55116 lines
2.4 MiB
55116 lines
2.4 MiB
* -------------------------------------------------------------------------- *
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* CGenFF: Topology for the Charmm General Force Field v. 4.6 *
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* for Small Molecule Drug Design *
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* -------------------------------------------------------------------------- *
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*
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36 1
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! -------------------------------------------------------------------------- !
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! References: - K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, !
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! J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov and !
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! A. D. Mackerell Jr., J. Comput. Chem. 2010, 31, 671-690. !
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! - W. Yu, X. He, K. Vanommeslaeghe, A. D. MacKerell Jr., !
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! J. Comput. Chem. 2012, 33, 2451-2468. !
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! -------------------------------------------------------------------------- !
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! IMPORTANT: This version contain new lone-pair definitions on aromatic !
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! halogens. NBFiX terms are introduced between the halogens and the carbonyl !
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! oxygen in amides. !
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! The following topology & parameter files should be read in the input files !
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! before reading top_all36_cgenff.rtf/par_all36_cgenff.prm for correctly !
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! implementing the NBFIX terms. !
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! 1) top_all36_prot.rtf/par_all36_prot.rtf !
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! 2) top_all36_na.rtf/par_all36_na.rtf !
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! 3) top_all36_carb.rtf/par_all36_carb.rtf !
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! !
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! -------------------------------------------------------------------------- !
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! Notes: - CGenFF is an ongoing project that is updated regularly. Please !
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! check http://mackerell.umaryland.edu/~kenno/cgenff/download.html !
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! and/or http://mackerell.umaryland.edu/ for updates! !
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! - As more functional groups will be introduced, small changes in !
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! existing parameters and/or charges may occur. !
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! - Comments in this file may be misleading. !
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! !
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! 2019-4 - Major changes in version 4.3 associated with synchronization of !
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! CGenFF release topology file and training file used for CGenFF !
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! program. See toppar_all.history with the CHARMM toppar release !
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! for more details. Search for "training" to changes required for !
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! CGenFF program training including concatonation of the biologicals !
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! in top_all36_cgenff.bio.training.rtf to the end of this file. !
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! -------------------------------------------------------------------------- !
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! Contributors: abar = Arghya Barman !
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! adm = Alexander D. MacKerell Jr. !
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! alr = Ashley L. Ringer !
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! cacha = Chayan Acharya !
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! ctsai = Cheng-Chieh Tsai !
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! ed = Eva Darian !
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! ejd = Elizabeth J. Denning !
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! erh = Elizabeth R. Hatcher Frush !
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! fylin = Fang-Yu Lin !
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! gmu = Goutam MUkherjee !
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! isg = Ignacio Soteras Gutiérrez !
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! jal = Justin A. Lemkul !
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! jhs = JiHyun Shim !
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! jing = Jing Huang !
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! kevo = Kenno VanOmmeslaeghe !
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! kundu = Sibsankar Kundu !
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! lf = Lei Fang !
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! lsk = Lakkaraju Sirish Kaushik !
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! mcs = Meagan C. Small !
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! mnoon = Muhammad Noon !
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! my = Mingjun Yang !
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! oashi = Taiji Oashi !
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! og = Olgun Guvench !
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! ozge = Ozge Yoluk !
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! pchat = Payal Chatterjee !
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! peml = Pedro Lopes !
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! pram = E. Prabhu Raman !
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! rima = Madhurima Jana !
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! rting = Ting Ran !
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! sc = Sherry (Hua) Chen !
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! ashal = Shalini Awasthi !
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! sna = Shanthi Nagarajan !
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! sz = Shijun Zhong !
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! viv = Igor Vorobyov !
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! xhe = Xibing He !
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! xxwy = Wenbo Yu !
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! yapol = Iakov Polyak !
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! yin = Daxu Yin !
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! yxu = You Xu !
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! -------------------------------------------------------------------------- !
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! All comments to ADM jr. via the CHARMM web site: www.charmm.org !
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! parameter set discussion forum !
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! -------------------------------------------------------------------------- !
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AUTOGENERATE ANGLE DIHE
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!hydrogens
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MASS -1 HGA1 1.00800 H ! alphatic proton, CH
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MASS -1 HGA2 1.00800 H ! alphatic proton, CH2
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MASS -1 HGA3 1.00800 H ! alphatic proton, CH3
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MASS -1 HGA4 1.00800 H ! alkene proton; RHC=
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MASS -1 HGA5 1.00800 H ! alkene proton; H2C=CR
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MASS -1 HGA6 1.00800 H ! aliphatic H on fluorinated C, monofluoro
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MASS -1 HGA7 1.00800 H ! aliphatic H on fluorinated C, difluoro
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MASS -1 HGAAM0 1.00800 H ! aliphatic H, NEUTRAL trimethylamine (#)
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MASS -1 HGAAM1 1.00800 H ! aliphatic H, NEUTRAL dimethylamine (#)
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MASS -1 HGAAM2 1.00800 H ! aliphatic H, NEUTRAL methylamine (#)
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!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY
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!on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens
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MASS -1 HGP1 1.00800 H ! polar H
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MASS -1 HGP2 1.00800 H ! polar H, +ve charge
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MASS -1 HGP3 1.00800 H ! polar H, thiol
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MASS -1 HGP4 1.00800 H ! polar H, neutral conjugated -NH2 group (NA bases)
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MASS -1 HGP5 1.00800 H ! polar H on quarternary ammonium salt (choline)
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MASS -1 HGPAM1 1.00800 H ! polar H, NEUTRAL dimethylamine (#), terminal alkyne H
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MASS -1 HGPAM2 1.00800 H ! polar H, NEUTRAL methylamine (#)
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MASS -1 HGPAM3 1.00800 H ! polar H, NEUTRAL ammonia (#)
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!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY
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!on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens
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MASS -1 HGR51 1.00800 H ! nonpolar H, neutral 5-mem planar ring C, LJ based on benzene
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MASS -1 HGR52 1.00800 H ! Aldehyde H, formamide H (RCOH); nonpolar H, neutral 5-mem planar ring C adjacent to heteroatom or + charge
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MASS -1 HGR53 1.00800 H ! nonpolar H, +ve charge HIS he1(+1)
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MASS -1 HGR61 1.00800 H ! aromatic H
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MASS -1 HGR62 1.00800 H ! nonpolar H, neutral 6-mem planar ring C adjacent to heteroatom
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MASS -1 HGR63 1.00800 H ! nonpolar H, NAD+ nicotineamide all ring CH hydrogens
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MASS -1 HGR71 1.00800 H ! nonpolar H, neutral 7-mem arom ring, AZUL, azulene, kevo
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!carbons
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MASS -1 CG1T1 12.01100 C ! internal alkyne R-C#C
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MASS -1 CG1T2 12.01100 C ! terminal alkyne H-C#C
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MASS -1 CG1N1 12.01100 C ! C for cyano group
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MASS -1 CG2D1 12.01100 C ! alkene; RHC= ; imine C
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MASS -1 CG2D2 12.01100 C ! alkene; H2C=
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MASS -1 CG2D1O 12.01100 C ! double bond carbon adjacent to heteroatom. In conjugated systems, the atom to which it is double bonded must be CG2DC1.
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MASS -1 CG2D2O 12.01100 C ! double bond carbon adjacent to heteroatom. In conjugated systems, the atom to which it is double bonded must be CG2DC2.
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MASS -1 CG2DC1 12.01100 C ! conjugated alkenes, R2C=CR2
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MASS -1 CG2DC2 12.01100 C ! conjugated alkenes, R2C=CR2
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MASS -1 CG2DC3 12.01100 C ! conjugated alkenes, H2C=
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MASS -1 CG2N1 12.01100 C ! conjugated C in guanidine/guanidinium
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MASS -1 CG2N2 12.01100 C ! conjugated C in amidinium cation
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MASS -1 CG2O1 12.01100 C ! carbonyl C: amides
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MASS -1 CG2O2 12.01100 C ! carbonyl C: esters, [neutral] carboxylic acids
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MASS -1 CG2O3 12.01100 C ! carbonyl C: [negative] carboxylates
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MASS -1 CG2O4 12.01100 C ! carbonyl C: aldehydes
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MASS -1 CG2O5 12.01100 C ! carbonyl C: ketones
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MASS -1 CG2O6 12.01100 C ! carbonyl C: urea, carbonate
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MASS -1 CG2O7 12.01100 C ! CO2 carbon
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MASS -1 CG2R51 12.01100 C ! 5-mem ring, his CG, CD2(0), trp
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MASS -1 CG2R52 12.01100 C ! 5-mem ring, double bound to N, PYRZ, pyrazole
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MASS -1 CG2R53 12.01100 C ! 5-mem ring, double bound to N and adjacent to another heteroatom, purine C8, his CE1 (0,+1), 2PDO, kevo
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MASS -1 CG2R57 12.01100 C ! 5-mem ring, bipyrroles
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MASS -1 CG25C1 12.01100 C ! same as CG2DC1 but in 5-membered ring with exocyclic double bond
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MASS -1 CG25C2 12.01100 C ! same as CG2DC2 but in 5-membered ring with exocyclic double bond
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MASS -1 CG251O 12.01100 C ! same as CG2D1O but in 5-membered ring with exocyclic double bond
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MASS -1 CG252O 12.01100 C ! same as CG2D2O but in 5-membered ring with exocyclic double bond
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MASS -1 CG2R61 12.01100 C ! 6-mem aromatic C
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MASS -1 CG2R62 12.01100 C ! 6-mem aromatic C for protonated pyridine (NIC) and rings containing carbonyls (see CG2R63) (NA)
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MASS -1 CG2R63 12.01100 C ! 6-mem aromatic amide carbon (NA) (and other 6-mem aromatic carbonyls?)
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MASS -1 CG2R64 12.01100 C ! 6-mem aromatic amidine and guanidine carbon (between 2 or 3 Ns and double-bound to one of them), NA, PYRM
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MASS -1 CG2R66 12.01100 C ! 6-mem aromatic carbon bound to F
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MASS -1 CG2R67 12.01100 C ! 6-mem aromatic carbon of biphenyl
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MASS -1 CG2RC0 12.01100 C ! 6/5-mem ring bridging C, guanine C4,C5, trp
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MASS -1 CG2R71 12.01100 C ! 7-mem ring arom C, AZUL, azulene, kevo
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MASS -1 CG2RC7 12.01100 C ! sp2 ring connection with single bond(!), AZUL, azulene, kevo
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MASS -1 CG301 12.01100 C ! aliphatic C, no hydrogens, neopentane
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MASS -1 CG302 12.01100 C ! aliphatic C, no hydrogens, trifluoromethyl
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MASS -1 CG311 12.01100 C ! aliphatic C with 1 H, CH
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MASS -1 CG312 12.01100 C ! aliphatic C with 1 H, difluoromethyl
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MASS -1 CG314 12.01100 C ! aliphatic C with 1 H, adjacent to positive N (PROT NTER) (+)
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MASS -1 CG321 12.01100 C ! aliphatic C for CH2
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MASS -1 CG322 12.01100 C ! aliphatic C for CH2, monofluoromethyl
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MASS -1 CG323 12.01100 C ! aliphatic C for CH2, thiolate carbon
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MASS -1 CG324 12.01100 C ! aliphatic C for CH2, adjacent to positive N (piperidine) (+)
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MASS -1 CG331 12.01100 C ! aliphatic C for methyl group (-CH3)
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MASS -1 CG334 12.01100 C ! aliphatic C for methyl group (-CH3), adjacent to positive N (PROT NTER) (+)
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MASS -1 CG3AM0 12.01100 C ! aliphatic C for CH3, NEUTRAL trimethylamine methyl carbon (#)
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MASS -1 CG3AM1 12.01100 C ! aliphatic C for CH3, NEUTRAL dimethylamine methyl carbon (#)
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MASS -1 CG3AM2 12.01100 C ! aliphatic C for CH3, NEUTRAL methylamine methyl carbon (#)
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|
!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY
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!on NEUTRAL METHYLAMINE groups, NOT ETHYL, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens
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MASS -1 CG3C31 12.01100 C ! cyclopropyl carbon
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MASS -1 CG3C41 12.01100 C ! cyclobutyl carbon
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MASS -1 CG3C50 12.01100 C ! 5-mem ring aliphatic quarternary C (cholesterol, bile acids)
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MASS -1 CG3C51 12.01100 C ! 5-mem ring aliphatic CH (proline CA, furanoses)
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MASS -1 CG3C52 12.01100 C ! 5-mem ring aliphatic CH2 (proline CB/CG/CD, THF, deoxyribose)
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MASS -1 CG3C53 12.01100 C ! 5-mem ring aliphatic CH adjacent to positive N (proline.H+ CA) (+)
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MASS -1 CG3C54 12.01100 C ! 5-mem ring aliphatic CH2 adjacent to positive N (proline.H+ CD) (+)
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MASS -1 CG3RC1 12.01100 C ! bridgehead in bicyclic systems containing at least one 5-membered or smaller ring
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!(+) Includes protonated Schiff base (NG3D5, NG2R52 in 2HPP) but NOT amidinium (NG2R52 in IMIM), guanidinium
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!nitrogens
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MASS -1 NG1T1 14.00700 N ! N for cyano group
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!MASS -1 NG1D1 14.00700 N ! terminal N in azides, lsk
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MASS -1 NG2D1 14.00700 ! N for neutral imine/Schiff's base (C=N-R, acyclic amidine, gunaidine)
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MASS -1 NG2S0 14.00700 N ! N,N-disubstituted amide, proline N (CO=NRR')
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MASS -1 NG2S1 14.00700 N ! peptide nitrogen (CO=NHR)
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MASS -1 NG2S2 14.00700 N ! terminal amide nitrogen (CO=NH2)
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MASS -1 NG2S3 14.00700 N ! external amine ring nitrogen (planar/aniline), phosphoramidate
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!MASS -1 NG2S4 14.00700 N ! neutral hydroxamic acid
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MASS -1 NG2O1 14.00700 N ! NITB, nitrobenzene
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MASS -1 NG2P1 14.00700 N ! N for protonated imine/Schiff's base (C=N(+)H-R, acyclic amidinium, guanidinium)
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MASS -1 NG2R43 14.00700 N ! amide in 4-memebered ring (planar), AZDO, lsk
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MASS -1 NG2R50 14.00700 N ! double bound neutral 5-mem planar ring, purine N7
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MASS -1 NG2R51 14.00700 N ! single bound neutral 5-mem planar (all atom types sp2) ring, his, trp pyrrole (fused)
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MASS -1 NG2R52 14.00700 N ! protonated schiff base, amidinium, guanidinium in 5-membered ring, HIS, 2HPP, kevo
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MASS -1 NG2R53 14.00700 N ! amide in 5-memebered NON-SP2 ring (slightly pyramidized), 2PDO, kevo
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MASS -1 NG2R57 14.00700 N ! 5-mem ring, bipyrroles
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MASS -1 NG2R60 14.00700 N ! double bound neutral 6-mem planar ring, pyr1, pyzn
|
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MASS -1 NG2R61 14.00700 N ! single bound neutral 6-mem planar ring imino nitrogen; glycosyl linkage
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MASS -1 NG2R62 14.00700 N ! double bound 6-mem planar ring with heteroatoms in o or m, pyrd, pyrm
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MASS -1 NG2R67 14.00700 N ! 6-mem planar ring substituted with 6-mem planar ring (N-phenyl pyridinones etc.)
|
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MASS -1 NG2RC0 14.00700 N ! 6/5-mem ring bridging N, indolizine, INDZ, kevo
|
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MASS -1 NG301 14.00700 N ! neutral trimethylamine nitrogen
|
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MASS -1 NG311 14.00700 N ! neutral dimethylamine nitrogen
|
|
MASS -1 NG321 14.00700 N ! neutral methylamine nitrogen
|
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MASS -1 NG331 14.00700 N ! neutral ammonia nitrogen
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MASS -1 NG3C51 14.00700 N ! secondary sp3 amine in 5-membered ring
|
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MASS -1 NG3N1 14.00700 N ! N in hydrazine, HDZN
|
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MASS -1 NG3P0 14.00700 N ! quarternary N+, choline
|
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MASS -1 NG3P1 14.00700 N ! tertiary NH+ (PIP)
|
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MASS -1 NG3P2 14.00700 N ! secondary NH2+ (proline)
|
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MASS -1 NG3P3 14.00700 N ! primary NH3+, phosphatidylethanolamine
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|
!oxygens
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MASS -1 OG2D1 15.99940 O ! carbonyl O: amides, esters, [neutral] carboxylic acids, aldehydes, urea
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MASS -1 OG2D2 15.99940 O ! carbonyl O: negative groups: carboxylates, carbonate
|
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MASS -1 OG2D3 15.99940 O ! carbonyl O: ketones
|
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MASS -1 OG2D4 15.99940 O ! 6-mem aromatic carbonyl oxygen (nucleic bases)
|
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MASS -1 OG2D5 15.99940 O ! CO2 oxygen
|
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MASS -1 OG2N1 15.99940 O ! NITB, nitrobenzene
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MASS -1 OG2P1 15.99940 O ! =O in phosphate or sulfate
|
|
MASS -1 OG2R50 15.99940 O ! FURA, furan
|
|
MASS -1 OG3R60 15.99940 O ! O in 6-mem cyclic enol ether (PY01, PY02) or ester
|
|
MASS -1 OG301 15.99940 O ! ether -O- !SHOULD WE HAVE A SEPARATE ENOL ETHER??? IF YES, SHOULD WE MERGE IT WITH OG3R60???
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MASS -1 OG302 15.99940 O ! ester -O-
|
|
MASS -1 OG303 15.99940 O ! phosphate/sulfate ester oxygen
|
|
MASS -1 OG304 15.99940 O ! linkage oxygen in pyrophosphate/pyrosulphate
|
|
MASS -1 OG311 15.99940 O ! hydroxyl oxygen
|
|
MASS -1 OG312 15.99940 O ! ionized alcohol oxygen
|
|
MASS -1 OG3C31 15.99940 O ! epoxide oxygen, 1EOX, 1BOX, sc
|
|
MASS -1 OG3C51 15.99940 O ! 5-mem furanose ring oxygen (ether)
|
|
MASS -1 OG3C61 15.99940 O ! DIOX, dioxane, ether in 6-membered ring !SHOULD WE MERGE THIS WITH OG3R60???
|
|
!sulphurs
|
|
MASS -1 SG2D1 32.06000 S ! thiocarbonyl S
|
|
MASS -1 SG2R50 32.06000 S ! THIP, thiophene
|
|
MASS -1 SG311 32.06000 S ! sulphur, SH, -S-
|
|
MASS -1 SG301 32.06000 S ! sulfur C-S-S-C type
|
|
MASS -1 SG302 32.06000 S ! thiolate sulfur (-1)
|
|
MASS -1 SG3O1 32.06000 S ! sulfate -1 sulfur
|
|
MASS -1 SG3O2 32.06000 S ! neutral sulfone/sulfonamide sulfur
|
|
MASS -1 SG3O3 32.06000 S ! neutral sulfoxide sulfur
|
|
!halogens
|
|
MASS -1 CLGA1 35.45300 Cl ! CLET, DCLE, chloroethane, 1,1-dichloroethane
|
|
MASS -1 CLGA3 35.45300 Cl ! TCLE, 1,1,1-trichloroethane
|
|
MASS -1 CLGR1 35.45300 Cl ! CHLB, chlorobenzene
|
|
MASS -1 BRGA1 79.90400 Br ! BRET, bromoethane
|
|
MASS -1 BRGA2 79.90400 Br ! DBRE, 1,1-dibromoethane
|
|
MASS -1 BRGA3 79.90400 Br ! TBRE, 1,1,1-dibromoethane
|
|
MASS -1 BRGR1 79.90400 Br ! BROB, bromobenzene
|
|
MASS -1 IGR1 126.90447 I ! IODB, iodobenzene
|
|
MASS -1 FGA1 18.99800 F ! aliphatic fluorine, monofluoro
|
|
MASS -1 FGA2 18.99800 F ! aliphatic fluorine, difluoro
|
|
MASS -1 FGA3 18.99800 F ! aliphatic fluorine, trifluoro
|
|
MASS -1 FGP1 18.99800 F ! anionic F, for ALF4 AlF4-
|
|
MASS -1 FGR1 18.99800 F ! aromatic flourine
|
|
!miscellaneous
|
|
MASS -1 PG0 30.97380 P ! neutral phosphate
|
|
MASS -1 PG1 30.97380 P ! phosphate -1
|
|
MASS -1 PG2 30.97380 P ! phosphate -2
|
|
MASS -1 ALG1 26.98154 Al ! Aluminum, for ALF4, AlF4-
|
|
!
|
|
MASS -1 LPH 0.00000 X ! Lone pair for halogens, change name to LPG for training
|
|
!
|
|
MASS -1 SG2P1 32.06000 S ! mono-thio S-P bond
|
|
MASS -1 OG2S1 15.99940 O ! mono-thio S-P bond modulated oxygen
|
|
MASS -1 SG2P2 32.06000 S ! di-thio S-P bond
|
|
MASS -1 SEGD1 78.96000 Se ! selenocarbonyl Se
|
|
MASS -1 BG201 10.81100 B ! Boronic acid B
|
|
|
|
DEFA FIRS NONE LAST NONE
|
|
AUTO ANGLES DIHE PATCH DRUDE
|
|
|
|
!RESI TIP3 0.00 ! H2O, tip3p water model, generate using noangle nodihedral
|
|
!GROUP
|
|
!ATOM OH2 OGTIP3 -0.834
|
|
!ATOM H1 HGTIP3 0.417
|
|
!ATOM H2 HGTIP3 0.417
|
|
!BOND OH2 H1 OH2 H2 H1 H2 ! the last bond is needed for shake
|
|
!ANGLE H1 OH2 H2 ! required
|
|
!ACCEPTOR OH2
|
|
!PATCHING FIRS NONE LAST NONE
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|
|
|
!protein model compounds
|
|
!toppar_all22_model_aliphatic.str
|
|
RESI ACET -1.00 ! C2H3O2, acetate, K. Kuczera
|
|
GROUP
|
|
ATOM C1 CG331 -0.37
|
|
ATOM C2 CG2O3 0.62 ! H1 O1 (-)
|
|
ATOM H1 HGA3 0.09 ! | /
|
|
ATOM H2 HGA3 0.09 ! H2--C1--C2
|
|
ATOM H3 HGA3 0.09 ! | \\
|
|
ATOM O1 OG2D2 -0.76 ! H3 O2
|
|
ATOM O2 OG2D2 -0.76
|
|
BOND C1 H1 C1 H2 C1 H3
|
|
BOND C1 C2 C2 O1
|
|
DOUBLE C2 O2
|
|
IMPR C2 O2 O1 C1
|
|
IC O1 C2 C1 H1 0.00 0.00 0.0 0.00 0.00
|
|
IC C2 H1 *C1 H2 0.00 0.00 120.0 0.00 0.00
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|
IC C2 H1 *C1 H3 0.00 0.00 -120.0 0.00 0.00
|
|
IC C1 O1 *C2 O2 0.00 0.00 180.0 0.00 0.00
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI PROA -1.00 ! C3H5O2, propionic acid
|
|
GROUP
|
|
ATOM C2 CG321 -0.28
|
|
ATOM C1 CG2O3 0.62 ! H21 O1 (-)
|
|
ATOM H21 HGA2 0.09 ! | /
|
|
ATOM H22 HGA2 0.09 ! H22-C2--C1
|
|
! | \\
|
|
ATOM O1 OG2D2 -0.76 ! | O2
|
|
ATOM O2 OG2D2 -0.76 !H31--C3
|
|
GROUP ! | \
|
|
ATOM C3 CG331 -0.27 ! H32 H33
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C1 O1
|
|
BOND C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
DOUBLE C1 O2
|
|
IMPR C1 O2 O1 C2
|
|
|
|
IC O1 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C2 C1 O2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C2 C1 O1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 C2 *C1 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI GUAN 1.00 ! CH6N3, guandinium, K. Kuczera
|
|
GROUP
|
|
ATOM C CG2N1 0.64 ! H11 H12
|
|
ATOM N1 NG2P1 -0.80 ! \ /
|
|
ATOM H11 HGP2 0.46 ! N1 (+)
|
|
ATOM H12 HGP2 0.46 ! ||
|
|
ATOM N2 NG2P1 -0.80 ! C
|
|
ATOM H21 HGP2 0.46 ! / \
|
|
ATOM H22 HGP2 0.46 ! H21-N2 N3-H31
|
|
ATOM N3 NG2P1 -0.80 ! | |
|
|
ATOM H31 HGP2 0.46 ! H22 H32
|
|
ATOM H32 HGP2 0.46
|
|
BOND C N2 C N3
|
|
DOUBLE C N1
|
|
BOND N1 H11 N1 H12 N2 H21 N2 H22 N3 H31 N3 H32
|
|
IMPR C N2 N3 N1 ! reordered for CGenFF program synchronization, 2019/4
|
|
IC H11 N1 C N2 0.00 0.00 0.0 0.00 0.00
|
|
IC H11 N1 C N3 0.00 0.00 180.0 0.00 0.00
|
|
IC H12 N1 C N3 0.00 0.00 0.0 0.00 0.00
|
|
IC H21 N2 C N1 0.00 0.00 0.0 0.00 0.00
|
|
IC H22 N2 C N3 0.00 0.00 0.0 0.00 0.00
|
|
IC H31 N3 C N1 0.00 0.00 0.0 0.00 0.00
|
|
IC H32 N3 C N2 0.00 0.00 0.0 0.00 0.00
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI MGUA 1.00 ! C2H8N3, methyl-guanidinium
|
|
GROUP
|
|
ATOM C CG2N1 0.64 ! H11 H12
|
|
ATOM N1 NG2P1 -0.80 ! \ /
|
|
ATOM H11 HGP2 0.46 ! N1 (+)
|
|
ATOM H12 HGP2 0.46 ! ||
|
|
ATOM N2 NG2P1 -0.80 ! C HC1
|
|
ATOM H21 HGP2 0.46 ! / \ /
|
|
ATOM H22 HGP2 0.46 ! H21-N2 N3--C2-HC2
|
|
ATOM N3 NG2P1 -0.70 ! | | \
|
|
ATOM H31 HGP2 0.44 ! H22 H31 HC3
|
|
ATOM C2 CG334 0.11
|
|
ATOM HC1 HGA3 0.09
|
|
ATOM HC2 HGA3 0.09
|
|
ATOM HC3 HGA3 0.09
|
|
BOND C N2 C N3
|
|
DOUBLE C N1
|
|
BOND N1 H11 N1 H12 N2 H21 N2 H22 N3 H31 N3 C2
|
|
BOND C2 HC1 C2 HC2 C2 HC3
|
|
IMPR C N2 N3 N1 ! reordered for CGenFF program synchronization, 2019/4
|
|
IC H11 N1 C N2 0.00 0.00 0.0 0.00 0.00
|
|
IC H11 N1 C N3 0.00 0.00 180.0 0.00 0.00
|
|
IC H12 N1 C N3 0.00 0.00 0.0 0.00 0.00
|
|
IC H21 N2 C N1 0.00 0.00 0.0 0.00 0.00
|
|
IC H22 N2 C N3 0.00 0.00 0.0 0.00 0.00
|
|
IC H31 N3 C N1 0.00 0.00 0.0 0.00 0.00
|
|
IC C2 N3 C N1 0.00 0.00 180.0 0.00 0.00
|
|
IC C N3 C2 HC1 0.00 0.00 0.0 0.00 0.00
|
|
IC C N3 C2 HC2 0.00 0.00 120.0 0.00 0.00
|
|
IC C N3 C2 HC3 0.00 0.00 240.0 0.00 0.00
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI GLYN 0.00 ! C2H5NO2, neutral glycine
|
|
GROUP
|
|
ATOM N NG321 -0.96
|
|
ATOM HT1 HGPAM2 0.34 ! HT1 HT2
|
|
ATOM HT2 HGPAM2 0.34 ! \ /
|
|
ATOM CA CG321 0.10 ! N
|
|
ATOM HA1 HGA2 0.09 ! |
|
|
ATOM HA2 HGA2 0.09 ! HA1-CA-HA2
|
|
GROUP ! |
|
|
ATOM C CG2O2 0.75 ! C
|
|
ATOM OT1 OG2D1 -0.55 ! // \
|
|
ATOM OT2 OG311 -0.63 ! OT1 OT2
|
|
ATOM HO2 HGP1 0.43 ! |
|
|
! HO2
|
|
!charges on CH2 adjusted for CGenFF program synchronization, 2019/4
|
|
BOND N CA CA C C OT2 OT2 HO2
|
|
BOND N HT1 N HT2 CA HA1 CA HA2
|
|
DOUBLE OT1 C
|
|
DONO HT1 N
|
|
DONO HT2 N
|
|
DONO HO2 OT2
|
|
IMPR C CA OT1 OT2
|
|
IC N CA C OT1 1.5010 119.00 88.76 126.10 1.2218
|
|
IC N CA C OT2 1.5010 119.00 -111.57 113.44 1.3958
|
|
IC OT1 OT2 *C CA 1.2218 117.44 -161.57 113.44 1.5780
|
|
IC CA C OT2 HO2 1.5780 113.44 -168.97 107.16 0.9565
|
|
IC C CA N HT1 1.5780 119.00 164.86 110.99 1.0023
|
|
IC C CA N HT2 1.5780 119.00 -77.98 111.22 1.0030
|
|
IC N C *CA HA1 1.5010 119.00 120.0 110.0 1.1
|
|
IC N C *CA HA2 1.5010 119.00 -120.0 110.0 1.1
|
|
PATCHING FIRS NONE LAST NONE
|
|
|
|
RESI MAMM 1.00 ! CH6N, methylammonium, K. Kuczera
|
|
GROUP
|
|
ATOM CE CG334 0.04
|
|
ATOM NZ NG3P3 -0.30 ! HE1 HZ1
|
|
ATOM HE1 HGA3 0.09 ! \ (+) |
|
|
ATOM HE2 HGA3 0.09 !HE2-CE---NZ--HZ2
|
|
ATOM HE3 HGA3 0.09 ! / |
|
|
ATOM HZ1 HGP2 0.33 ! HE3 HZ3
|
|
ATOM HZ2 HGP2 0.33
|
|
ATOM HZ3 HGP2 0.33
|
|
!charges on CH3 adjusted for CGenFF program synchronization, 2019/4
|
|
BOND CE HE1 CE HE2 CE HE3
|
|
BOND CE NZ NZ HZ1 NZ HZ2 NZ HZ3
|
|
IC NZ HE3 *CE HE1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC NZ HE3 *CE HE2 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC HE3 CE NZ HZ3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE HZ3 *NZ HZ1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC CE HZ3 *NZ HZ2 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI EAMM 1.00 ! C2H8N, ethylammonium, adm jr.
|
|
GROUP
|
|
ATOM CE CG324 0.13
|
|
ATOM NZ NG3P3 -0.30 ! HE1 HZ1
|
|
ATOM HE1 HGA2 0.09 ! \ (+) |
|
|
ATOM HE2 HGA2 0.09 !HE2-CE---NZ--HZ2
|
|
! / |
|
|
ATOM HZ1 HGP2 0.33 ! / HZ3
|
|
ATOM HZ2 HGP2 0.33 ! C1-H13
|
|
ATOM HZ3 HGP2 0.33 ! / \
|
|
GROUP !H11 H12
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
!charges on CH2 adjusted for CGenFF program synchronization, 2019/4
|
|
BOND CE HE1 CE HE2 CE C1
|
|
BOND CE NZ NZ HZ1 NZ HZ2 NZ HZ3
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
|
|
IC H11 C1 CE NZ 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 NZ *CE HE1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC HE1 NZ *CE HE2 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC HE1 CE NZ HZ1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC HZ1 CE *NZ HZ2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC HZ1 CE *NZ HZ3 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC HE1 CE C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 CE *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 CE *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI ACEH 0.00 ! C2H4O2, acetic acid, ADM jr.
|
|
GROUP
|
|
ATOM C2 CG331 -0.30
|
|
ATOM C1 CG2O2 0.75 ! H21 O2
|
|
ATOM H21 HGA3 0.09 ! \ //
|
|
ATOM H22 HGA3 0.09 ! H22-C2--C1
|
|
ATOM H23 HGA3 0.09 ! / \
|
|
ATOM O2 OG2D1 -0.55 ! H23 O1-HO1
|
|
ATOM O1 OG311 -0.60
|
|
ATOM HO1 HGP1 0.43
|
|
BOND C1 O1 O1 HO1 C1 C2 C2 H21 C2 H22 C2 H23
|
|
DOUBLE C1 O2
|
|
IMPR C1 C2 O2 O1
|
|
DONO BLNK HO1 ! O1
|
|
ACCE O1
|
|
ACCE O2
|
|
IC O2 C1 C2 H21 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC HO1 O1 C1 O2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC HO1 O1 C1 C2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC O1 C1 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC O1 C1 C2 H22 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC O1 C1 C2 H23 0.0000 0.0000 -60.0000 0.0000 0.0000
|
|
|
|
RESI MEOH 0.00 ! CH4O, methanol, adm jr.
|
|
GROUP
|
|
ATOM CB CG331 -0.04 ! H11
|
|
ATOM OG OG311 -0.65 ! \
|
|
ATOM HG1 HGP1 0.42 ! H12--C1--O1
|
|
ATOM HB1 HGA3 0.09 ! / \
|
|
ATOM HB2 HGA3 0.09 ! H13 HO1
|
|
ATOM HB3 HGA3 0.09
|
|
BOND CB OG OG HG1
|
|
BOND CB HB1 CB HB2 CB HB3
|
|
DONO HG1 OG
|
|
ACCE OG
|
|
! only for analysis
|
|
IC HG1 OG CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC OG HB1 *CB HB2 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC OG HB1 *CB HB3 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
RESI METO -1.00 ! CH3O, methoxide, adm jr.
|
|
GROUP ! order of atoms to match that used in ab initio
|
|
ATOM CB CG331 -0.35 ! HB1
|
|
ATOM OG OG312 -0.92 ! \
|
|
! HB2--CB--OG (-)
|
|
ATOM HB1 HGA3 0.09 ! /
|
|
ATOM HB2 HGA3 0.09 ! HB3
|
|
ATOM HB3 HGA3 0.09
|
|
!charges on CH3 adjusted for CGenFF program synchronization, 2019/4
|
|
BOND CB OG
|
|
BOND CB HB1 CB HB2 CB HB3
|
|
ACCE OG
|
|
! only for analysis
|
|
IC HB2 OG CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC OG HB2 *CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC OG CB HB1 HB2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI ETOH 0.00 ! C2H6O, Ethanol, adm jr.
|
|
GROUP
|
|
ATOM C1 CG321 0.05 ! H21 H11 H12
|
|
ATOM O1 OG311 -0.65 ! \ \ /
|
|
ATOM HO1 HGP1 0.42 ! H22--C2--C1
|
|
ATOM H11 HGA2 0.09 ! / \
|
|
ATOM H12 HGA2 0.09 ! H23 O1--HO1
|
|
GROUP
|
|
ATOM C2 CG331 -0.27
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
BOND C1 C2 C1 O1 C1 H11 C1 H12 O1 HO1
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
DONO HO1 O1
|
|
ACCE O1
|
|
! for ic build
|
|
IC O1 C1 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C1 H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C1 H21 *C2 H23 0.0000 0.0000 240.0000 0.0000 0.0000
|
|
IC O1 C2 *C1 H11 0.0000 0.0000 240.0000 0.0000 0.0000
|
|
IC O1 C2 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C2 C1 O1 HO1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI ETO -1.00 ! C2H5O, Ethoxide, adm jr.
|
|
GROUP
|
|
ATOM OG OG312 -0.92 ! HA1 HB1 HB2
|
|
ATOM CB CG321 -0.26 ! \ \ /
|
|
ATOM CA CG331 -0.27 ! HA2--CA--CB
|
|
ATOM HB1 HGA2 0.09 ! / \
|
|
ATOM HB2 HGA2 0.09 ! HA3 OG (-)
|
|
ATOM HA1 HGA3 0.09
|
|
ATOM HA2 HGA3 0.09
|
|
ATOM HA3 HGA3 0.09
|
|
!charges on CH2 adjusted for CGenFF program synchronization, 2019/4
|
|
BOND CA CB CB OG CB HB1 CB HB2
|
|
BOND CA HA1 CA HA2 CA HA3
|
|
ACCE OG
|
|
! for ic build
|
|
IC CB CA HA1 HA2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA OG CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA OG CB HB2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA OG CB HB3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC OG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC OG CB CA HA2 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC OG CB CA HA3 0.0000 0.0000 300.0000 0.0000 0.0000
|
|
IC HA1 CA CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC HA1 CA CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000
|
|
|
|
RESI PRO2 0.00 ! C3H8O, 2-propanol, adm jr.
|
|
GROUP
|
|
ATOM C2 CG311 0.14 ! H12 H13 H33 H32
|
|
ATOM O2 OG311 -0.65 ! \ / \ /
|
|
ATOM HO2 HGP1 0.42 ! H11--C1 C3--H31
|
|
ATOM H21 HGA1 0.09 ! \ /
|
|
GROUP ! C2
|
|
ATOM C1 CG331 -0.27 ! / \
|
|
ATOM H11 HGA3 0.09 ! O2 H21
|
|
ATOM H12 HGA3 0.09 ! |
|
|
ATOM H13 HGA3 0.09 ! HO2
|
|
GROUP
|
|
ATOM C3 CG331 -0.27
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
BOND C1 C2 C2 C3 C2 O2 C2 H21 O2 HO2
|
|
BOND C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C3 H33
|
|
DONO HO2 O2
|
|
ACCE O2
|
|
IC C1 C2 C3 H31 0.0000 0.000 180.0000 0.000 0.0000
|
|
IC C2 H31 *C3 H32 0.0000 0.000 120.0000 0.000 0.0000
|
|
IC C2 H31 *C3 H33 0.0000 0.000 -120.0000 0.000 0.0000
|
|
IC C3 C2 C1 H11 0.0000 0.000 180.0000 0.000 0.0000
|
|
IC C2 H11 *C1 H12 0.0000 0.000 120.0000 0.000 0.0000
|
|
IC C2 H11 *C1 H13 0.0000 0.000 -120.0000 0.000 0.0000
|
|
IC C1 C3 *C2 O2 0.0000 0.000 120.0000 0.000 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.000 -120.0000 0.000 0.0000
|
|
IC C3 C2 O2 HO2 0.0000 0.000 180.0000 0.000 0.0000
|
|
|
|
RESI FORM 0.00 ! CH3NO, formamide, adm jr.
|
|
GROUP
|
|
ATOM HA HGR52 0.08
|
|
ATOM C CG2O1 0.42 ! O Hc
|
|
ATOM N NG2S2 -0.69 ! \\ /
|
|
ATOM HC HGP1 0.35 ! C--N
|
|
ATOM HT HGP1 0.35 ! / \
|
|
ATOM O OG2D1 -0.51 ! HA Ht
|
|
|
|
BOND C HA C N N HC N HT
|
|
DOUBLE C O
|
|
!BOND O DUM
|
|
IMPR C N O HA
|
|
! GAS PHASE GEOMETRY
|
|
!IC DUM O C N 1.00 90.0 0. 124.70 1.352
|
|
!Gives strange error:
|
|
!IC O C N HC 1.2190 124.70 0. 118.50 1.0016 ! variable 1
|
|
!IC HC N C HA 1.0016 118.50 180. 112.70 1.0980 ! variable 2
|
|
!IC O C N HT 1.2190 124.70 180. 120.00 1.0015 ! variable 3
|
|
!Works with IC param:
|
|
IC O C N HT 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC O N *C HA 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C HT *N HC 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI ACEM 0.00 ! C2H5NO, acetamide, adm jr.
|
|
! the amide charges listed below are used in asparagine and glutamine
|
|
! if Hc and HT are made equivalent use N = -0.64, Hc = HT = 0.32
|
|
GROUP
|
|
ATOM CC CG331 -0.27
|
|
ATOM C CG2O1 0.55 ! HC1 Ht
|
|
ATOM N NG2S2 -0.62 ! \ /
|
|
ATOM HC HGP1 0.32 ! HC2--CC--C---N
|
|
ATOM HT HGP1 0.30 ! / || \
|
|
ATOM O OG2D1 -0.55 ! HC3 O Hc
|
|
ATOM HC1 HGA3 0.09
|
|
ATOM HC2 HGA3 0.09
|
|
ATOM HC3 HGA3 0.09
|
|
!atom dum dum 0.0 ! dummy for ic build
|
|
BOND C N N HC N HT
|
|
DOUBLE C O
|
|
BOND C CC CC HC1 CC HC2 CC HC3
|
|
!BOND O DUM
|
|
IMPR C CC N O
|
|
! GAS PHASE GEOMETRY
|
|
IC HC1 CC C N 1.0832 113.80 180. 124.70 1.3523
|
|
IC O C N HC 1.2012 124.70 0. 118.63 0.9929 ! variable 1
|
|
IC O C N HT 1.2012 124.70 180. 120.92 0.9960 ! variable 3
|
|
IC HC N C CC 1.0016 118.63 180. 115.65 1.5150 ! variable 2
|
|
IC O C CC HC1 1.2012 123.27 0. 113.80 1.0832
|
|
IC O C CC HC2 1.2012 123.27 120. 108.52 1.0836
|
|
IC O C CC HC3 1.2012 123.27 300. 108.52 1.0836
|
|
|
|
RESI PRAM 0.00 ! C3H7NO, propionamide, adm jr.
|
|
! the amide charges listed below are used in asparagine and glutamine
|
|
! if Hc and HT are made equivalent use N = -0.64, Hc = HT = 0.32
|
|
GROUP
|
|
ATOM CC CG321 -0.18
|
|
ATOM C CG2O1 0.55 ! HC1 Ht
|
|
ATOM N NG2S2 -0.62 ! \ /
|
|
ATOM HC HGP1 0.32 ! HC2--CC--C---N
|
|
ATOM HT HGP1 0.30 ! / || \
|
|
ATOM O OG2D1 -0.55 ! / O Hc
|
|
ATOM HC1 HGA2 0.09 ! C1-H13
|
|
ATOM HC2 HGA2 0.09 ! / \
|
|
GROUP !H11 H12
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
!atom dum dum 0.0 ! dummy for ic build
|
|
BOND C N N HC N HT
|
|
DOUBLE C O
|
|
BOND C CC CC HC1 CC HC2 CC C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
!BOND O DUM
|
|
IMPR C CC N O
|
|
! GAS PHASE GEOMETRY
|
|
IC HC1 CC C N 1.0832 113.80 180. 124.70 1.3523
|
|
IC O C N HC 1.2012 124.70 0. 118.63 0.9929 ! variable 1
|
|
IC O C N HT 1.2012 124.70 180. 120.92 0.9960 ! variable 3
|
|
IC HC N C CC 1.0016 118.63 180. 115.65 1.5150 ! variable 2
|
|
IC O C CC HC1 1.2012 123.27 60. 113.80 1.0832
|
|
IC O C CC HC2 1.2012 123.27 300. 108.52 1.0836
|
|
IC O C CC C1 1.2012 123.27 180. 108.52 1.5000
|
|
IC C CC C1 H11 0.0 0.0 180. 0.0 0.0
|
|
IC C CC C1 H12 0.0 0.0 60. 0.0 0.0
|
|
IC C CC C1 H13 0.0 0.0 300. 0.0 0.0
|
|
|
|
|
|
RESI NMA 0.00 ! C3H7NO, N-methylacetamide, Louis Kuchnir
|
|
GROUP
|
|
ATOM CL CG331 -0.27
|
|
ATOM HL1 HGA3 0.09
|
|
ATOM HL2 HGA3 0.09
|
|
ATOM HL3 HGA3 0.09
|
|
ATOM C CG2O1 0.51
|
|
ATOM O OG2D1 -0.51
|
|
ATOM N NG2S1 -0.47
|
|
ATOM H HGP1 0.31
|
|
ATOM CR CG331 -0.11
|
|
ATOM HR1 HGA3 0.09
|
|
ATOM HR2 HGA3 0.09
|
|
ATOM HR3 HGA3 0.09
|
|
BOND HL1 CL HL2 CL HL3 CL ! N-Methylacetamide:
|
|
BOND CL C C N N CR ! HL1\ O /HR1
|
|
BOND N H ! HL2-- CL -- C -- N -- CR --HR2
|
|
BOND HR1 CR HR2 CR HR3 CR ! HL3/ H \HR3
|
|
DOUBLE C O
|
|
IMPR C CL N O
|
|
|
|
IC O C N H 1.2233 122.84 180. 119.23 0.9933 ! variable 1
|
|
IC H N C CL 0.9933 119.23 0. 116.25 1.5118 ! variable 8
|
|
IC O C N CR 1.2233 122.84 0. 122.57 1.4488 ! variable 8
|
|
IC N C CL HL1 1.3418 116.25 180. 109.3 1.109 ! variable 2
|
|
IC N C CL HL2 1.3418 116.25 60. 109.3 1.109 ! variable 3
|
|
IC N C CL HL3 1.3418 116.25 300. 109.3 1.109 ! variable 4
|
|
IC C N CR HR1 1.3418 122.57 180. 110.7 1.113 ! variable 5
|
|
IC C N CR HR2 1.3418 122.57 60. 110.7 1.113 ! variable 6
|
|
IC C N CR HR3 1.3418 122.57 300. 110.7 1.113 ! variable 7
|
|
|
|
RESI AANM 0.00 ! C6H12N2O2, Ac-Ala-NMe, aka. alanine dipeptide
|
|
GROUP
|
|
ATOM CL CG331 -0.27
|
|
ATOM HL1 HGA3 0.09
|
|
ATOM HL2 HGA3 0.09
|
|
ATOM HL3 HGA3 0.09
|
|
GROUP
|
|
ATOM CLP CG2O1 0.51
|
|
ATOM OL OG2D1 -0.51
|
|
GROUP
|
|
ATOM NL NG2S1 -0.47
|
|
ATOM HL HGP1 0.31
|
|
ATOM CA CG311 0.07
|
|
ATOM HA HGA1 0.09
|
|
GROUP
|
|
ATOM CB CG331 -0.27 ! HL1 OL OR HR1
|
|
ATOM HB1 HGA3 0.09 ! \ || HL HA || HR /
|
|
ATOM HB2 HGA3 0.09 ! \ || | | || | /
|
|
ATOM HB3 HGA3 0.09 ! HL2---CL--CLP--NL--CA--CRP--NR---CR---HR2
|
|
GROUP ! / | \
|
|
ATOM CRP CG2O1 0.51 ! / HB1--CB--HB3 \
|
|
ATOM OR OG2D1 -0.51 ! HL3 | HR3
|
|
GROUP ! HB2
|
|
ATOM NR NG2S1 -0.47
|
|
ATOM HR HGP1 0.31
|
|
ATOM CR CG331 -0.11
|
|
ATOM HR1 HGA3 0.09
|
|
ATOM HR2 HGA3 0.09
|
|
ATOM HR3 HGA3 0.09
|
|
|
|
BOND CL CLP CLP NL NL CA
|
|
BOND CA CRP CRP NR NR CR
|
|
DOUBLE CLP OL CRP OR
|
|
BOND NL HL NR HR
|
|
BOND CA HA CA CB
|
|
BOND CL HL1 CL HL2 CL HL3
|
|
BOND CB HB1 CB HB2 CB HB3
|
|
BOND CR HR1 CR HR2 CR HR3
|
|
IMPR CLP CL NL OL
|
|
IMPR CRP CA NR OR
|
|
|
|
IC CLP NL CA CRP 0.0 0.0 180.0 0.0 0.0 ! Phi
|
|
IC CA CLP *NL HL 0.0 0.0 180.0 0.0 0.0
|
|
IC HL NL CA CRP 0.0 0.0 0.0 0.0 0.0
|
|
IC NL CA CRP NR 0.0 0.0 180.0 0.0 0.0 ! Psi
|
|
IC CA NR *CRP OR 0.0 0.0 180.0 0.0 0.0
|
|
IC NL CA CRP OR 0.0 0.0 0.0 0.0 0.0
|
|
IC CL CLP NL CA 0.0 0.0 180.0 0.0 0.0 ! Omega Left
|
|
IC NL CL *CLP OL 0.0 0.0 180.0 0.0 0.0
|
|
IC OL CLP NL CA 0.0 0.0 0.0 0.0 0.0
|
|
IC CA CRP NR CR 0.0 0.0 180.0 0.0 0.0 ! Omega Right
|
|
IC CRP CR *NR HR 0.0 0.0 180.0 0.0 0.0
|
|
IC CA CRP NR HR 0.0 0.0 180.0 0.0 0.0 ! added for CGenFF program synchronization
|
|
IC NL CRP *CA HA 0.0 0.0 240.0 0.0 0.0
|
|
IC NL CRP *CA CB 0.0 0.0 120.0 0.0 0.0
|
|
IC HL1 CL CLP NL 0.0 0.0 180.0 0.0 0.0
|
|
IC HL2 CL CLP NL 0.0 0.0 60.0 0.0 0.0
|
|
IC HL3 CL CLP OL 0.0 0.0 120.0 0.0 0.0
|
|
IC HA CA CB HB1 0.0 0.0 180.0 0.0 0.0
|
|
IC NL CA CB HB2 0.0 0.0 180.0 0.0 0.0
|
|
IC CRP CA CB HB3 0.0 0.0 180.0 0.0 0.0
|
|
IC CRP NR CR HR1 0.0 0.0 180.0 0.0 0.0
|
|
IC CRP NR CR HR2 0.0 0.0 60.0 0.0 0.0
|
|
IC HR NR CR HR3 0.0 0.0 120.0 0.0 0.0
|
|
IC CA CLP *NL HL 0.0 0.0 180.0 0.0 0.0
|
|
IC CA NR *CRP OR 0.0 0.0 180.0 0.0 0.0
|
|
IC HB1 HB2 *CB HB3 0.0 0.0 120.0 0.0 0.0
|
|
IC HL1 HL2 *CL HL3 0.0 0.0 240.0 0.0 0.0
|
|
IC HR1 HR2 *CR HR3 0.0 0.0 240.0 0.0 0.0
|
|
IC HA CA NL HL 0.0 0.0 240.0 0.0 0.0
|
|
|
|
RESI MESH 0.00 ! CH4S, methanethiol, DZUNG NGUYEN
|
|
GROUP
|
|
ATOM H1 HGA3 0.09 ! H1
|
|
ATOM H2 HGA3 0.09 ! \
|
|
ATOM H3 HGA3 0.09 ! H2--CM--S
|
|
ATOM CM CG331 -0.20 ! / \
|
|
ATOM S SG311 -0.23 ! H3 H4
|
|
ATOM H4 HGP3 0.16
|
|
BOND CM H1 CM H2 CM H3
|
|
BOND CM S S H4
|
|
IC H1 CM S H4 0.00 0.00 0.0 0.00 0.00
|
|
IC H2 CM S H4 0.00 0.00 120.0 0.00 0.00
|
|
IC H3 CM S H4 0.00 0.00 240.0 0.00 0.00
|
|
IC CM S H4 H1 0.00 0.00 0.0 0.00 0.00
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI MES1 -1.00 ! CH3S, methylthiolate, adm jr.
|
|
GROUP
|
|
ATOM S SG302 -0.80 ! H11
|
|
ATOM C1 CG323 -0.47 ! \
|
|
ATOM H11 HGA3 0.09 ! H12--C1--S (-)
|
|
ATOM H12 HGA3 0.09 ! /
|
|
ATOM H13 HGA3 0.09 ! H13
|
|
|
|
BOND S C1 C1 H11 C1 H12 C1 H13
|
|
IC BLNK H11 C1 S 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC S H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC S H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC H12 H13 *C1 H11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI ETSH 0.00 ! C2H6S, ethanethiol, Dzung Nguyen
|
|
GROUP
|
|
ATOM H1 HGA3 0.09 ! H1 H4 H5
|
|
ATOM H2 HGA3 0.09 ! \ \ /
|
|
ATOM H3 HGA3 0.09 ! H2-CM1--CM2
|
|
ATOM CM1 CG331 -0.27 ! / \
|
|
GROUP ! H3 S3--H6
|
|
ATOM H4 HGA2 0.09
|
|
ATOM H5 HGA2 0.09
|
|
ATOM CM2 CG321 -0.11
|
|
ATOM S3 SG311 -0.23
|
|
ATOM H6 HGP3 0.16
|
|
BOND CM1 H1 CM1 H2 CM1 H3
|
|
BOND CM1 CM2 CM2 H4 CM2 H5
|
|
BOND CM2 S3 S3 H6
|
|
IC H1 CM1 CM2 S3 0.00 0.00 60.0 0.0 0.0
|
|
IC H2 CM1 CM2 S3 0.00 0.00 180.0 0.0 0.0
|
|
IC H3 CM1 CM2 S3 0.00 0.00 300.0 0.0 0.0
|
|
IC H1 CM1 CM2 H4 0.00 0.00 180.0 0.0 0.0
|
|
IC H2 CM1 CM2 H4 0.00 0.00 300.0 0.0 0.0
|
|
IC H3 CM1 CM2 H4 0.00 0.00 60.0 0.0 0.0
|
|
IC H1 CM1 CM2 H5 0.00 0.00 300.0 0.0 0.0
|
|
IC H2 CM1 CM2 H5 0.00 0.00 60.0 0.0 0.0
|
|
IC H3 CM1 CM2 H5 0.00 0.00 180.0 0.0 0.0
|
|
IC CM1 CM2 S3 H6 0.00 0.00 60.0 0.0 0.0
|
|
IC H4 CM2 S3 H6 0.00 0.00 180.0 0.0 0.0
|
|
IC H5 CM2 S3 H6 0.00 0.00 300.0 0.0 0.0
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI ES1 -1.00 ! C2H5S, ethylthiolate, adm jr.
|
|
GROUP
|
|
ATOM S SG302 -0.80 ! H21 H11 H12
|
|
ATOM C1 CG323 -0.38 ! \ \ /
|
|
ATOM C2 CG331 -0.27 ! H22--C2--C1
|
|
ATOM H21 HGA3 0.09 ! / \
|
|
ATOM H22 HGA3 0.09 ! H23 S (-)
|
|
ATOM H23 HGA3 0.09
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
BOND S C1 C1 H11 C1 H12 C1 C2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC BLNK H11 C1 S 0.0000 0.00 0.00 109.72 1.8281
|
|
IC S H11 *C1 H12 1.8281 109.72 118.35 105.91 1.1131
|
|
IC S H11 *C1 C2 1.8281 109.72 -125.21 108.57 1.5315
|
|
IC H12 C2 *C1 H11 1.1131 108.57 -114.71 108.57 1.1131
|
|
IC S C1 C2 H21 1.8281 114.02 -180.00 110.65 1.1089
|
|
IC S C1 C2 H22 1.8281 114.02 59.57 109.98 1.1111
|
|
IC S C1 C2 H23 1.8281 114.02 -59.57 109.98 1.1111
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI DMDS 0.00 ! C2H6S2, dimethyldisulfide, Dzung Nguyen
|
|
GROUP
|
|
ATOM H1 HGA3 0.09
|
|
ATOM H2 HGA3 0.09 ! H1
|
|
ATOM H3 HGA3 0.09 ! \
|
|
ATOM CM1 CG331 -0.19 ! H2-CM1
|
|
ATOM S2 SG301 -0.08 ! / \
|
|
GROUP ! H3 S2--S3 H4
|
|
ATOM S3 SG301 -0.08 ! \ /
|
|
ATOM CM4 CG331 -0.19 ! CM4-H5
|
|
ATOM H4 HGA3 0.09 ! \
|
|
ATOM H5 HGA3 0.09 ! H6
|
|
ATOM H6 HGA3 0.09
|
|
BOND H1 CM1 H2 CM1 H3 CM1 CM1 S2
|
|
BOND S2 S3 S3 CM4 CM4 H4 CM4 H5
|
|
BOND CM4 H6
|
|
IC H1 CM1 S2 S3 0.00 0.00 60.0 0.0 0.0
|
|
IC H2 CM1 S2 S3 0.00 0.00 180.0 0.0 0.0
|
|
IC H3 CM1 S2 S3 0.00 0.00 300.0 0.0 0.0
|
|
IC CM1 S2 S3 CM4 0.00 0.00 90.0 0.0 0.0
|
|
IC S2 S3 CM4 H4 0.00 0.00 60.0 0.0 0.0
|
|
IC S2 S3 CM4 H5 0.00 0.00 180.0 0.0 0.0
|
|
IC S2 S3 CM4 H6 0.00 0.00 300.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DEDS 0.00 ! C4H10S2, diethyldisulfide, adm jr.
|
|
GROUP
|
|
ATOM H1 HGA2 0.09
|
|
ATOM H2 HGA2 0.09 ! H1
|
|
! \
|
|
ATOM CM1 CG321 -0.10 ! H2-CM1
|
|
ATOM S2 SG301 -0.08 ! / \
|
|
GROUP ! CM0 S2--S3 H4
|
|
ATOM S3 SG301 -0.08 ! / | \ \ /
|
|
ATOM CM4 CG321 -0.10 !H01| H03 CM4-H5
|
|
ATOM H4 HGA2 0.09 ! H02 \
|
|
ATOM H5 HGA2 0.09 ! CM5-H53
|
|
GROUP ! / \
|
|
ATOM CM0 CG331 -0.27 ! H51 H52
|
|
ATOM H01 HGA3 0.09
|
|
ATOM H02 HGA3 0.09
|
|
ATOM H03 HGA3 0.09
|
|
GROUP
|
|
ATOM CM5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND H1 CM1 H2 CM1 CM1 CM0 CM1 S2
|
|
BOND S2 S3 S3 CM4 CM4 H4 CM4 H5
|
|
BOND CM4 CM5
|
|
BOND CM0 H01 CM0 H02 CM0 H03
|
|
BOND CM5 H51 CM5 H52 CM5 H53
|
|
|
|
IC CM0 CM1 S2 S3 0.00 0.00 60.0 0.0 0.0
|
|
IC H1 CM1 S2 S3 0.00 0.00 60.0 0.0 0.0
|
|
IC H2 CM1 S2 S3 0.00 0.00 300.0 0.0 0.0
|
|
IC CM0 CM1 S2 S3 0.00 0.00 180.0 0.0 0.0
|
|
IC S2 CM1 CM0 H01 0.00 0.00 180.0 0.0 0.0
|
|
IC S2 CM1 CM0 H02 0.00 0.00 60.0 0.0 0.0
|
|
IC S2 CM1 CM0 H03 0.00 0.00 300.0 0.0 0.0
|
|
IC CM1 S2 S3 CM4 0.00 0.00 90.0 0.0 0.0
|
|
IC S2 S3 CM4 H4 0.00 0.00 60.0 0.0 0.0
|
|
IC S2 S3 CM4 H5 0.00 0.00 300.0 0.0 0.0
|
|
IC S2 S3 CM4 CM5 0.00 0.00 180.0 0.0 0.0
|
|
IC S3 CM4 CM5 H51 0.00 0.00 180.0 0.0 0.0
|
|
IC S3 CM4 CM5 H52 0.00 0.00 60.0 0.0 0.0
|
|
IC S3 CM4 CM5 H53 0.00 0.00 300.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI EMS 0.00 ! C3H8S, ethylmethylsulfide, Dzung Nguyen
|
|
GROUP
|
|
ATOM H1 HGA3 0.09
|
|
ATOM H2 HGA3 0.09 ! H1 H4 H5
|
|
ATOM H3 HGA3 0.09 ! \ \ /
|
|
ATOM CM1 CG331 -0.27 ! H2-CM1--CM2 H6
|
|
GROUP ! \ /
|
|
ATOM H4 HGA2 0.09 ! S3--CM4-H7
|
|
ATOM H5 HGA2 0.09 ! \
|
|
ATOM CM2 CG321 -0.13 ! kevo: symmetrized H8
|
|
ATOM S3 SG311 -0.10 ! kevo: symmetrized
|
|
ATOM CM4 CG331 -0.22
|
|
ATOM H6 HGA3 0.09
|
|
ATOM H7 HGA3 0.09
|
|
ATOM H8 HGA3 0.09
|
|
BOND CM1 H1 CM1 H2 CM1 H3
|
|
BOND CM1 CM2 CM2 H4 CM2 H5
|
|
BOND CM2 S3 S3 CM4
|
|
BOND CM4 H6 CM4 H7 CM4 H8
|
|
IC H1 CM1 CM2 S3 0.00 0.00 60.0 0.0 0.0
|
|
IC H2 CM1 CM2 S3 0.00 0.00 180.0 0.0 0.0
|
|
IC H3 CM1 CM2 S3 0.00 0.00 300.0 0.0 0.0
|
|
IC H1 CM1 CM2 H4 0.00 0.00 180.0 0.0 0.0
|
|
IC H2 CM1 CM2 H4 0.00 0.00 300.0 0.0 0.0
|
|
IC H3 CM1 CM2 H4 0.00 0.00 60.0 0.0 0.0
|
|
IC H1 CM1 CM2 H5 0.00 0.00 300.0 0.0 0.0
|
|
IC H2 CM1 CM2 H5 0.00 0.00 60.0 0.0 0.0
|
|
IC H3 CM1 CM2 H5 0.00 0.00 180.0 0.0 0.0
|
|
IC CM1 CM2 S3 CM4 0.00 0.00 60.0 0.0 0.0
|
|
IC H4 CM2 S3 CM4 0.00 0.00 180.0 0.0 0.0
|
|
IC H5 CM2 S3 CM4 0.00 0.00 300.0 0.0 0.0
|
|
IC CM2 S3 CM4 H6 0.00 0.00 60.0 0.0 0.0
|
|
IC CM2 S3 CM4 H7 0.00 0.00 180.0 0.0 0.0
|
|
IC CM2 S3 CM4 H8 0.00 0.00 300.0 0.0 0.0
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI IMIA 0.00 ! C3H4N2, Imidazole, adm jr.
|
|
!RING 5 CG CD2 NE2 CE1 ND1
|
|
GROUP
|
|
ATOM CG CG2R51 -0.05 ! HD1 HE1
|
|
ATOM HG HGR52 0.09 ! | /
|
|
ATOM CD2 CG2R51 0.22 ! ND1--CE1
|
|
ATOM HD2 HGR52 0.10 ! / ||
|
|
ATOM ND1 NG2R51 -0.36 ! HG-CG ||
|
|
ATOM HD1 HGP1 0.32 ! \\ ||
|
|
ATOM CE1 CG2R53 0.25 ! CD2--NE2
|
|
ATOM HE1 HGR52 0.13 ! |
|
|
ATOM NE2 NG2R50 -0.70 ! HD2
|
|
|
|
BOND NE2 CD2 ND1 CG CE1 ND1
|
|
BOND CG HG
|
|
DOUBLE NE2 CE1 CD2 CG
|
|
BOND ND1 HD1 CD2 HD2 CE1 HE1
|
|
DONO HD1 ND1
|
|
ACCE NE2
|
|
! for analysis
|
|
DONO HE1 CE1
|
|
DONO HG CG
|
|
ACCE CE1
|
|
ACCE ND1
|
|
ACCE CD2
|
|
IC HG CG ND1 CE1 1.5421 122.67 -173.67 109.79 1.2987
|
|
IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071
|
|
IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165
|
|
IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758
|
|
IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854
|
|
IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421
|
|
IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987
|
|
IC CD2 NE2 CE1 HE1 1.3165 105.82 149.51 119.57 1.0879
|
|
IC NE2 CE1 ND1 HD1 1.3071 110.31 157.04 123.39 0.9770
|
|
IC HG CG CD2 HD2 1.5421 131.52 -48.16 118.30 1.0902
|
|
|
|
RESI MIMI 0.00 ! C4H6N2, 4-methylimidazole, adm jr.
|
|
GROUP
|
|
ATOM ND1 NG2R51 -0.36 ! HD1 HE1
|
|
ATOM HD1 HGP1 0.32 ! | /
|
|
ATOM CG CG2R51 -0.05 ! HB1 ND1--CE1
|
|
ATOM CB CG331 -0.18 ! | / ||
|
|
ATOM HB1 HGA3 0.09 ! HB2-CB-CG ||
|
|
ATOM HB2 HGA3 0.09 ! | \\ ||
|
|
ATOM HB3 HGA3 0.09 ! HB3 CD2--NE2
|
|
GROUP ! |
|
|
ATOM NE2 NG2R50 -0.70 ! HD2
|
|
ATOM CD2 CG2R51 0.22
|
|
ATOM HD2 HGR52 0.10
|
|
ATOM CE1 CG2R53 0.25
|
|
ATOM HE1 HGR52 0.13
|
|
BOND NE2 CD2 ND1 CG CE1 ND1
|
|
BOND CG CB
|
|
DOUBLE NE2 CE1 CD2 CG
|
|
BOND ND1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CB HB1 CB HB2 CB HB3
|
|
DONO HD1 ND1
|
|
ACCE NE2
|
|
IC CB CG ND1 CE1 1.5421 122.67 180.0 109.79 1.2987
|
|
IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071
|
|
IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165
|
|
IC CD2 NE2 CE1 HE1 1.3165 105.82 180.0 119.57 1.0879
|
|
IC NE2 CE1 ND1 HD1 1.3071 110.31 180.0 123.39 0.9770
|
|
IC CB CG CD2 HD2 1.5421 131.52 0.0 118.30 1.0902
|
|
IC CD2 CG CB HB1 0.0 0.0 0.0 0.0 0.0
|
|
IC CD2 CG CB HB2 0.0 0.0 120.0 0.0 0.0
|
|
IC CD2 CG CB HB3 0.0 0.0 240.0 0.0 0.0
|
|
!IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987
|
|
!IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758
|
|
!IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854
|
|
!IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421
|
|
!Multiple errors corrected.
|
|
|
|
RESI EIMI 0.00 ! C5H8N2, 4-ethylimidazole, adm jr.
|
|
GROUP
|
|
ATOM CA CG331 -0.27 ! Optimized charges to minimize group size
|
|
ATOM HA1 HGA3 0.09
|
|
ATOM HA2 HGA3 0.09
|
|
ATOM HA3 HGA3 0.09
|
|
GROUP
|
|
ATOM ND1 NG2R51 -0.36 ! HD1 HE1
|
|
ATOM HD1 HGP1 0.32 ! | /
|
|
ATOM CG CG2R51 -0.05 ! HA1 HB1 ND1--CE1
|
|
ATOM CB CG321 -0.09 ! \ | / ||
|
|
ATOM HB1 HGA2 0.09 ! HA2-CA--CB-CG ||
|
|
ATOM HB2 HGA2 0.09 ! / | \\ ||
|
|
GROUP ! HA3 HB2 CD2--NE2
|
|
ATOM NE2 NG2R50 -0.70 ! |
|
|
ATOM CD2 CG2R51 0.22 ! HD2
|
|
ATOM HD2 HGR52 0.10
|
|
ATOM CE1 CG2R53 0.25
|
|
ATOM HE1 HGR52 0.13
|
|
BOND NE2 CD2 ND1 CG CE1 ND1
|
|
BOND CG CB
|
|
DOUBLE NE2 CE1 CD2 CG
|
|
BOND ND1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CB HB1 CB HB2 CB CA
|
|
BOND CA HA1 CA HA2 CA HA3
|
|
DONO HD1 ND1
|
|
ACCE NE2
|
|
IC CB CG ND1 CE1 1.5421 122.67 -173.67 109.79 1.2987
|
|
IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071
|
|
IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165
|
|
IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758
|
|
IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854
|
|
IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421
|
|
IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987
|
|
IC CD2 NE2 CE1 HE1 1.3165 105.82 149.51 119.57 1.0879
|
|
IC NE2 CE1 ND1 HD1 1.3071 110.31 157.04 123.39 0.9770
|
|
IC CG NE2 *CD2 HD2 0.0 0.0 180.0 0.0 0.0
|
|
IC ND1 CD2 *CG CB 0.0 0.0 180.0 0.0 0.0
|
|
IC CD2 CG CB CA 0.0 0.0 240.0 0.0 0.0
|
|
IC CA CG *CB HB1 0.0 0.0 120.0 0.0 0.0
|
|
IC CA CG *CB HB2 0.0 0.0 -120.0 0.0 0.0
|
|
IC CG CB CA HA1 0.0 0.0 180.0 0.0 0.0
|
|
IC HA1 CB *CA HA2 0.0 0.0 120.0 0.0 0.0
|
|
IC HA1 CB *CA HA3 0.0 0.0 -120.0 0.0 0.0
|
|
|
|
RESI IMIM 1.00 ! C3H5N2, Imidazolium, adm jr.
|
|
!RING 5 CG CD2 NE2 CE1 ND1
|
|
GROUP
|
|
ATOM CG CG2R51 0.19 ! HD1 HE1
|
|
ATOM HG HGR52 0.13 ! | /
|
|
ATOM CD2 CG2R51 0.19 ! ND1--CE1
|
|
ATOM HD2 HGR52 0.13 ! / ||
|
|
GROUP ! HG-CG ||
|
|
ATOM ND1 NG2R52 -0.51 ! \\ ||
|
|
ATOM HD1 HGP2 0.44 ! CD2--NE2 (+)
|
|
ATOM NE2 NG2R52 -0.51 ! | \
|
|
ATOM HE2 HGP2 0.44 ! HD2 HE2
|
|
ATOM CE1 CG2R53 0.32
|
|
ATOM HE1 HGR53 0.18
|
|
BOND NE2 CD2 ND1 CG CE1 ND1
|
|
BOND CG HG
|
|
DOUBLE NE2 CE1 CD2 CG
|
|
BOND ND1 HD1 CD2 HD2 CE1 HE1 NE2 HE2
|
|
DONO HD1 ND1
|
|
DONO HE2 NE2
|
|
IC HG CG ND1 CE1 1.5421 122.67 -173.67 109.79 1.2987
|
|
IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071
|
|
IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165
|
|
IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758
|
|
IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854
|
|
IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421
|
|
IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987
|
|
IC CD2 NE2 CE1 HE1 1.3165 105.82 149.51 119.57 1.0879
|
|
IC NE2 CE1 ND1 HD1 1.3071 110.31 157.04 123.39 0.9770
|
|
IC HG CG CD2 HD2 1.5421 131.52 -48.16 118.30 1.0902
|
|
IC HE1 CE1 NE2 HE2 1.0879 125.00 0.00 125.00 1.0000
|
|
|
|
RESI EIMM 1.00 ! C5H9N2, Ethyl-Imidazolium, adm jr.
|
|
GROUP
|
|
ATOM CA CG331 -0.27
|
|
ATOM HA1 HGA3 0.09
|
|
ATOM HA2 HGA3 0.09
|
|
ATOM HA3 HGA3 0.09
|
|
GROUP
|
|
ATOM CB CG321 -0.05 ! HD1 HE1
|
|
ATOM HB1 HGA2 0.09 ! | /
|
|
ATOM HB2 HGA2 0.09 ! HA1 HB1 ND1--CE1
|
|
ATOM CG CG2R51 0.19 ! \ | / ||
|
|
ATOM CD2 CG2R51 0.19 ! HA2-CA--CB-CG ||
|
|
ATOM HD2 HGR52 0.13 ! / | \\ ||
|
|
GROUP ! HA3 HB2 CD2--NE2(+)
|
|
ATOM ND1 NG2R52 -0.51 ! | \
|
|
ATOM HD1 HGP2 0.44 ! HD2 HE2
|
|
ATOM NE2 NG2R52 -0.51
|
|
ATOM HE2 HGP2 0.44
|
|
ATOM CE1 CG2R53 0.32
|
|
ATOM HE1 HGR53 0.18
|
|
BOND NE2 CD2 ND1 CG CE1 ND1
|
|
BOND CG CB NE2 HE2
|
|
DOUBLE CD2 CG NE2 CE1
|
|
BOND ND1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CB HB1 CB HB2 CB CA
|
|
BOND CA HA1 CA HA2 CA HA3
|
|
DONO HD1 ND1
|
|
ACCE NE2
|
|
|
|
IC CA CB CG ND1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC HA1 CB *CA HA2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC HA1 CB *CA HA3 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC HA1 CA CB CG 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG CA *CB HB1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC CG CA *CB HB2 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC CA CB CG ND1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC ND1 CB *CG CD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CB CG CD2 NE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC NE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CB CG ND1 CE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE1 CG *ND1 HD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE1 CD2 *NE2 HE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC NE2 ND1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI BENZ 0.00 ! C6H6, benzene, adm jr.
|
|
!RING 6 CG CD1 CE1 CZ CE2 CD2
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115 ! HD1 HE1
|
|
ATOM CD1 CG2R61 -0.115 ! | |
|
|
ATOM HD1 HGR61 0.115 ! CD1--CE1
|
|
ATOM CD2 CG2R61 -0.115 ! / \
|
|
ATOM HD2 HGR61 0.115 ! HG--CG CZ--HZ
|
|
ATOM CE1 CG2R61 -0.115 ! \ /
|
|
ATOM HE1 HGR61 0.115 ! CD2--CE2
|
|
ATOM CE2 CG2R61 -0.115 ! | |
|
|
ATOM HE2 HGR61 0.115 ! HD2 HE2
|
|
ATOM CZ CG2R61 -0.115
|
|
ATOM HZ HGR61 0.115
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ HZ
|
|
IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CE2 *CZ HZ 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI EBEN 0.00 ! C8H10, ethylbenzene, adm jr.
|
|
GROUP
|
|
ATOM CG CG2R61 0.000
|
|
! HD1 HE1
|
|
GROUP ! | |
|
|
ATOM CD1 CG2R61 -0.115 !HA1 HB1 CD1--CE1
|
|
ATOM HD1 HGR61 0.115 ! \ | / \
|
|
GROUP !HA2-CA--CB--CG CZ--HZ
|
|
ATOM CD2 CG2R61 -0.115 ! / | \ /
|
|
ATOM HD2 HGR61 0.115 !HA3 HB2 CD2--CE2
|
|
GROUP ! | |
|
|
ATOM CE1 CG2R61 -0.115 ! HD2 HE2
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CZ CG2R61 -0.115
|
|
ATOM HZ HGR61 0.115
|
|
GROUP
|
|
ATOM CB CG321 -0.18
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CA CG331 -0.27
|
|
ATOM HA1 HGA3 0.09
|
|
ATOM HA2 HGA3 0.09
|
|
ATOM HA3 HGA3 0.09
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG CB CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ HZ
|
|
BOND CB HB1 CB HB2 CB CA
|
|
BOND CA HA1 CA HA2 CA HA3
|
|
|
|
IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG CB 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CE2 *CZ HZ 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CD2 CG CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CD2 CG CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000
|
|
IC CD2 CG CB CA 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CG CB CA HA2 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC CG CB CA HA3 0.0000 0.0000 300.0000 0.0000 0.0000
|
|
|
|
RESI PHEN 0.00 ! C6H6O, phenol, adm jr.
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115 ! HD1 HE1
|
|
GROUP ! | |
|
|
ATOM CD1 CG2R61 -0.115 ! CD1--CE1
|
|
ATOM HD1 HGR61 0.115 ! // \\
|
|
GROUP ! HG--CG CZ--OH
|
|
ATOM CD2 CG2R61 -0.115 ! \ / \
|
|
ATOM HD2 HGR61 0.115 ! CD2==CE2 HH
|
|
GROUP ! | |
|
|
ATOM CE1 CG2R61 -0.115 ! HD2 HE2
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CZ CG2R61 0.11
|
|
ATOM OH OG311 -0.53
|
|
ATOM HH HGP1 0.42
|
|
BOND CD2 CG CE1 CD1
|
|
BOND CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ OH OH HH
|
|
DOUBLE CD1 CG CE2 CD2 CZ CE1
|
|
IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CE2 *CZ OH 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CZ OH HH 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI EPHE 0.00 ! C8H10O, p-ethylphenol, adm jr.
|
|
GROUP
|
|
ATOM CG CG2R61 0.00
|
|
! HD1 HE1
|
|
GROUP ! | |
|
|
ATOM CD1 CG2R61 -0.115 !HA1 HB1 CD1--CE1
|
|
ATOM HD1 HGR61 0.115 ! \ | / \
|
|
GROUP !HA2-CA--CB--CG CZ--OH
|
|
ATOM CD2 CG2R61 -0.115 ! / | \ / \
|
|
ATOM HD2 HGR61 0.115 !HA3 HB2 CD2--CE2 HH
|
|
GROUP ! | |
|
|
ATOM CE1 CG2R61 -0.115 ! HD2 HE2
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CZ CG2R61 0.11
|
|
ATOM OH OG311 -0.53
|
|
ATOM HH HGP1 0.42
|
|
GROUP
|
|
ATOM CB CG321 -0.18
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CA CG331 -0.27
|
|
ATOM HA1 HGA3 0.09
|
|
ATOM HA2 HGA3 0.09
|
|
ATOM HA3 HGA3 0.09
|
|
|
|
BOND CD2 CG CE1 CD1
|
|
BOND CZ CE2
|
|
BOND CG CB CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ OH OH HH
|
|
BOND CB HB1 CB HB2 CB CA
|
|
BOND CA HA1 CA HA2 CA HA3
|
|
DOUBLE CD1 CG CE2 CD2 CZ CE1
|
|
|
|
IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG CB 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CE2 *CZ OH 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CZ OH HH 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CD2 CG CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CD2 CG CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000
|
|
IC CD2 CG CB CA 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CG CB CA HA2 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC CG CB CA HA3 0.0000 0.0000 300.0000 0.0000 0.0000
|
|
|
|
RESI PHEO -1.00 ! C6H5O, phenoxide, adm jr.
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115 ! HD1 HE1
|
|
GROUP ! | |
|
|
ATOM CD1 CG2R61 -0.115 ! CD1--CE1
|
|
ATOM HD1 HGR61 0.115 ! / \
|
|
GROUP ! HG--CG CZ--OH (-)
|
|
ATOM CD2 CG2R61 -0.115 ! \ /
|
|
ATOM HD2 HGR61 0.115 ! CD2--CE2
|
|
GROUP ! | |
|
|
ATOM CE1 CG2R61 -0.60 ! HD2 HE2
|
|
ATOM HE1 HGR61 0.28
|
|
ATOM CE2 CG2R61 -0.60
|
|
ATOM HE2 HGR61 0.28
|
|
ATOM CZ CG2R61 0.40
|
|
ATOM OH OG312 -0.76
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ OH
|
|
IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CE2 *CZ OH 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI APNH 0.00 ! C7H12N2O2, acetyl-prolineamide (aka AP2, APAM), R. Dunbrack
|
|
|
|
!HY1 HY2 HY3
|
|
ATOM N NG2S0 -0.29 ! \ | /
|
|
ATOM CA CG3C51 0.02 ! CAY
|
|
ATOM CB CG3C52 -0.18 ! |
|
|
ATOM CG CG3C52 -0.18 ! OY=CY HD1 HD2
|
|
ATOM CD CG3C52 0.00 ! \ \ /
|
|
ATOM CY CG2O1 0.51 ! N---CD HG1
|
|
ATOM OY OG2D1 -0.51 ! | \ /
|
|
ATOM C CG2O1 0.51 ! | CG
|
|
ATOM HA HGA1 0.09 ! | / \
|
|
ATOM HB1 HGA2 0.09 ! HA-CA--CB HG2
|
|
ATOM HB2 HGA2 0.09 ! | / \
|
|
ATOM HG1 HGA2 0.09 ! | HB1 HB2
|
|
ATOM HG2 HGA2 0.09 ! O=C
|
|
ATOM HD1 HGA2 0.09 ! |
|
|
ATOM HD2 HGA2 0.09 ! NT
|
|
ATOM CAY CG331 -0.27 ! / \
|
|
ATOM HY1 HGA3 0.09 ! HT1 HT2
|
|
ATOM HY2 HGA3 0.09
|
|
ATOM HY3 HGA3 0.09
|
|
ATOM O OG2D1 -0.51
|
|
ATOM NT NG2S2 -0.62
|
|
ATOM HT1 HGP1 0.31
|
|
ATOM HT2 HGP1 0.31
|
|
BOND CY N CAY HY1 CAY HY2 CAY HY3
|
|
BOND CY CAY N CA CA CB CB CG CG CD CD N
|
|
BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB
|
|
BOND C CA C NT NT HT1 NT HT2
|
|
DOUBLE C O CY OY
|
|
IMPR CY CAY N OY
|
|
IMPR C CA NT O
|
|
DONOR HT1 NT
|
|
DONOR HT2 NT
|
|
ACCEPTOR OY CY
|
|
ACCEPTOR O C
|
|
! Improper ICs
|
|
IC CY CA *N CD 0.00 0.00 180.00 0.00 0.00
|
|
IC N C *CA CB 0.00 0.00 120.00 0.00 0.00
|
|
IC N C *CA HA 0.00 0.00 -120.00 0.00 0.00
|
|
IC N CAY *CY OY 0.00 0.00 180.00 0.00 0.00
|
|
! Backbone + Peptide bond IC's
|
|
IC OY CY N CA 0.00 0.00 0.00 0.00 0.00 !Omega
|
|
IC CAY CY N CA 0.00 0.00 180.00 0.00 0.00 !Omega
|
|
IC CY N CA C 0.00 120.64 -60.00 0.00 0.00 !Psi
|
|
IC N CA C NT 0.00 0.00 180.0 0.00 0.00 !Phi
|
|
IC CAY CY N CD 0.00 0.00 0.00 120.64 0.00
|
|
IC CY N CD CG 0.00 0.00 168.60 103.28 0.00
|
|
IC CY N CA CB 0.00 0.00 168.64 103.34 0.00
|
|
! Ring IC's
|
|
IC N CA CB CG 0.00 103.34 29.25 103.67 0.00
|
|
IC CA CB CG CD 0.00 103.67 -36.72 103.63 0.00
|
|
IC CB CG CD N 0.00 103.63 29.50 103.28 0.00
|
|
IC CG CD N CA 0.00 103.28 -11.61 112.90 0.00
|
|
IC CD N CA CB 0.00 112.90 -11.17 103.34 0.00
|
|
! Carbonyl IC's
|
|
IC CD N CA C 0.00 112.90 120.00 108.00 0.00
|
|
! Hydrogen IC's
|
|
IC CD N CA HA 0.00 0.00 -120.00 108.00 0.00
|
|
IC N CA CB HB1 0.00 0.00 120.00 108.00 0.00
|
|
IC N CA CB HB2 0.00 0.00 -120.00 108.00 0.00
|
|
IC CA CB CG HG1 0.00 0.00 120.00 108.00 0.00
|
|
IC CA CB CG HG2 0.00 0.00 -120.00 108.00 0.00
|
|
IC CB CG CD HD1 0.00 0.00 120.00 108.00 0.00
|
|
IC CB CG CD HD2 0.00 0.00 -120.00 108.00 0.00
|
|
IC NT CA *C O 0.00 0.00 180.00 0.00 0.00
|
|
IC CA C NT HT2 0.00 0.00 180.00 0.00 0.00
|
|
IC C HT2 *NT HT1 0.00 0.00 180.00 0.00 0.00
|
|
IC OY CY CAY HY1 0.00 0.00 90.00 0.00 0.00
|
|
IC CY HY1 *CAY HY2 0.00 0.00 120.00 0.00 0.00
|
|
IC CY HY1 *CAY HY3 0.00 0.00 -120.00 0.00 0.00
|
|
|
|
RESI PDIP 0.00 ! C8H14N2O2, proline dipeptide
|
|
|
|
!HY1 HY2 HY3
|
|
ATOM N NG2S0 -0.29 ! \ | /
|
|
ATOM CA CG3C51 0.02 ! CAY
|
|
ATOM CB CG3C52 -0.18 ! |
|
|
ATOM CG CG3C52 -0.18 ! OY=CY HD1 HD2
|
|
ATOM CD CG3C52 0.00 ! \ \ /
|
|
ATOM CY CG2O1 0.51 ! N---CD HG1
|
|
ATOM OY OG2D1 -0.51 ! | \ /
|
|
ATOM C CG2O1 0.51 ! | CG
|
|
ATOM HA HGA1 0.09 ! | / \
|
|
ATOM HB1 HGA2 0.09 ! HA-CA--CB HG2
|
|
ATOM HB2 HGA2 0.09 ! | / \
|
|
ATOM HG1 HGA2 0.09 ! | HB1 HB2
|
|
ATOM HG2 HGA2 0.09 ! O=C
|
|
ATOM HD1 HGA2 0.09 ! |
|
|
ATOM HD2 HGA2 0.09 ! NT
|
|
ATOM CAY CG331 -0.27 ! / \
|
|
ATOM HY1 HGA3 0.09 ! HT1 CR-HR3
|
|
ATOM HY2 HGA3 0.09 ! / \
|
|
ATOM HY3 HGA3 0.09 ! HR1 HR2
|
|
ATOM O OG2D1 -0.51
|
|
ATOM NT NG2S1 -0.47
|
|
ATOM HT1 HGP1 0.31
|
|
ATOM CR CG331 -0.11
|
|
ATOM HR1 HGA3 0.09
|
|
ATOM HR2 HGA3 0.09
|
|
ATOM HR3 HGA3 0.09
|
|
|
|
BOND CY N CAY HY1 CAY HY2 CAY HY3
|
|
BOND CY CAY N CA CA CB CB CG CG CD CD N
|
|
BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB
|
|
BOND C CA C NT NT HT1 NT CR
|
|
BOND CR HR1 CR HR2 CR HR3
|
|
DOUBLE C O CY OY
|
|
IMPR CY CAY N OY
|
|
IMPR C CA NT O
|
|
DONOR HT1 NT
|
|
ACCEPTOR OY CY
|
|
ACCEPTOR O C
|
|
|
|
IC CAY CY N CA 1.4871 118.91 174.70 123.38 1.4590
|
|
IC CY N CA C 1.3234 123.38 -72.54 111.46 1.5357
|
|
IC N CA C NT 1.4590 111.46 117.46 121.78 1.3479
|
|
IC CY CA *N CD 1.3234 123.38 176.71 112.56 1.4667
|
|
IC N C *CA CB 1.4590 111.46 114.78 112.03 1.5409
|
|
IC N C *CA HA 1.4590 111.46 -122.11 109.86 1.0785
|
|
IC N CAY *CY OY 1.3234 118.91 -179.24 119.14 1.2260
|
|
IC OY CY N CA 1.2260 121.95 -6.08 123.38 1.4590
|
|
IC CAY CY N CA 1.4871 118.91 174.70 123.38 1.4590
|
|
IC CY N CA C 1.3234 123.38 -72.54 111.46 1.5357
|
|
IC N CA C NT 1.4590 111.46 117.46 121.78 1.3479
|
|
IC CAY CY N CD 1.4871 118.91 -1.63 123.97 1.4667
|
|
IC CY N CD CG 1.3234 123.97 171.81 105.08 1.5319
|
|
IC CY N CA CB 1.3234 123.38 167.19 102.97 1.5409
|
|
IC N CA CB CG 1.4590 102.97 30.57 104.52 1.5340
|
|
IC CA CB CG CD 1.5409 104.52 -33.72 103.37 1.5319
|
|
IC CB CG CD N 1.5340 103.37 23.86 105.08 1.4667
|
|
IC CG CD N CA 1.5319 105.08 -4.88 112.56 1.4590
|
|
IC CD N CA CB 1.4667 112.56 -16.10 102.97 1.5409
|
|
IC CD N CA C 1.4667 112.56 104.17 111.46 1.5357
|
|
IC CD N CA HA 1.4667 112.56 -133.77 109.94 1.0785
|
|
IC N CA CB HB1 1.4590 102.97 153.44 113.27 1.1091
|
|
IC N CA CB HB2 1.4590 102.97 -85.51 108.72 1.1129
|
|
IC CA CB CG HG1 1.5409 104.52 82.51 109.30 1.1137
|
|
IC CA CB CG HG2 1.5409 104.52 -155.89 112.80 1.1079
|
|
IC CB CG CD HD1 1.5340 103.37 144.10 110.20 1.1134
|
|
IC CB CG CD HD2 1.5340 103.37 -93.57 110.40 1.1126
|
|
IC NT CA *C O 1.3479 121.78 179.58 119.57 1.2276
|
|
IC CA C NT HT1 1.5357 121.78 -178.24 114.38 0.9952
|
|
IC N CY CAY HY1 1.3234 118.91 177.72 108.99 1.1118
|
|
IC HY1 CY *CAY HY2 1.1118 108.99 119.00 110.21 1.1099
|
|
IC HY1 CY *CAY HY3 1.1118 108.99 -119.34 110.53 1.1094
|
|
IC C HT1 *NT CR 1.3479 114.38 -176.13 117.94 1.4463
|
|
IC C NT CR HR1 1.3479 127.54 -178.11 110.27 1.1125
|
|
IC C NT CR HR2 1.3479 127.54 62.09 110.97 1.1130
|
|
IC C NT CR HR3 1.3479 127.54 -58.81 110.79 1.1141
|
|
|
|
RESI PNH2 1.00 ! C5H11N2O, prolineamide (aka TP2, PAMD), R. Dunbrack
|
|
! charges adjusted for consistency with CGenFF charges
|
|
ATOM N NG3P2 -0.22
|
|
ATOM HN1 HGP2 0.34
|
|
ATOM HN2 HGP2 0.34
|
|
ATOM CD CG3C54 -0.35
|
|
ATOM CB CG3C52 -0.12 ! HN1 HD1 HD2
|
|
ATOM CG CG3C52 -0.12 ! \ \ /
|
|
ATOM CA CG3C53 0.12 ! HN2--N---CD HG1
|
|
ATOM C CG2O1 0.51 ! |(+) \ /
|
|
ATOM O OG2D1 -0.51 ! | CG
|
|
ATOM HA HGA1 0.09 ! | / \
|
|
ATOM HB1 HGA2 0.09 ! HA-CA--CB HG2
|
|
ATOM HB2 HGA2 0.09 ! | / \
|
|
ATOM HG1 HGA2 0.09 ! | HB1 HB2
|
|
ATOM HG2 HGA2 0.09 ! O=C
|
|
ATOM HD1 HGA2 0.28 ! |
|
|
ATOM HD2 HGA2 0.28 ! NT
|
|
ATOM NT NG2S2 -0.62 ! / \
|
|
ATOM HT1 HGP1 0.31 ! HT1 HT2
|
|
ATOM HT2 HGP1 0.31
|
|
BOND HN1 N HN2 N N CA CA CB CB CG CG CD CD N
|
|
BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB
|
|
BOND C CA C NT NT HT1 NT HT2
|
|
DOUBLE C O
|
|
IMPR C CA NT O
|
|
DONOR HT1 NT
|
|
DONOR HT2 NT
|
|
DONOR HN1 N
|
|
DONOR HN2 N
|
|
ACCEPTOR O C
|
|
! Improper ICs
|
|
IC HN1 CA *N CD 0.00 0.00 120.00 0.00 0.00
|
|
IC HN2 CA *N HN1 0.00 0.00 120.00 0.00 0.00
|
|
IC N C *CA CB 0.00 0.00 120.00 0.00 0.00
|
|
IC N C *CA HA 0.00 0.00 -120.00 0.00 0.00
|
|
! Backbone + Peptide bond IC's
|
|
IC N CA C NT 0.00 0.00 180.0 0.00 0.00 !Phi
|
|
! Ring IC's
|
|
IC N CA CB CG 0.00 103.34 29.25 103.67 0.00
|
|
IC CA CB CG CD 0.00 103.67 -36.72 103.63 0.00
|
|
IC CB CG CD N 0.00 103.63 29.50 103.28 0.00
|
|
IC CG CD N CA 0.00 103.28 -11.61 112.90 0.00
|
|
IC CD N CA CB 0.00 112.90 -11.17 103.34 0.00
|
|
! Carbonyl IC's
|
|
IC CD N CA C 0.00 112.90 120.00 108.00 0.00
|
|
! Hydrogen IC's
|
|
IC CD N CA HA 0.00 0.00 -120.00 108.00 0.00
|
|
IC N CA CB HB1 0.00 0.00 120.00 108.00 0.00
|
|
IC N CA CB HB2 0.00 0.00 -120.00 108.00 0.00
|
|
IC CA CB CG HG1 0.00 0.00 120.00 108.00 0.00
|
|
IC CA CB CG HG2 0.00 0.00 -120.00 108.00 0.00
|
|
IC CB CG CD HD1 0.00 0.00 120.00 108.00 0.00
|
|
IC CB CG CD HD2 0.00 0.00 -120.00 108.00 0.00
|
|
IC NT CA *C O 0.00 0.00 180.00 0.00 0.00
|
|
IC CA C NT HT2 0.00 0.00 180.00 0.00 0.00
|
|
IC C HT2 *NT HT1 0.00 0.00 180.00 0.00 0.00
|
|
|
|
RESI ETHA 0.00 ! C2H6, ethane
|
|
GROUP
|
|
ATOM H11 HGA3 0.09 ! H11 H21
|
|
ATOM H12 HGA3 0.09 ! \ /
|
|
ATOM H13 HGA3 0.09 ! H12-C1--C2-H22
|
|
ATOM C1 CG331 -0.27 ! / \
|
|
GROUP ! H13 H23
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
ATOM C2 CG331 -0.27
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 C2 C2 H21 C2 H22 C2 H23
|
|
IC C2 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0
|
|
IC C2 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0
|
|
IC H11 C1 C2 H21 0.00 0.00 180.0 0.0 0.0
|
|
IC C1 H21 *C2 H22 0.00 0.00 120.0 0.0 0.0
|
|
IC C1 H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0
|
|
|
|
RESI PRPA 0.00 ! C3H8, propane, adm jr.
|
|
GROUP
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C1 CG331 -0.27 ! H11 H21 H31
|
|
ATOM C2 CG321 -0.18 ! \ | /
|
|
ATOM H21 HGA2 0.09 ! H12-C1--C2--C3-H32
|
|
ATOM H22 HGA2 0.09 ! / | \
|
|
ATOM H31 HGA3 0.09 ! H13 H22 H33
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
ATOM C3 CG331 -0.27
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 C2 C2 H21 C2 H22
|
|
BOND C2 C3 C3 H31 C3 H32 C3 H33
|
|
IC C1 C2 C3 H31 0.00 0.00 180.0 0.0 0.0
|
|
IC C2 H31 *C3 H32 0.00 0.00 120.0 0.0 0.0
|
|
IC C2 H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0
|
|
IC C3 C2 C1 H11 0.00 0.00 180.0 0.0 0.0
|
|
IC C2 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0
|
|
IC C2 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0
|
|
IC C1 C3 *C2 H21 0.00 0.00 120.0 0.0 0.0
|
|
IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.0 0.0
|
|
|
|
RESI BUTA 0.00 ! C4H10, butane
|
|
GROUP
|
|
ATOM H11 HGA3 0.09 ! H11 H21 H31 H41
|
|
ATOM H12 HGA3 0.09 ! \ | | /
|
|
ATOM H13 HGA3 0.09 ! H12-C1--C2--C3--C4-H42
|
|
ATOM C1 CG331 -0.27 ! / | | \
|
|
GROUP ! H13 H22 H33 H43
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C2 CG321 -0.18
|
|
GROUP
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM C3 CG321 -0.18
|
|
GROUP
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
ATOM C4 CG331 -0.27
|
|
BOND H11 C1 H12 C1 H13 C1 C1 C2
|
|
BOND H21 C2 H22 C2 C2 C3
|
|
BOND H31 C3 H32 C3 C3 C4
|
|
BOND H41 C4 H42 C4 H43 C4
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.0 0.0
|
|
IC C3 C2 C1 H11 0.00 0.00 180.0 0.0 0.0
|
|
IC C2 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0
|
|
IC C2 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0
|
|
IC C1 C3 *C2 H21 0.00 0.00 120.0 0.0 0.0
|
|
IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.0 0.0
|
|
IC C2 C4 *C3 H31 0.00 0.00 120.0 0.0 0.0
|
|
IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.0 0.0
|
|
IC C2 C3 C4 H41 0.00 0.00 180.0 0.0 0.0
|
|
IC C3 H41 *C4 H42 0.00 0.00 120.0 0.0 0.0
|
|
IC C3 H41 *C4 H43 0.00 0.00 -120.0 0.0 0.0
|
|
|
|
RESI IBUT 0.00 ! C4H10, Iso-butane, S. Fischer
|
|
GROUP
|
|
ATOM CT CG311 -0.09 ! H12
|
|
ATOM HT HGA1 0.09 ! |
|
|
GROUP ! H11-C1-H13
|
|
ATOM C1 CG331 -0.27 ! |
|
|
ATOM H11 HGA3 0.09 ! CT-HT
|
|
ATOM H12 HGA3 0.09 ! / \
|
|
ATOM H13 HGA3 0.09 ! / \
|
|
GROUP ! H21-C2 C3-H31
|
|
ATOM C2 CG331 -0.27 ! / | | \
|
|
ATOM H21 HGA3 0.09 ! H22 H23 H33 H32
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
GROUP
|
|
ATOM C3 CG331 -0.27
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
BOND CT C1 CT C2 CT C3 CT HT
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IC C1 C2 *CT C3 0.00 0.00 120.0 0.0 0.0
|
|
IC C1 C2 *CT HT 0.00 0.00 -120.0 0.0 0.0
|
|
IC C2 CT C1 H11 0.00 0.00 180.0 0.0 0.0
|
|
IC CT H11 *C1 H12 0.00 0.00 120.0 0.0 0.0
|
|
IC CT H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0
|
|
IC C1 CT C2 H21 0.00 0.00 180.0 0.0 0.0
|
|
IC CT H21 *C2 H22 0.00 0.00 120.0 0.0 0.0
|
|
IC CT H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0
|
|
IC C1 CT C3 H31 0.00 0.00 180.0 0.0 0.0
|
|
IC CT H31 *C3 H32 0.00 0.00 120.0 0.0 0.0
|
|
IC CT H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0
|
|
|
|
RESI PENT 0.00 ! C5H12, pentane, adm jr.
|
|
GROUP
|
|
ATOM C1 CG331 -0.27 ! H11 H21 H31 H41 H51
|
|
ATOM H11 HGA3 0.09 ! \ | | | /
|
|
ATOM H12 HGA3 0.09 ! H12-C1--C2--C3--C4--C5-H52
|
|
ATOM H13 HGA3 0.09 ! / | | | \
|
|
GROUP ! H13 H22 H33 H42 H53
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
GROUP
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42 C5 H51
|
|
BOND C5 H52 C5 H53
|
|
IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 H51 *C5 H52 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 H51 *C5 H53 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI OCOH 0.00 ! C8H18O, OCTANOL
|
|
GROUP
|
|
ATOM C1 CG321 0.05
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
ATOM O1 OG311 -0.65
|
|
ATOM HO1 HGP1 0.42
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
GROUP
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
GROUP
|
|
ATOM C6 CG321 -0.18
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
GROUP
|
|
ATOM C7 CG321 -0.18
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG331 -0.27
|
|
ATOM H81 HGA3 0.09
|
|
ATOM H82 HGA3 0.09
|
|
ATOM H83 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C1 O1 O1 HO1
|
|
BOND C1 H11 C1 H12 C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42 C5 H51
|
|
BOND C5 H52 C6 H61 C6 H62 C7 H71 C7 H72
|
|
BOND C8 H81 C8 H82 C8 H83
|
|
IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C7 C8 H83 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 O1 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C8 *C7 H71 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 C8 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C7 H83 *C8 H81 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C7 H83 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI CO2 0.00 ! CO2, Carbon Dioxide, John Straub
|
|
GROUP
|
|
ATOM C CG2O7 0.60
|
|
ATOM OC1 OG2D5 -0.30
|
|
ATOM OC2 OG2D5 -0.30
|
|
DOUB OC1 C OC2 C
|
|
|
|
RESI CO3 -2.00 ! CO3, ionized carbonate, adm jr., aug 2001
|
|
!As organic carbonates and carbamates are uncharged, we definitely want to use
|
|
!other (ester respectively amide?) atom typing for those. This leaves the atom
|
|
!typing for their (-1) counterparts undefined, but these are unstable anyway...
|
|
GROUP
|
|
ATOM C1 CG2O6 1.42
|
|
ATOM O1 OG2D2 -1.14
|
|
ATOM O2 OG2D2 -1.14
|
|
ATOM O3 OG2D2 -1.14
|
|
|
|
BOND C1 O1 C1 O2 C1 O3
|
|
! required for out-of-plane vibrations
|
|
IMPR C1 O1 O2 O3
|
|
IC O2 O1 *C1 O3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O3 O2 *C1 O1 0.0000 0.00 180.00 0.00 0.0000 !redundant definition needed to enable seeding.
|
|
|
|
RESI C3 0.00 ! C3H6, Cyclopropane Model Compound
|
|
!RING 3 C1 C2 C3
|
|
GROUP ! JMW and CBP 16 April 2004
|
|
ATOM C1 CG3C31 -0.18
|
|
ATOM H11 HGA2 0.09 ! H11 H12
|
|
ATOM H12 HGA2 0.09 ! \ /
|
|
GROUP ! C1
|
|
ATOM C2 CG3C31 -0.18 ! / \
|
|
ATOM H21 HGA2 0.09 ! H21--C2----C3--H31
|
|
ATOM H22 HGA2 0.09 ! | |
|
|
GROUP ! H22 H32
|
|
ATOM C3 CG3C31 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
BOND C1 C2 C2 C3 C3 C1
|
|
BOND C1 H11 C1 H12
|
|
BOND C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32
|
|
|
|
IC C1 C2 C3 H31 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C1 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C1 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
PATCHING FIRST NONE LAST NONE
|
|
|
|
!toppar_all22_prot_aldehydes.str
|
|
!acetaldehyde additions, ssc & adm, jr., 2/01
|
|
RESI AALD 0.00 ! C2H4O, Acetaldehyde, adm, Oct 2008
|
|
GROUP
|
|
ATOM HA HGR52 0.09 ! HB3
|
|
ATOM C CG2O4 0.20 ! |
|
|
ATOM O OG2D1 -0.40 !HB1-CB-HB2
|
|
ATOM CB CG331 -0.16 ! |
|
|
ATOM HB1 HGA3 0.09 ! O=C
|
|
ATOM HB2 HGA3 0.09 ! |
|
|
ATOM HB3 HGA3 0.09 ! HA
|
|
|
|
BOND HA C C CB CB HB1 CB HB2 CB HB3
|
|
DOUB C O
|
|
IMPR C CB O HA
|
|
ACCE O
|
|
IC O C CB HB1 1.2074 123.73 -0.46 108.58 1.1053
|
|
IC HB2 CB C O 1.0625 110.65 118.23 123.73 1.2074
|
|
IC HB3 CB C O 1.0898 105.98 -126.83 123.73 1.2074
|
|
IC HA O *C CB 1.1347 126.86 -176.51 123.73 1.5462
|
|
PATCHING FIRST NONE LAST NONE
|
|
|
|
RESI PALD 0.00 ! C3H6O, Propionaldehyde
|
|
GROUP
|
|
ATOM O OG2D1 -0.40 ! HG3
|
|
ATOM C CG2O4 0.20 ! |
|
|
ATOM CB CG321 -0.07 !HG1-CG-HG2
|
|
ATOM HB1 HGA2 0.09 ! |
|
|
ATOM HB2 HGA2 0.09 !HB1-CB-HB2
|
|
ATOM HA HGR52 0.09 ! |
|
|
GROUP ! O=C
|
|
ATOM CG CG331 -0.27 ! |
|
|
ATOM HG1 HGA3 0.09 ! HA
|
|
ATOM HG2 HGA3 0.09
|
|
ATOM HG3 HGA3 0.09
|
|
BOND HA C C CB CB HB1 CB HB2
|
|
BOND CB CG CG HG1 CG HG3 CG HG2
|
|
DOUBLE C O
|
|
IMPR C CB O HA
|
|
ACCE O
|
|
IC O C CB CG 0.0 0.0 0.0 0.0 0.0
|
|
IC CG CB C HA 0.0 0.0 180.0 0.0 0.0
|
|
IC HB1 CB C O 0.0 0.0 120.0 0.0 0.0
|
|
IC HB2 CB C O 0.0 0.0 -120.0 0.0 0.0
|
|
IC C CB CG HG1 0.0 0.0 180.0 0.0 0.0
|
|
IC C CB CG HG2 0.0 0.0 60.0 0.0 0.0
|
|
IC C CB CG HG3 0.0 0.0 -60.0 0.0 0.0
|
|
PATCHING FIRST NONE LAST NONE
|
|
|
|
RESI CALD 0.00 ! C2H3ClO, Chloroacetaldehyde
|
|
!KEVO: charges adjusted to reflect updated aldehyde AND aliphatic chlorine L-J.
|
|
!==> RE-OPTIMIZE!!!
|
|
GROUP ! CL
|
|
ATOM O OG2D1 -0.40 ! |
|
|
ATOM C CG2O4 0.20 !HB1-CB-HB2
|
|
ATOM CB CG321 -0.03 ! |
|
|
ATOM HB1 HGA2 0.09 ! O=C
|
|
ATOM HB2 HGA2 0.09 ! |
|
|
ATOM CL CLGA1 -0.04 ! HA
|
|
ATOM HA HGR52 0.09
|
|
BOND HA C C CB CB HB1 CB HB2
|
|
BOND CB CL
|
|
DOUBLE C O
|
|
IMPR C CB O HA
|
|
ACCE O
|
|
IC O C CB CL 0.0 0.0 180.0 0.0 0.0
|
|
IC CL CB C HA 0.0 0.0 0.0 0.0 0.0
|
|
IC HA O *C CB 0.0 0.0 0.0 0.0 0.0
|
|
IC CL C *CB HB1 0.0 0.0 120.0 0.0 0.0
|
|
IC HB1 C *CB HB2 0.0 0.0 120.0 0.0 0.0
|
|
PATCHING FIRST NONE LAST NONE
|
|
|
|
!benzaldehyde additions, ssc & adm, jr., 2/01
|
|
RESI BALD 0.00 ! C7H6O, Benzaldehyde
|
|
GROUP
|
|
ATOM HA HGR52 0.08 ! HZ
|
|
ATOM C CG2O4 0.24 ! |
|
|
ATOM O OG2D1 -0.41 ! CZ
|
|
ATOM CG CG2R61 0.09 ! // \
|
|
GROUP !HE1-CE1 CE2-HE2
|
|
ATOM CD1 CG2R61 -0.115 ! | ||
|
|
ATOM HD1 HGR61 0.115 !HD1-CD1 CD2-HD2
|
|
GROUP ! \\ /
|
|
ATOM CE1 CG2R61 -0.115 ! CG
|
|
ATOM HE1 HGR61 0.115 ! |
|
|
GROUP ! O=C
|
|
ATOM CZ CG2R61 -0.115 ! |
|
|
ATOM HZ HGR61 0.115 ! HA
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
BOND HA C C CG CG CD1 CG CD2
|
|
BOND CD1 HD1 CD2 HD2 CD1 CE1 CD2 CE2
|
|
BOND CE1 HE1 CE2 HE2 CE1 CZ CE2 CZ
|
|
BOND CZ HZ
|
|
DOUBLE C O
|
|
IMPR C CG O HA
|
|
ACCE O
|
|
IC O C CG CD1 0.0 0.0 0.0 0.0 0.0
|
|
IC HA O *C CG 0.0 0.0 180.0 0.0 0.0
|
|
IC CD1 C *CG CD2 0.0 0.0 -177.9600 0.0 0.0
|
|
IC C CG CD1 CE1 0.0 0.0 -177.3700 0.0 0.0
|
|
IC CE1 CG *CD1 HD1 0.0 0.0 179.7000 0.0 0.0
|
|
IC C CG CD2 CE2 0.0 0.0 177.2000 0.0 0.0
|
|
IC CE2 CG *CD2 HD2 0.0 0.0 -178.6900 0.0 0.0
|
|
IC CG CD1 CE1 CZ 0.0 0.0 -0.1200 0.0 0.0
|
|
IC CZ CD1 *CE1 HE1 0.0 0.0 -179.6900 0.0 0.0
|
|
IC CZ CD2 *CE2 HE2 0.0 0.0 -179.9300 0.0 0.0
|
|
IC CE1 CE2 *CZ HZ 0.0 0.0 179.5100 0.0 0.0
|
|
PATCHING FIRST NONE LAST NONE
|
|
|
|
!toppar_all22_prot_fluoro_alkanes.str
|
|
RESI FETH 0.00 ! C2H5F, fluoroethane, adm jr., 4/99
|
|
GROUP
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C1 CG331 -0.21
|
|
ATOM C2 CG322 -0.06
|
|
ATOM F21 FGA1 -0.22
|
|
ATOM H22 HGA6 0.11
|
|
ATOM H23 HGA6 0.11
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 C2
|
|
BOND C2 F21 C2 H22 C2 H23
|
|
IC H13 C1 C2 F21 1.1111 110.55 180.00 109.78 1.3721
|
|
IC H13 C1 C2 H22 1.1111 110.55 60.02 111.56 1.0839
|
|
IC H13 C1 C2 H23 1.1111 110.55 -60.02 111.56 1.0839
|
|
IC C1 C2 H22 H23 1.5188 111.56 -122.50 36.33 1.7464
|
|
IC H13 C2 *C1 H11 1.1111 110.55 -120.29 110.55 1.1111
|
|
IC H13 C2 *C1 H12 1.1111 110.55 120.29 110.55 1.1111
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DFET 0.00 ! C2H4F2, difluoroethane, adm jr., 4/99
|
|
GROUP
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C1 CG331 -0.23
|
|
ATOM C2 CG312 0.24
|
|
ATOM H21 HGA7 0.10
|
|
ATOM F22 FGA2 -0.19
|
|
ATOM F23 FGA2 -0.19
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 C2
|
|
BOND C2 F23 C2 F22 C2 H21
|
|
IC H13 C1 C2 H21 0.00 0.00 180.0 0.0 0.0
|
|
IC C1 C2 F23 F22 0.00 0.00 0.0 0.0 0.0
|
|
IC H13 C1 C2 F22 0.00 0.00 60.0 0.0 0.0
|
|
IC H13 C1 C2 F23 0.00 0.00 -60.0 0.0 0.0
|
|
IC H12 C1 C2 H21 0.00 0.00 -60.0 0.0 0.0
|
|
IC H11 C1 C2 H21 0.00 0.00 60.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TFET 0.00 ! C2H3F3, trifluoroethane
|
|
GROUP
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C1 CG331 -0.20
|
|
ATOM F21 FGA3 -0.15
|
|
ATOM F22 FGA3 -0.15
|
|
ATOM F23 FGA3 -0.15
|
|
ATOM C2 CG302 0.38
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 C2 C2 F21 C2 F22 C2 F23
|
|
IC H13 C1 C2 F21 0.00 0.00 180.0 0.0 0.0
|
|
IC C1 C2 F22 F23 0.00 0.00 0.0 0.0 0.0
|
|
IC H13 C1 C2 F22 0.00 0.00 60.0 0.0 0.0
|
|
IC H13 C1 C2 F23 0.00 0.00 -60.0 0.0 0.0
|
|
IC H11 C1 C2 F21 0.00 0.00 60.0 0.0 0.0
|
|
IC H12 C1 C2 F21 0.00 0.00 -60.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TFE 0.00 ! C2H3F3O, trifluoroethanol
|
|
GROUP
|
|
ATOM O1 OG311 -0.59
|
|
ATOM HO1 HGP1 0.41
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
ATOM C1 CG321 0.08
|
|
ATOM F21 FGA3 -0.14
|
|
ATOM F22 FGA3 -0.14
|
|
ATOM F23 FGA3 -0.14
|
|
ATOM C2 CG302 0.34
|
|
BOND C1 H11 C1 H12 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 F21 C2 F22 C2 F23
|
|
IC HO1 O1 C1 C2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 C1 C2 F21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC F21 C1 *C2 F22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC F21 C1 *C2 F23 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
!toppar_all22_prot_pyridines.str
|
|
RESI PYR1 0.00 ! C5H5N, pyridine, yin
|
|
!RING 6 N1 C2 C3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R60 -0.600
|
|
ATOM C2 CG2R61 0.180
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM C5 CG2R61 -0.115
|
|
ATOM C6 CG2R61 0.180
|
|
ATOM H2 HGR62 0.120
|
|
ATOM H3 HGR61 0.115
|
|
ATOM H4 HGR61 0.115
|
|
ATOM H5 HGR61 0.115
|
|
ATOM H6 HGR62 0.120
|
|
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 N1
|
|
BOND C2 H2 C3 H3 C4 H4 C5 H5 C6 H6
|
|
|
|
IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 N1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 4AP2 0.00 ! C5H6N2, 4-aminopyridine, yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM CG CG2R61 0.050
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM NG NG2S3 -0.850
|
|
ATOM HE1 HGR62 0.120
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM HE2 HGR62 0.120
|
|
ATOM HG11 HGP4 0.400
|
|
ATOM HG12 HGP4 0.400
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2
|
|
BOND CG NG NG HG11 NG HG12
|
|
|
|
IMPR NG HG12 HG11 CG
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG NG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CD1 CG NG HG11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC HG11 CG *NG HG12 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3APY 0.00 ! C5H6N2, 3-aminopyridine, yin
|
|
|
|
GROUP ! HD11 HD12
|
|
ATOM CG CG2R61 -0.115 ! \ /
|
|
ATOM HG HGR61 0.115 ! ND1 HE1
|
|
GROUP ! \ |
|
|
ATOM CD1 CG2R61 0.090 ! CD1--CE1
|
|
ATOM ND1 NG2S3 -0.840 ! / \
|
|
ATOM HD11 HGP4 0.370 ! HG--CG NZ
|
|
ATOM HD12 HGP4 0.380 ! \ /
|
|
GROUP ! CD2--CE2
|
|
ATOM CD2 CG2R61 -0.115 ! | |
|
|
ATOM HD2 HGR61 0.115 ! HD2 HE2
|
|
GROUP
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM HE1 HGR62 0.120
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM HE2 HGR62 0.120
|
|
ATOM NZ NG2R60 -0.600
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2
|
|
BOND CD1 ND1 ND1 HD11 ND1 HD12
|
|
|
|
IMPR ND1 HD12 HD11 CD1
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 ND1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CD1 ND1 HD11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC HD11 CD1 *ND1 HD12 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
RESI 34AP 0.00 ! C5H7N3, 3,4-diaminopyridine, adm jr.
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CD1 CG2R61 0.120
|
|
ATOM CG CG2R61 0.070
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM ND1 NG2S3 -0.850
|
|
ATOM NG NG2S3 -0.850
|
|
ATOM HE1 HGR62 0.120
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM HE2 HGR62 0.120
|
|
ATOM HD11 HGP4 0.350
|
|
ATOM HD12 HGP4 0.380
|
|
ATOM HG11 HGP4 0.390
|
|
ATOM HG12 HGP4 0.390
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2
|
|
BOND CD1 ND1 ND1 HD11 ND1 HD12
|
|
BOND CG NG NG HG11 NG HG12
|
|
|
|
IMPR ND1 HD12 HD11 CD1
|
|
IMPR NG HG12 HG11 CG
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG NG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 ND1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CD1 CG NG HG11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC HG11 CG *NG HG12 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CE1 CD1 ND1 HD11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC HD11 CD1 *ND1 HD12 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3CPY -1.00 ! C6H4NO2, pyridine-3-carboxylate (niacinate), yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CD1 CG2R61 -0.10
|
|
ATOM CG CG2R61 -0.155
|
|
ATOM CE2 CG2R61 0.180 ! O1 HG
|
|
ATOM CD2 CG2R61 -0.115 ! \ |
|
|
ATOM HE1 HGR62 0.120 ! (-) ) CD3 CG
|
|
ATOM HG HGR61 0.155 ! / \ / \\
|
|
ATOM HD2 HGR61 0.115 ! O2 CD1 CD2--HD2
|
|
ATOM HE2 HGR62 0.120 ! || |
|
|
ATOM CD3 CG2O3 0.62 ! HE1--CE1 CE2--HE2
|
|
ATOM O1 OG2D2 -0.76 ! \ //
|
|
ATOM O2 OG2D2 -0.76 ! NZ
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2
|
|
BOND CD1 CD3 CD3 O1
|
|
DOUB CD3 O2
|
|
IMPR CD3 O2 O1 CD1
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CD1 CD3 O1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC O1 CD1 *CD3 O2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
RESI 3CB -1.00 ! C7H5O2, benzoate
|
|
GROUP
|
|
ATOM CZ CG2R61 -0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM CD1 CG2R61 -0.100
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM HG HGR61 0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM HZ HGR61 0.115
|
|
ATOM CD3 CG2O3 0.620
|
|
ATOM O1 OG2D2 -0.760
|
|
ATOM O2 OG2D2 -0.760
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 CD3 CD3 O1
|
|
BOND CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ HZ
|
|
DOUB CD3 O2
|
|
IMPR CD3 O2 O1 CD1
|
|
|
|
IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CE2 *CZ HZ 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CD1 CD3 O1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC O1 CD1 *CD3 O2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
RESI 3FLP 0.00 ! C5H4FN, 3-fluoropyridine, yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.220
|
|
ATOM CD1 CG2R66 0.170
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HE1 HGR62 0.120
|
|
ATOM F1 FGR1 -0.210 !charge similar to difluorotoluene
|
|
ATOM HG HGR62 0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM HE2 HGR62 0.120
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD1 F1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 F1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3ALP 0.00 ! C6H5NO, 3-pyridinecarboxaldehyde, 3-formylpyridine, nicotinaldehyde, yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600 ! H3 HG
|
|
ATOM CE1 CG2R61 0.180 ! \ |
|
|
ATOM CD1 CG2R61 0.09 ! CD3 CG
|
|
ATOM CG CG2R61 -0.115 ! // \ / \\
|
|
ATOM CD2 CG2R61 -0.115 ! O1 CD1 CD2--HD2
|
|
ATOM CE2 CG2R61 0.180 ! || |
|
|
ATOM HE1 HGR62 0.120 ! HE1--CE1 CE2--HE2
|
|
ATOM HG HGR61 0.115 ! \ //
|
|
ATOM HD2 HGR61 0.115 ! NZ
|
|
ATOM HE2 HGR62 0.120
|
|
ATOM CD3 CG2O4 0.24 !benzaldehyde
|
|
ATOM O1 OG2D1 -0.41 !benzaldehyde
|
|
ATOM H3 HGR52 0.08 !benzaldehyde
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2
|
|
BOND CD1 CD3 CD3 H3
|
|
DOUB CD3 O1
|
|
|
|
IMPR CD3 CD1 O1 H3
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CD1 CD3 O1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC O1 CD1 *CD3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
RESI 3HOP 0.000 ! C5H5NO, 3-hydroxypyridine, yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM HE1 HGR62 0.120
|
|
ATOM HG HGR61 0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM HE2 HGR62 0.120
|
|
ATOM CD1 CG2R61 0.11 !phenol
|
|
ATOM OH OG311 -0.53 !phenol
|
|
ATOM HO1 HGP1 0.42 !phenol
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD1 OH CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2 OH HO1
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 OH 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC HO1 OH CD2 CE1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3MEP 0.00 ! C6H7N, 3-methylpyridine, yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CD1 CG2R61 0.000 ! H32 H33
|
|
ATOM CG CG2R61 -0.115 ! \ /
|
|
ATOM CD2 CG2R61 -0.115 ! H31--CD3 HE1
|
|
ATOM CE2 CG2R61 0.180 ! \ |
|
|
ATOM HE1 HGR62 0.120 ! CD1--CE1
|
|
ATOM HG HGR61 0.115 ! / \
|
|
ATOM HD2 HGR61 0.115 ! HG--CG NZ
|
|
ATOM HE2 HGR62 0.120 ! \ /
|
|
ATOM CD3 CG331 -0.27 ! CD2--CE2
|
|
ATOM H31 HGA3 0.09 ! | |
|
|
ATOM H32 HGA3 0.09 ! HD2 HE2
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD1 CD3 CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND CD3 H31 CD3 H32 CD3 H33
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CD1 CD3 H31 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC CE1 CD1 CD3 H32 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CD1 CD3 H33 0.0000 0.0000 300.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3ETP 0.00 ! C7H9N, ethylpyridine, yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CD1 CG2R61 0.000
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM HE1 HGR62 0.120
|
|
ATOM HG HGR61 0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM HE2 HGR62 0.120
|
|
ATOM CD3 CG321 -0.18 !aliphatic, corresponds to new CT2, HA2
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
ATOM C2 CG331 -0.27 !aliphatic, corresponds to new CT3, HA3
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD1 CD3 CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND CD3 H11 CD3 H12 CD3 C2
|
|
BOND H21 C2 H22 C2 H23 C2
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CD1 CD3 C2 0.0000 0.0000 90.0000 0.0000 0.0000
|
|
IC CD1 C2 *CD3 H11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CD1 C2 *CD3 H12 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC CD1 CD3 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CD3 H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CD3 H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3BPY 0.00 ! C9H13N, butylpyridine, yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CD1 CG2R61 0.000
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HE1 HGR62 0.120
|
|
ATOM HG HGR61 0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM HE2 HGR62 0.120
|
|
ATOM CD3 CG321 -0.18
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD2 HD2 CE1 HE1 CE2 HE2
|
|
BOND CD1 CD3 CD3 H11 CD3 H12
|
|
BOND CD3 C2 C2 C3 C3 C4
|
|
BOND C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CD1 CD3 C2 0.0000 0.0000 90.0000 0.0000 0.0000
|
|
IC CD1 C2 *CD3 H11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CD1 C2 *CD3 H12 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC CD1 CD3 C2 C3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CD3 C3 *C2 H21 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CD3 C3 *C2 H22 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC CD3 C2 C3 C4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C2 C3 C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C3 H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C3 H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3CYP 0.00 ! C6H4N2, 3-Cyanopyridine, yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180 ! N3C
|
|
ATOM CD1 CG2R61 0.100 ! \\\
|
|
ATOM CG CG2R61 -0.115 ! C3N HE1
|
|
ATOM CD2 CG2R61 -0.115 ! \ |
|
|
ATOM CE2 CG2R61 0.180 ! CD1--CE1
|
|
ATOM HE1 HGR62 0.120 ! / \
|
|
ATOM HG HGR61 0.115 ! HG--CG NZ
|
|
ATOM HD2 HGR61 0.115 ! \ /
|
|
ATOM HE2 HGR62 0.120 ! CD2--CE2
|
|
ATOM C3N CG1N1 0.360 ! | |
|
|
ATOM N3C NG1T1 -0.460 ! HD2 HE2
|
|
! Original charges after bringing HE1 and HE2 in line with the other pyridines.
|
|
|
|
!ATOM NZ NG2R60 -0.600
|
|
!ATOM CE1 CG2R61 0.180 ! N3C
|
|
!ATOM CD1 CG2R61 0.080 ! \\\
|
|
!ATOM CG CG2R61 -0.120 ! C3N HE1
|
|
!ATOM CD2 CG2R61 -0.115 ! \ |
|
|
!ATOM CE2 CG2R61 0.180 ! CD1--CE1
|
|
!ATOM HE1 HGR62 0.120 ! / \
|
|
!ATOM HG HGR61 0.140 ! HG--CG NZ
|
|
!ATOM HD2 HGR61 0.115 ! \ /
|
|
!ATOM HE2 HGR62 0.120 ! CD2--CE2
|
|
!ATOM C3N CG1N1 0.360 ! | |
|
|
!ATOM N3C NG1T1 -0.460 ! HD2 HE2
|
|
!! Partially optimized charges with
|
|
!! - Dipoles and H2O interactions substantially better
|
|
!! - DHvap slightly worse (but not really significant)
|
|
!! - Not transferable
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND CD1 C3N
|
|
BOND C3N N3C
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 C3N 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3C C3N CD1 CE1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3ACP 0.00 ! C7H7NO, 3-acetylpyridine, yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600 ! HC2 HC3
|
|
ATOM CE1 CG2R61 0.180 ! \ /
|
|
ATOM CD1 CG2R61 0.070 ! HC1--CH3 HG
|
|
ATOM CG CG2R61 -0.115 ! \ |
|
|
ATOM CD2 CG2R61 -0.115 ! C CG
|
|
ATOM CE2 CG2R61 0.180 ! //\ / \\
|
|
ATOM HE1 HGR62 0.120 ! O CD1 CD2--HD2
|
|
ATOM HG HGR61 0.115 ! || |
|
|
ATOM HD2 HGR61 0.115 ! HE1--CE1 CE2--HE2
|
|
ATOM HE2 HGR62 0.120 ! \ //
|
|
ATOM C CG2O5 0.360 ! NZ
|
|
ATOM O OG2D3 -0.470
|
|
ATOM CH3 CG331 -0.230 !aliphatic, corresponds to new CT3, HA3
|
|
ATOM HC1 HGA3 0.090
|
|
ATOM HC2 HGA3 0.090
|
|
ATOM HC3 HGA3 0.090
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND CD1 C C CH3
|
|
BOND HC1 CH3 HC2 CH3 HC3 CH3
|
|
DOUB C O
|
|
|
|
IMPR C CD1 CH3 O
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CH3 C CD1 CE1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CH3 CD1 *C O 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC O C CH3 HC1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC O C CH3 HC2 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC O C CH3 HC3 0.0000 0.0000 -60.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3NAP 0.00 ! C6H6N2O, unprotonated oxidized nicotinamide
|
|
GROUP ! aka. "nicotinamide". Other correct names include:
|
|
ATOM NZ NG2R60 -0.600 ! 3-pyridinecarboxamide, 3-amidopyridine,
|
|
ATOM CE1 CG2R61 0.180 ! 3-(aminocarbonyl)pyridine, yin
|
|
ATOM CD1 CG2R61 -0.020
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM CD2 CG2R61 -0.115 ! HT
|
|
ATOM CE2 CG2R61 0.180 ! /
|
|
ATOM HE1 HGR62 0.120 ! Hc--N HG
|
|
ATOM HG HGR61 0.115 ! \ |
|
|
ATOM HD2 HGR61 0.115 ! C CG
|
|
ATOM HE2 HGR62 0.120 ! //\ / \\
|
|
ATOM C CG2O1 0.630 ! O CD1 CD2--HD2
|
|
ATOM O OG2D1 -0.460 ! || |
|
|
ATOM N NG2S2 -0.900 ! HE1--CE1 CE2--HE2
|
|
ATOM HC HGP1 0.390 ! \ //
|
|
ATOM HT HGP1 0.360 ! NZ
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND CD1 C C N
|
|
BOND HC N HT N
|
|
DOUB C O
|
|
|
|
IMPR C CD1 N O
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N C CD1 CE1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N CD1 *C O 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC HC N C O 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC HT N C O 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3CAP 0.00 ! C6H7NO, carbinol-pyridine, yin
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CD1 CG2R61 0.000
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM HE1 HGR62 0.120
|
|
ATOM HG HGR61 0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM HE2 HGR62 0.120
|
|
GROUP
|
|
ATOM CD3 CG321 0.05 !aliphatic, corresponds to new CT2, HA2
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
ATOM OH OG311 -0.65
|
|
ATOM HO HGP1 0.42
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND CD1 CD3 CD3 OH OH HO
|
|
BOND CD3 H11 CD3 H12
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CD1 CD3 OH 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CD1 CD3 OH HO 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC OH CD1 *CD3 H11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC OH CD1 *CD3 H12 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3PHP 0.00 ! C11H9N, 3-phenyl-pyridine, yin
|
|
!RING 6 CG CD1 CE1 NZ CE2 CD2
|
|
!RING 6 CA1 CA2 CA3 CA4 CA5 CA6
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CD1 CG2R67 0.000
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM HE1 HGR62 0.120
|
|
ATOM HG HGR61 0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM HE2 HGR62 0.120
|
|
ATOM CA1 CG2R67 0.000
|
|
ATOM CA2 CG2R61 -0.115
|
|
ATOM CA3 CG2R61 -0.115
|
|
ATOM CA4 CG2R61 -0.115
|
|
ATOM CA5 CG2R61 -0.115
|
|
ATOM CA6 CG2R61 -0.115
|
|
ATOM HA2 HGR61 0.115
|
|
ATOM HA3 HGR61 0.115
|
|
ATOM HA4 HGR61 0.115
|
|
ATOM HA5 HGR61 0.115
|
|
ATOM HA6 HGR61 0.115
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND CD1 CA1 CA1 CA2 CA2 CA3
|
|
BOND CA3 CA4 CA4 CA5 CA6 CA5
|
|
BOND CA6 CA1
|
|
BOND CA2 HA2 CA3 HA3 CA4 HA4
|
|
BOND CA5 HA5 CA6 HA6
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 CA1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CA2 CA1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CA3 CA2 CA1 CD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA4 CA3 CA2 CA1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CA5 CA4 CA3 CA2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CA6 CA5 CA4 CA3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CA1 CA3 *CA2 HA2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA2 CA4 *CA3 HA3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA3 CA5 *CA4 HA4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA4 CA6 *CA5 HA5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA5 CA1 *CA6 HA6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 3BNP 0.00 ! C12H11N, 3-benzyl-pyridine, yin
|
|
GROUP !methylene between rings
|
|
ATOM NZ NG2R60 -0.600 !1
|
|
ATOM CE1 CG2R61 0.180 !2
|
|
ATOM CD1 CG2R61 0.000 !3
|
|
ATOM CG CG2R61 -0.115 !4
|
|
ATOM CD2 CG2R61 -0.115 !5
|
|
ATOM CE2 CG2R61 0.180 !6
|
|
ATOM HE1 HGR62 0.120 !7
|
|
ATOM HG HGR61 0.115 !8
|
|
ATOM HD2 HGR61 0.115 !9
|
|
ATOM HE2 HGR62 0.120 !10
|
|
ATOM C CG321 -0.180 !11
|
|
ATOM HC1 HGA2 0.090 !12
|
|
ATOM HC2 HGA2 0.090 !13
|
|
ATOM CA1 CG2R61 0.000 !14
|
|
ATOM CA2 CG2R61 -0.115 !15
|
|
ATOM CA3 CG2R61 -0.115 !16
|
|
ATOM CA4 CG2R61 -0.115 !17
|
|
ATOM CA5 CG2R61 -0.115 !18
|
|
ATOM CA6 CG2R61 -0.115 !19
|
|
ATOM HA2 HGR61 0.115 !20
|
|
ATOM HA3 HGR61 0.115 !21
|
|
ATOM HA4 HGR61 0.115 !22
|
|
ATOM HA5 HGR61 0.115 !23
|
|
ATOM HA6 HGR61 0.115 !24
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG HG CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND CD1 C C CA1
|
|
BOND C HC1 C HC2
|
|
BOND CA1 CA2 CA2 CA3
|
|
BOND CA3 CA4 CA4 CA5 CA6 CA5
|
|
BOND CA6 CA1
|
|
BOND CA2 HA2 CA3 HA3 CA4 HA4
|
|
BOND CA5 HA5 CA6 HA6
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CD1 C CA1 0.0000 0.0000 90.0000 0.0000 0.0000
|
|
IC CD1 C CA1 CA2 0.0000 0.0000 90.0000 0.0000 0.0000
|
|
IC CA1 CD1 *C HC1 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CA1 CD1 *C HC2 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C CA1 CA2 CA3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA1 CA2 CA3 CA4 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CA2 CA3 CA4 CA5 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CA3 CA4 CA5 CA6 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CA1 CA3 *CA2 HA2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA2 CA4 *CA3 HA3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA3 CA5 *CA4 HA4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA4 CA6 *CA5 HA5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CA5 CA1 *CA6 HA6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
!toppar_all27_lipid_cholesterol.str
|
|
RESI CLOL 0.00 ! C27H46O, cholesterol (name to avoid conflict with choline)
|
|
! atoms names correspond to the correct cholesterol nomenclature
|
|
GROUP
|
|
ATOM C3 CG311 0.14
|
|
ATOM O3 OG311 -0.65
|
|
ATOM H3' HGP1 0.42
|
|
ATOM H3 HGA1 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H4A HGA2 0.09
|
|
ATOM H4B HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG2D1 0.00
|
|
ATOM C6 CG2D1 -0.15
|
|
ATOM H6 HGA4 0.15
|
|
GROUP
|
|
ATOM C7 CG321 -0.18
|
|
ATOM H7A HGA2 0.09
|
|
ATOM H7B HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG311 -0.09
|
|
ATOM H8 HGA1 0.09
|
|
GROUP
|
|
ATOM C14 CG3RC1 -0.09
|
|
ATOM H14 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG3C52 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
GROUP
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00
|
|
GROUP
|
|
ATOM C18 CG331 -0.27 !methyl at c13
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C12 CG321 -0.18
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09
|
|
ATOM H11B HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG311 -0.09
|
|
ATOM H9 HGA1 0.09
|
|
GROUP
|
|
ATOM C10 CG301 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C19 CG331 -0.27 !methyl at c10
|
|
ATOM H19A HGA3 0.09
|
|
ATOM H19B HGA3 0.09
|
|
ATOM H19C HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18 ! OH Me21 C22 C24 Me26
|
|
ATOM H2A HGA2 0.09 ! | \ / \ / \ /
|
|
ATOM H2B HGA2 0.09 ! C12 Me18 C20 C23 C25--Me27
|
|
GROUP ! / \ | /
|
|
ATOM C20 CG311 -0.09 ! C11 C13---C17
|
|
ATOM H20 HGA1 0.09 ! Me19 | | |
|
|
GROUP ! C1 | C9 C14 C16
|
|
ATOM C21 CG331 -0.27 ! / \|/ \ / \ /
|
|
ATOM H21A HGA3 0.09 ! C2 C10 C8 C15
|
|
ATOM H21B HGA3 0.09 ! | | |
|
|
ATOM H21C HGA3 0.09 ! C3 C5 C7
|
|
GROUP ! / \ / \\ /
|
|
ATOM C22 CG321 -0.18 ! HO C4 C6
|
|
ATOM H22A HGA2 0.09
|
|
ATOM H22B HGA2 0.09 ! Cholesterol (CHL1)
|
|
GROUP
|
|
ATOM C23 CG321 -0.18
|
|
ATOM H23A HGA2 0.09
|
|
ATOM H23B HGA2 0.09
|
|
GROUP
|
|
ATOM C24 CG321 -0.18 !beyond this nomenclature may not be correct
|
|
ATOM H24A HGA2 0.09
|
|
ATOM H24B HGA2 0.09
|
|
GROUP
|
|
ATOM C25 CG311 -0.09 !c25
|
|
ATOM H25 HGA1 0.09
|
|
GROUP
|
|
ATOM C26 CG331 -0.27 !terminal methyl, c26
|
|
ATOM H26A HGA3 0.09
|
|
ATOM H26B HGA3 0.09
|
|
ATOM H26C HGA3 0.09
|
|
GROUP
|
|
ATOM C27 CG331 -0.27 !terminal methyl, c27
|
|
ATOM H27A HGA3 0.09
|
|
ATOM H27B HGA3 0.09
|
|
ATOM H27C HGA3 0.09
|
|
|
|
BOND C3 O3 C3 H3 O3 H3'
|
|
BOND C3 C2 C2 H2A C2 H2B
|
|
BOND C2 C1 C1 H1A C1 H1B
|
|
BOND C3 C4 C4 H4A C4 H4B
|
|
BOND C4 C5
|
|
BOND C5 C10
|
|
BOND C10 C1
|
|
BOND C10 C19 C19 H19A C19 H19B C19 H19C
|
|
DOUBLE C5 C6
|
|
BOND C6 H6
|
|
BOND C6 C7 C7 H7A C7 H7B
|
|
BOND C7 C8 C8 H8
|
|
BOND C8 C9 C9 H9
|
|
BOND C9 C10
|
|
BOND C8 C14 C14 H14
|
|
BOND C14 C13
|
|
BOND C13 C12 C12 H12A C12 H12B
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9
|
|
BOND C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13
|
|
BOND C17 C20 C20 H20
|
|
BOND C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B
|
|
BOND C22 C23 C23 H23A C23 H23B
|
|
BOND C23 C24 C24 H24A C24 H24B
|
|
BOND C24 C25 C25 H25
|
|
BOND C25 C26 C26 H26A C26 H26B C26 H26C
|
|
BOND C25 C27 C27 H27A C27 H27B C27 H27C
|
|
!ICs based on CHARMM optimized structure
|
|
IC C1 C2 C3 C4 1.5383 110.44 55.92 110.66 1.5367
|
|
IC C4 C2 *C3 O3 1.5367 110.66 120.28 109.14 1.4158
|
|
IC O3 C2 *C3 H3 1.4158 109.14 118.92 109.40 1.1155
|
|
IC C2 C3 O3 H3' 1.5311 109.14 -58.51 105.39 0.9593
|
|
IC C2 C3 C4 C5 1.5311 110.66 -55.96 111.70 1.5156
|
|
IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099
|
|
IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142
|
|
IC C3 C4 C5 C10 1.5367 111.70 54.04 115.09 1.5304
|
|
IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432
|
|
IC C4 C5 C6 C7 1.5156 121.28 -178.39 123.88 1.5018
|
|
IC C7 C5 *C6 H6 1.5018 123.88 177.19 119.54 1.1001
|
|
IC C5 C6 C7 C8 1.3432 123.88 14.50 112.36 1.5506
|
|
IC C8 C6 *C7 H7A 1.5506 112.36 122.18 110.84 1.1114
|
|
IC H7A C6 *C7 H7B 1.1114 110.84 118.17 109.17 1.1124
|
|
IC C6 C7 C8 C14 1.5018 112.36 -165.89 110.02 1.5202
|
|
IC C14 C7 *C8 C9 1.5202 110.02 121.07 110.84 1.5327
|
|
IC C9 C7 *C8 H8 1.5327 110.84 119.34 108.18 1.1123
|
|
IC C7 C8 C14 C13 1.5506 110.02 179.73 115.21 1.5247
|
|
IC C13 C8 *C14 C15 1.5247 115.21 126.69 117.86 1.5382
|
|
IC C13 C8 *C14 H14 1.5247 115.21 -116.05 105.83 1.1205
|
|
IC C8 C14 C15 C16 1.5202 117.86 -163.10 103.40 1.5360
|
|
IC C16 C14 *C15 H15A 1.5360 103.40 117.45 109.62 1.1113
|
|
IC H15A C14 *C15 H15B 1.1113 109.62 121.32 111.94 1.1082
|
|
IC C14 C15 C16 C17 1.5382 103.40 7.85 106.79 1.5620
|
|
IC C17 C15 *C16 H16A 1.5620 106.79 118.96 109.25 1.1107
|
|
IC H16A C15 *C16 H16B 1.1107 109.25 120.76 111.65 1.1090
|
|
IC C13 C16 *C17 C20 1.5401 104.94 132.02 112.36 1.5633
|
|
IC C13 C16 *C17 H17 1.5401 104.94 -111.76 106.42 1.1153
|
|
IC C17 C14 *C13 C12 1.5401 100.27 122.68 106.98 1.5408
|
|
IC C12 C14 *C13 C18 1.5408 106.98 122.91 110.83 1.5518
|
|
IC C14 C13 C18 H18A 1.5247 110.83 60.33 111.48 1.1077
|
|
IC H18A C13 *C18 H18B 1.1077 111.48 119.80 110.01 1.1086
|
|
IC H18A C13 *C18 H18C 1.1077 111.48 -121.00 111.71 1.1067
|
|
IC C14 C13 C12 C11 1.5247 106.98 56.78 111.10 1.5422
|
|
IC C11 C13 *C12 H12A 1.5422 111.10 121.37 111.21 1.1067
|
|
IC H12A C13 *C12 H12B 1.1067 111.21 118.82 108.68 1.1119
|
|
IC C9 C12 *C11 H11A 1.5593 113.54 121.67 107.06 1.1093
|
|
IC H11A C12 *C11 H11B 1.1093 107.06 115.98 108.75 1.1100
|
|
IC C10 C8 *C9 H9 1.5531 112.73 -114.54 104.68 1.1185
|
|
IC C9 C5 *C10 C19 1.5531 111.91 -120.04 108.03 1.5524
|
|
IC C19 C5 *C10 C1 1.5524 108.03 -119.87 109.26 1.5579
|
|
IC C5 C10 C19 H19A 1.5304 108.03 -172.88 110.67 1.1082
|
|
IC H19A C10 *C19 H19B 1.1082 110.67 118.48 111.77 1.1080
|
|
IC H19A C10 *C19 H19C 1.1082 110.67 -120.66 110.97 1.1095
|
|
IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104
|
|
IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134
|
|
IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119
|
|
IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112
|
|
IC C16 C17 C20 C22 1.5620 112.36 55.21 110.55 1.5476
|
|
IC C22 C17 *C20 C21 1.5476 110.55 125.88 113.32 1.5349
|
|
IC C21 C17 *C20 H20 1.5349 113.32 118.87 107.27 1.1157
|
|
IC C17 C20 C21 H21A 1.5633 113.32 64.90 110.93 1.1077
|
|
IC H21A C20 *C21 H21B 1.1077 110.93 -121.00 110.41 1.1104
|
|
IC H21A C20 *C21 H21C 1.1077 110.93 118.40 111.29 1.1085
|
|
IC C17 C20 C22 C23 1.5633 110.55 -174.59 115.12 1.5394
|
|
IC C23 C20 *C22 H22A 1.5394 115.12 120.23 109.35 1.1116
|
|
IC H22A C20 *C22 H22B 1.1116 109.35 117.13 108.75 1.1121
|
|
IC C20 C22 C23 C24 1.5476 115.12 172.50 112.25 1.5377
|
|
IC C24 C22 *C23 H23A 1.5377 112.25 121.13 109.69 1.1108
|
|
IC H23A C22 *C23 H23B 1.1108 109.69 118.14 108.99 1.1129
|
|
IC C22 C23 C24 C25 1.5394 112.25 -176.23 114.06 1.5418
|
|
IC C25 C23 *C24 H24A 1.5418 114.06 120.56 108.44 1.1132
|
|
IC H24A C23 *C24 H24B 1.1132 108.44 117.11 109.39 1.1121
|
|
IC C23 C24 C25 C26 1.5377 114.06 174.26 111.24 1.5378
|
|
IC C26 C24 *C25 C27 1.5378 111.24 119.63 112.86 1.5381
|
|
IC C26 C24 *C25 H25 1.5378 111.24 -119.50 108.47 1.1151
|
|
IC C24 C25 C26 H26A 1.5418 111.24 -178.53 110.52 1.1105
|
|
IC H26A C25 *C26 H26B 1.1105 110.52 120.00 110.36 1.1105
|
|
IC H26A C25 *C26 H26C 1.1105 110.52 -120.09 110.33 1.1106
|
|
IC C24 C25 C27 H27A 1.5418 112.86 -178.28 110.40 1.1105
|
|
IC H27A C25 *C27 H27B 1.1105 110.40 119.95 110.31 1.1105
|
|
IC H27A C25 *C27 H27C 1.1105 110.40 -119.82 110.77 1.1097
|
|
|
|
RESI CLNS 0.00 ! C20H32O, cholesterol with sidechain beyond c18(c20) omitted
|
|
! atoms names after the comments correspond to the
|
|
! correct cholesterol nomenclature
|
|
GROUP
|
|
ATOM C1 CG311 0.14 !c3
|
|
ATOM O1 OG311 -0.65
|
|
ATOM HO1 HGP1 0.42
|
|
ATOM H1 HGA1 0.09
|
|
|
|
ATOM C2 CG321 -0.18 !c4
|
|
ATOM H2 HGA2 0.09
|
|
ATOM H2' HGA2 0.09
|
|
|
|
ATOM C3 CG2D1 0.00 !c5
|
|
ATOM C4 CG2D1 -0.15 !c6
|
|
ATOM H4 HGA4 0.15
|
|
|
|
ATOM C5 CG321 -0.18 !c7
|
|
ATOM H5 HGA2 0.09
|
|
ATOM H5' HGA2 0.09
|
|
|
|
ATOM C6 CG311 -0.09 !c8
|
|
ATOM H6 HGA1 0.09
|
|
GROUP
|
|
ATOM C7 CG3RC1 -0.09 !c14
|
|
ATOM H7 HGA1 0.09
|
|
|
|
ATOM C8 CG3C52 -0.18 !c15
|
|
ATOM H8 HGA2 0.09
|
|
ATOM H8' HGA2 0.09
|
|
|
|
ATOM C9 CG3C52 -0.18 !c16
|
|
ATOM H9 HGA2 0.09
|
|
ATOM H9' HGA2 0.09
|
|
|
|
ATOM C10 CG3C51 -0.09 !c17
|
|
ATOM H10 HGA1 0.09
|
|
|
|
ATOM C11 CG3RC1 0.00 !c13
|
|
GROUP
|
|
ATOM CC11 CG331 -0.27 !c18, methyl at c13
|
|
ATOM H111 HGA3 0.09
|
|
ATOM H112 HGA3 0.09
|
|
ATOM H113 HGA3 0.09
|
|
|
|
ATOM C12 CG321 -0.18 !c12
|
|
ATOM H12 HGA2 0.09
|
|
ATOM H12' HGA2 0.09
|
|
|
|
ATOM C13 CG321 -0.18 !c11
|
|
ATOM H13 HGA2 0.09
|
|
ATOM H13' HGA2 0.09
|
|
|
|
ATOM C14 CG311 -0.09 !c9
|
|
ATOM H14 HGA1 0.09
|
|
|
|
ATOM C15 CG301 0.00 !c10: no hydrogen
|
|
GROUP
|
|
ATOM CC15 CG331 -0.27 !c19, methyl at c10
|
|
ATOM H151 HGA3 0.09
|
|
ATOM H152 HGA3 0.09
|
|
ATOM H153 HGA3 0.09
|
|
|
|
ATOM C16 CG321 -0.18 !c1
|
|
ATOM H16 HGA2 0.09
|
|
ATOM H16' HGA2 0.09
|
|
|
|
ATOM C17 CG321 -0.18 !c2
|
|
ATOM H17 HGA2 0.09
|
|
ATOM H17' HGA2 0.09
|
|
|
|
ATOM C18 CG331 -0.27 !c20
|
|
ATOM H181 HGA3 0.09
|
|
ATOM H182 HGA3 0.09
|
|
ATOM H183 HGA3 0.09
|
|
|
|
BOND C1 O1 C1 H1 C1 C2
|
|
BOND O1 HO1
|
|
BOND C2 C3 C2 H2 C2 H2'
|
|
DOUBLE C3 C4
|
|
BOND C4 C5 C4 H4
|
|
BOND C5 C6 C5 H5 C5 H5'
|
|
BOND C6 C7 C6 H6
|
|
BOND C7 C8 C7 H7
|
|
BOND C8 C9 C8 H8 C8 H8'
|
|
BOND C9 C10 C9 H9 C9 H9'
|
|
BOND C10 C18 C10 C11 C10 H10
|
|
BOND C11 CC11 C11 C7 C11 C12
|
|
BOND CC11 H111 CC11 H112 CC11 H113
|
|
BOND C12 C13 C12 H12 C12 H12'
|
|
BOND C13 C14 C13 H13 C13 H13'
|
|
BOND C14 C15 C14 C6 C14 H14
|
|
BOND C15 C16 C15 C3 C15 CC15
|
|
BOND CC15 H151 CC15 H152 CC15 H153
|
|
BOND C16 C17 C16 H16 C16 H16'
|
|
BOND C17 C1 C17 H17 C17 H17'
|
|
BOND C18 H181 C18 H182 C18 H183
|
|
|
|
!DONO HO1 O1
|
|
!ACCE O1
|
|
|
|
IC O1 C1 C2 C3 1.4158 109.24 -176.17 111.80 1.5153
|
|
IC C1 C2 C3 C4 1.5368 111.80 -123.48 121.41 1.3430
|
|
IC C2 C3 C4 C5 1.5153 121.41 -178.76 123.84 1.5019
|
|
IC C3 C4 C5 C6 1.3430 123.84 14.64 112.44 1.5504
|
|
IC C4 C5 C6 C7 1.5019 112.44 -166.16 109.90 1.5192
|
|
IC C5 C6 C7 C8 1.5504 109.90 -54.73 118.74 1.5447
|
|
IC C6 C7 C8 C9 1.5192 118.74 -161.90 103.72 1.5418
|
|
IC C7 C8 C9 C10 1.5447 103.72 5.69 105.45 1.5530
|
|
IC C8 C9 C10 C11 1.5418 105.45 21.50 105.85 1.5300
|
|
IC C9 C10 C11 C12 1.5530 105.85 -155.90 116.00 1.5351
|
|
IC C7 C12 *C11 CC11 1.5194 108.58 -123.00 111.88 1.5530
|
|
IC C10 C11 C12 C13 1.5300 116.00 167.75 110.42 1.5414
|
|
IC C10 C11 C7 C8 1.5300 99.46 43.93 105.86 1.5447
|
|
IC C11 C12 C13 C14 1.5351 110.42 -52.28 113.50 1.5626
|
|
IC CC11 C11 C12 C13 1.5530 111.88 -66.16 110.42 1.5414
|
|
IC CC11 C11 C7 C8 1.5530 111.12 -70.96 105.86 1.5447
|
|
IC C12 C13 C14 C15 1.5414 113.50 179.43 114.52 1.5524
|
|
IC C13 C14 C15 CC15 1.5626 114.52 -50.80 109.07 1.5522
|
|
IC C13 C14 C15 C16 1.5626 114.52 69.29 108.64 1.5574
|
|
IC C13 C14 C6 C7 1.5626 113.16 -48.42 109.31 1.5192
|
|
IC CC15 C15 C16 C17 1.5522 110.15 -68.75 114.54 1.5383
|
|
IC C14 C15 C16 C17 1.5524 108.64 171.83 114.54 1.5383
|
|
IC C14 C15 C3 C4 1.5524 111.86 7.71 123.46 1.3430
|
|
IC C15 C16 C17 C1 1.5574 114.54 -54.68 110.51 1.5312
|
|
IC C11 C9 *C10 C18 1.5300 105.85 126.88 114.22 1.5413
|
|
IC O1 C2 *C1 H1 1.4158 109.24 -119.02 109.53 1.1156
|
|
IC C2 C1 O1 HO1 1.5368 109.24 62.69 105.39 0.9593
|
|
IC C3 C1 *C2 H2 1.5153 111.80 121.88 109.11 1.1100
|
|
IC C3 C1 *C2 H2' 1.5153 111.80 -123.05 107.36 1.1142
|
|
IC C5 C3 *C4 H4 1.5019 123.84 177.13 119.55 1.1001
|
|
IC C6 C4 *C5 H5 1.5504 112.44 122.17 110.88 1.1114
|
|
IC C6 C4 *C5 H5' 1.5504 112.44 -119.69 109.16 1.1124
|
|
IC C7 C5 *C6 H6 1.5192 109.90 -119.58 108.19 1.1122
|
|
IC C8 C6 *C7 H7 1.5447 118.74 117.73 105.77 1.1205
|
|
IC C9 C7 *C8 H8 1.5418 103.72 117.51 109.61 1.1108
|
|
IC C9 C7 *C8 H8' 1.5418 103.72 -121.25 111.67 1.1078
|
|
IC C10 C8 *C9 H9 1.5530 105.45 118.45 109.64 1.1105
|
|
IC C10 C8 *C9 H9' 1.5530 105.45 -120.18 112.16 1.1085
|
|
IC C18 C9 *C10 H10 1.5413 114.22 119.69 107.07 1.1162
|
|
IC C7 C11 CC11 H111 1.5194 111.12 -178.60 110.01 1.1092
|
|
IC H111 C11 *CC11 H112 1.1092 110.01 118.82 111.63 1.1068
|
|
IC H111 C11 *CC11 H113 1.1092 110.01 -120.26 111.66 1.1075
|
|
IC C13 C11 *C12 H12 1.5414 110.42 122.09 109.96 1.1102
|
|
IC C13 C11 *C12 H12' 1.5414 110.42 -119.49 108.88 1.1120
|
|
IC C14 C12 *C13 H13 1.5626 113.50 121.59 107.14 1.1091
|
|
IC C14 C12 *C13 H13' 1.5626 113.50 -122.38 108.79 1.1098
|
|
IC C13 C6 *C14 H14 1.5626 113.16 113.80 104.59 1.1184
|
|
IC C3 C15 CC15 H151 1.5435 107.81 -172.81 110.68 1.1082
|
|
IC H151 C15 *CC15 H152 1.1082 110.68 118.52 111.71 1.1081
|
|
IC H151 C15 *CC15 H153 1.1082 110.68 -120.68 110.98 1.1094
|
|
IC C17 C15 *C16 H16 1.5383 114.54 122.43 109.27 1.1104
|
|
IC C17 C15 *C16 H16' 1.5383 114.54 -120.70 108.26 1.1134
|
|
IC C16 C1 *C17 H17 1.5383 110.51 121.12 109.37 1.1120
|
|
IC C16 C1 *C17 H17' 1.5383 110.51 -120.62 109.70 1.1111
|
|
IC C9 C10 C18 H181 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 H181 *C18 H182 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C10 H181 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI CLM1 0.00 ! C11H18O, cholesterol analog with only rings 1 and 2
|
|
!and the position 19 methyl
|
|
! atoms names after the comments correspond to the
|
|
! correct cholesterol nomenclature
|
|
|
|
! ring 1
|
|
|
|
GROUP
|
|
ATOM C1 CG311 0.14 !c3
|
|
ATOM O1 OG311 -0.65
|
|
ATOM HO1 HGP1 0.42
|
|
ATOM H1 HGA1 0.09
|
|
|
|
ATOM C2 CG321 -0.18 !c4
|
|
ATOM H2 HGA2 0.09
|
|
ATOM H2' HGA2 0.09
|
|
|
|
ATOM C3 CG2D1 0.00 !c5
|
|
ATOM C15 CG301 0.00 !c10: no hydrogen
|
|
|
|
ATOM C16 CG321 -0.18 !c1
|
|
ATOM H16 HGA2 0.09
|
|
ATOM H16' HGA2 0.09
|
|
|
|
ATOM C17 CG321 -0.18 !c2
|
|
ATOM H17 HGA2 0.09
|
|
ATOM H17' HGA2 0.09
|
|
|
|
ATOM CC15 CG331 -0.27 !c19, methyl at c10
|
|
ATOM H151 HGA3 0.09
|
|
ATOM H152 HGA3 0.09
|
|
ATOM H153 HGA3 0.09
|
|
! ring 2
|
|
GROUP
|
|
ATOM C4 CG2D1 -0.15 !c6
|
|
ATOM H4 HGA4 0.15
|
|
|
|
ATOM C5 CG321 -0.18 !c7
|
|
ATOM H5 HGA2 0.09
|
|
ATOM H5' HGA2 0.09
|
|
|
|
ATOM C6 CG321 -0.18 !c8
|
|
ATOM H6 HGA2 0.09
|
|
ATOM H6' HGA2 0.09
|
|
|
|
ATOM C14 CG321 -0.18 !c9
|
|
ATOM H14 HGA2 0.09
|
|
ATOM H14' HGA2 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C15 C15 C16 C16 C17 C17 C1
|
|
BOND C1 O1 O1 HO1 C1 H1
|
|
BOND C2 H2 C2 H2'
|
|
BOND C15 CC15 CC15 H151 CC15 H152 CC15 H153
|
|
BOND C16 H16 C16 H16'
|
|
BOND C17 H17 C17 H17'
|
|
DOUB C3 C4
|
|
BOND C4 C5 C5 C6 C6 C14 C14 C15
|
|
BOND C4 H4
|
|
BOND C5 H5 C5 H5'
|
|
BOND C6 H6 C6 H6'
|
|
BOND C14 H14 C14 H14'
|
|
|
|
IC C1 C2 C3 C15 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C15 C16 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C17 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C17 *C1 O1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C17 *C1 H1 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C17 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 15.00 0.00 0.0000
|
|
IC C4 C5 C6 C14 0.0000 0.00 -45.00 0.00 0.0000
|
|
IC C14 C3 *C15 CC15 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C17 C15 *C16 H16 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C17 C15 *C16 H16' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C16 C1 *C17 H17 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C16 C1 *C17 H17' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C15 CC15 H151 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H151 C15 *CC15 H152 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H151 C15 *CC15 H153 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C14 C5 *C6 H6 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C14 C5 *C6 H6' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C15 *C14 H14 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 C15 *C14 H14' 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
!toppar_all27_lipid_model.str
|
|
RESI MAS 0.00 ! C3H6O2, methylacetate
|
|
GROUP
|
|
ATOM C1 CG331 -0.31 ! H22
|
|
ATOM C CG2O2 0.90 ! |
|
|
ATOM OM OG302 -0.49 ! H21-C2-H23
|
|
ATOM C2 CG331 -0.01 ! \
|
|
ATOM O OG2D1 -0.63 ! OM
|
|
ATOM H11 HGA3 0.09 ! /
|
|
ATOM H12 HGA3 0.09 ! O=C
|
|
ATOM H13 HGA3 0.09 ! |
|
|
ATOM H21 HGA3 0.09 ! H11-C1-H13
|
|
ATOM H22 HGA3 0.09 ! |
|
|
ATOM H23 HGA3 0.09 ! H12
|
|
|
|
BOND C1 C C OM OM C2
|
|
DOUBLE C O
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IMPR C C1 O OM
|
|
! internal coordinates from experiment for heavy atoms
|
|
IC C1 C OM C2 1.520 109.0 180.0 114.8 1.437
|
|
IC O C OM C2 1.200 125.9 0.0 114.8 1.437
|
|
IC H11 C1 C OM 1.1 108.9 180.0 109.0 1.334
|
|
IC H12 C1 C OM 1.1 109.75 60.4 109.0 1.334
|
|
IC H13 C1 C OM 1.1 109.75 -60.4 109.0 1.334
|
|
IC H21 C2 OM C 1.0788 109.94 180.0 114.8 1.334
|
|
IC H22 C2 OM C 1.0802 110.50 60.5 114.8 1.334
|
|
IC H23 C2 OM C 1.0802 110.50 -60.5 114.8 1.334
|
|
|
|
RESI ETAC 0.00 ! C4H8O2, Ethylacetate
|
|
! ! H213
|
|
GROUP ! |
|
|
ATOM C1 CG331 -0.31 ! H211-C21-H212
|
|
ATOM C CG2O2 0.90 ! /
|
|
ATOM OM OG302 -0.49 ! H22-C2-H23
|
|
ATOM C2 CG321 0.08 ! \
|
|
ATOM O OG2D1 -0.63 ! OM
|
|
ATOM H11 HGA3 0.09 ! /
|
|
ATOM H12 HGA3 0.09 ! O=C
|
|
ATOM H13 HGA3 0.09 ! \
|
|
ATOM H22 HGA2 0.09 ! H11-C1-H13
|
|
ATOM H23 HGA2 0.09 ! |
|
|
GROUP ! H12
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H211 HGA3 0.09
|
|
ATOM H212 HGA3 0.09
|
|
ATOM H213 HGA3 0.09
|
|
BOND C1 C C OM OM C2
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 C21 C2 H22 C2 H23
|
|
BOND C21 H211 C21 H212 C21 H213
|
|
DOUBLE C O
|
|
IMPR C C1 O OM
|
|
! internal coordinates from experiment for heavy atoms
|
|
IC C1 C OM C2 1.520 109.0 180.0 114.8 1.437
|
|
IC O C OM C2 1.200 125.9 0.0 114.8 1.437
|
|
IC H11 C1 C OM 1.1 108.9 180.0 109.0 1.334
|
|
IC H12 C1 C OM 1.1 109.75 60.4 109.0 1.334
|
|
IC H13 C1 C OM 1.1 109.75 -60.4 109.0 1.334
|
|
IC C21 C2 OM C 1.520 109.94 180.0 114.8 1.334
|
|
IC H22 C2 OM C 1.0802 110.50 60.5 114.8 1.334
|
|
IC H23 C2 OM C 1.0802 110.50 -60.5 114.8 1.334
|
|
IC H211 C21 C2 OM 1.1 108.90 180.0 116.7 1.437
|
|
IC H212 C21 C2 OM 1.1 108.90 60.0 116.7 1.437
|
|
IC H213 C21 C2 OM 1.1 108.90 -60.0 116.7 1.437
|
|
|
|
RESI MPRO 0.00 ! C4H8O2, Methylpropionate
|
|
GROUP
|
|
ATOM C1 CG321 -0.22 ! H22
|
|
ATOM C CG2O2 0.90 ! |
|
|
ATOM OM OG302 -0.49 ! H21-C2-H23
|
|
ATOM C2 CG331 -0.01 ! \
|
|
ATOM O OG2D1 -0.63 ! OM
|
|
ATOM H12 HGA2 0.09 ! /
|
|
ATOM H13 HGA2 0.09 ! O=C
|
|
ATOM H21 HGA3 0.09 ! \
|
|
ATOM H22 HGA3 0.09 ! H12-C1-H13
|
|
ATOM H23 HGA3 0.09 ! /
|
|
GROUP ! H112-C11-H111
|
|
ATOM C11 CG331 -0.27 ! |
|
|
ATOM H111 HGA3 0.09 ! H113
|
|
ATOM H112 HGA3 0.09
|
|
ATOM H113 HGA3 0.09
|
|
BOND C1 C C OM C O OM C2
|
|
BOND C1 C11 C1 H12 C1 H13
|
|
BOND C11 H111 C11 H112 C11 H113
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IMPR C C1 O OM
|
|
! internal coordinates from experiment for heavy atoms
|
|
IC C1 C OM C2 1.520 109.0 180.0 114.8 1.437
|
|
IC O C OM C2 1.200 125.9 0.0 114.8 1.437
|
|
IC C11 C1 C OM 1.520 108.9 180.0 109.0 1.334
|
|
IC H12 C1 C OM 1.1 109.75 60.4 109.0 1.334
|
|
IC H13 C1 C OM 1.1 109.75 -60.4 109.0 1.334
|
|
IC H21 C2 OM C 1.0788 109.94 180.0 114.8 1.334
|
|
IC H22 C2 OM C 1.0802 110.50 60.5 114.8 1.334
|
|
IC H23 C2 OM C 1.0802 110.50 -60.5 114.8 1.334
|
|
IC H111 C11 C1 C 1.1 109.75 180.0 109.0 1.520
|
|
IC H112 C11 C1 C 1.1 109.75 60.4 109.0 1.520
|
|
IC H113 C11 C1 C 1.1 109.75 -60.4 109.0 1.520
|
|
|
|
RESI MSO4 -1.00 ! CH3O4S, Methylsulfate
|
|
GROUP
|
|
ATOM S SG3O1 1.33 ! OS2(-1)
|
|
ATOM OS1 OG303 -0.28 ! |
|
|
ATOM OS2 OG2P1 -0.65 ! (-1) OS2--S(+2)--OS4 (-1)
|
|
ATOM OS3 OG2P1 -0.65 ! |
|
|
ATOM OS4 OG2P1 -0.65 ! OS1
|
|
ATOM C1 CG331 -0.37 ! \
|
|
ATOM H11 HGA3 0.09 ! H11-C1-H13
|
|
ATOM H12 HGA3 0.09 ! |
|
|
ATOM H13 HGA3 0.09 ! H12
|
|
|
|
BOND S OS1 S OS2 S OS3 S OS4 OS1 C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
ACCE OS1
|
|
ACCE OS2
|
|
ACCE OS3
|
|
ACCE OS4
|
|
|
|
IC OS4 S OS2 OS1 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC OS2 S OS2 OS3 0.0000 0.0000 -60.0000 0.0000 0.0000
|
|
IC OS3 S OS1 OS4 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC OS1 S OS3 OS2 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC C1 OS1 S OS2 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC S OS1 C1 OS3 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC OS1 S OS4 OS2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC OS1 S OS2 OS3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC OS1 S OS3 OS2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC OS4 S OS2 OS1 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC OS4 S OS3 OS1 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC OS3 S OS2 OS1 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC OS4 S OS1 C1 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC OS2 S OS1 C1 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC OS3 S OS1 C1 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
|
|
RESI HEXA 0.00 ! C6H14, hexane
|
|
GROUP
|
|
ATOM H11 HGA3 0.09 ! H2
|
|
ATOM H12 HGA3 0.09 ! |
|
|
ATOM H13 HGA3 0.09 ! H1-C1-H3
|
|
ATOM C1 CG331 -0.27 ! |
|
|
GROUP ! |
|
|
ATOM H21 HGA2 0.09 ! H4-C2-H5
|
|
ATOM H22 HGA2 0.09 ! |
|
|
ATOM C2 CG321 -0.18 ! |
|
|
GROUP ! |
|
|
ATOM H31 HGA2 0.09 ! H6-C3-H7
|
|
ATOM H32 HGA2 0.09 ! |
|
|
ATOM C3 CG321 -0.18 ! |
|
|
GROUP ! |
|
|
ATOM H41 HGA2 0.09 ! H8-C4-H10
|
|
ATOM H42 HGA2 0.09 ! |
|
|
ATOM C4 CG321 -0.18 ! |
|
|
GROUP ! |
|
|
ATOM H51 HGA2 0.09 ! H51-C5-H152
|
|
ATOM H52 HGA2 0.09 ! |
|
|
ATOM C5 CG321 -0.18 ! |
|
|
GROUP ! |
|
|
ATOM H61 HGA3 0.09 ! H61-C4-H62
|
|
ATOM H62 HGA3 0.09 ! |
|
|
ATOM H63 HGA3 0.09 ! H63
|
|
ATOM C6 CG331 -0.27
|
|
BOND H11 C1 H12 C1 H13 C1 C1 C2
|
|
BOND H21 C2 H22 C2 C2 C3
|
|
BOND H31 C3 H32 C3 C3 C4
|
|
BOND H41 C4 H42 C4 C4 C5
|
|
BOND H51 C5 H52 C5 C5 C6
|
|
BOND H61 C6 H62 C6 C6 H63
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C4 C5 C6 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00
|
|
IC H11 C2 *C1 H12 0.00 0.00 120.0 0.00 0.00
|
|
IC H11 C2 *C1 H13 0.00 0.00 240.0 0.00 0.00
|
|
IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00
|
|
IC C1 C3 *C2 H22 0.00 0.00 240.0 0.00 0.00
|
|
IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00
|
|
IC C2 C4 *C3 H32 0.00 0.00 240.0 0.00 0.00
|
|
IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00
|
|
IC C3 C5 *C4 H42 0.00 0.00 240.0 0.00 0.00
|
|
IC C4 C6 *C5 H51 0.00 0.00 120.0 0.00 0.00
|
|
IC C4 C6 *C5 H52 0.00 0.00 240.0 0.00 0.00
|
|
IC C4 C5 C6 H61 0.00 0.00 180.0 0.00 0.00
|
|
IC H61 C5 *C6 H62 0.00 0.00 120.0 0.00 0.00
|
|
IC H61 C5 *C6 H63 0.00 0.00 240.0 0.00 0.00
|
|
|
|
RESI ETHE 0.00 ! C2H4, ethylene, yin/adm jr.
|
|
GROUP
|
|
ATOM C1 CG2D2 -0.42
|
|
ATOM H11 HGA5 0.21 ! H11 H21
|
|
ATOM H12 HGA5 0.21 ! \ /
|
|
GROUP ! C1=C2
|
|
ATOM C2 CG2D2 -0.42 ! / \
|
|
ATOM H21 HGA5 0.21 ! H12 H22
|
|
ATOM H22 HGA5 0.21
|
|
BOND C1 H11 C1 H12
|
|
DOUBLE C1 C2
|
|
BOND C2 H21 C2 H22
|
|
IC H11 C1 C2 H21 1.1036 121.37 180.00 121.37 1.1036
|
|
IC H12 C2 *C1 H11 1.1036 121.37 180.00 121.37 1.1036
|
|
IC H22 C1 *C2 H21 1.1036 121.37 180.00 121.37 1.1036
|
|
IC C1 C2 H21 H22 1.3370 121.37 -180.00 31.37 1.8845
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI PRPE 0.00 ! C3H6, propene, yin/adm jr.
|
|
GROUP
|
|
ATOM C1 CG2D2 -0.42
|
|
ATOM H11 HGA5 0.21 ! H11 H21
|
|
ATOM H12 HGA5 0.21 ! \ /
|
|
GROUP ! C1=C2 H31
|
|
ATOM C2 CG2D1 -0.15 ! / \ /
|
|
ATOM H21 HGA4 0.15 ! H12 C3
|
|
GROUP ! / \
|
|
ATOM C3 CG331 -0.27 ! H33 H32
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
BOND C1 H11 C1 H12
|
|
DOUBLE C1 C2
|
|
BOND C2 H21
|
|
BOND C2 C3
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IC H11 C1 C2 H21 0.00 0.00 180.0 0.0 0.0
|
|
IC H12 C2 *C1 H11 0.00 0.00 180.0 0.0 0.0
|
|
IC C3 C1 *C2 H21 0.00 0.00 180.0 0.0 0.0
|
|
IC H31 C3 C2 C1 0.00 0.00 0.0 0.0 0.0
|
|
IC H32 C3 C2 C1 0.00 0.00 120.0 0.0 0.0
|
|
IC H33 C3 C2 C1 0.00 0.00 -120.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BTE1 0.00 ! C4H8, 1-Butene, yin/adm jr.
|
|
GROUP
|
|
ATOM C1 CG2D2 -0.42
|
|
ATOM H11 HGA5 0.21 ! H11 H21 H41
|
|
ATOM H12 HGA5 0.21 ! \ / |
|
|
GROUP ! C1=C2 C4-H42
|
|
ATOM C2 CG2D1 -0.15 ! / \ / \
|
|
ATOM H21 HGA4 0.15 ! H12 C3 H43
|
|
GROUP ! / \
|
|
ATOM C3 CG321 -0.18 ! H31 H32
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
BOND C1 H11 C1 H12
|
|
DOUBLE C1 C2
|
|
BOND C2 H21
|
|
BOND C2 C3
|
|
BOND C3 H31 C3 H32
|
|
BOND C3 C4
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC H11 C1 C2 C3 0.00 0.00 180.0 0.00 0.00
|
|
IC H12 C1 C2 C3 0.00 0.00 0.0 0.00 0.00
|
|
IC H21 C1 *C2 C3 0.00 0.00 180.0 0.00 0.00
|
|
IC H31 C2 *C3 C4 0.00 0.00 120.0 0.00 0.00
|
|
IC H32 C2 *C3 C4 0.00 0.00 -120.0 0.00 0.00
|
|
IC H41 C4 C3 C2 0.00 0.00 180.0 0.00 0.00
|
|
IC H42 C4 C3 C2 0.00 0.00 60.0 0.00 0.00
|
|
IC H43 C4 C3 C2 0.00 0.00 -60.0 0.00 0.00
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BTE2 0.00 ! C4H8, 2-Butene, yin/adm jr.
|
|
GROUP
|
|
ATOM C1 CG331 -0.27 ! H12 H13
|
|
ATOM H11 HGA3 0.09 ! \ |
|
|
ATOM H12 HGA3 0.09 ! H13-C1 H31
|
|
ATOM H13 HGA3 0.09 ! \ /
|
|
GROUP ! C2=C3
|
|
ATOM C2 CG2D1 -0.15 ! / \
|
|
ATOM H21 HGA4 0.15 ! H21 C4-H41
|
|
GROUP ! | \
|
|
ATOM C3 CG2D1 -0.15 ! H43 H42
|
|
ATOM H31 HGA4 0.15
|
|
GROUP
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 C2
|
|
BOND C2 H21
|
|
DOUBLE C2 C3
|
|
BOND C3 H31
|
|
BOND C3 C4
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC H11 C1 C2 C3 0.00 0.00 0.0 0.00 0.00
|
|
IC H12 C1 C2 C3 0.00 0.00 120.0 0.00 0.00
|
|
IC H13 C1 C2 C3 0.00 0.00 -120.0 0.00 0.00
|
|
IC H21 C1 *C2 C3 0.00 0.00 180.0 0.00 0.00
|
|
IC H31 C4 *C3 C2 0.00 0.00 180.0 0.00 0.00
|
|
IC H41 C4 C3 C2 0.00 0.00 0.0 0.00 0.00
|
|
IC H42 C4 C3 C2 0.00 0.00 120.0 0.00 0.00
|
|
IC H43 C4 C3 C2 0.00 0.00 -120.0 0.00 0.00
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DIPE 0.00 ! C5H8, 1,4-dipentene, adm jr.
|
|
GROUP
|
|
ATOM C1 CG2D2 -0.42
|
|
ATOM H11 HGA5 0.21 ! H11 H21 H41 H51
|
|
ATOM H12 HGA5 0.21 ! \ / | /
|
|
GROUP ! C1=C2 C4=C5
|
|
ATOM C2 CG2D1 -0.15 ! / \ / \
|
|
ATOM H21 HGA4 0.15 ! H12 C3 H52
|
|
GROUP ! / \
|
|
ATOM C3 CG321 -0.18 ! H31 H32
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG2D1 -0.15
|
|
ATOM H41 HGA4 0.15
|
|
GROUP
|
|
ATOM C5 CG2D2 -0.42
|
|
ATOM H51 HGA5 0.21
|
|
ATOM H52 HGA5 0.21
|
|
BOND C1 H11 C1 H12
|
|
DOUBLE C1 C2
|
|
BOND C2 H21
|
|
BOND C2 C3
|
|
BOND C3 H31 C3 H32
|
|
BOND C3 C4
|
|
BOND C4 H41
|
|
DOUBLE C4 C5
|
|
BOND C5 H51 C5 H52
|
|
IC H11 C1 C2 H21 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H51 C4 *C5 H52 0.0000 0.00 180.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DIHE 0.00 ! C7H12, 2,5-diheptene, adm jr.
|
|
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM C2 CG2D1 -0.15 ! H21 H31 H51 H61
|
|
ATOM H21 HGA4 0.15 ! \ / | /
|
|
GROUP ! C2=C3 C5=C6
|
|
ATOM C3 CG2D1 -0.15 ! / \ / \
|
|
ATOM H31 HGA4 0.15 ! H11-C1 C4 C7-H71
|
|
GROUP ! / \ / \ / \
|
|
ATOM C4 CG321 -0.18 ! H12 H13 H41 H42 H73 H72
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG2D1 -0.15
|
|
ATOM H51 HGA4 0.15
|
|
GROUP
|
|
ATOM C6 CG2D1 -0.15
|
|
ATOM H61 HGA4 0.15
|
|
GROUP
|
|
ATOM C7 CG331 -0.27
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 C2 C2 H21
|
|
DOUBLE C2 C3
|
|
BOND C3 H31
|
|
BOND C3 C4 C4 H41 C4 H42
|
|
BOND C4 C5 C5 H51
|
|
DOUBLE C5 C6
|
|
BOND C6 H61
|
|
BOND C6 C7 C7 H71 C7 H72 C7 H73
|
|
IC H11 C1 C2 H21 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C5 *C6 H61 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C6 C7 H71 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H71 C6 *C7 H72 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H71 C6 *C7 H73 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI HXE2 0.00 ! C6H12, 2-hexene, yin/adm jr.
|
|
GROUP
|
|
ATOM C1 CG331 -0.27 ! H12 H13
|
|
ATOM H11 HGA3 0.09 ! \ |
|
|
ATOM H12 HGA3 0.09 ! H13-C1 H31 H51 H52
|
|
ATOM H13 HGA3 0.09 ! \ / \ /
|
|
GROUP ! C2=C3 C5 H61
|
|
ATOM C2 CG2D1 -0.15 ! / \ / \ /
|
|
ATOM H21 HGA4 0.15 ! H21 C4 C6-H62
|
|
GROUP ! / \ \
|
|
ATOM C3 CG2D1 -0.15 ! H41 H42 H63
|
|
ATOM H31 HGA4 0.15
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
GROUP
|
|
ATOM C6 CG331 -0.27
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 C2
|
|
BOND C2 H21
|
|
DOUBLE C2 C3
|
|
BOND C3 H31
|
|
BOND C3 C4
|
|
BOND C4 H41 C4 H42
|
|
BOND C4 C5 C5 H51 C5 H52
|
|
BOND C5 C6 C6 H61 C6 H62 C6 H63
|
|
! all trans
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC H11 C1 C2 C3 0.00 0.00 0.0 0.00 0.00
|
|
IC H12 C1 C2 C3 0.00 0.00 120.0 0.00 0.00
|
|
IC H13 C1 C2 C3 0.00 0.00 -120.0 0.00 0.00
|
|
IC H21 C1 *C2 C3 0.00 0.00 180.0 0.00 0.00
|
|
IC H31 C4 *C3 C2 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00
|
|
IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00
|
|
IC C3 C4 C5 C6 0.00 0.00 180.0 0.00 0.00
|
|
IC C4 C6 *C5 H51 0.00 0.00 120.0 0.00 0.00
|
|
IC C4 C6 *C5 H52 0.00 0.00 -120.0 0.00 0.00
|
|
IC H61 C6 C5 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC H62 C6 C5 C4 0.00 0.00 60.0 0.00 0.00
|
|
IC H63 C6 C5 C4 0.00 0.00 300.0 0.00 0.00
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NC4 1.00 ! C4H12N, tetramethylammonium
|
|
GROUP
|
|
ATOM N NG3P0 -0.60 ! H32
|
|
ATOM C1 CG334 -0.35 ! |
|
|
ATOM C2 CG334 -0.35 ! H31-C3-H33
|
|
ATOM C3 CG334 -0.35 ! H23 | H41
|
|
ATOM C4 CG334 -0.35 ! | | |
|
|
ATOM H11 HGP5 0.25 ! H22-C2------N------C4-H42 (+)
|
|
ATOM H12 HGP5 0.25 ! | | |
|
|
ATOM H13 HGP5 0.25 ! H21 | H43
|
|
ATOM H21 HGP5 0.25 ! H11-C1-H13
|
|
ATOM H22 HGP5 0.25 ! |
|
|
ATOM H23 HGP5 0.25 ! H12
|
|
ATOM H31 HGP5 0.25
|
|
ATOM H32 HGP5 0.25
|
|
ATOM H33 HGP5 0.25
|
|
ATOM H41 HGP5 0.25
|
|
ATOM H42 HGP5 0.25
|
|
ATOM H43 HGP5 0.25
|
|
BOND N C1 N C2 N C3 N C4
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
IC C2 N C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C2 C1 *N C3 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C2 C1 *N C4 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C3 N C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C4 N C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C1 N C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
RESI NC5 1.00 ! C5H14N, tetramethylammonium ethyl analog
|
|
GROUP
|
|
ATOM N NG3P0 -0.60
|
|
ATOM C1 CG324 -0.10 ! |
|
|
ATOM C2 CG334 -0.35 ! -C3-
|
|
ATOM C3 CG334 -0.35 ! |
|
|
ATOM C4 CG334 -0.35 ! | | |
|
|
ATOM H11 HGP5 0.25 ! -C2---N---C4- (+)
|
|
ATOM H12 HGP5 0.25 ! | | |
|
|
ATOM H21 HGP5 0.25 ! |
|
|
ATOM H22 HGP5 0.25 ! -C1-
|
|
ATOM H23 HGP5 0.25 ! |
|
|
ATOM H31 HGP5 0.25 ! |
|
|
ATOM H32 HGP5 0.25 ! -C5-
|
|
ATOM H33 HGP5 0.25 ! |
|
|
ATOM H41 HGP5 0.25
|
|
ATOM H42 HGP5 0.25
|
|
ATOM H43 HGP5 0.25
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
BOND N C1 N C2 N C3 N C4
|
|
BOND C1 H11 C1 H12 C1 C5
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
! ab-initio HF/6-31G* structure
|
|
IC C4 N C1 C5 1.4967 107.80 180.00 115.98 1.5217
|
|
IC C5 C1 N C2 1.5217 115.98 -61.05 111.12 1.4950
|
|
IC C5 C1 N C3 1.5217 115.98 61.05 111.12 1.4950
|
|
IC C4 N C1 H11 1.4967 107.80 57.27 105.76 1.0809
|
|
IC C4 N C1 H12 1.4967 107.80 -57.27 105.76 1.0809
|
|
IC C1 N C2 H21 1.5176 111.12 -174.50 108.75 1.0795
|
|
IC C1 N C2 H22 1.5176 111.12 65.81 109.69 1.0773
|
|
IC C1 N C2 H23 1.5176 111.12 -54.79 109.07 1.0797
|
|
IC C1 N C3 H31 1.5176 111.12 174.50 108.75 1.0795
|
|
IC C1 N C3 H32 1.5176 111.12 -65.81 109.69 1.0773
|
|
IC C1 N C3 H33 1.5176 111.12 54.79 109.07 1.0797
|
|
IC C1 N C4 H41 1.5176 107.80 180.00 109.11 1.0793
|
|
IC C1 N C4 H42 1.5176 107.80 60.03 109.12 1.0793
|
|
IC C1 N C4 H43 1.5176 107.80 -60.03 109.12 1.0793
|
|
IC N C1 C5 H51 1.5176 115.98 180.00 107.05 1.0836
|
|
IC N C1 C5 H52 1.5176 115.98 62.29 112.91 1.0820
|
|
IC N C1 C5 H53 1.5176 115.98 -62.29 112.91 1.0820
|
|
|
|
RESI CHOL 1.00 ! C5H14NO, choline
|
|
GROUP
|
|
ATOM N NG3P0 -0.60
|
|
ATOM C1 CG324 -0.10 ! |
|
|
ATOM C2 CG334 -0.35 ! -C3-
|
|
ATOM C3 CG334 -0.35 ! |
|
|
ATOM C4 CG334 -0.35 ! | | |
|
|
ATOM H11 HGP5 0.25 ! -C2---N---C4- (+)
|
|
ATOM H12 HGP5 0.25 ! | | |
|
|
ATOM H21 HGP5 0.25 ! |
|
|
ATOM H22 HGP5 0.25 ! -C1-
|
|
ATOM H23 HGP5 0.25 ! |
|
|
ATOM H31 HGP5 0.25 ! |
|
|
ATOM H32 HGP5 0.25 ! |
|
|
ATOM H33 HGP5 0.25 ! |
|
|
ATOM H41 HGP5 0.25 ! |
|
|
ATOM H42 HGP5 0.25 ! |
|
|
ATOM H43 HGP5 0.25 ! |
|
|
GROUP ! |
|
|
ATOM C5 CG321 0.05 ! |
|
|
ATOM H51 HGA2 0.09 ! -C5-
|
|
ATOM H52 HGA2 0.09 ! |
|
|
ATOM OH1 OG311 -0.65 ! OH1---HO1
|
|
ATOM HO1 HGP1 0.42
|
|
BOND N C1 N C2 N C3 N C4
|
|
BOND C1 H11 C1 H12 C1 C5
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
BOND C5 H51 C5 H52
|
|
BOND C5 OH1 OH1 HO1
|
|
! ab-initio HF/6-31G* geometry of gauche conformer
|
|
IC C4 N C1 C5 1.4964 107.76 161.60 116.58 1.5208
|
|
IC C5 C1 N C2 1.5208 116.58 -80.13 111.04 1.5031
|
|
IC C5 C1 N C3 1.5208 116.58 42.05 111.71 1.4945
|
|
IC N C1 C5 OH1 1.5158 116.58 56.02 109.57 1.3947
|
|
IC C1 C5 OH1 HO1 1.5208 109.57 169.05 110.84 0.9491
|
|
IC C2 N C1 H11 1.5031 111.04 158.76 106.72 1.0813
|
|
IC C3 N C1 H12 1.4945 111.71 165.25 106.14 1.0802
|
|
IC C1 N C2 H21 1.5158 111.04 -179.38 108.21 1.0796
|
|
IC C3 N C2 H22 1.4945 109.20 -63.85 109.22 1.0746
|
|
IC C4 N C2 H23 1.4964 108.15 57.69 108.56 1.0794
|
|
IC C1 N C3 H31 1.5158 111.71 173.42 108.53 1.0794
|
|
IC C2 N C3 H32 1.5031 109.20 177.22 109.23 1.0800
|
|
IC C4 N C3 H33 1.4964 108.88 174.14 109.12 1.0773
|
|
IC C1 N C4 H41 1.5158 107.76 175.04 109.01 1.0793
|
|
IC C2 N C4 H42 1.5031 108.15 -64.86 109.05 1.0796
|
|
IC C3 N C4 H43 1.4945 108.88 56.40 109.30 1.0794
|
|
IC N C1 C5 H51 1.5158 116.58 176.61 105.66 1.0855
|
|
IC N C1 C5 H52 1.5158 116.58 -67.32 110.89 1.0847
|
|
|
|
RESI ACHO 1.00 ! C7H16NO2, acetylcholine
|
|
GROUP
|
|
ATOM N NG3P0 -0.60
|
|
ATOM C1 CG324 -0.10 ! |
|
|
ATOM C2 CG334 -0.35 ! -C3-
|
|
ATOM C3 CG334 -0.35 ! |
|
|
ATOM C4 CG334 -0.35 ! | | |
|
|
ATOM H11 HGP5 0.25 ! -C2---N---C4- (+)
|
|
ATOM H12 HGP5 0.25 ! | | |
|
|
ATOM H21 HGP5 0.25 ! |
|
|
ATOM H22 HGP5 0.25 ! -C1-
|
|
ATOM H23 HGP5 0.25 ! |
|
|
ATOM H31 HGP5 0.25 ! |
|
|
ATOM H32 HGP5 0.25 ! |
|
|
ATOM H33 HGP5 0.25 ! |
|
|
ATOM H41 HGP5 0.25 ! |
|
|
ATOM H42 HGP5 0.25 ! |
|
|
ATOM H43 HGP5 0.25 ! |
|
|
GROUP ! |
|
|
ATOM C5 CG321 0.08 ! -C5-
|
|
ATOM OM OG302 -0.49 ! |
|
|
ATOM C CG2O2 0.90 ! OM
|
|
ATOM C7 CG331 -0.31 ! /
|
|
ATOM O OG2D1 -0.63 ! O==C
|
|
ATOM H51 HGA2 0.09 ! |
|
|
ATOM H52 HGA2 0.09 ! --C7--
|
|
ATOM H71 HGA3 0.09 ! |
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
BOND N C1 N C2 N C3 N C4
|
|
BOND C1 H11 C1 H12 C1 C5
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
BOND C5 H51 C5 H52
|
|
BOND C7 C C OM OM C5
|
|
DOUBLE C O
|
|
BOND C7 H71 C7 H72 C7 H73
|
|
IMPR C C7 O OM
|
|
IC C4 N C1 C5 0.0000 000.00 161.60 000.00 0.0000
|
|
IC C5 C1 N C2 0.0000 000.00 -80.13 000.00 0.0000
|
|
IC C5 C1 N C3 0.0000 000.00 42.05 000.00 0.0000
|
|
IC C2 N C1 H11 0.0000 000.00 158.76 000.00 0.0000
|
|
IC C3 N C1 H12 0.0000 000.00 165.25 000.00 0.0000
|
|
IC C1 N C2 H21 0.0000 000.00 -179.38 000.00 0.0000
|
|
IC C3 N C2 H22 0.0000 000.00 -63.85 000.00 0.0000
|
|
IC C4 N C2 H23 0.0000 000.00 57.69 000.00 0.0000
|
|
IC C1 N C3 H31 0.0000 000.00 173.42 000.00 0.0000
|
|
IC C2 N C3 H32 0.0000 000.00 177.22 000.00 0.0000
|
|
IC C4 N C3 H33 0.0000 000.00 174.14 000.00 0.0000
|
|
IC C1 N C4 H41 0.0000 000.00 175.04 000.00 0.0000
|
|
IC C2 N C4 H42 0.0000 000.00 -64.86 000.00 0.0000
|
|
IC C3 N C4 H43 0.0000 000.00 56.40 000.00 0.0000
|
|
IC N C1 C5 H51 0.0000 000.00 180.00 000.00 0.0000
|
|
IC N C1 C5 H52 0.0000 000.00 -60.0 000.00 0.0000
|
|
IC N C1 C5 OM 0.0000 000.00 72.0 000.00 0.0000
|
|
IC C1 C5 OM C 0.0000 000.00 166.9 000.00 0.0000
|
|
IC C7 C OM C5 0.0000 000.00 20.0 000.00 0.0000
|
|
IC O C OM C5 0.0000 000.00 -160.0 000.00 0.0000
|
|
IC H71 C7 C OM 0.0000 000.00 180.0 000.00 0.0000
|
|
IC H72 C7 C OM 0.0000 000.00 60.4 000.00 0.0000
|
|
IC H73 C7 C OM 0.0000 000.00 -60.4 000.00 0.0000
|
|
|
|
RESI PC 0.00 ! C6H16NO4P, phosphatidylcholine
|
|
GROUP
|
|
ATOM N NG3P0 -0.60
|
|
ATOM C1 CG324 -0.10 ! |
|
|
ATOM C2 CG334 -0.35 ! -C3-
|
|
ATOM C3 CG334 -0.35 ! |
|
|
ATOM C4 CG334 -0.35 ! | | |
|
|
ATOM H11 HGP5 0.25 ! -C2---N---C4- (+)
|
|
ATOM H12 HGP5 0.25 ! | | |
|
|
ATOM H21 HGP5 0.25 ! |
|
|
ATOM H22 HGP5 0.25 ! -C1-
|
|
ATOM H23 HGP5 0.25 ! |
|
|
ATOM H31 HGP5 0.25 ! |
|
|
ATOM H32 HGP5 0.25 ! |
|
|
ATOM H33 HGP5 0.25 ! |
|
|
ATOM H41 HGP5 0.25 ! |
|
|
ATOM H42 HGP5 0.25 ! |
|
|
ATOM H43 HGP5 0.25 ! |
|
|
GROUP ! |
|
|
ATOM C5 CG321 -0.08 ! |
|
|
ATOM H51 HGA2 0.09 ! H52---C5---H51
|
|
ATOM H52 HGA2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM P1 PG1 1.50 ! (-) O3 O1
|
|
ATOM O3 OG2P1 -0.78 ! \ /
|
|
ATOM O4 OG2P1 -0.78 ! P1 (+)
|
|
ATOM O1 OG303 -0.57 ! / \
|
|
ATOM O2 OG303 -0.57 ! (-) O4 O2
|
|
GROUP ! |
|
|
ATOM C6 CG331 -0.17 ! |
|
|
ATOM H61 HGA3 0.09 ! H63-C6-H62
|
|
ATOM H62 HGA3 0.09 ! |
|
|
ATOM H63 HGA3 0.09 ! H61
|
|
|
|
BOND N C1 N C2 N C3 N C4
|
|
BOND C1 H11 C1 H12 C1 C5
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
BOND C5 H51 C5 H52
|
|
BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C5 O2 C6
|
|
BOND C6 H61 C6 H62 C6 H63
|
|
|
|
IC C4 N C1 C5 0.0000 000.00 112.00 000.00 0.0000
|
|
IC C5 C1 N C2 0.0000 000.00 -121.00 000.00 0.0000
|
|
IC C5 C1 N C3 0.0000 000.00 0.00 000.00 0.0000
|
|
IC C2 N C1 H11 0.0000 000.00 120.00 000.00 0.0000
|
|
IC C3 N C1 H12 0.0000 000.00 120.00 000.00 0.0000
|
|
IC C1 N C2 H21 0.0000 000.00 180.00 000.00 0.0000
|
|
IC C3 N C2 H22 0.0000 000.00 -60.00 000.00 0.0000
|
|
IC C4 N C2 H23 0.0000 000.00 60.00 000.00 0.0000
|
|
IC C1 N C3 H31 0.0000 000.00 180.00 000.00 0.0000
|
|
IC C2 N C3 H32 0.0000 000.00 180.00 000.00 0.0000
|
|
IC C4 N C3 H33 0.0000 000.00 180.00 000.00 0.0000
|
|
IC C1 N C4 H41 0.0000 000.00 180.00 000.00 0.0000
|
|
IC C2 N C4 H42 0.0000 000.00 -60.00 000.00 0.0000
|
|
IC C3 N C4 H43 0.0000 000.00 60.00 000.00 0.0000
|
|
IC N C1 C5 H51 0.0000 000.00 -150.00 000.00 0.0000
|
|
IC N C1 C5 H52 0.0000 000.00 100.00 000.00 0.0000
|
|
IC N C1 C5 O1 0.0000 000.00 -30.00 000.00 0.0000
|
|
IC C1 C5 O1 P1 0.0000 000.00 130.00 000.00 0.0000
|
|
IC C5 O1 P1 O2 0.0000 000.00 -160.0 000.00 0.0000
|
|
IC O3 P1 O1 C5 0.0000 000.00 80.00 000.00 0.0000
|
|
IC O4 P1 O1 C5 0.0000 000.00 -60.00 000.00 0.0000
|
|
IC O1 P1 O2 C6 0.0000 000.00 180.00 000.00 0.0000
|
|
IC H61 C6 O2 P1 0.0000 000.00 0.00 000.00 0.0000
|
|
IC H62 C6 O2 P1 0.0000 000.00 120.00 000.00 0.0000
|
|
IC H63 C6 O2 P1 0.0000 000.00 -120.00 000.00 0.0000
|
|
|
|
RESI GPC 0.00 ! C8H20NO6P, glycerolphosphorylcholine
|
|
GROUP
|
|
ATOM N NG3P0 -0.60
|
|
ATOM C1 CG324 -0.10 ! |
|
|
ATOM C2 CG334 -0.35 ! -C3-
|
|
ATOM C3 CG334 -0.35 ! |
|
|
ATOM C4 CG334 -0.35 ! | | |
|
|
ATOM H11 HGP5 0.25 ! -C2---N---C4- (+)
|
|
ATOM H12 HGP5 0.25 ! | | |
|
|
ATOM H21 HGP5 0.25 ! |
|
|
ATOM H22 HGP5 0.25 ! -C1-
|
|
ATOM H23 HGP5 0.25 ! |
|
|
ATOM H31 HGP5 0.25 ! |
|
|
ATOM H32 HGP5 0.25 ! |
|
|
ATOM H33 HGP5 0.25 ! |
|
|
ATOM H41 HGP5 0.25 ! |
|
|
ATOM H42 HGP5 0.25 ! |
|
|
ATOM H43 HGP5 0.25 ! |
|
|
GROUP ! |
|
|
ATOM C5 CG321 -0.08 ! |
|
|
ATOM H51 HGA2 0.09 ! H51---C5---H52
|
|
ATOM H52 HGA2 0.09 ! |
|
|
ATOM P PG1 1.50 ! (-) O3 O1
|
|
ATOM O3 OG2P1 -0.78 ! \ /
|
|
ATOM O4 OG2P1 -0.78 ! P (+)
|
|
ATOM O1 OG303 -0.57 ! / \
|
|
ATOM O2 OG303 -0.57 ! (-) O4 O2
|
|
ATOM CG1 CG321 -0.08 ! |
|
|
ATOM HG11 HGA2 0.09 ! HG11-CG1-HG12
|
|
ATOM HG12 HGA2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM CG2 CG311 0.14 ! |
|
|
ATOM HG21 HGA1 0.09 ! HG21-CG2-OG2-HO2
|
|
ATOM OG2 OG311 -0.65 ! |
|
|
ATOM HO2 HGP1 0.42 ! |
|
|
GROUP ! |
|
|
ATOM CG3 CG321 0.05 ! |
|
|
ATOM HG31 HGA2 0.09 ! HG31-CG3-OG3-HO3
|
|
ATOM HG32 HGA2 0.09 ! |
|
|
ATOM OG3 OG311 -0.65 ! HG32
|
|
ATOM HO3 HGP1 0.42
|
|
BOND CG1 O2 CG1 HG11 CG1 HG12
|
|
BOND CG2 CG1 CG2 HG21 CG2 OG2 OG2 HO2
|
|
BOND CG3 CG2 CG3 HG31 CG3 HG32 CG3 OG3 OG3 HO3
|
|
BOND N C1 N C2 N C3 N C4
|
|
BOND C1 H11 C1 H12 C1 C5
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
BOND C5 H51 C5 H52
|
|
BOND P O1 P O2 P O3 P O4 O1 C5
|
|
|
|
! internal coordinates for analysis
|
|
! see H.Hauser,I.Pascher,R.H.Pearson,S.Sundell, BBA 650, 21-51 (1981)
|
|
! glycerol backbone
|
|
IC O2 CG1 CG2 CG3 0. 0. 0. 0. 0. ! t1
|
|
IC O2 CG1 CG2 OG2 0. 0. 0. 0. 0. ! t2
|
|
IC CG1 CG2 CG3 OG3 0. 0. 0. 0. 0. ! t3
|
|
IC OG2 CG2 CG3 OG3 0. 0. 0. 0. 0. ! t3
|
|
|
|
! zwitterionic headgroup
|
|
IC P O2 CG1 CG2 0. 0. 0. 0. 0. ! a1
|
|
IC O1 P O2 CG1 0. 0. 0. 0. 0. ! a2
|
|
IC O2 P O1 C5 0. 0. 0. 0. 0. ! a3
|
|
IC C1 C5 O1 P 0. 0. 0. 0. 0. ! a4
|
|
IC N C1 C5 O1 0. 0. 0. 0. 0. ! a5
|
|
IC C2 N C1 C5 0. 0. 0. 0. 0. ! a6
|
|
IC C3 N C1 C5 0. 0. 0. 0. 0. ! a6
|
|
IC C4 N C1 C5 0. 0. 0. 0. 0. ! a6
|
|
IC O1 O2 *P O3 0. 0. 120. 0. 0.
|
|
IC O1 O2 *P O4 0. 0. -120. 0. 0.
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI TEA 1.00 ! C8H20N, tetra ethylammonium (TEA)
|
|
! S. Crouzy, S. Berneche and B. Roux
|
|
! calc F.E. solvation = -51 kcal/mol
|
|
! versus experiment = -49 kcal/mol
|
|
|
|
! |
|
|
GROUP ! -C7-
|
|
ATOM N NG3P0 -0.60 ! |
|
|
ATOM C1 CG324 -0.10 ! |
|
|
ATOM C2 CG324 -0.10 ! -C3-
|
|
ATOM C3 CG324 -0.10 ! |
|
|
ATOM C4 CG324 -0.10 ! | | | | |
|
|
ATOM H11 HGP5 0.25 ! -C6--C2---N---C4--C8- (+)
|
|
ATOM H12 HGP5 0.25 ! | | | | |
|
|
ATOM H21 HGP5 0.25 ! |
|
|
ATOM H22 HGP5 0.25 ! -C1-
|
|
ATOM H31 HGP5 0.25 ! |
|
|
ATOM H32 HGP5 0.25 ! -C5-
|
|
ATOM H41 HGP5 0.25 ! |
|
|
ATOM H42 HGP5 0.25
|
|
|
|
! in the following methyl groups, the atom type HAL
|
|
! has been changed to HGA3 . adm jr.
|
|
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
GROUP
|
|
ATOM C6 CG331 -0.27
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
GROUP
|
|
ATOM C7 CG331 -0.27
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
GROUP
|
|
ATOM C8 CG331 -0.27
|
|
ATOM H81 HGA3 0.09
|
|
ATOM H82 HGA3 0.09
|
|
ATOM H83 HGA3 0.09
|
|
BOND N C1 N C2 N C3 N C4
|
|
BOND C1 H11 C1 H12 C1 C5
|
|
BOND C2 H21 C2 H22 C2 C6
|
|
BOND C3 H31 C3 H32 C3 C7
|
|
BOND C4 H41 C4 H42 C4 C8
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
BOND C6 H61 C6 H62 C6 H63
|
|
BOND C7 H71 C7 H72 C7 H73
|
|
BOND C8 H81 C8 H82 C8 H83
|
|
|
|
! ab-initio HF/6-31G* structure
|
|
IC C4 N C1 C5 1.4967 107.80 180.00 115.98 1.5217
|
|
IC C5 C1 N C2 1.5217 115.98 -61.05 111.12 1.4950
|
|
IC C5 C1 N C3 1.5217 115.98 61.05 111.12 1.4950
|
|
IC C4 N C1 H11 1.4967 107.80 57.27 105.76 1.0809
|
|
IC C4 N C1 H12 1.4967 107.80 -57.27 105.76 1.0809
|
|
IC C1 N C2 H21 1.5176 111.12 -174.50 108.75 1.0795
|
|
IC C1 N C2 H22 1.5176 111.12 65.81 109.69 1.0773
|
|
IC C1 N C3 H31 1.5176 111.12 174.50 108.75 1.0795
|
|
IC C1 N C3 H32 1.5176 111.12 -65.81 109.69 1.0773
|
|
IC C1 N C4 H41 1.5176 107.80 180.00 109.11 1.0793
|
|
IC C1 N C4 H42 1.5176 107.80 60.03 109.12 1.0793
|
|
IC N C1 C5 H51 1.5176 115.98 180.00 107.05 1.0836
|
|
IC N C1 C5 H52 1.5176 115.98 62.29 112.91 1.0820
|
|
IC N C1 C5 H53 1.5176 115.98 -62.29 112.91 1.0820
|
|
IC C3 N C2 C6 1.4967 107.80 180.00 115.98 1.5217
|
|
IC N C1 C6 H61 1.5176 115.98 180.00 107.05 1.0836
|
|
IC N C1 C6 H62 1.5176 115.98 62.29 112.91 1.0820
|
|
IC N C1 C6 H63 1.5176 115.98 -62.29 112.91 1.0820
|
|
IC C2 N C3 C7 1.4967 107.80 180.00 115.98 1.5217
|
|
IC N C1 C7 H71 1.5176 115.98 180.00 107.05 1.0836
|
|
IC N C1 C7 H72 1.5176 115.98 62.29 112.91 1.0820
|
|
IC N C1 C7 H73 1.5176 115.98 -62.29 112.91 1.0820
|
|
IC C1 N C4 C8 1.4967 107.80 180.00 115.98 1.5217
|
|
IC N C1 C8 H81 1.5176 115.98 180.00 107.05 1.0836
|
|
IC N C1 C8 H82 1.5176 115.98 62.29 112.91 1.0820
|
|
IC N C1 C8 H83 1.5176 115.98 -62.29 112.91 1.0820
|
|
|
|
RESI ETAM 1.00 ! C2H8NO, ethanolamine
|
|
GROUP
|
|
ATOM N NG3P3 -0.30 ! HN2
|
|
ATOM HN1 HGP2 0.33 ! |
|
|
ATOM HN2 HGP2 0.33 ! (+) HN1---N---HN3
|
|
ATOM HN3 HGP2 0.33 ! |
|
|
ATOM C1 CG324 0.13 ! |
|
|
ATOM H11 HGA2 0.09 ! H12---C1---H11
|
|
ATOM H12 HGA2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C5 CG321 0.05 ! |
|
|
ATOM H51 HGA2 0.09 ! H52---C5---H51
|
|
ATOM H52 HGA2 0.09 ! |
|
|
ATOM OH1 OG311 -0.65 ! OH1---HO1
|
|
ATOM HO1 HGP1 0.42
|
|
BOND N HN1 N HN2 N HN3 N C1
|
|
BOND C1 H11 C1 H12 C1 C5
|
|
BOND C5 H51 C5 H52
|
|
BOND C5 OH1 OH1 HO1
|
|
! HF/6-31G* OPTIMIZED STRUCTURE:
|
|
IC N C1 C5 OH1 1.5084 107.86 48.44 104.92 1.3987
|
|
IC C1 C5 OH1 HO1 1.5191 104.92 173.19 111.99 0.9495
|
|
IC HN1 N C1 C5 1.0145 108.35 -49.03 107.86 1.5191
|
|
IC HN2 N C1 C5 1.0107 112.05 69.23 107.86 1.5191
|
|
IC HN3 N C1 C5 1.0102 112.39 -169.37 107.86 1.5191
|
|
IC N C5 *C1 H11 0.0000 000.00 120.00 000.00 0.0000
|
|
IC N C5 *C1 H12 0.0000 000.00 -120.00 000.00 0.0000
|
|
IC OH1 C1 *C5 H51 0.0000 000.00 120.00 000.00 0.0000
|
|
IC OH1 C1 *C5 H52 0.0000 000.00 -120.00 000.00 0.0000
|
|
|
|
RESI GLYC 0.00 ! C7H12O4, Model compound for glycerol headgroup the
|
|
! aliphatic tail linker region
|
|
GROUP
|
|
ATOM C3 CG331 -0.27
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 0.08 ! H12 H21 H31
|
|
ATOM H11 HGA2 0.09 ! | | |
|
|
ATOM H12 HGA2 0.09 ! H11--C1--C2--C3--H32
|
|
ATOM O4 OG302 -0.49 ! / | |
|
|
ATOM C5 CG2O2 0.90 ! O4 O8 H33
|
|
ATOM O6 OG2D1 -0.63 ! / \
|
|
ATOM C7 CG331 -0.31 ! O6=C5 C9=O10
|
|
ATOM H71 HGA3 0.09 ! / \
|
|
ATOM H72 HGA3 0.09 ! H71-C7-H73 H113-C11-H111
|
|
ATOM H73 HGA3 0.09 ! | |
|
|
GROUP ! H72 H112
|
|
ATOM C2 CG311 0.17
|
|
ATOM H21 HGA1 0.09
|
|
ATOM O8 OG302 -0.49
|
|
ATOM C9 CG2O2 0.90
|
|
ATOM O10 OG2D1 -0.63
|
|
ATOM C11 CG331 -0.31
|
|
ATOM H111 HGA3 0.09
|
|
ATOM H112 HGA3 0.09
|
|
ATOM H113 HGA3 0.09
|
|
BOND C1 C2 C2 C3
|
|
BOND C1 O4 O4 C5 C5 C7 C5 O6
|
|
BOND C2 O8 O8 C9 C9 C11 C9 O10
|
|
BOND C1 H11 C1 H12
|
|
BOND C2 H21
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C7 H71 C7 H72 C7 H73
|
|
BOND C11 H111 C11 H112 C11 H113
|
|
IMPR C5 C7 O6 O4
|
|
IMPR C9 C11 O10 O8
|
|
! internal coordinates
|
|
IC C1 C2 C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H31 C3 C2 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 O8 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C2 C1 O4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O4 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O4 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C1 O4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 O4 C5 O6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O6 O4 *C5 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O4 C5 C7 H71 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H71 C5 *C7 H72 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H71 C5 *C7 H73 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C2 O8 C9 0.0000 0.00 90.00 0.00 0.0000
|
|
IC C2 O8 C9 O10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O10 O8 *C9 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O8 C9 C11 H111 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H111 C9 *C11 H112 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H111 C9 *C11 H113 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI AAPM -1.00 ! C8H14O8P, acetyl,acetyl-phosphatidylmethanol
|
|
GROUP ! Model compound for glycerol headgroup the
|
|
ATOM P1 PG1 1.50 ! aliphatic tail linker region, phosphorylated
|
|
ATOM OP3 OG2P1 -0.78
|
|
ATOM OP4 OG2P1 -0.78 ! HP11
|
|
ATOM OP1 OG303 -0.57 ! |
|
|
ATOM OP2 OG303 -0.57 ! HP13-CP1-HP12
|
|
! \
|
|
ATOM CP1 CG331 -0.17 ! (-)OP3 OP1
|
|
ATOM HP11 HGA3 0.09 ! \ /
|
|
ATOM HP12 HGA3 0.09 ! P1 (+)
|
|
ATOM HP13 HGA3 0.09 ! / \
|
|
! (-)OP4 OP2
|
|
! \
|
|
ATOM C3 CG321 -0.08 ! \ Combining DMEP and GLYC lead to omission
|
|
ATOM H31 HGA2 0.09 ! \ of the C2 methylene group
|
|
ATOM H32 HGA2 0.09 ! \
|
|
GROUP ! |
|
|
ATOM C1 CG321 0.08 ! H12 H21 |
|
|
ATOM H11 HGA2 0.09 ! | | |
|
|
ATOM H12 HGA2 0.09 ! H11--C1--C2--C3--H31
|
|
ATOM O4 OG302 -0.49 ! / | |
|
|
ATOM C5 CG2O2 0.90 ! O4 O8 H32
|
|
ATOM O6 OG2D1 -0.63 ! / \
|
|
ATOM C7 CG331 -0.31 ! O6=C5 C9=O10
|
|
ATOM H71 HGA3 0.09 ! / \
|
|
ATOM H72 HGA3 0.09 ! H71-C7-H73 H113-C11-H111
|
|
ATOM H73 HGA3 0.09 ! | |
|
|
GROUP ! H72 H112
|
|
ATOM C2 CG311 0.17
|
|
ATOM H21 HGA1 0.09
|
|
ATOM O8 OG302 -0.49
|
|
ATOM C9 CG2O2 0.90
|
|
ATOM O10 OG2D1 -0.63
|
|
ATOM C11 CG331 -0.31
|
|
ATOM H111 HGA3 0.09
|
|
ATOM H112 HGA3 0.09
|
|
ATOM H113 HGA3 0.09
|
|
BOND P1 OP1 P1 OP2 P1 OP3 P1 OP4 OP1 CP1
|
|
BOND CP1 HP11 CP1 HP12 CP1 HP13 OP2 C3
|
|
BOND C1 C2 C2 C3
|
|
BOND C1 O4 O4 C5 C5 C7 C5 O6
|
|
BOND C2 O8 O8 C9 C9 C11 C9 O10
|
|
BOND C1 H11 C1 H12 C2 H21 C3 H31 C3 H32
|
|
BOND C7 H71 C7 H72 C7 H73
|
|
BOND C11 H111 C11 H112 C11 H113
|
|
IMPR C5 C7 O6 O4
|
|
IMPR C9 C11 O10 O8
|
|
! internal coordinates from ic generate, dihedrals corrected
|
|
IC CP1 OP1 P1 OP2 0.0000 0.00 60.00 0.00 0.0000
|
|
IC OP1 OP2 *P1 OP3 0.0000 0.00 120.00 0.00 0.0000
|
|
IC OP1 OP2 *P1 OP4 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC OP2 P1 OP1 CP1 0.0000 0.00 60.00 0.00 0.0000
|
|
IC P1 OP1 CP1 HP11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC HP11 OP1 *CP1 HP12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC HP11 OP1 *CP1 HP13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC OP1 P1 OP2 C3 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC P1 OP2 C3 C2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 OP2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 OP2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC OP2 C3 C2 C1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 O8 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C2 C1 O4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O4 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O4 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C1 O4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 O4 C5 O6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O6 O4 *C5 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O4 C5 C7 H71 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H71 C5 *C7 H72 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H71 C5 *C7 H73 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C2 O8 C9 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C2 O8 C9 O10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O10 O8 *C9 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O8 C9 C11 H111 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H111 C9 *C11 H112 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H111 C9 *C11 H113 0.0000 0.00 -120.00 0.00 0.0000
|
|
!Small corrections
|
|
|
|
RESI MBUT 0.00 ! C5H10O2, methyl-butyrate
|
|
GROUP
|
|
ATOM C4 CG331 -0.27 ! H42
|
|
ATOM H41 HGA3 0.09 ! |
|
|
ATOM H42 HGA3 0.09 ! H41-C4-H43
|
|
ATOM H43 HGA3 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C3 CG321 -0.18 ! H31-C3-H32
|
|
ATOM H31 HGA2 0.09 ! |
|
|
ATOM H32 HGA2 0.09 ! |
|
|
GROUP ! H21-C2-H22
|
|
ATOM C2 CG321 -0.22 ! |
|
|
ATOM H21 HGA2 0.09 ! |
|
|
ATOM H22 HGA2 0.09 ! C1 HM1
|
|
ATOM C1 CG2O2 0.90 ! // \ /
|
|
ATOM O1 OG2D1 -0.63 ! O1 OM-CM-HM2
|
|
ATOM OM OG302 -0.49 ! \
|
|
ATOM CM CG331 -0.01 ! HM3
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND C1 OM OM CM CM HM1 CM HM2 CM HM3
|
|
BOND C1 C2 C2 H21 C2 H22
|
|
BOND C2 C3 C3 H31 C3 H32
|
|
BOND C3 C4 C4 H41 C4 H42 C4 H43
|
|
DOUBLE C1 O1
|
|
IMPR C1 C2 O1 OM
|
|
|
|
IC C1 C2 C3 C4 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C3 C2 C1 OM 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H41 C4 C3 C2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C3 C2 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C2 C1 OM 0.0000 0.00 180.00 0.00 0.0000
|
|
IC OM C2 *C1 O1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C1 OM CM 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 OM CM HM1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC HM1 OM *CM HM2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC HM1 OM *CM HM3 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
!toppar_all27_na_base_modifications.str
|
|
|
|
RESI DFT 0.00 ! C7H6F2, 2,4-difluorotoluene
|
|
!RING 6 C1 C2 C3 C4 C5 C6
|
|
! charges adjust for consistency with CGenFF
|
|
GROUP ! adm jr. w/Daniel Barsky
|
|
ATOM C1 CG2R61 -0.24
|
|
ATOM C2 CG2R66 0.28
|
|
ATOM C3 CG2R61 -0.24 ! F4
|
|
ATOM C4 CG2R66 0.22 ! |
|
|
ATOM C5 CG2R61 0.10 ! H51 C4 H3
|
|
ATOM C6 CG2R61 -0.28 ! \ / \\ /
|
|
ATOM H1 HGR62 0.21 ! H52--C5M-C5 C3
|
|
ATOM F2 FGR1 -0.21 ! / || |
|
|
ATOM H3 HGR62 0.19 ! H52 C6 C2
|
|
ATOM F4 FGR1 -0.21 ! / \ // \
|
|
ATOM C5M CG331 -0.30 ! H6 C1 F2
|
|
ATOM H51 HGA3 0.09 ! |
|
|
ATOM H52 HGA3 0.09 ! H1
|
|
ATOM H53 HGA3 0.09
|
|
ATOM H6 HGR61 0.21
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
|
|
BOND C1 H1 C2 F2 C3 H3 C4 F4 C5 C5M C6 H6
|
|
BOND C5M H51 C5M H52 C5M H53
|
|
IC C1 C2 C3 C4 0.00 0.00 0.00 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 0.00 0.00 0.00
|
|
IC C3 C4 C5 C6 0.00 0.00 0.00 0.00 0.00
|
|
IC C4 C5 C6 C1 0.00 0.00 0.00 0.00 0.00
|
|
IC C5 C6 C1 C2 0.00 0.00 0.00 0.00 0.00
|
|
IC C6 C1 C2 C3 0.00 0.00 0.00 0.00 0.00
|
|
IC C3 C2 C1 H1 0.00 0.00 180.00 0.00 0.00
|
|
IC C4 C3 C2 F2 0.00 0.00 180.00 0.00 0.00
|
|
IC C5 C4 C3 H3 0.00 0.00 180.00 0.00 0.00
|
|
IC C6 C5 C4 F4 0.00 0.00 180.00 0.00 0.00
|
|
IC C3 C4 C5 C5M 0.00 0.00 180.00 0.00 0.00
|
|
IC C4 C5 C6 H6 0.00 0.00 180.00 0.00 0.00
|
|
IC C4 C5 C5M H51 0.00 0.00 180.00 0.00 0.00
|
|
IC H51 C5 *C5M H52 0.00 0.00 60.00 0.00 0.00
|
|
IC H51 C5 *C5M H53 0.00 0.00 240.00 0.00 0.00
|
|
|
|
RESI DFB 0.00 ! C6H4F2, 1,3-difluorobenzene aka m-difluorobenzene
|
|
!RING 6 C1 C2 C3 C4 C5 C6
|
|
! adm jr. w/Daniel Barsky
|
|
GROUP ! atom numbering based in difluorotoluene
|
|
ATOM C1 CG2R61 -0.26
|
|
ATOM H1 HGR62 0.23 ! F4
|
|
ATOM C2 CG2R66 0.27 ! |
|
|
ATOM F2 FGR1 -0.19 ! H5 C4 H3
|
|
ATOM C3 CG2R61 -0.23 ! \ / \\ /
|
|
ATOM H3 HGR62 0.19 ! C5 C3
|
|
ATOM C4 CG2R66 0.27 ! || |
|
|
ATOM F4 FGR1 -0.19 ! C6 C2
|
|
ATOM C5 CG2R61 -0.26 ! / \ // \
|
|
ATOM H5 HGR62 0.23 ! H6 C1 F2
|
|
ATOM C6 CG2R61 -0.32 ! |
|
|
ATOM H6 HGR61 0.26 ! H1
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
|
|
BOND C1 H1 C2 F2 C3 H3 C4 F4 C5 H5 C6 H6
|
|
|
|
IC C1 C2 C3 C4 0.00 0.00 0.00 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 0.00 0.00 0.00
|
|
IC C3 C4 C5 C6 0.00 0.00 0.00 0.00 0.00
|
|
IC C4 C5 C6 C1 0.00 0.00 0.00 0.00 0.00
|
|
IC C5 C6 C1 C2 0.00 0.00 0.00 0.00 0.00
|
|
IC C6 C1 C2 C3 0.00 0.00 0.00 0.00 0.00
|
|
IC C3 C2 C1 H1 0.00 0.00 180.00 0.00 0.00
|
|
IC C4 C3 C2 F2 0.00 0.00 180.00 0.00 0.00
|
|
IC C5 C4 C3 H3 0.00 0.00 180.00 0.00 0.00
|
|
IC C6 C5 C4 F4 0.00 0.00 180.00 0.00 0.00
|
|
IC C3 C4 C5 H5 0.00 0.00 180.00 0.00 0.00
|
|
IC C4 C5 C6 H6 0.00 0.00 180.00 0.00 0.00
|
|
|
|
!toppar_all27_na_bkb_modifications.str
|
|
RESI BPET -2.00 ! C4H10O8P2, Bis-methylphosphate-ethane
|
|
! adm jr., w/Daniel Barsky
|
|
GROUP
|
|
ATOM C1 CG331 -0.17 ! H11
|
|
ATOM H11 HGA3 0.09 ! |
|
|
ATOM H12 HGA3 0.09 ! H13-C1-H12
|
|
ATOM H13 HGA3 0.09 ! \
|
|
ATOM O2 OG303 -0.57 ! O31 O2
|
|
ATOM P3 PG1 1.50 ! \\ /
|
|
ATOM O31 OG2P1 -0.78 ! (-) P3
|
|
ATOM O32 OG2P1 -0.78 ! // \
|
|
ATOM O4 OG303 -0.57 ! O32 O4
|
|
ATOM C5 CG321 -0.08 ! /
|
|
ATOM H51 HGA2 0.09 ! H51-C5-H52
|
|
ATOM H52 HGA2 0.09 ! |
|
|
ATOM C6 CG321 -0.08 ! H51-C6-H52
|
|
ATOM H61 HGA2 0.09 ! \
|
|
ATOM H62 HGA2 0.09 ! O81 O7
|
|
ATOM O7 OG303 -0.57 ! \\ /
|
|
ATOM P8 PG1 1.50 ! (-) P8
|
|
ATOM O81 OG2P1 -0.78 ! // \
|
|
ATOM O82 OG2P1 -0.78 ! O82 O9
|
|
ATOM O9 OG303 -0.57 ! /
|
|
ATOM C10 CG331 -0.17 ! H101-C10-H102
|
|
ATOM H101 HGA3 0.09 ! |
|
|
ATOM H102 HGA3 0.09 ! H103
|
|
ATOM H103 HGA3 0.09
|
|
|
|
BOND C1 O2 O2 P3 P3 O4 O4 C5 C5 C6 C6 O7
|
|
BOND O7 P8 P8 O9 O9 C10 P3 O31 P3 O32
|
|
BOND P8 O81 P8 O82
|
|
BOND C1 H11 C1 H12 C1 H13 C5 H51 C5 H52
|
|
BOND C6 H61 C6 H62 C10 H101 C10 H102 C10 H103
|
|
!from IC generate
|
|
IC H11 C1 O2 P3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 O2 P3 O4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O4 O2 *P3 O31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O4 O2 *P3 O32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O2 P3 O4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC P3 O4 C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 O4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 O4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O4 C5 C6 O7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O7 C5 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O7 C5 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C6 O7 P8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 O7 P8 O9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O9 O7 *P8 O81 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O9 O7 *P8 O82 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O7 P8 O9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC P8 O9 C10 H101 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H101 O9 *C10 H102 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H101 O9 *C10 H103 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI ABNS 0.00 ! C5H10O3, abasic deoxyribose nucleoside (susil)
|
|
! adm jr., w/Daniel Barsky
|
|
GROUP
|
|
ATOM H5T HGP1 0.42
|
|
ATOM O5' OG311 -0.65
|
|
ATOM C5' CG321 0.05 ! H5T
|
|
ATOM H51' HGA2 0.09 ! \
|
|
ATOM H52' HGA2 0.09 ! H51' O5'
|
|
ATOM C4' CG3C51 0.11 ! \ /
|
|
ATOM H42' HGA1 0.09 ! H52'--C5' O4' H11'
|
|
ATOM O4' OG3C51 -0.40 ! \ / \ /
|
|
ATOM C1' CG3C52 0.02 ! H42'-C4' C1'-H12'
|
|
ATOM H11' HGA2 0.09 ! | |
|
|
ATOM H12' HGA2 0.09 ! C3'---C2'-H21'
|
|
ATOM C2' CG3C52 -0.18 ! / | \
|
|
ATOM H21' HGA2 0.09 ! O3' H31' H22'
|
|
ATOM H22' HGA2 0.09 ! |
|
|
ATOM C3' CG3C51 0.14 ! H32'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
|
|
BOND O4' C4' O4' C1' C4' C5' C4' H42' C4' C3'
|
|
BOND C1' H11' C1' H12' C1' C2' C2' H21' C2' H22'
|
|
BOND C3' H31' C3' O3' O3' H32' C5' O5' C5' H51'
|
|
BOND C5' H52' O5' H5T C2' C3'
|
|
|
|
IC O4' C1' C2' C3' 1.433 104.1 41.2 100.9 1.525
|
|
IC C1' C2' C3' C4' 1.521 100.9 325.1 102.6 1.533
|
|
IC C2' C3' C4' C5' 1.525 102.6 257.8 113.7 1.513
|
|
IC C3' C4' C5' O5' 1.534 113.7 46.5 108.2 1.428
|
|
IC C4' C5' O5' H5T 1.513 108.2 170.4 107.7 0.971
|
|
IC C3' C4' C5' H52' 1.534 113.7 167.5 108.4 1.098
|
|
IC C3' C4' C5' H51' 1.534 113.7 285.5 109.1 1.101
|
|
IC C2' C3' C4' H42' 1.525 102.6 135.9 108.6 1.099
|
|
IC C1' C2' C3' H31' 1.521 100.9 204.2 113.0 1.097
|
|
IC C1' C2' C3' O3' 1.521 100.9 78.3 111.7 1.434
|
|
IC C2' C3' O3' H32' 1.525 111.7 65.4 107.1 0.973
|
|
IC O4' C1' C2' H22' 1.433 104.1 162.1 113.9 1.096
|
|
IC O4' C1' C2' H21' 1.433 104.1 285.5 110.1 1.093
|
|
IC O4' C1' C2' H11' 1.433 104.1 243.2 26.8 2.209
|
|
IC O4' C1' C2' H12' 1.433 104.1 119.0 28.2 2.173
|
|
|
|
! May need to revisit the phosphoramidates when we get to the anionic sulfamates and try an aromatic one. -- Kenno
|
|
RESI PHA -1.00 ! C2H7NO3P, Phosphoramidate (backbone for DNA)
|
|
GROUP
|
|
ATOM P1 PG1 1.57
|
|
ATOM O3 OG2P1 -0.82
|
|
ATOM O4 OG2P1 -0.82
|
|
ATOM O2 OG303 -0.56 ! H11
|
|
ATOM N1 NG2S3 -0.86 ! |
|
|
ATOM H1 HGP1 0.33 ! H13- C1-H12
|
|
! \
|
|
ATOM C1 CG331 -0.19 ! (-)O3 N1-H1
|
|
ATOM H11 HGA3 0.09 ! \ /
|
|
ATOM H12 HGA3 0.09 ! P1(+1)
|
|
ATOM H13 HGA3 0.09 ! / \
|
|
! (-)O4 O2
|
|
ATOM C2 CG331 -0.19 ! /
|
|
ATOM H21 HGA3 0.09 ! H23-C2-H22
|
|
ATOM H22 HGA3 0.09 ! |
|
|
ATOM H23 HGA3 0.09 ! H21
|
|
|
|
BOND P1 N1 P1 O2 P1 O3 P1 O4 N1 C2 N1 H1 O2 C1
|
|
BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23
|
|
! IC FOR THE g,g crystal conformation (6-31G* opt. structure)
|
|
IC O3 P1 N1 C2 1.4816 107.70 342.80 123.13 1.4559
|
|
IC O3 P1 N1 H1 1.4816 107.70 171.10 119.02 0.9986
|
|
IC O4 P1 O2 C1 1.4812 105.80 43.90 118.08 1.4331
|
|
IC N1 P1 O2 C1 1.6728 99.90 158.10 118.08 1.4331
|
|
IC O2 P1 N1 C2 1.6480 99.90 96.20 123.13 1.4559
|
|
IC H11 C1 O2 P1 1.0913 113.30 253.00 123.13 1.6728
|
|
IC H12 C1 O2 P1 1.0790 106.20 12.40 123.13 1.6728
|
|
IC H13 C1 O2 P1 1.0898 111.90 131.00 123.13 1.6728
|
|
IC H21 C2 N1 P1 1.0841 108.20 196.00 118.08 1.6480
|
|
IC H22 C2 N1 P1 1.0805 109.90 316.40 118.08 1.6480
|
|
IC H23 C2 N1 P1 1.0862 111.20 76.70 118.08 1.6480
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TPHC -1.00 ! C5H11NO4P, monoanionic 3'phosphoramidate-tetrahydrofuran
|
|
! used to fit epsilon
|
|
! Charges and atom types for the monoanionic phosphate groups were
|
|
! transfered from residue PHA
|
|
! Atom types for aliphatic hydrogens are a mess
|
|
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H11' HGA2 0.09
|
|
ATOM H12' HGA2 0.09 ! H41' O4' H11'
|
|
ATOM C4' CG3C52 0.02 ! \ / \ /
|
|
ATOM H41' HGA2 0.09 ! H42'-C4' C1'-H12'
|
|
ATOM H42' HGA2 0.09 ! | |
|
|
GROUP ! H31'-C3'-C2'-H21'
|
|
ATOM C2' CG3C52 -0.18 ! / \
|
|
ATOM H21' HGA2 0.09 ! H1-N1 O3 H22'
|
|
ATOM H22' HGA2 0.09 ! \ /
|
|
GROUP ! P1
|
|
ATOM C3' CG3C51 -0.01 ! / \
|
|
ATOM H31' HGA1 0.09 ! O2 O4
|
|
ATOM N1 NG2S3 -0.86 ! |
|
|
ATOM H1 HGP1 0.33 ! H51'-C5-H52'
|
|
ATOM P1 PG1 1.57 ! |
|
|
ATOM O3 OG2P1 -0.82 ! H53'
|
|
ATOM O4 OG2P1 -0.82
|
|
ATOM O2 OG303 -0.56
|
|
ATOM C5' CG331 -0.19
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' N1
|
|
BOND N1 H1 C1' H11' C1' H12' C2' H21' C2' H22' C3' H31'
|
|
BOND C4' H41' C4' H42' N1 P1 P1 O3 P1 O4 P1 O2
|
|
BOND O2 C5' C5' H51' C5' H52' C5' H53'
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC O4' C2' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O4' C2' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1' C3' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1' C3' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2' C4' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3' O4' *C4' H41' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC N1 C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC O3 P1 N1 H1 1.4816 107.70 171.10 119.02 0.9986
|
|
IC P1 N1 C3' C4' 1.7190 119.98 185.77 110.95 1.5332
|
|
IC O3 P1 N1 C3' 1.4771 109.35 14.75 120.00 1.4525
|
|
IC O4 P1 N1 C3' 1.4818 105.19 150.42 120.00 1.4525
|
|
IC O2 P1 N1 C3' 1.6379 101.65 263.47 120.00 1.4525
|
|
IC C5' O2 P1 N1 1.3955 119.61 286.08 101.65 1.7190
|
|
IC H51' C5' O2 P1 1.0859 107.43 179.85 119.61 1.6379
|
|
IC H52' C5' O2 P1 1.0835 111.18 299.56 119.61 1.6379
|
|
IC H53' C5' O2 P1 1.0868 111.29 60.84 119.61 1.6379
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI THNI 0.00 ! C8H13N3O2, tetrahydrofuran with 3'-NH2, 5'-CH2OH, 1'-imidazole
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 3 asymmetric carbons.
|
|
ATOM C4' CG3C51 0.11 ! Abs. config is arbitrary.
|
|
ATOM H42' HGA1 0.09
|
|
ATOM C1' CG3C51 0.11
|
|
ATOM H12' HGA1 0.09
|
|
GROUP
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM H21' HGA2 0.09
|
|
ATOM H22' HGA2 0.09
|
|
GROUP ! Imidazole: transferred from isolated imidazole (IMIA)
|
|
ATOM CG CG2R51 -0.05 ! HE1
|
|
ATOM HG HGR52 0.09 ! /
|
|
ATOM CD2 CG2R51 0.22 ! ND1---CE1
|
|
ATOM HD2 HGR52 0.10 ! / |
|
|
ATOM ND1 NG2R51 -0.04 ! HG-CG |
|
|
ATOM CE1 CG2R53 0.25 ! \ |
|
|
ATOM HE1 HGR52 0.13 ! CD2---NE2
|
|
ATOM NE2 NG2R50 -0.70 ! |
|
|
! HD2
|
|
GROUP ! Hydroxyl group on C3'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM N1 NG321 -0.91
|
|
ATOM H1 HGPAM2 0.34
|
|
ATOM H2 HGPAM2 0.34
|
|
GROUP ! Methyl group on C4'
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5' HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' N1 N1 H1 N1 H2 C1' H12' C2' H21' C2' H22'
|
|
BOND C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5'
|
|
BOND C1' ND1 ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1
|
|
BOND CE1 HE1 CD2 HD2 CG HG
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC N1 C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0
|
|
IC H1 N1 C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H2 N1 C3' C2' 0.0 0.0 60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0
|
|
IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0
|
|
IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0
|
|
IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0
|
|
IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0
|
|
IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0
|
|
IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0
|
|
IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0
|
|
IC H5' O5' C5' C4' 0.0 0.0 59.68 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI THNP -1.00 ! C9H15N3O5P, Tetrahydrofuran with 3'-NH-PO2-OCH3, 5'-CH2OH, 1'-imidazole
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 3 asymmetric carbons.
|
|
ATOM C4' CG3C51 0.11 ! Abs. config is arbitrary.
|
|
ATOM H42' HGA1 0.09
|
|
ATOM C1' CG3C51 0.11
|
|
ATOM H12' HGA1 0.09
|
|
GROUP
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM H21' HGA2 0.09
|
|
ATOM H22' HGA2 0.09
|
|
GROUP ! Imidazole: transferred from isolated imidazole (IMIA)
|
|
ATOM CG CG2R51 -0.05 ! HE1
|
|
ATOM HG HGR52 0.09 ! /
|
|
ATOM CD2 CG2R51 0.22 ! ND1---CE1
|
|
ATOM HD2 HGR52 0.10 ! / |
|
|
ATOM ND1 NG2R51 -0.04 ! HG-CG |
|
|
ATOM CE1 CG2R53 0.25 ! \ |
|
|
ATOM HE1 HGR52 0.13 ! CD2---NE2
|
|
ATOM NE2 NG2R50 -0.70 ! |
|
|
! HD2
|
|
GROUP ! Methyl group on C4'
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5' HGP1 0.42
|
|
|
|
GROUP ! phosphoramidate group on C3'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM C3' CG3C51 -0.01
|
|
ATOM N1 NG2S3 -0.86
|
|
ATOM H1 HGP1 0.33
|
|
ATOM P1 PG1 1.57
|
|
ATOM O3 OG2P1 -0.82
|
|
ATOM O4 OG2P1 -0.82
|
|
ATOM O5 OG303 -0.56
|
|
ATOM C5 CG331 -0.19
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' N1 N1 H1 C1' H12' C2' H21' C2' H22'
|
|
BOND C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5'
|
|
BOND C1' ND1 ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1
|
|
BOND CE1 HE1 CD2 HD2 CG HG
|
|
BOND P1 N1 P1 O5 P1 O3 P1 O4 O5 C5
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
! This IC table is only an initial guess:
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC ND1 C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC C5' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC N1 C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P1 N1 C3' C4' 0.0000 000.00 180.00 000.00 0.0000
|
|
IC C3' N1 P1 O5 0.0000 000.00 -95.22 000.00 0.0000
|
|
IC O5 N1 *P1 O3 0.0000 000.00 -115.82 000.00 0.0000
|
|
IC O5 N1 *P1 O4 0.0000 000.00 115.90 000.00 0.0000
|
|
IC O3 P1 N1 H1 1.4816 107.70 171.10 119.02 0.9986
|
|
IC C5 O5 P1 N1 0.0000 000.00 -46.90 000.00 0.0000
|
|
IC H51 C5 O5 P1 0.0000 000.00 180.00 000.00 0.0000
|
|
IC H52 C5 O5 P1 0.0000 000.00 60.00 000.00 0.0000
|
|
IC H53 C5 O5 P1 0.0000 000.00 -60.00 000.00 0.0000
|
|
IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0
|
|
IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0
|
|
IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0
|
|
IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0
|
|
IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0
|
|
IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0
|
|
IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0
|
|
IC H5' O5' C5' C4' 0.0 0.0 59.68 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
!toppar_all27_na_carbocyclic.str
|
|
RESI CPEN 0.00 ! C5H10, cyclopentane, adm jr.
|
|
! with north atom types
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C1 CG3C52 -0.18 ! H51 H52
|
|
ATOM H11 HGA2 0.09 ! \ /
|
|
ATOM H12 HGA2 0.09 ! C5
|
|
GROUP ! H41 / \ H11
|
|
ATOM C2 CG3C52 -0.18 ! \ / \ /
|
|
ATOM H21 HGA2 0.09 ! H42-C4 C1-H12
|
|
ATOM H22 HGA2 0.09 ! | |
|
|
GROUP ! H31-C3------C2-H21
|
|
ATOM C3 CG3C52 -0.18 ! | |
|
|
ATOM H31 HGA2 0.09 ! H32 H22
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG3C52 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG3C52 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C1
|
|
BOND C1 H11 C1 H12 C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C5 H51 C5 H52
|
|
! internal coordinates from parameter file, note initial planar geometry
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C5 C2 *C1 H12 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C4 C1 *C5 H52 0.0000 0.00 240.0 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI CPES 0.00 ! C5H10, cyclopentane, adm jr.
|
|
! with south atom types
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C1 CG3C52 -0.18 ! H51 H52
|
|
ATOM H11 HGA2 0.09 ! \ /
|
|
ATOM H12 HGA2 0.09 ! C5
|
|
GROUP ! H41 / \ H11
|
|
ATOM C2 CG3C52 -0.18 ! \ / \ /
|
|
ATOM H21 HGA2 0.09 ! H42-C4 C1-H12
|
|
ATOM H22 HGA2 0.09 ! | |
|
|
GROUP ! H31-C3------C2-H21
|
|
ATOM C3 CG3C52 -0.18 ! | |
|
|
ATOM H31 HGA2 0.09 ! H32 H22
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG3C52 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG3C52 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C1
|
|
BOND C1 H11 C1 H12 C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C5 H51 C5 H52
|
|
! internal coordinates from parameter file, note initial planar geometry
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C5 C2 *C1 H12 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C4 C1 *C5 H52 0.0000 0.00 240.0 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BPNP -1.00 ! C7H12O4P, North carbocyclic sugar with 3'-OPOCH3
|
|
! used to parameterize epsilon
|
|
!RING 3 C1 C5 C6
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C2 CG3C51 0.01 ! This charge changed from -0.09 to make it
|
|
ATOM H21 HGA1 0.09 ! compatible with -OPOCH3
|
|
ATOM O3' OG303 -0.57
|
|
ATOM P PG1 1.50
|
|
ATOM O1P OG2P1 -0.78
|
|
ATOM O2P OG2P1 -0.78
|
|
ATOM O5' OG303 -0.57
|
|
ATOM C5' CG331 -0.17
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
! H61 H62
|
|
! \ /
|
|
! C6
|
|
GROUP ! / \ H11
|
|
ATOM C4 CG3C52 -0.18 ! / \ /
|
|
ATOM H41 HGA2 0.09 ! H51-C5-----C1 H51'
|
|
ATOM H42 HGA2 0.09 ! | | /
|
|
GROUP ! H41-C4 C2--O3'--P--O5'-C5'-H52'
|
|
ATOM C3 CG3C52 -0.18 ! / \ / \ // \ _ \
|
|
ATOM H31 HGA2 0.09 ! H42 \ / H21 O1P O2P H53'
|
|
ATOM H32 HGA2 0.09 ! C3
|
|
GROUP ! / \
|
|
ATOM C1 CG3RC1 -0.09 ! H31 H32
|
|
ATOM H11 HGA1 0.09
|
|
GROUP
|
|
ATOM C5 CG3RC1 -0.09
|
|
ATOM H51 HGA1 0.09
|
|
GROUP
|
|
ATOM C6 CG3C31 -0.18
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C1 C5 C6 C6 C1 C5 H51
|
|
BOND C2 H21 C4 H42 C3 H31 C3 H32
|
|
BOND C4 H41 C6 H61 C1 H11
|
|
BOND C6 H62 C2 O3' O3' P P O1P
|
|
BOND P O2P P O5' O5' C5' C5' H51'
|
|
BOND C5' H52' C5' H53'
|
|
! internal coordinates from parameter file, note initial planar geometry
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2 C5 *C1 H11 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C1 C3 *C2 O3' 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C1 C4 *C5 H51 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C4 C1 *C5 C6 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C5 *C6 H61 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C5 *C6 H62 0.0000 0.00 240.0 0.00 0.0000
|
|
IC O3' C2 C1 C5 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C2 C1 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C2 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C2 0.0 0.0 60.0 0.0 0.0
|
|
IC O5' P O3' C2 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' O5' P O3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H51' C5' O5' P 0.0 0.0 60.0 0.0 0.0
|
|
IC H52' C5' O5' P 0.0 0.0 -60.0 0.0 0.0
|
|
IC H53' C5' O5' P 0.0 0.0 180.0 0.0 0.0
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BPSP -1.00 ! C7H12O4P, south carbcyclic sugar with 3'-OPOCH3
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C1 CG3RC1 -0.09 ! H31 H32
|
|
ATOM H11 HGA1 0.09 ! \ /
|
|
! C6
|
|
GROUP ! / \
|
|
ATOM C2 CG3C52 -0.18 ! / \
|
|
ATOM H21 HGA2 0.09 ! H51-C5------C1-H11
|
|
ATOM H22 HGA2 0.09 ! | |
|
|
GROUP ! H41-C4 C2-H22
|
|
ATOM C6 CG3C31 -0.18 ! / \ / \
|
|
ATOM H61 HGA2 0.09 ! H42 \ / H21
|
|
ATOM H62 HGA2 0.09 ! C3-H31
|
|
GROUP ! |
|
|
ATOM C4 CG3C52 -0.18 ! O3' H51'
|
|
ATOM H41 HGA2 0.09 ! \ /
|
|
ATOM H42 HGA2 0.09 ! P--O5'-C5'-H52'
|
|
! // \ _ \
|
|
GROUP ! O1P O2P H53'
|
|
ATOM C5 CG3RC1 -0.09
|
|
ATOM H51 HGA1 0.09
|
|
GROUP
|
|
ATOM C3 CG3C51 0.01 ! This charge changed from -0.09 to make it
|
|
ATOM H31 HGA1 0.09 ! compatible with -OPOCH3
|
|
ATOM O3' OG303 -0.57
|
|
ATOM P PG1 1.50
|
|
ATOM O1P OG2P1 -0.78
|
|
ATOM O2P OG2P1 -0.78
|
|
ATOM O5' OG303 -0.57
|
|
ATOM C5' CG331 -0.17
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C1 C5 C6 C6 C1 C4 H42
|
|
BOND C1 H11 C2 H21 C2 H22
|
|
BOND C6 H61 C6 H62 C4 H41
|
|
BOND C5 H51 C3 H31 C3 O3' O3' P
|
|
BOND P O1P P O2P P O5' O5' C5'
|
|
BOND C5' H51' C5' H52' C5' H53'
|
|
! internal coordinates
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 C5 *C1 C6 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 C4 *C3 O3' 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C4 C1 *C5 H52 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C1 C5 *C6 H61 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C5 *C6 H62 0.0000 0.00 240.0 0.00 0.0000
|
|
IC O3' C3 C4 C5 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3 C4 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3 0.0 0.0 60.0 0.0 0.0
|
|
IC O5' P O3' C3 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' O5' P O3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H51' C5' O5' P 0.0 0.0 60.0 0.0 0.0
|
|
IC H52' C5' O5' P 0.0 0.0 -60.0 0.0 0.0
|
|
IC H53' C5' O5' P 0.0 0.0 180.0 0.0 0.0
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI CSAD 0.00 ! C11H13N5, carbocyclic sugar with adenine base, south
|
|
! base attached to C1 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C52 -0.18 ! / \
|
|
ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------*
|
|
ATOM H22S HGA2 0.09 ! | |
|
|
GROUP ! H41S-C4S C2S-H22S
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 0.00
|
|
ATOM C5 CG2RC0 0.28 ! H61 H62
|
|
ATOM N7 NG2R50 -0.71 ! \ /
|
|
ATOM C8 CG2R53 0.34 ! N6
|
|
ATOM H8 HGR52 0.12 ! |
|
|
ATOM N9 NG2R51 -0.05 ! C6
|
|
! // \
|
|
ATOM N1 NG2R62 -0.74 ! N1 C5--N7\\
|
|
ATOM C2 CG2R64 0.50 ! | || C8-H8
|
|
ATOM H2 HGR62 0.13 ! C2 C4--N9/
|
|
ATOM N3 NG2R62 -0.75 ! / \\ / \
|
|
ATOM C4 CG2RC0 0.43 ! H2 N3 \
|
|
ATOM C6 CG2R64 0.46 ! \
|
|
ATOM N6 NG2S3 -0.77 ! \
|
|
ATOM H61 HGP4 0.38 ! \
|
|
ATOM H62 HGP4 0.38 ! *
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C2S H21S C2S H22S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C1S N9
|
|
BOND N9 C4 N9 C8 C4 N3 C2 N1
|
|
BOND C6 N6 N6 H61 N6 H62 C6 C5
|
|
BOND C5 N7 C8 H8 C2 H2
|
|
DOUB N1 C6 C2 N3 C4 C5 N7 C8
|
|
|
|
IMPR C6 C5 N1 N6
|
|
IMPR N6 H62 H61 C6
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S N9 0.0000 108.00 140.0 120.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C3S C2S C1S N9 1.5284 101.97 147.80 120.00 1.4896 !N9 is already defined
|
|
IC C5S C1S N9 C4 1.5251 120.00 -150.0 125.59 1.3783 !chi
|
|
IC C1S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI CSGU 0.00 ! C11H13N5O, carbocyclic sugar with guanine base, south
|
|
! base attached to C1 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C52 -0.18 ! / \
|
|
ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------*
|
|
ATOM H22S HGA2 0.09 ! | |
|
|
GROUP ! H41S-C4S C2S-H22S
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 0.00
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.02 ! O6
|
|
ATOM C4 CG2RC0 0.26 ! ||
|
|
ATOM N3 NG2R62 -0.74 ! C6
|
|
ATOM C2 CG2R64 0.75 ! / \
|
|
ATOM N1 NG2R61 -0.34 ! H1-N1 C5--N7\\
|
|
ATOM H1 HGP1 0.26 ! | || C8-H8
|
|
ATOM N2 NG2S3 -0.68 ! C2 C4--N9/
|
|
ATOM H21 HGP4 0.32 ! / \\ / \
|
|
ATOM H22 HGP4 0.35 ! H21-N2 N3 \
|
|
ATOM C6 CG2R63 0.54 ! | \
|
|
ATOM O6 OG2D4 -0.51 ! H22 \
|
|
ATOM C5 CG2RC0 0.00 ! *
|
|
ATOM N7 NG2R50 -0.60
|
|
ATOM C8 CG2R53 0.25
|
|
ATOM H8 HGR52 0.16
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C2S H21S C2S H22S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C1S N9
|
|
BOND N9 C4 N9 C8 C4 N3 C8 H8
|
|
BOND C4 C5 N3 C2 C2 N2 C2 N1 N2 H21
|
|
BOND N2 H22 N1 H1 N1 C6 C6 O6 C6 C5
|
|
BOND C5 N7 N7 C8
|
|
|
|
IMPR C2 N1 N3 N2
|
|
IMPR N2 H22 H21 C2
|
|
IMPR C6 C5 N1 O6
|
|
|
|
DONO H21 N2
|
|
DONO H22 N2
|
|
DONO H1 N1
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
ACCE N7
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S N9 0.0000 108.00 140.0 120.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C3S C2S C1S N9 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined
|
|
IC C5S C1S N9 C4 1.5251 120.00 -150.0 125.59 1.3783 !chi
|
|
IC C1S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367
|
|
IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304
|
|
IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377
|
|
IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355
|
|
IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327
|
|
IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375
|
|
IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341
|
|
IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01
|
|
IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01
|
|
IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393
|
|
IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03
|
|
IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI CSTH 0.00 ! C11H14N2O2, carbocyclic sugar with thymine base, south
|
|
! base attached to C1 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
! charges adjusted to be consistent wth CGenFF
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C52 -0.18 ! / \
|
|
ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------*
|
|
ATOM H22S HGA2 0.09 ! | |
|
|
GROUP ! H41S-C4S C2S-H22S
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 0.00
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34 ! H51 O4
|
|
ATOM C6 CG2R62 0.17 ! | ||
|
|
ATOM H6 HGR62 0.17 ! H52-C5M C4 H3
|
|
ATOM C2 CG2R63 0.51 ! | \ / \ /
|
|
ATOM O2 OG2D4 -0.41 ! H53 C5 N3
|
|
ATOM N3 NG2R61 -0.46 ! || |
|
|
ATOM H3 HGP1 0.36 ! H6-C6 C2
|
|
ATOM C4 CG2R63 0.50 ! \ / \\
|
|
ATOM O4 OG2D4 -0.45 ! N1 O2
|
|
ATOM C5 CG2R62 -0.15 ! \
|
|
ATOM C5M CG331 -0.17 ! \
|
|
ATOM H51 HGA3 0.09 ! \
|
|
ATOM H52 HGA3 0.09 ! *
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C2S H21S C2S H22S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C1S N1
|
|
BOND N1 C2 N1 C6 C2 O2 C4 C5
|
|
BOND C2 N3 N3 H3 N3 C4 C4 O4
|
|
BOND C5 C5M C5 C6 C6 H6 C5M H51
|
|
BOND C5M H52 C5M H53
|
|
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S N1 0.0000 108.00 140.0 120.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C3S C2S C1S N1 1.5284 101.97 147.80 120.00 1.4896 !N9 is already defined
|
|
IC C5S C1S N1 C2 0.0000 120.00 -130.0 125.59 1.3783 !chi
|
|
IC C1S C2 *N1 C6 0.0000 0.0 -180.00 0.0 0.0
|
|
IC C2 N1 C6 C5 0.0000 0.0 -0.02 0.0 0.0
|
|
IC C6 N1 C2 N3 0.0000 0.0 0.06 0.0 0.0
|
|
IC N1 N3 *C2 O2 0.0000 0.0 -179.95 0.0 0.0
|
|
IC N1 C2 N3 C4 0.0000 0.0 -0.07 0.0 0.0
|
|
IC C5 N3 *C4 O4 0.0000 0.0 179.98 0.0 0.0
|
|
IC C2 C4 *N3 H3 0.0000 0.0 180.00 0.0 0.0
|
|
IC C4 C6 *C5 C5M 0.0000 0.0 -179.94 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C6 C5 C5M H51 0.0 0.0 90.0 0.0 0.0
|
|
IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0
|
|
IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI CSCY 0.00 ! C10H13N3O, carbocyclic sugar with cytosine base, south
|
|
! base attached to C1 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C52 -0.18 ! / \
|
|
ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------*
|
|
ATOM H22S HGA2 0.09 ! | |
|
|
GROUP ! H41S-C4S C2S-H22S
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 0.00 ! H42 H41
|
|
GROUP ! \ /
|
|
ATOM N1 NG2R61 -0.13 ! N4
|
|
ATOM C6 CG2R62 0.05 ! |
|
|
ATOM H6 HGR62 0.17 ! C4
|
|
ATOM C2 CG2R63 0.52 ! / \\
|
|
ATOM O2 OG2D4 -0.49 ! H5-C5 N3
|
|
ATOM N3 NG2R62 -0.66 ! || |
|
|
ATOM C4 CG2R64 0.65 ! H6-C6 C2
|
|
ATOM N4 NG2S3 -0.75 ! \ / \\
|
|
ATOM H41 HGP4 0.37 ! N1 O2
|
|
ATOM H42 HGP4 0.33 ! \
|
|
ATOM C5 CG2R62 -0.13 ! \
|
|
ATOM H5 HGR62 0.07 ! *
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C2S H21S C2S H22S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C1S N1
|
|
BOND N1 C2 N1 C6 C2 O2
|
|
BOND C2 N3 N3 C4 C4 N4 N4 H41 N4 H42
|
|
BOND C4 C5 C5 C6 C5 H5 C6 H6
|
|
|
|
IMPR C4 C5 N3 N4
|
|
IMPR C2 N1 N3 O2
|
|
IMPR N4 H42 H41 C4
|
|
|
|
DONO H42 N4
|
|
DONO H41 N4
|
|
ACCE O2 C2
|
|
ACCE N3
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S N1 0.0000 108.00 140.0 120.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C3S C2S C1S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined
|
|
IC C5S C1S N1 C2 0.0000 120.00 -130.0 125.59 1.3783 !chi
|
|
IC C1S C2 *N1 C6 0.0000 0.00 -180.00 0.00 0.0000
|
|
IC C2 N1 C6 C5 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C6 N1 C2 N3 0.0000 0.00 0.0 0.00 0.0000
|
|
IC N1 N3 *C2 O2 0.0000 0.00 180.0 0.00 0.0000
|
|
IC N1 C2 N3 C4 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5 N3 *C4 N4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C4 N4 H41 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H41 C4 *N4 H42 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI CNAD 0.00 ! C11H13N5, carbocyclic sugar with adenine base, north
|
|
! base attached to C2 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C51 -0.09 ! / \
|
|
ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S
|
|
! | |
|
|
GROUP ! H41S-C4S C2S---------*
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 -0.09
|
|
ATOM H11S HGA1 0.09
|
|
GROUP
|
|
ATOM C5 CG2RC0 0.28 ! H61 H62
|
|
ATOM N7 NG2R50 -0.71 ! \ /
|
|
ATOM C8 CG2R53 0.34 ! N6
|
|
ATOM H8 HGR52 0.12 ! |
|
|
ATOM N9 NG2R51 -0.05 ! C6
|
|
! // \
|
|
ATOM N1 NG2R62 -0.74 ! N1 C5--N7\\
|
|
ATOM C2 CG2R64 0.50 ! | || C8-H8
|
|
ATOM H2 HGR62 0.13 ! C2 C4--N9/
|
|
ATOM N3 NG2R62 -0.75 ! / \\ / \
|
|
ATOM C4 CG2RC0 0.43 ! H2 N3 \
|
|
ATOM C6 CG2R64 0.46 ! \
|
|
ATOM N6 NG2S3 -0.77 ! \
|
|
ATOM H61 HGP4 0.38 ! \
|
|
ATOM H62 HGP4 0.38 ! *
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C1S H11S C2S H21S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C2S N9
|
|
BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6
|
|
BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2
|
|
DOUB N1 C6 C2 N3 C4 C5 N7 C8
|
|
|
|
IMPR C6 C5 N1 N6
|
|
IMPR N6 H62 H61 C6
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S N9 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C4S C3S C2S N9 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined
|
|
IC C1S C2S N9 C4 1.5251 113.71 -120.0 125.59 1.3783 !chi
|
|
IC C2S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI CNGU 0.00 ! C11H13N5O, carbocyclic sugar with guanine base, north
|
|
! base attached to C2 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C51 -0.09 ! / \
|
|
ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S
|
|
! | |
|
|
GROUP ! H41S-C4S C2S---------*
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 -0.09
|
|
ATOM H11S HGA1 0.09
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.02 ! O6
|
|
ATOM C4 CG2RC0 0.26 ! ||
|
|
ATOM N3 NG2R62 -0.74 ! C6
|
|
ATOM C2 CG2R64 0.75 ! / \
|
|
ATOM N1 NG2R61 -0.34 ! H1-N1 C5--N7\\
|
|
ATOM H1 HGP1 0.26 ! | || C8-H8
|
|
ATOM N2 NG2S3 -0.68 ! C2 C4--N9/
|
|
ATOM H21 HGP4 0.32 ! / \\ / \
|
|
ATOM H22 HGP4 0.35 ! H21-N2 N3 \
|
|
ATOM C6 CG2R63 0.54 ! | \
|
|
ATOM O6 OG2D4 -0.51 ! H22 \
|
|
ATOM C5 CG2RC0 0.00 ! *
|
|
ATOM N7 NG2R50 -0.60
|
|
ATOM C8 CG2R53 0.25
|
|
ATOM H8 HGR52 0.16
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C1S H11S C2S H21S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C2S N9
|
|
BOND N9 C4 N9 C8 C4 N3 C8 H8
|
|
BOND C4 C5 N3 C2 C2 N2 C2 N1 N2 H21
|
|
BOND N2 H22 N1 H1 N1 C6 C6 O6 C6 C5
|
|
BOND C5 N7 N7 C8
|
|
|
|
IMPR C2 N1 N3 N2
|
|
IMPR N2 H22 H21 C2
|
|
IMPR C6 C5 N1 O6
|
|
|
|
DONO H21 N2
|
|
DONO H22 N2
|
|
DONO H1 N1
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
ACCE N7
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S N9 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C4S C3S C2S N9 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined
|
|
IC C1S C2S N9 C4 1.5251 113.71 -120.00 125.59 1.3783 !chi
|
|
IC C2S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367
|
|
IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304
|
|
IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377
|
|
IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355
|
|
IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327
|
|
IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375
|
|
IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341
|
|
IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01
|
|
IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01
|
|
IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393
|
|
IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03
|
|
IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI CNTH 0.00 ! C11H14N2O2, carbocyclic sugar with thymine base, north
|
|
! base attached to C2 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
! charges adjusted to p
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C51 -0.09 ! / \
|
|
ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S
|
|
! | |
|
|
GROUP ! H41S-C4S C2S---------*
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 -0.09
|
|
ATOM H11S HGA1 0.09
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34 ! H51 O4
|
|
ATOM C6 CG2R62 0.17 ! | ||
|
|
ATOM H6 HGR62 0.17 ! H52-C5M C4 H3
|
|
ATOM C2 CG2R63 0.51 ! | \ / \ /
|
|
ATOM O2 OG2D4 -0.41 ! H53 C5 N3
|
|
ATOM N3 NG2R61 -0.46 ! || |
|
|
ATOM H3 HGP1 0.36 ! H6-C6 C2
|
|
ATOM C4 CG2R63 0.50 ! \ / \\
|
|
ATOM O4 OG2D4 -0.45 ! N1 O2
|
|
ATOM C5 CG2R62 -0.15 ! \
|
|
ATOM C5M CG331 -0.17 ! \
|
|
ATOM H51 HGA3 0.09 ! \
|
|
ATOM H52 HGA3 0.09 ! *
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C1S H11S C2S H21S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C2S N1
|
|
BOND N1 C2 N1 C6 C2 O2 C4 C5
|
|
BOND C2 N3 N3 H3 N3 C4 C4 O4
|
|
BOND C5 C5M C5 C6 C6 H6 C5M H51
|
|
BOND C5M H52 C5M H53
|
|
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined
|
|
IC C1S C2S N1 C2 0.0 0.0 -160.0 0.0 0.0 !chi
|
|
IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0
|
|
IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0
|
|
IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0
|
|
IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0
|
|
IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0
|
|
IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0
|
|
IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0
|
|
IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0
|
|
IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0
|
|
IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI CNT1 0.00 ! C11H14N2O2, carbocyclic sugar with thymine base, north
|
|
! base attached to C2 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C51 -0.09 ! / \
|
|
ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S
|
|
! | |
|
|
GROUP ! H41S-C4S C2S---------*
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 -0.09
|
|
ATOM H11S HGA1 0.09
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34 ! H51 O4
|
|
ATOM C6 CG2R62 0.17 ! | ||
|
|
ATOM H6 HGR62 0.17 ! H52-C5M C4 H3
|
|
ATOM C2 CG2R63 0.51 ! | \ / \ /
|
|
ATOM O2 OG2D4 -0.41 ! H53 C5 N3
|
|
ATOM N3 NG2R61 -0.46 ! || |
|
|
ATOM H3 HGP1 0.36 ! H6-C6 C2
|
|
ATOM C4 CG2R63 0.50 ! \ / \\
|
|
ATOM O4 OG2D4 -0.45 ! N1 O2
|
|
ATOM C5 CG2R62 -0.15 ! \
|
|
ATOM C5M CG331 -0.17 ! \
|
|
ATOM H51 HGA3 0.09 ! \
|
|
ATOM H52 HGA3 0.09 ! *
|
|
ATOM H53 HGA3 0.09
|
|
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C1S H11S C2S H21S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C2S N1
|
|
BOND N1 C2 N1 C6 C2 O2 C4 C5
|
|
BOND C2 N3 N3 H3 N3 C4 C4 O4
|
|
BOND C5 C5M C5 C6 C6 H6 C5M H51
|
|
BOND C5M H52 C5M H53
|
|
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined
|
|
IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi
|
|
IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0
|
|
IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0
|
|
IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0
|
|
IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0
|
|
IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0
|
|
IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0
|
|
IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0
|
|
IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0
|
|
IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0
|
|
IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI CNT2 0.00 ! C11H14N2O2, carbocyclic sugar with thymine base, north
|
|
! base attached to C2 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C51 -0.09 ! / \
|
|
ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S
|
|
! | |
|
|
GROUP ! H41S-C4S C2S---------*
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 -0.09
|
|
ATOM H11S HGA1 0.09
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34 ! H51 O4
|
|
ATOM C6 CG2R62 0.17 ! | ||
|
|
ATOM H6 HGR62 0.17 ! H52-C5M C4 H3
|
|
ATOM C2 CG2R63 0.51 ! | \ / \ /
|
|
ATOM O2 OG2D4 -0.41 ! H53 C5 N3
|
|
ATOM N3 NG2R61 -0.46 ! || |
|
|
ATOM H3 HGP1 0.36 ! H6-C6 C2
|
|
ATOM C4 CG2R63 0.50 ! \ / \\
|
|
ATOM O4 OG2D4 -0.45 ! N1 O2
|
|
ATOM C5 CG2R62 -0.15 ! \
|
|
ATOM C5M CG331 -0.17 ! \
|
|
ATOM H51 HGA3 0.09 ! \
|
|
ATOM H52 HGA3 0.09 ! *
|
|
ATOM H53 HGA3 0.09
|
|
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C1S H11S C2S H21S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C2S N1
|
|
BOND N1 C2 N1 C6 C2 O2 C4 C5
|
|
BOND C2 N3 N3 H3 N3 C4 C4 O4
|
|
BOND C5 C5M C5 C6 C6 H6 C5M H51
|
|
BOND C5M H52 C5M H53
|
|
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined
|
|
IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi
|
|
IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0
|
|
IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0
|
|
IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0
|
|
IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0
|
|
IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0
|
|
IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0
|
|
IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0
|
|
IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0
|
|
IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0
|
|
IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI CNT3 0.00 ! C11H14N2O2, carbocyclic sugar with thymine base, north
|
|
! base attached to C2 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C51 -0.09 ! / \
|
|
ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S
|
|
! | |
|
|
GROUP ! H41S-C4S C2S---------*
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 -0.09
|
|
ATOM H11S HGA1 0.09
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34 ! H51 O4
|
|
ATOM C6 CG2R62 0.17 ! | ||
|
|
ATOM H6 HGR62 0.17 ! H52-C5M C4 H3
|
|
ATOM C2 CG2R63 0.51 ! | \ / \ /
|
|
ATOM O2 OG2D4 -0.41 ! H53 C5 N3
|
|
ATOM N3 NG2R61 -0.46 ! || |
|
|
ATOM H3 HGP1 0.36 ! H6-C6 C2
|
|
ATOM C4 CG2R63 0.50 ! \ / \\
|
|
ATOM O4 OG2D4 -0.45 ! N1 O2
|
|
ATOM C5 CG2R62 -0.15 ! \
|
|
ATOM C5M CG331 -0.17 ! \
|
|
ATOM H51 HGA3 0.09 ! \
|
|
ATOM H52 HGA3 0.09 ! *
|
|
ATOM H53 HGA3 0.09
|
|
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C1S H11S C2S H21S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C2S N1
|
|
BOND N1 C2 N1 C6 C2 O2 C4 C5
|
|
BOND C2 N3 N3 H3 N3 C4 C4 O4
|
|
BOND C5 C5M C5 C6 C6 H6 C5M H51
|
|
BOND C5M H52 C5M H53
|
|
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined
|
|
IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi
|
|
IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0
|
|
IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0
|
|
IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0
|
|
IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0
|
|
IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0
|
|
IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0
|
|
IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0
|
|
IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0
|
|
IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0
|
|
IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
|
|
RESI CNCY 0.00 ! C10H13N3O, carbocyclic sugar with cytosine base, north
|
|
! base attached to C2 of carbocyclic sugar
|
|
! used to parameterize chi
|
|
|
|
! the atom types used correspond to those used in the NA
|
|
! ribose/deoxyribose moieties
|
|
|
|
GROUP
|
|
ATOM C4S CG3C52 -0.18 ! H61S H62S
|
|
ATOM H41S HGA2 0.09 ! \ /
|
|
ATOM H42S HGA2 0.09 ! C6S
|
|
GROUP ! / \
|
|
ATOM C2S CG3C51 -0.09 ! / \
|
|
ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S
|
|
! | |
|
|
GROUP ! H41S-C4S C2S---------*
|
|
ATOM C3S CG3C52 -0.18 ! / \ / \
|
|
ATOM H31S HGA2 0.09 ! H42S \ / H21S
|
|
ATOM H32S HGA2 0.09 ! C3S
|
|
! / \
|
|
GROUP ! H31S H32S
|
|
ATOM C5S CG3RC1 -0.09
|
|
ATOM H51S HGA1 0.09
|
|
GROUP
|
|
ATOM C6S CG3C31 -0.18
|
|
ATOM H61S HGA2 0.09
|
|
ATOM H62S HGA2 0.09
|
|
GROUP
|
|
ATOM C1S CG3RC1 -0.09
|
|
ATOM H11S HGA1 0.09 ! H42 H41
|
|
GROUP ! \ /
|
|
ATOM N1 NG2R61 -0.13 ! N4
|
|
ATOM C6 CG2R62 0.05 ! |
|
|
ATOM H6 HGR62 0.17 ! C4
|
|
ATOM C2 CG2R63 0.52 ! / \\
|
|
ATOM O2 OG2D4 -0.49 ! H5-C5 N3
|
|
ATOM N3 NG2R62 -0.66 ! || |
|
|
ATOM C4 CG2R64 0.65 ! H6-C6 C2
|
|
ATOM N4 NG2S3 -0.75 ! \ / \\
|
|
ATOM H41 HGP4 0.37 ! N1 O2
|
|
ATOM H42 HGP4 0.33 ! \
|
|
ATOM C5 CG2R62 -0.13 ! \
|
|
ATOM H5 HGR62 0.07 ! *
|
|
|
|
BOND C1S C2S C2S C3S C3S C4S C4S C5S
|
|
BOND C5S C1S C5S C6S C6S C1S
|
|
BOND C1S H11S C2S H21S C3S H31S C3S H32S
|
|
BOND C4S H41S C4S H42S C5S H51S C6S H61S
|
|
BOND C6S H62S C2S N1
|
|
BOND N1 C2 N1 C6 C2 O2
|
|
BOND C2 N3 N3 C4 C4 N4 N4 H41 N4 H42
|
|
BOND C4 C5 C5 C6 C5 H5 C6 H6
|
|
|
|
IMPR C4 C5 N3 N4
|
|
IMPR C2 N1 N3 O2
|
|
IMPR N4 H42 H41 C4
|
|
|
|
DONO H42 N4
|
|
DONO H41 N4
|
|
ACCE O2 C2
|
|
ACCE N3
|
|
|
|
! internal coordinates
|
|
IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000
|
|
IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000
|
|
!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined
|
|
IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi
|
|
IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0
|
|
IC C2 N1 C6 C5 0.0 0.0 0.0 0.0 0.0
|
|
IC C6 N1 C2 N3 0.0 0.0 0.0 0.0 0.0
|
|
IC N1 N3 *C2 O2 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 C2 N3 C4 0.0 0.0 0.0 0.0 0.0
|
|
IC C5 N3 *C4 N4 0.0 0.0 180.00 0.0 0.0
|
|
IC N3 C4 N4 H41 0.0 0.0 0.00 0.0 0.0
|
|
IC H41 C4 *N4 H42 0.0 0.0 180.00 0.0 0.0
|
|
IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI B5NP -1.00 ! C8H14O5P, carbocyclic sugar with 5' OPOCH3
|
|
! north conformation
|
|
! used to parameterize gamma
|
|
GROUP ! Note : C1 charge changed from -0.09 to 0.00 to
|
|
ATOM C5' CG321 -0.08 ! accomodate the CH2-OPOCH3
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG303 -0.57
|
|
ATOM P PG1 1.50
|
|
ATOM O1P OG2P1 -0.78
|
|
ATOM O2P OG2P1 -0.78
|
|
ATOM O3' OG303 -0.57
|
|
ATOM C3' CG331 -0.17
|
|
ATOM H31' HGA3 0.09 ! H31'
|
|
ATOM H32' HGA3 0.09 ! H61 H62 /
|
|
ATOM H33' HGA3 0.09 ! \ / H51' O1P C3'-H32'
|
|
! C6 | | / \
|
|
GROUP ! / \ C5'-O5'-P-O3' H33'
|
|
ATOM C4 CG3C52 -0.18 ! / \ / \ |
|
|
ATOM H41 HGA2 0.09 ! H51-C5-----C1 H52' O2P
|
|
ATOM H42 HGA2 0.09 ! | |
|
|
GROUP ! H41-C4 C2--H21
|
|
ATOM C3 CG3C52 -0.18 ! / \ / \
|
|
ATOM H31 HGA2 0.09 ! H42 \ / O3T-H3T
|
|
ATOM H32 HGA2 0.09 ! C3
|
|
GROUP ! / \
|
|
ATOM C1 CG3RC1 0.00 ! H31 H32
|
|
GROUP
|
|
ATOM C2 CG3C51 0.14 ! changed from -0.18 to accomodate O3'-H
|
|
ATOM H21 HGA1 0.09
|
|
ATOM O3T OG311 -0.65
|
|
ATOM H3T HGP1 0.42
|
|
GROUP
|
|
ATOM C5 CG3RC1 -0.09
|
|
ATOM H51 HGA1 0.09
|
|
GROUP
|
|
ATOM C6 CG3C31 -0.18
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C1 C5 C6 C6 C1 C5 H51
|
|
BOND C2 H21 C4 H42 C3 H31 C3 H32
|
|
BOND C4 H41 C6 H61 C1 C5' C2 O3T
|
|
BOND C6 H62 C5' O5' O5' P P O1P
|
|
BOND P O2P P O3' O3' C3' C3' H31'
|
|
BOND C3' H32' C3' H33' C5' H51' C5' H52'
|
|
BOND O3T H3T
|
|
|
|
! internal coordinates from parameter file, note initial planar geometry
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5 C2 *C1 C5' 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C1 O5' *C5' H51' 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 O5' *C5' H52' 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3 C5 *C2 H21 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3 C5 *C2 O3T 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C1 C2 O3T H3T 0.0000 0.00 -60.0 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C1 C4 *C5 H51 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C4 C1 *C5 C6 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C5 *C6 H61 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C5 *C6 H62 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5' C1 C2 O3T 0.0000 0.00 70.0 0.00 0.0000
|
|
IC O5' C5' C1 C2 0.0000 0.00 50.0 0.00 0.0000
|
|
IC P O5' C5' C1 0.0 0.0 -105.0 0.0 0.0
|
|
IC C5' O5' P O3' 0.0 0.0 140.0 0.0 0.0
|
|
IC O5' O3' *P O1P 0.0 0.0 120.0 0.0 0.0
|
|
IC O5' O3' *P O2P 0.0 0.0 240.0 0.0 0.0
|
|
IC O5' P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H31' C3' O3' P 0.0 0.0 60.0 0.0 0.0
|
|
IC H32' C3' O3' P 0.0 0.0 -60.0 0.0 0.0
|
|
IC H33' C3' O3' P 0.0 0.0 180.0 0.0 0.0
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI B5SP -1.00 ! C8H14O5P, south carbcyclic sugar with C5'-OPOCH3
|
|
|
|
GROUP
|
|
ATOM C1 CG3RC1 -0.09
|
|
ATOM H11 HGA1 0.09 ! H61 H62
|
|
GROUP ! \ /
|
|
ATOM C3 CG3C51 0.14 ! C6
|
|
ATOM H31 HGA1 0.09 ! / \
|
|
ATOM O3T OG311 -0.65 ! H51-C5------C1-H11 H51' O1P H31'
|
|
ATOM H3T HGP1 0.42 ! | | / | /
|
|
GROUP ! H41-C4 C2-----C5'-O5'-P-O3'-C3'-H32'
|
|
ATOM C6 CG3C31 -0.18 ! / \ / \ \ | \
|
|
ATOM H61 HGA2 0.09 ! H42 \ / H21 H52' O2P H33'
|
|
ATOM H62 HGA2 0.09 ! C3-H31
|
|
GROUP ! |
|
|
ATOM C4 CG3C52 -0.18 ! O3T
|
|
ATOM H41 HGA2 0.09 ! \
|
|
ATOM H42 HGA2 0.09 ! H3T
|
|
GROUP
|
|
ATOM C5 CG3RC1 -0.09
|
|
ATOM H51 HGA1 0.09
|
|
GROUP
|
|
ATOM C2 CG3C51 -0.09 ! This charge changed from -0.18 to make it
|
|
ATOM H21 HGA1 0.09 ! compatible with C5'-OPOCH3
|
|
ATOM C5' CG321 -0.08
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG303 -0.57
|
|
ATOM P PG1 1.50
|
|
ATOM O1P OG2P1 -0.78
|
|
ATOM O2P OG2P1 -0.78
|
|
ATOM O3' OG303 -0.57
|
|
ATOM C3' CG331 -0.17
|
|
ATOM H31' HGA3 0.09
|
|
ATOM H32' HGA3 0.09
|
|
ATOM H33' HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C1 C5 C6 C6 C1 C2 C5'
|
|
BOND C4 H41 C4 H42 C5' H51' C1 H11
|
|
BOND C5' H52' C6 H61 C6 H62 C2 H21
|
|
BOND C5 H51 C3 H31 C3 O3T C5' O5'
|
|
BOND O5' P O3T H3T
|
|
BOND P O1P P O2P P O3' O3' C3'
|
|
BOND C3' H31' C3' H32' C3' H33'
|
|
|
|
! internal coordinates
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C4 C5 C1 C6 1.5000 60.00 120.0 60.00 1.5000
|
|
IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C4 C3 O3T H3T 0.0000 0.00 270.0 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2 C4 *C3 O3T 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3 C1 *C2 C5' 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 O5' *C5' H51' 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 O5' *C5' H52' 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C5 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C4 *C5 C6 1.5000 0.00 120.0 60.00 1.5000
|
|
IC C1 C5 *C6 H61 0.0000 60.00 120.0 0.00 0.0000
|
|
IC C1 C5 *C6 H62 0.0000 60.00 240.0 0.00 0.0000
|
|
IC C5' C2 C3 O3T 0.0000 0.00 150.0 0.00 0.0000
|
|
IC O5' C5' C2 C3 0.0000 0.00 60.0 0.00 0.0000
|
|
IC P O5' C5' C2 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O5' C5' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O5' C5' 0.0 0.0 60.0 0.0 0.0
|
|
IC C5' O5' P O3' 0.0 0.0 180.0 0.0 0.0
|
|
IC O5' P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H31' C3' O3' P 0.0 0.0 60.0 0.0 0.0
|
|
IC H32' C3' O3' P 0.0 0.0 -60.0 0.0 0.0
|
|
IC H33' C3' O3' P 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
!toppar_all27_na_model.str
|
|
|
|
RESI DMEP -1.00 ! C2H6O4P, Dimethylphosphate
|
|
GROUP
|
|
ATOM P1 PG1 1.50 ! H11
|
|
ATOM O3 OG2P1 -0.78 ! |
|
|
ATOM O4 OG2P1 -0.78 ! H13- C1-H12
|
|
ATOM O1 OG303 -0.57 ! \
|
|
ATOM O2 OG303 -0.57 ! O3 O1
|
|
ATOM C1 CG331 -0.17 ! \\ /
|
|
ATOM H11 HGA3 0.09 ! (-) P1
|
|
ATOM H12 HGA3 0.09 ! // \
|
|
ATOM H13 HGA3 0.09 ! O4 O2
|
|
ATOM C2 CG331 -0.17 ! /
|
|
ATOM H21 HGA3 0.09 ! H23-C2-H22
|
|
ATOM H22 HGA3 0.09 ! |
|
|
ATOM H23 HGA3 0.09 ! H21
|
|
|
|
BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 O2 C2
|
|
BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23
|
|
! IC FOR THE g,g conformation (3-21G* opt. structure)
|
|
IC O3 P1 O1 C1 1.4723 107.31 000.0 117.79 1.4356
|
|
IC O4 P1 O2 C2 1.4722 000.0 000.0 117.79 1.4357
|
|
IC O1 P1 O2 C2 1.6343 000.0 73.8 117.79 1.4357
|
|
IC O2 P1 O1 C1 1.6344 000.0 73.7 117.79 1.4356
|
|
IC H11 C1 O1 P1 1.0827 107.8 174.8 117.79 1.6343
|
|
IC H12 C1 O1 P1 1.0800 110.4 54.1 117.79 1.6343
|
|
IC H13 C1 O1 P1 1.0848 110.7 294.3 117.79 1.6343
|
|
IC H21 C2 O2 P1 1.0827 107.9 174.7 117.79 1.6344
|
|
IC H22 C2 O2 P1 1.0800 110.4 54.1 117.79 1.6344
|
|
IC H23 C2 O2 P1 1.0848 110.7 294.2 117.79 1.6344
|
|
|
|
RESI MP_0 0.00 ! CH5O4P, Methylphosphate, neutral
|
|
GROUP
|
|
! atom order for molvib
|
|
ATOM C1 CG331 -0.17
|
|
ATOM O1 OG303 -0.56 ! H11
|
|
ATOM P1 PG0 1.50 ! |
|
|
ATOM O2 OG311 -0.62 ! H13--C1--H12
|
|
ATOM O3 OG311 -0.62 ! |
|
|
ATOM O4 OG2P1 -0.64 ! O1
|
|
ATOM H11 HGA3 0.09 ! |
|
|
ATOM H12 HGA3 0.09 ! O4==P1--O3
|
|
ATOM H13 HGA3 0.09 ! | \
|
|
ATOM H2 HGP1 0.42 ! O2 H3
|
|
ATOM H3 HGP1 0.42 ! \
|
|
! H2
|
|
|
|
BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1
|
|
BOND C1 H11 C1 H12 C1 H13 O2 H2 O3 H3
|
|
|
|
IC H11 C1 O1 P1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 O1 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 O1 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O2 O1 *P1 O3 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O2 O1 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 P1 O2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 P1 O3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI MP_1 -1.00 ! CH4O4P, Methylphosphate, anionic
|
|
GROUP
|
|
ATOM C1 CG331 -0.170 ! H11
|
|
ATOM O1 OG303 -0.620 ! |
|
|
ATOM P1 PG1 1.500 ! H13--C1--H12
|
|
ATOM O2 OG311 -0.670 ! |
|
|
ATOM O3 OG2P1 -0.820 ! O1
|
|
ATOM O4 OG2P1 -0.820 ! |
|
|
ATOM H11 HGA3 0.090 ! O4==P1==O3 (-)
|
|
ATOM H12 HGA3 0.090 ! |
|
|
ATOM H13 HGA3 0.090 ! O2
|
|
ATOM H2 HGP1 0.330 ! \
|
|
! H2
|
|
|
|
BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1
|
|
BOND C1 H11 C1 H12 C1 H13 O2 H2
|
|
IC P1 O1 C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 H11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 O2 *P1 O3 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 O2 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 P1 O2 H2 0.0000 0.00 90.00 0.00 0.0000 ! asymm
|
|
|
|
RESI MP_2 -2.00 ! CH3O4P, Methylphosphate, dianionic
|
|
GROUP
|
|
ATOM P1 PG2 1.100
|
|
ATOM O1 OG303 -0.400 ! H11
|
|
ATOM O2 OG2P1 -0.900 ! |
|
|
ATOM O3 OG2P1 -0.900 ! H13--C1--H12
|
|
ATOM O4 OG2P1 -0.900 ! |
|
|
GROUP ! O1
|
|
ATOM C1 CG331 -0.270 ! |
|
|
ATOM H11 HGA3 0.090 ! (-) O4==P1==O3 (-)
|
|
ATOM H12 HGA3 0.090 ! ||
|
|
ATOM H13 HGA3 0.090 ! O2
|
|
|
|
BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
IC P1 O1 C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 H11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 O2 *P1 O3 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 O2 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
! below are residues and patches added for the 97/98 optimization
|
|
! and extension of the na all-atom parameters
|
|
|
|
RESI THF 0.00 ! C4H8O, tetrahydrofuran, for MOLVIB
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H41' O4' H11'
|
|
ATOM C4' CG3C52 0.02 ! \ / \ /
|
|
ATOM C3' CG3C52 -0.18 ! H42'--C4' C1'--H12'
|
|
ATOM C2' CG3C52 -0.18 ! | |
|
|
ATOM C1' CG3C52 0.02 ! H31'--C3'--C2'--H21'
|
|
ATOM H11' HGA2 0.09 ! / \
|
|
ATOM H12' HGA2 0.09 ! H32' H22'
|
|
ATOM H21' HGA2 0.09
|
|
ATOM H22' HGA2 0.09
|
|
ATOM H31' HGA2 0.09
|
|
ATOM H32' HGA2 0.09
|
|
ATOM H41' HGA2 0.09
|
|
ATOM H42' HGA2 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4'
|
|
BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32'
|
|
BOND C4' H41' C4' H42'
|
|
|
|
IC C1' O4' C4' C3' 0.0000 0.00 45.00 0.00 0.0000
|
|
IC C3' O4' *C4' H41' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4' O4' C1' C2' 0.0000 0.00 -45.00 0.00 0.0000
|
|
IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2' C4' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2' C4' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI THFM 0.00 ! C5H10O, Methyl-tetrahydrofuran
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM C3' CG3C52 -0.18 ! H52' H53'
|
|
ATOM C4' CG3C51 0.11 ! \ /
|
|
ATOM H11' HGA2 0.09 ! H51'-C5' O4' H11'
|
|
ATOM H12' HGA2 0.09 ! \ / \ /
|
|
ATOM H21' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM H22' HGA2 0.09 ! | |
|
|
ATOM H31' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
ATOM H32' HGA2 0.09 ! / \
|
|
ATOM H42' HGA1 0.09 ! H32' H22'
|
|
GROUP
|
|
ATOM C5' CG331 -0.27
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32'
|
|
BOND C4' H42' C5' H51' C5' H52' C5' H53'
|
|
|
|
IC C4' O4' C1' C2' 0.0000 0.00 45.00 0.00 0.0000
|
|
IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O4' C1' C2' C3' 0.0000 0.00 -25.00 0.00 0.0000
|
|
IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4' C2' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4' C2' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3' O4' *C4' C5' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O4' C4' C5' H51' 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H51' C4' *C5' H52' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H51' C4' *C5' H53' 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI THFO 0.00 ! C4H8O2, 3'-hydroxyl-tetrahydrofuran
|
|
! Atom types for aliphatic hydrogens based on nucleotide
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM C4' CG3C52 0.02 ! H41' O4' H11'
|
|
ATOM H11' HGA2 0.09 ! \ / \ /
|
|
ATOM H12' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA2 0.09 ! | |
|
|
ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
ATOM H41' HGA2 0.09 ! / \
|
|
ATOM H42' HGA2 0.09 ! O3' H22'
|
|
GROUP ! |
|
|
ATOM C3' CG3C51 0.14 ! H32'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41'
|
|
BOND C4' H42' O3' H32'
|
|
!Nicolas: the following IC are for thf-oh as optimized via ab initio calculations
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC H32' O3' C3' C4' 0.9492 108.72 44.80 110.98 1.5211
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI THFI 0.00 ! C7H10N2O, imidazole analog with THF ring
|
|
! Sugar: transferred from thf; used for optimization of chi, therefore
|
|
! the sugar carbon atom types are not rigorously correct
|
|
! Atom types for aliphatic hydrogens based on nucleotide
|
|
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon.
|
|
ATOM C1' CG3C51 0.11 ! Abs. config is arbitrary.
|
|
ATOM H12' HGA1 0.09
|
|
ATOM C4' CG3C52 0.02 ! H41' O4' Imidazole
|
|
ATOM H41' HGA2 0.09 ! \ / \ /
|
|
ATOM H42' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
GROUP ! | |
|
|
ATOM C2' CG3C52 -0.18 ! H31'--C3'--C2'--H21'
|
|
ATOM H21' HGA2 0.09 ! / \
|
|
ATOM H22' HGA2 0.09 ! H32' H22'
|
|
GROUP
|
|
ATOM C3' CG3C52 -0.18
|
|
ATOM H31' HGA2 0.09
|
|
ATOM H32' HGA2 0.09
|
|
GROUP ! Imidazole: transferred from isolated imidazole (IMIA)
|
|
ATOM CG CG2R51 -0.05 ! C1' HE1
|
|
ATOM HG HGR52 0.09 ! \ /
|
|
ATOM CD2 CG2R51 0.22 ! ND1---CE1
|
|
ATOM HD2 HGR52 0.10 ! / |
|
|
ATOM ND1 NG2R51 -0.04 ! HG-CG |
|
|
ATOM CE1 CG2R53 0.25 ! \ |
|
|
ATOM HE1 HGR52 0.13 ! CD2---NE2
|
|
ATOM NE2 NG2R50 -0.70 ! |
|
|
! HD2
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1
|
|
BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32'
|
|
BOND C4' H41' C4' H42'
|
|
BOND ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1
|
|
BOND CE1 HE1 CD2 HD2 CG HG
|
|
! ic table for thfim, from Nicolas:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0
|
|
IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0
|
|
IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0
|
|
IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0
|
|
IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0
|
|
IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0
|
|
IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0
|
|
IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0
|
|
IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI THMI 0.00 ! C8H12N2O, thf-ch3-imidazole
|
|
! C5' has been declared as CN8, and C3' as CN7, for compatibility
|
|
! with DNA, but these carbons are rigorously CG331 and CG321 respectively
|
|
|
|
! Atom types for aliphatic hydrogens based on nucleotide
|
|
|
|
GROUP ! Sugar: transferred from thf
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons.
|
|
ATOM C1' CG3C51 0.11 ! Abs. config is arbitrary.
|
|
ATOM H12' HGA1 0.09
|
|
ATOM C4' CG3C51 0.11 ! H52' H53'
|
|
ATOM H42' HGA1 0.09 ! \ /
|
|
GROUP ! H51'-C5' O4' Imidazole
|
|
ATOM C2' CG3C52 -0.18 ! \ / \ /
|
|
ATOM H21' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM H22' HGA2 0.09 ! | |
|
|
GROUP ! H31'--C3'--C2'--H21'
|
|
ATOM C3' CG3C52 -0.18 ! / \
|
|
ATOM H31' HGA2 0.09 ! H32' H22'
|
|
ATOM H32' HGA2 0.09
|
|
GROUP
|
|
ATOM C5' CG331 -0.27
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
GROUP ! Imidazole: transferred from isolated imidazole (IMIA)
|
|
ATOM CG CG2R51 -0.05 ! C1' HE1
|
|
ATOM HG HGR52 0.09 ! \ /
|
|
ATOM CD2 CG2R51 0.22 ! ND1---CE1
|
|
ATOM HD2 HGR52 0.10 ! / ||
|
|
ATOM ND1 NG2R51 -0.04 ! HG-CG ||
|
|
ATOM CE1 CG2R53 0.25 ! \\ ||
|
|
ATOM HE1 HGR52 0.13 ! CD2---NE2
|
|
ATOM NE2 NG2R50 -0.70 ! |
|
|
! HD2
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1
|
|
BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32'
|
|
BOND C4' H42' C4' C5' C5' H51' C5' H52' C5' H53'
|
|
BOND ND1 CE1 NE2 CD2 CG ND1
|
|
BOND CE1 HE1 CD2 HD2 CG HG
|
|
DOUBLE CG CD2 CE1 NE2
|
|
|
|
! ic table for thfim, from Nicolas:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0
|
|
IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0
|
|
IC H53' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0
|
|
IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0
|
|
IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0
|
|
IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0
|
|
IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0
|
|
IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0
|
|
IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0
|
|
IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI THFC 0.00 ! C5H10O2, THF-3'-OH-4'-CH3
|
|
|
|
! Atom types for aliphatic hydrogens based on nucleotide
|
|
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H11' HGA2 0.09
|
|
ATOM H12' HGA2 0.09 ! H52' H53'
|
|
ATOM C4' CG3C51 0.11 ! \ /
|
|
ATOM H42' HGA1 0.09 ! H51'-C5' O4' H11'
|
|
GROUP ! \ / \ /
|
|
ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA2 0.09 ! | |
|
|
ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
GROUP ! / \
|
|
ATOM H31' HGA1 0.09 ! O3' H22'
|
|
ATOM C3' CG3C51 0.14 ! |
|
|
ATOM O3' OG311 -0.65 ! H32'
|
|
ATOM H32' HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG331 -0.27
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3'
|
|
BOND C1' H11' C1' H12'
|
|
BOND C2' H21' C2' H22'
|
|
BOND C3' H31'
|
|
BOND C4' H42'
|
|
BOND C5' H51' C5' H52' C5' H53'
|
|
BOND O3' H32'
|
|
|
|
IC C4' O4' C1' C2' 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1' O4' C4' C3' 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3' O4' *C4' C5' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2' C4' *C3' O3' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2' C4' *C3' H31' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4' C3' O3' H32' 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O4' C4' C5' H51' 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H51' C4' *C5' H52' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H51' C4' *C5' H53' 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TH5P -2.00 ! C5H9O5P, 5'-phosphate-methyl-tetrahydrofuran (phosphate -2)
|
|
! Atom types for aliphatic hydrogens based on nucleotide
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H1' HGA2 0.09
|
|
ATOM H1'' HGA2 0.09 ! O1P (-2)
|
|
ATOM C4' CG3C51 0.11 ! ||
|
|
ATOM H4'' HGA1 0.09 ! O2P==P==O2P
|
|
GROUP ! |
|
|
ATOM C2' CG3C52 -0.18 ! H5'' O5'
|
|
ATOM H2' HGA2 0.09 ! \ |
|
|
ATOM H2'' HGA2 0.09 ! H5'--C5' O4' H1'
|
|
GROUP ! \ / \ /
|
|
ATOM C3' CG3C52 -0.18 ! H4'--C4' C1'--H1''
|
|
ATOM H3' HGA2 0.09 ! | |
|
|
ATOM H3'' HGA2 0.09 ! H3'--C3'--C2'--H2'
|
|
GROUP ! / \
|
|
ATOM C5' CG321 -0.18 ! H3'' H2''
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09
|
|
GROUP
|
|
ATOM O5' OG303 -0.40
|
|
ATOM P PG2 1.10
|
|
ATOM O1P OG2P1 -0.90
|
|
ATOM O2P OG2P1 -0.90
|
|
ATOM O3P OG2P1 -0.90
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3''
|
|
BOND C4' H4'' C5' H5' C5' H5'' C5' O5' O5' P P O1P
|
|
BOND P O2P P O3P
|
|
IC C4' O4' C1' C2' 1.4416 109.61 0.45 106.74 1.5328
|
|
IC O4' C1' C2' C3' 1.4471 106.74 -21.92 103.38 1.5200
|
|
IC C1' C2' C3' C4' 1.5328 103.38 33.49 102.18 1.5321
|
|
IC C2' C3' C4' O4' 1.5200 102.18 -34.11 105.43 1.4416
|
|
IC C3' C4' O4' C1' 1.5321 105.43 21.23 109.61 1.4471
|
|
IC H1' C1' C2' C3' 1.1099 113.03 -141.96 103.38 1.5200
|
|
IC H1'' C1' C2' C3' 1.1111 111.16 93.50 103.38 1.5200
|
|
IC H2' C2' C3' C4' 1.1135 109.13 -81.76 102.18 1.5321
|
|
IC H2'' C2' C3' C4' 1.1076 113.49 155.97 102.18 1.5321
|
|
IC H3' C3' C4' O4' 1.1127 108.68 81.68 105.43 1.4416
|
|
IC H3'' C3' C4' O4' 1.1069 112.41 -156.66 105.43 1.4416
|
|
IC H4'' C4' O4' C1' 1.1127 106.71 -95.75 109.61 1.4471
|
|
IC C5' C4' O4' C1' 1.5325 108.43 144.82 109.61 1.4471
|
|
IC H51' C5' C4' O4' 1.1092 110.48 180.00 108.43 1.4416
|
|
IC H52' C5' C4' O4' 1.1104 110.01 -60.00 108.43 1.4416
|
|
IC O4' C4' C5' O5' 0.0 0.0 60.00 0.0 0.0
|
|
IC C4' C5' O5' P 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' O5' P O1P 0.0 0.0 -60.0 0.0 0.0
|
|
IC C5' O5' P O2P 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' O5' P O3P 0.0 0.0 60.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TH5H 0.00 ! C5H10O2, 5'-hydroxy-methyl-tetrahydrofuran (phosphate -2)
|
|
! Atom types for aliphatic hydrogens based on nucleotide
|
|
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H1' HGA2 0.09
|
|
ATOM H1'' HGA2 0.09 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H4'' HGA1 0.09 ! H5'' O5'
|
|
GROUP ! \ |
|
|
ATOM C2' CG3C52 -0.18 ! H5'--C5' O4' H1'
|
|
ATOM H2' HGA2 0.09 ! \ / \ /
|
|
ATOM H2'' HGA2 0.09 ! H4'--C4' C1'--H1''
|
|
GROUP ! | |
|
|
ATOM C3' CG3C52 -0.18 ! H3'--C3'--C2'--H2'
|
|
ATOM H3' HGA2 0.09 ! / \
|
|
ATOM H3'' HGA2 0.09 ! H3'' H2''
|
|
GROUP
|
|
ATOM C5' CG321 0.05
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3''
|
|
BOND C4' H4'' C5' H5' C5' H5'' C5' O5' O5' H5T
|
|
|
|
IC C4' O4' C1' C2' 1.4416 109.61 0.45 106.74 1.5328
|
|
IC O4' C1' C2' C3' 1.4471 106.74 -21.92 103.38 1.5200
|
|
IC C1' C2' C3' C4' 1.5328 103.38 33.49 102.18 1.5321
|
|
IC C2' C3' C4' O4' 1.5200 102.18 -34.11 105.43 1.4416
|
|
IC C3' C4' O4' C1' 1.5321 105.43 21.23 109.61 1.4471
|
|
IC H1' C1' C2' C3' 1.1099 113.03 -141.96 103.38 1.5200
|
|
IC H1'' C1' C2' C3' 1.1111 111.16 93.50 103.38 1.5200
|
|
IC H2' C2' C3' C4' 1.1135 109.13 -81.76 102.18 1.5321
|
|
IC H2'' C2' C3' C4' 1.1076 113.49 155.97 102.18 1.5321
|
|
IC H3' C3' C4' O4' 1.1127 108.68 81.68 105.43 1.4416
|
|
IC H3'' C3' C4' O4' 1.1069 112.41 -156.66 105.43 1.4416
|
|
IC H4'' C4' O4' C1' 1.1127 106.71 -95.75 109.61 1.4471
|
|
IC C5' C4' O4' C1' 1.5325 108.43 144.82 109.61 1.4471
|
|
IC H5' C5' C4' O4' 1.1092 110.48 180.00 108.43 1.4416
|
|
IC H5'' C5' C4' O4' 1.1104 110.01 -60.00 108.43 1.4416
|
|
IC O4' C4' C5' O5' 0.0 0.0 60.00 0.0 0.0
|
|
IC C4' C5' O5' H5T 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI T5PH -1.00 ! C5H10O5P, 5'-phosphate-methyl-tetrahydrofuran (phosphate -1)
|
|
|
|
! Atom types for aliphatic hydrogens based on nucleotide
|
|
|
|
GROUP
|
|
ATOM C5' CG321 -0.08 ! Note: has 1 asymmetric carbon.
|
|
ATOM H5' HGA2 0.09 ! Abs. config is arbitrary.
|
|
ATOM H5'' HGA2 0.09
|
|
ATOM O5' OG303 -0.62 ! O1P H5T
|
|
ATOM P PG1 1.50 ! || /
|
|
ATOM O1P OG2P1 -0.82 ! O2P==P==O3P
|
|
ATOM O2P OG2P1 -0.82 ! |
|
|
ATOM O3P OG311 -0.67 ! O5'
|
|
ATOM H5T HGP1 0.33 ! |
|
|
GROUP ! H5'' |
|
|
ATOM O4' OG3C51 -0.40 ! \ |
|
|
ATOM C1' CG3C52 0.02 ! H5'--C5' O4' H1'
|
|
ATOM H1' HGA2 0.09 ! \ / \ /
|
|
ATOM H1'' HGA2 0.09 ! H4'--C4' C1'--H1''
|
|
ATOM C4' CG3C51 0.11 ! | |
|
|
ATOM H4'' HGA1 0.09 ! H3'--C3'--C2'--H2'
|
|
GROUP ! / \
|
|
ATOM C2' CG3C52 -0.18 ! H3'' H2''
|
|
ATOM H2' HGA2 0.09
|
|
ATOM H2'' HGA2 0.09
|
|
GROUP
|
|
ATOM C3' CG3C52 -0.18
|
|
ATOM H3' HGA2 0.09
|
|
ATOM H3'' HGA2 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3''
|
|
BOND C4' H4'' C5' H5' C5' H5'' C5' O5' O5' P P O1P
|
|
BOND P O2P P O3P O3P H5T
|
|
IC C4' O4' C1' C2' 1.4416 109.61 0.45 106.74 1.5328
|
|
IC O4' C1' C2' C3' 1.4471 106.74 -21.92 103.38 1.5200
|
|
IC C1' C2' C3' C4' 1.5328 103.38 33.49 102.18 1.5321
|
|
IC C2' C3' C4' O4' 1.5200 102.18 -34.11 105.43 1.4416
|
|
IC C3' C4' O4' C1' 1.5321 105.43 21.23 109.61 1.4471
|
|
IC H1' C1' C2' C3' 1.1099 113.03 -141.96 103.38 1.5200
|
|
IC H1'' C1' C2' C3' 1.1111 111.16 93.50 103.38 1.5200
|
|
IC H2' C2' C3' C4' 1.1135 109.13 -81.76 102.18 1.5321
|
|
IC H2'' C2' C3' C4' 1.1076 113.49 155.97 102.18 1.5321
|
|
IC H3' C3' C4' O4' 1.1127 108.68 81.68 105.43 1.4416
|
|
IC H3'' C3' C4' O4' 1.1069 112.41 -156.66 105.43 1.4416
|
|
IC H4'' C4' O4' C1' 1.1127 106.71 -95.75 109.61 1.4471
|
|
IC C5' C4' O4' C1' 1.5325 108.43 144.82 109.61 1.4471
|
|
IC H51' C5' C4' O4' 1.1092 110.48 180.00 108.43 1.4416
|
|
IC H52' C5' C4' O4' 1.1104 110.01 -60.00 108.43 1.4416
|
|
IC O4' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0
|
|
IC O4' C4' C5' H5' 0.0 0.0 180.0 0.0 0.0
|
|
IC O4' C4' C5' H5'' 0.0 0.0 -60.0 0.0 0.0
|
|
IC C4' C5' O5' P 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' O5' P O1P 0.0 0.0 -60.0 0.0 0.0
|
|
IC C5' O5' P O2P 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' O5' P O3P 0.0 0.0 60.0 0.0 0.0
|
|
IC O5' P O3P H5T 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TH3P -2.00 ! C4H7O5P, 3'phosphate-hydroxyl-tetrahydrofuran (phosphate -2)
|
|
! used to fit epsilon
|
|
|
|
! Atom types for aliphatic hydrogens based on nucleotide
|
|
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H11' HGA2 0.09
|
|
ATOM H12' HGA2 0.09 ! H41' O4' H11'
|
|
ATOM C4' CG3C52 0.02 ! \ / \ /
|
|
ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM H42' HGA2 0.09 ! | |
|
|
GROUP ! H31'--C3'--C2'--H21'
|
|
ATOM C2' CG3C52 -0.18 ! / \
|
|
ATOM H21' HGA2 0.09 ! O3' H22'
|
|
ATOM H22' HGA2 0.09 ! |
|
|
GROUP ! O1P==P==O2P
|
|
ATOM C3' CG3C51 -0.09 ! ||
|
|
ATOM H31' HGA1 0.09 ! O3P (-2)
|
|
GROUP
|
|
ATOM O3' OG303 -0.40
|
|
ATOM P PG2 1.10
|
|
ATOM O1P OG2P1 -0.90
|
|
ATOM O2P OG2P1 -0.90
|
|
ATOM O3P OG2P1 -0.90
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41'
|
|
BOND C4' H42' O3' P P O1P P O2P P O3P
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI T3PH -1.00 ! C4H8O5P, monoanionic 3'phosphate-tetrahydrofuran
|
|
! used to fit epsilon
|
|
|
|
! Atom types for aliphatic hydrogens based on nucleotide
|
|
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H11' HGA2 0.09
|
|
ATOM H12' HGA2 0.09 ! H41' O4' H11'
|
|
ATOM C4' CG3C52 0.02 ! \ / \ /
|
|
ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM H42' HGA2 0.09 ! | |
|
|
GROUP ! H31'--C3'--C2'--H21'
|
|
ATOM C2' CG3C52 -0.18 ! / \
|
|
ATOM H21' HGA2 0.09 ! O3' H22'
|
|
ATOM H22' HGA2 0.09 ! |
|
|
GROUP ! O1P==P==O2P
|
|
ATOM C3' CG3C51 0.01 ! |
|
|
ATOM H31' HGA1 0.09 ! O3T (-1)
|
|
ATOM O3' OG303 -0.62 ! \
|
|
ATOM P PG1 1.50 ! H3T
|
|
ATOM O1P OG2P1 -0.82
|
|
ATOM O2P OG2P1 -0.82
|
|
ATOM O3T OG311 -0.67
|
|
ATOM H3T HGP1 0.33
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41'
|
|
BOND C4' H42' O3' P P O1P P O2P P O3T O3T H3T
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
IC O3T P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H3T O3T P O3' 0.0 0.0 180.0 0.0 0.0
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI R3PH -1.00 ! C4H8O6P, monoanionic 3'phosphate-tetrahydrofuran
|
|
! with O2' hydroxyl. Used to fit C2'-O2' torsion in RNA
|
|
|
|
! Atom types for aliphatic hydrogens based on RNA nucleotide
|
|
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H11' HGA2 0.09
|
|
ATOM H12' HGA2 0.09 ! H41' O4' H11'
|
|
ATOM C4' CG3C52 0.02 ! \ / \ /
|
|
ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM H42' HGA2 0.09 ! | |
|
|
GROUP ! H31'--C3'--C2'--H21'
|
|
ATOM C2' CG3C51 0.14 ! / \
|
|
ATOM H21' HGA1 0.09 ! O3' O2'
|
|
ATOM O2' OG311 -0.65 ! | |
|
|
ATOM H22' HGP1 0.42 ! O1P==P==O2P H22'
|
|
GROUP ! |
|
|
ATOM C3' CG3C51 0.01 ! O3T (-1)
|
|
ATOM H31' HGA1 0.09 ! \
|
|
ATOM O3' OG303 -0.62 ! H3T
|
|
ATOM P PG1 1.50
|
|
ATOM O1P OG2P1 -0.82
|
|
ATOM O2P OG2P1 -0.82
|
|
ATOM O3T OG311 -0.67
|
|
ATOM H3T HGP1 0.33
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' H21' C2' O2' O2' H22' C3' H31' C4' H41'
|
|
BOND C4' H42' O3' P P O1P P O2P P O3T O3T H3T
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC O2' C2' C3' C4' 1.0822 110.88 283.41 100.86 1.5211
|
|
IC H22' O2' C2' C3' 1.0822 110.88 0.00 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
IC O3T P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H3T O3T P O3' 0.0 0.0 180.0 0.0 0.0
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI A3PH -1.00 ! C4H8O6P, monoanionic 3'phosphate-tetrahydrofuran
|
|
! with O2' hydroxyl in an arabinose (beta) conformation.
|
|
|
|
! The furanose ring contains atom type CG311 , specific of arabinose
|
|
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40
|
|
ATOM C1' CG3C52 0.02
|
|
ATOM H11' HGA2 0.09 ! H41' O4' H11'
|
|
ATOM H12' HGA2 0.09 ! \ / \ /
|
|
ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12'
|
|
ATOM H41' HGA2 0.09 ! | |
|
|
ATOM H42' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
GROUP ! / \
|
|
ATOM C2' CG3C51 0.14 ! O3' O2' O2' is beta
|
|
ATOM H22' HGA1 0.09 ! | |
|
|
ATOM O2' OG311 -0.65 ! O1P==P==O2P H22'
|
|
ATOM H21' HGP1 0.42 ! |
|
|
GROUP ! O3T (-1)
|
|
ATOM C3' CG3C51 0.01 ! \
|
|
ATOM H31' HGA1 0.09 ! H3T
|
|
ATOM O3' OG303 -0.62
|
|
ATOM P PG1 1.50
|
|
ATOM O1P OG2P1 -0.82
|
|
ATOM O2P OG2P1 -0.82
|
|
ATOM O3T OG311 -0.67
|
|
ATOM H3T HGP1 0.33
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' H22' C2' O2' O2' H21' C3' H31' C4' H41'
|
|
BOND C4' H42' O3' P P O1P P O2P P O3T O3T H3T
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H22' C2' C3' C4' 1.0822 110.88 283.41 100.86 1.5211
|
|
IC O2' C2' C3' C4' 1.0846 110.65 120.00 100.86 1.5211
|
|
IC H21' O2' C2' C3' 1.0822 110.88 120.00 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
IC O3T P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H3T O3T P O3' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI T3PM -1.00 ! C5H10O5P, 3'phosphate-hydroxyl-tetrahydrofuran (phosphate -1)
|
|
! capped with a methyl group. This is to investigate the differences
|
|
! between BI and BII forms of DNA
|
|
! C3T is defined as CG321 to miminck DNA
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H11' HGA2 0.09
|
|
ATOM H12' HGA2 0.09 ! H41' O4' H11'
|
|
ATOM C4' CG3C52 0.02 ! \ / \ /
|
|
ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM H42' HGA2 0.09 ! | |
|
|
GROUP ! H31'--C3'--C2'--H21'
|
|
ATOM C2' CG3C52 -0.18 ! / \
|
|
ATOM H21' HGA2 0.09 ! O3' H22'
|
|
ATOM H22' HGA2 0.09 ! |
|
|
GROUP ! O1P==P==O2P
|
|
ATOM C3' CG3C51 0.01 ! |
|
|
ATOM H31' HGA1 0.09 ! O3T (-1)
|
|
GROUP ! \
|
|
ATOM O3' OG303 -0.57 ! C3T--H3T3
|
|
ATOM P PG1 1.50 ! / \
|
|
ATOM O1P OG2P1 -0.78 ! H3T1 H3T2
|
|
ATOM O2P OG2P1 -0.78
|
|
ATOM O3T OG303 -0.57
|
|
ATOM C3T CG331 -0.17
|
|
ATOM H3T1 HGA3 0.09
|
|
ATOM H3T2 HGA3 0.09
|
|
ATOM H3T3 HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41'
|
|
BOND C4' H42' O3' P P O1P P O2P P O3T O3T C3T
|
|
BOND C3T H3T1 C3T H3T2 C3T H3T3
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0000 000.00 180.00 000.00 0.0000
|
|
IC C3' O3' P O3T 0.0000 000.00 -95.22 000.00 0.0000
|
|
IC O3T O3' *P O1P 0.0000 000.00 -115.82 000.00 0.0000
|
|
IC O3T O3' *P O2P 0.0000 000.00 115.90 000.00 0.0000
|
|
IC C3T O3T P O3' 0.0000 000.00 -46.90 000.00 0.0000
|
|
IC H3T1 C3T O3T P 0.0000 000.00 180.00 000.00 0.0000
|
|
IC H3T2 C3T O3T P 0.0000 000.00 60.00 000.00 0.0000
|
|
IC H3T3 C3T O3T P 0.0000 000.00 -60.00 000.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TM3P -2.00 ! C5H9O5P, 4'-methyl,3'-phosphate tetrahydrofuran (phosphate -2)
|
|
|
|
! This is the DNA version (the RNA version is RM3P, see below)
|
|
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H11' HGA2 0.09
|
|
ATOM H12' HGA2 0.09 ! H52' H53'
|
|
ATOM C4' CG3C51 0.11 ! \ /
|
|
ATOM H42' HGA1 0.09 ! H51'-C5' O4' H11'
|
|
GROUP ! \ / \ /
|
|
ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA2 0.09 ! | |
|
|
ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
GROUP ! / \
|
|
ATOM C3' CG3C51 -0.09 ! O3' H22'
|
|
ATOM H31' HGA1 0.09 ! |
|
|
GROUP ! O1P==P==O2P
|
|
ATOM O3' OG303 -0.40 ! ||
|
|
ATOM P PG2 1.10 ! O3P (-2)
|
|
ATOM O1P OG2P1 -0.90
|
|
ATOM O2P OG2P1 -0.90
|
|
ATOM O3P OG2P1 -0.90
|
|
GROUP
|
|
ATOM C5' CG331 -0.27
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND O3' P P O1P P O2P P O3P
|
|
BOND C4' C5' C5' H51' C5' H52' C5' H53'
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127
|
|
IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0
|
|
IC H53' C5' C4' O4' 0.0 0.0 60.0 0.0 0.0
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI RM3P -2.00 ! C5H9O5P, 4'-methyl,3'-phosphate tetrahydrofuran (phosphate -2)
|
|
|
|
! This is the RNA version of TM3P: NOTE that it does NOT have a 2'hydroxyl to
|
|
! allow for the determination of the influence of the ring dihedrals on the
|
|
! sugar puckering energetics in the absence of the 2' hydroxyl
|
|
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons.
|
|
ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H11' HGA2 0.09
|
|
ATOM H12' HGA2 0.09
|
|
ATOM C4' CG3C51 0.11
|
|
ATOM H42' HGA1 0.09
|
|
GROUP
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM H21' HGA2 0.09
|
|
ATOM H22' HGA2 0.09
|
|
GROUP
|
|
ATOM C3' CG3C51 -0.09
|
|
ATOM H31' HGA1 0.09
|
|
GROUP
|
|
ATOM O3' OG303 -0.40
|
|
ATOM P PG2 1.10
|
|
ATOM O1P OG2P1 -0.90
|
|
ATOM O2P OG2P1 -0.90
|
|
ATOM O3P OG2P1 -0.90
|
|
GROUP
|
|
ATOM C5' CG331 -0.27
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND O3' P P O1P P O2P P O3P
|
|
BOND C4' C5' C5' H51' C5' H52' C5' H53'
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127
|
|
IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0
|
|
IC H53' C5' C4' O4' 0.0 0.0 60.0 0.0 0.0
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI T2FU -2.00 ! C4H6FO5P, THF with PO3 on c3, F (beta, up) on c2
|
|
GROUP ! Charges by analogy
|
|
ATOM O4' OG3C51 -0.40
|
|
ATOM C1' CG3C52 0.05 ! Note: has 2 asymmetric carbons.
|
|
ATOM C4' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H11' HGA2 0.09
|
|
ATOM H12' HGA2 0.09 ! H41' O4' H11'
|
|
ATOM H41' HGA2 0.09 ! \ / \ /
|
|
ATOM H42' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM C2' CG3C51 0.05 ! | |
|
|
ATOM H22' HGA6 0.11 ! H31'--C3'--C2'--F2' (beta)
|
|
ATOM F2' FGA1 -0.22 ! / \
|
|
ATOM C3' CG3C51 -0.06 ! O3' H22'
|
|
ATOM H31' HGA1 0.09 ! |
|
|
GROUP ! O1P==P==O2P
|
|
ATOM O3' OG303 -0.40 ! ||
|
|
ATOM P PG2 1.10 ! O3P (-2)
|
|
ATOM O1P OG2P1 -0.90
|
|
ATOM O2P OG2P1 -0.90
|
|
ATOM O3P OG2P1 -0.90
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' F2' C2' H22' C3' H31' C4' H41'
|
|
BOND C4' H42' O3' P P O1P P O2P P O3P
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC F2' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TMFU -2.00 ! C5H8FO5P, THF with ch3 on c4', opo3 on c3', F (beta, up) on c2'
|
|
GROUP ! Charges by analogy
|
|
ATOM O4' OG3C51 -0.40
|
|
ATOM C1' CG3C52 0.05 ! Note: has 3 asymmetric carbons.
|
|
ATOM H11' HGA2 0.09 ! Abs. config is arbitrary.
|
|
ATOM H12' HGA2 0.09
|
|
ATOM C4' CG3C51 0.11 ! H52' H53'
|
|
ATOM H42' HGA1 0.09 ! \ /
|
|
ATOM C2' CG3C51 0.05 ! H51'-C5' O4' H11'
|
|
ATOM H22' HGA6 0.11 ! \ / \ /
|
|
ATOM F2' FGA1 -0.22 ! H42'--C4' C1'--H12'
|
|
ATOM C3' CG3C51 -0.06 ! | |
|
|
ATOM H31' HGA1 0.09 ! H31'--C3'--C2'--F2' (beta)
|
|
GROUP ! / \
|
|
ATOM O3' OG303 -0.40 ! O3' H22'
|
|
ATOM P PG2 1.10 ! |
|
|
ATOM O1P OG2P1 -0.90 ! O1P==P==O2P
|
|
ATOM O2P OG2P1 -0.90 ! ||
|
|
ATOM O3P OG2P1 -0.90 ! O3P (-2)
|
|
GROUP
|
|
ATOM C5' CG331 -0.27
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4'
|
|
BOND C1' H11' C1' H12'
|
|
BOND C2' H22' C2' F2'
|
|
BOND C3' O3' C3' H31'
|
|
BOND O3' P P O1P P O2P P O3P
|
|
BOND C4' C5' C5' H51' C5' H52' C5' H53' C4' H42'
|
|
! The following IC table is a guess from thfohch3 (Nicolas):
|
|
IC C1' C2' C3' C4' 0.0 0.0 330.81 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 39.77 0.0 0.0
|
|
IC H11' C1' C2' C3' 0.0 0.0 129.38 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 251.29 0.0 0.0
|
|
IC F2' C2' C3' C4' 0.0 0.0 89.74 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 209.60 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 161.48 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 280.72 0.0 0.0
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 180.00 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 60.00 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 -60.00 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 87.60 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 176.37 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 56.84 0.0 0.0
|
|
IC H53' C5' C4' O4' 0.0 0.0 297.06 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 207.55 0.0 0.0
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI T2FD -2.00 ! C4H6FO5P, THF with PO3 on c3, F (alpha, down) on c2
|
|
GROUP ! Charges by analogy
|
|
ATOM O4' OG3C51 -0.40
|
|
ATOM C1' CG3C52 0.05 ! Note: has 2 asymmetric carbons.
|
|
ATOM C4' CG3C52 0.02 ! Abs. config is arbitrary.
|
|
ATOM H11' HGA2 0.09
|
|
ATOM H12' HGA2 0.09 ! H41' O4' H11'
|
|
ATOM H41' HGA2 0.09 ! \ / \ /
|
|
ATOM H42' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM C2' CG3C51 0.05 ! | |
|
|
ATOM H21' HGA6 0.11 ! H31'--C3'--C2'--F2' (beta)
|
|
ATOM F2' FGA1 -0.22 ! / \
|
|
ATOM C3' CG3C51 -0.06 ! O3' H22'
|
|
ATOM H31' HGA1 0.09 ! |
|
|
GROUP ! O1P==P==O2P
|
|
ATOM O3' OG303 -0.40 ! ||
|
|
ATOM P PG2 1.10 ! O3P (-2)
|
|
ATOM O1P OG2P1 -0.90
|
|
ATOM O2P OG2P1 -0.90
|
|
ATOM O3P OG2P1 -0.90
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' F2' C2' H21' C3' H31' C4' H41'
|
|
BOND C4' H42' O3' P P O1P P O2P P O3P
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC F2' C2' C3' C4' 1.0846 110.65 -148.45 100.86 1.5211
|
|
IC H21' C2' C3' C4' 1.0822 110.88 91.68 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TMFD -2.00 ! C5H8FO5P, Flourine on C2' (alpha, down) with ch3 on c4', opo3 on c3', oh on c2'
|
|
GROUP ! Charges by analogy
|
|
ATOM O4' OG3C51 -0.40
|
|
ATOM C1' CG3C52 0.05 ! Note: has 3 asymmetric carbons.
|
|
ATOM H11' HGA2 0.09 ! Abs. config is arbitrary.
|
|
ATOM H12' HGA2 0.09
|
|
ATOM C4' CG3C51 0.11 ! H52' H53'
|
|
ATOM H42' HGA1 0.09 ! \ /
|
|
ATOM C2' CG3C51 0.05 ! H51'-C5' O4' H11'
|
|
ATOM H21' HGA6 0.11 ! \ / \ /
|
|
ATOM F2' FGA1 -0.22 ! H42'--C4' C1'--H12'
|
|
ATOM C3' CG3C51 -0.06 ! | |
|
|
ATOM H31' HGA1 0.09 ! H31'--C3'--C2'--F2' (beta)
|
|
GROUP ! / \
|
|
ATOM O3' OG303 -0.40 ! O3' H22'
|
|
ATOM P PG2 1.10 ! |
|
|
ATOM O1P OG2P1 -0.90 ! O1P==P==O2P
|
|
ATOM O2P OG2P1 -0.90 ! ||
|
|
ATOM O3P OG2P1 -0.90 ! O3P (-2)
|
|
GROUP
|
|
ATOM C5' CG331 -0.27
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4'
|
|
BOND C1' H11' C1' H12'
|
|
BOND C2' F2' C2' H21'
|
|
BOND C3' O3' C3' H31'
|
|
BOND O3' P P O1P P O2P P O3P
|
|
BOND C4' C5' C5' H51' C5' H52' C5' H53' C4' H42'
|
|
! The following IC table is a guess from thfohch3 (Nicolas):
|
|
IC C1' C2' C3' C4' 0.0 0.0 330.81 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 39.77 0.0 0.0
|
|
IC H11' C1' C2' C3' 0.0 0.0 129.38 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 251.29 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 89.74 0.0 0.0
|
|
IC F2' C2' C3' C4' 0.0 0.0 209.60 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 161.48 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 280.72 0.0 0.0
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 180.00 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 60.00 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 -60.00 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 87.60 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 176.37 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 56.84 0.0 0.0
|
|
IC H53' C5' C4' O4' 0.0 0.0 297.06 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 207.55 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI ARMO 0.00 ! C5H10O3, ribose, thfch3ohoh, with the c2' hydroxyl in the beta configuration
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H52' H53'
|
|
ATOM C1' CG3C52 0.02 ! \ /
|
|
ATOM H11' HGA2 0.09 ! H51'-C5' O4' H11'
|
|
ATOM H12' HGA2 0.09 ! \ / \ /
|
|
ATOM C4' CG3C51 0.11 ! H42'--C4' C1'--H12'
|
|
ATOM H42' HGA1 0.09 ! | |
|
|
GROUP ! H31'--C3'--C2'--H21'
|
|
ATOM C2' CG3C51 0.14 ! / \
|
|
ATOM H22' HGA1 0.09 ! O3' O2'
|
|
ATOM O2' OG311 -0.65 ! | | (beta)
|
|
ATOM H21' HGP1 0.42 ! H32' H22'
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H31' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG331 -0.27
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4'
|
|
BOND C1' H11' C1' H12'
|
|
BOND C2' O2' C2' H22' O2' H21'
|
|
BOND C3' O3' O3' H32' C3' H31'
|
|
BOND C4' C5' C5' H51' C5' H52' C5' H53' C4' H42'
|
|
|
|
! The following IC table is a guess from thfohch3 (Nicolas):
|
|
IC C1' C2' C3' C4' 0.0 0.0 330.81 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 39.77 0.0 0.0
|
|
IC H11' C1' C2' C3' 0.0 0.0 129.38 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 251.29 0.0 0.0
|
|
IC O2' C2' C3' C4' 0.0 0.0 89.74 0.0 0.0
|
|
IC H21' O2' C2' C3' 0.0 0.0 90.00 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 209.60 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 161.48 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 280.72 0.0 0.0
|
|
IC H32' O3' C3' C4' 0.0 0.0 44.72 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 87.60 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 176.37 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 56.84 0.0 0.0
|
|
IC H53' C5' C4' O4' 0.0 0.0 297.06 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 207.55 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI THFA 0.00 ! C8H12N2O2, THF-OH-CH3-IM
|
|
GROUP ! Note: has 3 asymmetric carbons.
|
|
ATOM O4' OG3C51 -0.40 ! Abs. config is arbitrary.
|
|
ATOM C4' CG3C51 0.11
|
|
ATOM H42' HGA1 0.09 ! H52' H53'
|
|
ATOM C1' CG3C51 0.11 ! \ /
|
|
ATOM H12' HGA1 0.09 ! H51'-C5' O4' Imidazole
|
|
GROUP ! \ / \ /
|
|
ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA2 0.09 ! | |
|
|
ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
GROUP ! / \
|
|
ATOM H31' HGA1 0.09 ! O3' H22'
|
|
ATOM C3' CG3C51 0.14 ! |
|
|
ATOM O3' OG311 -0.65 ! H32'
|
|
ATOM H32' HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG331 -0.27
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
GROUP ! Imidazole: transferred from isolated imidazole (IMIA)
|
|
ATOM CG CG2R51 -0.05 ! C1' HE1
|
|
ATOM HG HGR52 0.09 ! \ /
|
|
ATOM CD2 CG2R51 0.22 ! ND1---CE1
|
|
ATOM HD2 HGR52 0.10 ! / ||
|
|
ATOM ND1 NG2R51 -0.04 ! HG-CG ||
|
|
ATOM CE1 CG2R53 0.25 ! \\ ||
|
|
ATOM HE1 HGR52 0.13 ! CD2---NE2
|
|
ATOM NE2 NG2R50 -0.70 ! |
|
|
! HD2
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' H53'
|
|
BOND O3' H32'
|
|
BOND C1' ND1 ND1 CE1 NE2 CD2 CG ND1
|
|
BOND CE1 HE1 CD2 HD2 CG HG
|
|
DOUBLE CG CD2 CE1 NE2
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0
|
|
IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0
|
|
IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0
|
|
IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0
|
|
IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0
|
|
IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0
|
|
IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0
|
|
IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0
|
|
IC H53' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI ARAO 0.00 ! C4H8O3, arabinose sugar, oh alpha on c3', oh beta on c2'
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40
|
|
ATOM C1' CG3C52 0.02
|
|
ATOM H11' HGA2 0.09 ! H41' O4' H11'
|
|
ATOM H12' HGA2 0.09 ! \ / \ /
|
|
ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12'
|
|
ATOM H41' HGA2 0.09 ! | |
|
|
ATOM H42' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
GROUP ! / \
|
|
ATOM C2' CG3C51 0.14 ! O3' O2'
|
|
ATOM H22' HGA1 0.09 ! | | (beta)
|
|
ATOM O2' OG311 -0.65 ! H32' H22'
|
|
ATOM H21' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H31' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' O2' C2' H22' C3' H31' C4' H41'
|
|
BOND C4' H42' O2' H21' O3' H32'
|
|
!Nicolas: the following IC are for thf-oh as optimized via ab initio calculations
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC O2' C2' C3' C4' 0.0000 0.00 91.68 0.0000 0.0000
|
|
IC H21' O2' C2' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC H32' O3' C3' C4' 0.9492 108.72 44.80 110.98 1.5211
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI ARIM 0.00 ! C7H10N2O2, arabinose sugar with imidazole
|
|
! transferred from thf
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40
|
|
ATOM C1' CG3C51 0.11 ! H41' O4' Imidazole
|
|
ATOM H12' HGA1 0.09 ! \ / \ /
|
|
ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12'
|
|
ATOM H41' HGA2 0.09 ! | |
|
|
ATOM H42' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
GROUP ! / \
|
|
ATOM C3' CG3C52 -0.18 ! H32' O2'
|
|
ATOM H31' HGA2 0.09 ! | (beta)
|
|
ATOM H32' HGA2 0.09 ! H22'
|
|
GROUP
|
|
ATOM C2' CG3C51 0.14
|
|
ATOM H22' HGA1 0.09
|
|
ATOM O2' OG311 -0.65
|
|
ATOM H21' HGP1 0.42
|
|
GROUP ! Imidazole: transferred from isolated imidazole (IMIA)
|
|
ATOM CG CG2R51 -0.05 ! C1' HE1
|
|
ATOM HG HGR52 0.09 ! \ /
|
|
ATOM CD2 CG2R51 0.22 ! ND1---CE1
|
|
ATOM HD2 HGR52 0.10 ! / ||
|
|
ATOM ND1 NG2R51 -0.04 ! HG-CG ||
|
|
ATOM CE1 CG2R53 0.25 ! \\ ||
|
|
ATOM HE1 HGR52 0.13 ! CD2---NE2
|
|
ATOM NE2 NG2R50 -0.70 ! |
|
|
! HD2
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1
|
|
BOND C2' O2' C1' H12' C2' H22' C3' H31' C3' H32' O2' H21'
|
|
BOND C4' H41' C4' H42'
|
|
BOND ND1 CE1 NE2 CD2 CG ND1
|
|
BOND CE1 HE1 CD2 HD2 CG HG
|
|
DOUBLE CG CD2 CE1 NE2
|
|
! ic table for thfim, from Nicolas:
|
|
IC C1' C2' C3' C4' 1.532 101.886 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC O2' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H21' O2' C2' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0
|
|
IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0
|
|
IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0
|
|
IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0
|
|
IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0
|
|
IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0
|
|
IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0
|
|
IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0
|
|
IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI AR3P -2.00 ! C4H7O6P, arabinose sugar with phosphate on 3' (phosphate -2)
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H41' O4' H11'
|
|
ATOM C1' CG3C52 0.02 ! \ / \ /
|
|
ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12'
|
|
ATOM H11' HGA2 0.09 ! | |
|
|
ATOM H12' HGA2 0.09 ! H31'--C3'--C2'--H22' (alpha)
|
|
ATOM H41' HGA2 0.09 ! / \
|
|
ATOM H42' HGA2 0.09 ! O3' O2'
|
|
GROUP ! | |
|
|
ATOM C2' CG3C51 0.14 ! O1P==P==O2P H21'
|
|
ATOM H22' HGA1 0.09 ! ||
|
|
ATOM O2' OG311 -0.65 ! O3P (-2)
|
|
ATOM H21' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 -0.09
|
|
ATOM H31' HGA1 0.09
|
|
GROUP
|
|
ATOM O3' OG303 -0.40
|
|
ATOM P PG2 1.10
|
|
ATOM O1P OG2P1 -0.90
|
|
ATOM O2P OG2P1 -0.90
|
|
ATOM O3P OG2P1 -0.90
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' O2' C2' H22' C3' H31' C4' H41'
|
|
BOND C4' H42' O2' H21' O3' P P O1P P O2P P O3P
|
|
IC C4' O4' C1' C2' 1.4055 108.09 6.07 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 -25.13 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 33.40 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 -30.20 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 14.98 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 91.77 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -144.31 103.11 1.5346
|
|
IC O2' C2' C3' C4' 1.0846 110.65 152.51 100.86 1.5211
|
|
IC H21' O2' C2' C3' 0.0 0.0 60.0 0.0 0.0
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -84.13 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 87.99 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 136.35 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -102.74 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -151.73 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI RIBO 0.00 ! C4H8O3, ribose, both c2' and c3' hydroxyls are alpha
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H41' O4' H11'
|
|
ATOM C1' CG3C52 0.02 ! \ / \ /
|
|
ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12'
|
|
ATOM H11' HGA2 0.09 ! | |
|
|
ATOM H12' HGA2 0.09 ! H31'--C3'--C2'--H22'
|
|
ATOM H41' HGA2 0.09 ! / \
|
|
ATOM H42' HGA2 0.09 ! O3' O2'
|
|
GROUP ! | |
|
|
ATOM C2' CG3C51 0.14 ! H32' H21'
|
|
ATOM H21' HGA1 0.09
|
|
ATOM O2' OG311 -0.65
|
|
ATOM H22' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H31' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' O2' C2' H21' C3' H31' C4' H41'
|
|
BOND C4' H42' O2' H22' O3' H32'
|
|
!Nicolas: the following IC are for thf-oh as optimized via ab initio calculations
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC O2' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H22' O2' C2' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC H32' O3' C3' C4' 0.9492 108.72 44.80 110.98 1.5211
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TMPM -1.00 ! C6H12O5P, 4'-methyl,3'-methylphosphate tetrahydrofuran (phosphate -1)
|
|
!charges corrected by adm jr. 9/98
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H52' H53'
|
|
ATOM C1' CG3C52 0.02 ! \ /
|
|
ATOM H11' HGA2 0.09 ! H51'-C5' O4' H11'
|
|
ATOM H12' HGA2 0.09 ! \ / \ /
|
|
ATOM C4' CG3C51 0.11 ! H42'--C4' C1'--H12'
|
|
ATOM H42' HGA1 0.09 ! | |
|
|
GROUP ! H31'--C3'--C2'--H21'
|
|
ATOM C2' CG3C52 -0.18 ! / \
|
|
ATOM H21' HGA2 0.09 ! O3' H22'
|
|
ATOM H22' HGA2 0.09 ! |
|
|
GROUP ! O1P==P==O2P
|
|
ATOM C3' CG3C51 0.01 ! |
|
|
ATOM H31' HGA1 0.09 ! O3P (-1)
|
|
GROUP ! \
|
|
ATOM O3' OG303 -0.57 ! C3T--H3T3
|
|
ATOM P PG1 1.50 ! / \
|
|
ATOM O1P OG2P1 -0.78 ! H3T1 H3T2
|
|
ATOM O2P OG2P1 -0.78
|
|
ATOM O3P OG303 -0.57
|
|
ATOM C3T CG331 -0.17
|
|
ATOM H3T1 HGA3 0.09
|
|
ATOM H3T2 HGA3 0.09
|
|
ATOM H3T3 HGA3 0.09
|
|
GROUP
|
|
ATOM C5' CG331 -0.27
|
|
ATOM H51' HGA3 0.09
|
|
ATOM H52' HGA3 0.09
|
|
ATOM H53' HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND O3' P P O1P P O2P P O3P
|
|
BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3
|
|
BOND C4' C5' C5' H51' C5' H52' C5' H53'
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127
|
|
IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0
|
|
IC H53' C5' C4' O4' 0.0 0.0 60.0 0.0 0.0
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0
|
|
IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0
|
|
IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TADE 0.00 ! C9H11N5O, thf with adenine
|
|
! Atom types for aliphatic atoms based on nucleotide
|
|
! atom order consistent with 9-m-ade
|
|
GROUP
|
|
ATOM C5 CG2RC0 0.28 ! H61 H62
|
|
ATOM N7 NG2R50 -0.71 ! \ /
|
|
ATOM C8 CG2R53 0.34 ! N6
|
|
ATOM H8 HGR52 0.12 ! |
|
|
ATOM N9 NG2R51 -0.05 ! C6
|
|
ATOM N1 NG2R62 -0.74 ! // \
|
|
ATOM C2 CG2R64 0.50 ! N1 C5--N7\\
|
|
ATOM H2 HGR62 0.13 ! | || C8-H8
|
|
ATOM N3 NG2R62 -0.75 ! C2 C4--N9/
|
|
ATOM C4 CG2RC0 0.43 ! / \\ / \
|
|
ATOM C6 CG2R64 0.46 ! H2 N3 \
|
|
ATOM N6 NG2S3 -0.77 ! \
|
|
ATOM H61 HGP4 0.38 ! \
|
|
ATOM H62 HGP4 0.38 ! \
|
|
ATOM O4' OG3C51 -0.40 ! H42' O4' \
|
|
ATOM C1' CG3C51 0.11 ! \ / \ \
|
|
ATOM H12' HGA1 0.09 ! H41'-C4' C1'
|
|
ATOM C4' CG3C52 0.02 ! \ / \
|
|
ATOM H41' HGA2 0.09 ! H31'--C3'--C2' H12'
|
|
ATOM H42' HGA2 0.09 ! / / \
|
|
GROUP ! H32' H21' H22'
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM H21' HGA2 0.09
|
|
ATOM H22' HGA2 0.09
|
|
GROUP
|
|
ATOM C3' CG3C52 -0.18
|
|
ATOM H31' HGA2 0.09
|
|
ATOM H32' HGA2 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4'
|
|
BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32'
|
|
BOND C4' H41' C4' H42'
|
|
BOND C1' N9
|
|
BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6
|
|
BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2
|
|
DOUBLE N1 C6 C2 N3 C4 C5 N7 C8
|
|
IMPR C6 C5 N1 N6
|
|
IMPR N6 H62 H61 C6
|
|
! ic table for thfim, from Nicolas:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0
|
|
IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896
|
|
IC O4' C1' N9 C4 1.5251 113.71 180.2 125.59 1.3783 !chi
|
|
IC C1' C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TCYT 0.00 ! C8H11N3O2, THF with cytosine
|
|
! Atom types for aliphatic atoms based on nucleotide
|
|
!atom order to be consistent with 1-m-cyt
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.13
|
|
ATOM C6 CG2R62 0.05 ! H42 H41
|
|
ATOM H6 HGR62 0.17 ! \ /
|
|
ATOM C2 CG2R63 0.52 ! N4
|
|
ATOM O2 OG2D4 -0.49 ! |
|
|
ATOM N3 NG2R62 -0.66 ! C4
|
|
ATOM C4 CG2R64 0.65 ! / \\
|
|
ATOM N4 NG2S3 -0.75 ! H5-C5 N3
|
|
ATOM H41 HGP4 0.37 ! || |
|
|
ATOM H42 HGP4 0.33 ! H6-C6 C2
|
|
ATOM C5 CG2R62 -0.13 ! \ / \\
|
|
ATOM H5 HGR62 0.07 ! N1 O2
|
|
ATOM O4' OG3C51 -0.40 ! \
|
|
ATOM C1' CG3C51 0.11 ! \
|
|
ATOM H12' HGA1 0.09 ! \
|
|
ATOM C4' CG3C52 0.02 ! H42' O4' \
|
|
ATOM H41' HGA2 0.09 ! \ / \ \
|
|
ATOM H42' HGA2 0.09 ! H41'-C4' C1'
|
|
GROUP ! \ / \
|
|
ATOM C2' CG3C52 -0.18 ! H31'--C3'--C2' H12'
|
|
ATOM H21' HGA2 0.09 ! / / \
|
|
ATOM H22' HGA2 0.09 ! H32' H21' H22'
|
|
GROUP
|
|
ATOM C3' CG3C52 -0.18
|
|
ATOM H31' HGA2 0.09
|
|
ATOM H32' HGA2 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4'
|
|
BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32'
|
|
BOND C4' H41' C4' H42'
|
|
BOND C1' N1
|
|
BOND N1 C2 N1 C6 C4 N4 N4 H41 N4 H42
|
|
BOND C2 N3 C4 C5 C5 H5 C6 H6
|
|
DOUBLE C2 O2 C5 C6 N3 C4
|
|
IMPR C4 C5 N3 N4
|
|
IMPR C2 N1 N3 O2
|
|
IMPR N4 H42 H41 C4
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi
|
|
IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364
|
|
IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337
|
|
IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356
|
|
IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237
|
|
IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334
|
|
IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337
|
|
IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01
|
|
IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01
|
|
IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
! ic table for thfim, from Nicolas:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0
|
|
IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi
|
|
IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364
|
|
IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337
|
|
IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356
|
|
IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237
|
|
IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334
|
|
IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337
|
|
IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01
|
|
IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01
|
|
IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TGUA 0.00 ! C9H11N5O2, thf with guanine
|
|
! Atom types for aliphatic atoms based on nucleotide
|
|
! atom order consistent with 9-m-gua
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.02 ! O6
|
|
ATOM C4 CG2RC0 0.26 ! ||
|
|
ATOM N3 NG2R62 -0.74 ! C6
|
|
ATOM C2 CG2R64 0.75 ! / \
|
|
ATOM N1 NG2R61 -0.34 ! H1-N1 C5--N7\\
|
|
ATOM H1 HGP1 0.26 ! | || C8-H8
|
|
ATOM N2 NG2S3 -0.68 ! C2 C4--N9/
|
|
ATOM H21 HGP4 0.32 ! / \\ / \
|
|
ATOM H22 HGP4 0.35 ! H21-N2 N3 \
|
|
ATOM C6 CG2R63 0.54 ! | \
|
|
ATOM O6 OG2D4 -0.51 ! H22 \
|
|
ATOM C5 CG2RC0 0.00 ! \
|
|
ATOM N7 NG2R50 -0.60 ! H42' O4' \
|
|
ATOM C8 CG2R53 0.25 ! \ / \ \
|
|
ATOM H8 HGR52 0.16 ! H41'-C4' C1'
|
|
ATOM O4' OG3C51 -0.40 ! \ / \
|
|
ATOM C1' CG3C51 0.11 ! H31'--C3'--C2' H12'
|
|
ATOM H12' HGA1 0.09 ! / / \
|
|
ATOM C4' CG3C52 0.02 ! H32' H21' H22'
|
|
ATOM H41' HGA2 0.09
|
|
ATOM H42' HGA2 0.09
|
|
GROUP
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM H21' HGA2 0.09
|
|
ATOM H22' HGA2 0.09
|
|
GROUP
|
|
ATOM C3' CG3C52 -0.18
|
|
ATOM H31' HGA2 0.09
|
|
ATOM H32' HGA2 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4'
|
|
BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32'
|
|
BOND C4' H41' C4' H42'
|
|
BOND C1' N9
|
|
BOND N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21
|
|
BOND N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8
|
|
DOUBLE C2 N3 C4 C5 N7 C8 C6 O6
|
|
IMPR C2 N1 N3 N2
|
|
IMPR N2 H22 H21 C2
|
|
IMPR C6 C5 N1 O6
|
|
! ic table for thfim, from Nicolas:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0
|
|
IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896
|
|
IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi
|
|
IC C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374
|
|
IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304
|
|
IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377
|
|
IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355
|
|
IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327
|
|
IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375
|
|
IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341
|
|
IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01
|
|
IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01
|
|
IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393
|
|
IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03
|
|
IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TTHY 0.00 ! C9H12N2O3, THF with thymine on C1'
|
|
! Atom type for N1 changed from NN2 to NN2B, to adjust
|
|
! chi in thymine independantly of cytosine.
|
|
! Atom types for aliphatic atoms based on nucleotide
|
|
! atom order consistent with 1-m-thy
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34 ! H51 O4
|
|
ATOM C6 CG2R62 0.17 ! | ||
|
|
ATOM H6 HGR62 0.17 ! H52-C5M C4 H3
|
|
ATOM C2 CG2R63 0.51 ! | \ / \ /
|
|
ATOM O2 OG2D4 -0.41 ! H53 C5 N3
|
|
ATOM N3 NG2R61 -0.46 ! || |
|
|
ATOM H3 HGP1 0.36 ! H6-C6 C2
|
|
ATOM C4 CG2R63 0.50 ! \ / \\
|
|
ATOM O4 OG2D4 -0.45 ! N1 O2
|
|
ATOM C5 CG2R62 -0.15 ! \
|
|
ATOM C5M CG331 -0.17 ! \
|
|
ATOM H51 HGA3 0.09 ! \
|
|
ATOM H52 HGA3 0.09 ! H42' O4' \
|
|
ATOM H53 HGA3 0.09 ! \ / \ \
|
|
ATOM O4' OG3C51 -0.40 ! H41'-C4' C1'
|
|
ATOM C1' CG3C51 0.11 ! \ / \
|
|
ATOM H12' HGA1 0.09 ! H31'--C3'--C2' H12'
|
|
ATOM C4' CG3C52 0.02 ! / / \
|
|
ATOM H41' HGA2 0.09 ! H32' H21' H22'
|
|
ATOM H42' HGA2 0.09
|
|
GROUP
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM H21' HGA2 0.09
|
|
ATOM H22' HGA2 0.09
|
|
GROUP
|
|
ATOM C3' CG3C52 -0.18
|
|
ATOM H31' HGA2 0.09
|
|
ATOM H32' HGA2 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4'
|
|
BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32'
|
|
BOND C4' H41' C4' H42'
|
|
BOND C1' N1
|
|
BOND N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5
|
|
BOND C5 C5M C6 H6 C5M H51 C5M H52 C5M H53
|
|
DOUBLE C2 O2 C4 O4 C5 C6
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
! ic table for thfim, from Nicolas:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0
|
|
IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC O4' C1' N1 C2 1.5251 113.71 180.0 125.59 1.3783 !chi
|
|
IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704
|
|
IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432
|
|
IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813
|
|
IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191
|
|
IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795
|
|
IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327
|
|
IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900
|
|
IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0
|
|
IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0
|
|
IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TURA 0.00 ! C8H10N2O3, THF with uracil on C1'
|
|
! Atom type for N1 changed from NN2 to NN2B, in order to adjust
|
|
! chi in uracil/thymine independantly of cytosine.
|
|
! Atom types for aliphatic atoms based on nucleotide
|
|
! atom order consistent with 1-m-thy
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34 ! O4
|
|
ATOM C6 CG2R62 0.20 ! ||
|
|
ATOM H6 HGR62 0.14 ! C4 H3
|
|
ATOM C2 CG2R63 0.55 ! / \ /
|
|
ATOM O2 OG2D4 -0.45 ! H5-C5 N3
|
|
ATOM N3 NG2R61 -0.46 ! || |
|
|
ATOM H3 HGP1 0.36 ! H6-C6 C2
|
|
ATOM C4 CG2R63 0.53 ! \ / \\
|
|
ATOM O4 OG2D4 -0.48 ! N1 O2
|
|
ATOM C5 CG2R62 -0.15 ! \
|
|
ATOM H5 HGR62 0.10 ! \
|
|
ATOM O4' OG3C51 -0.40 ! \
|
|
ATOM C1' CG3C51 0.11 ! H42' O4' \
|
|
ATOM H12' HGA1 0.09 ! \ / \ \
|
|
ATOM C4' CG3C52 0.02 ! H41'-C4' C1'
|
|
ATOM H41' HGA2 0.09 ! \ / \
|
|
ATOM H42' HGA2 0.09 ! H31'--C3'--C2' H12'
|
|
GROUP ! / / \
|
|
ATOM C2' CG3C52 -0.18 ! H32' H21' H22'
|
|
ATOM H21' HGA2 0.09
|
|
ATOM H22' HGA2 0.09
|
|
GROUP
|
|
ATOM C3' CG3C52 -0.18
|
|
ATOM H31' HGA2 0.09
|
|
ATOM H32' HGA2 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4'
|
|
BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32'
|
|
BOND C4' H41' C4' H42'
|
|
BOND C1' N1
|
|
BOND N1 C2 N1 C6
|
|
BOND C2 N3 N3 H3 N3 C4 C4 C5
|
|
BOND C5 H5 C6 H6
|
|
DOUBLE C2 O2 C4 O4 C5 C6
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
! ic table for thfim, from Nicolas:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0
|
|
IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC O4' C1' N1 C2 1.5251 113.71 180.0 125.59 1.3783 !chi
|
|
IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704
|
|
IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432
|
|
IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813
|
|
IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191
|
|
IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795
|
|
IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327
|
|
IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900
|
|
IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000
|
|
IC C4 C6 *C5 H5 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0
|
|
IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0
|
|
IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI THAO 0.00 ! C8H12N2O3, Nucleoside analogue with imidazole
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H42' HGA1 0.09 ! H51' O5'
|
|
ATOM C1' CG3C51 0.11 ! \ |
|
|
ATOM H12' HGA1 0.09 !H52'--C5' O4' Imidazole
|
|
GROUP ! \ / \ /
|
|
ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA2 0.09 ! | |
|
|
ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
GROUP ! / \
|
|
ATOM H31' HGA1 0.09 ! O3' H22'
|
|
ATOM C3' CG3C51 0.14 ! |
|
|
ATOM O3' OG311 -0.65 ! H32'
|
|
ATOM H32' HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
GROUP ! Imidazole: transferred from isolated imidazole (IMIA)
|
|
ATOM CG CG2R51 -0.05 ! C1' HE1
|
|
ATOM HG HGR52 0.09 ! \ /
|
|
ATOM CD2 CG2R51 0.22 ! ND1---CE1
|
|
ATOM HD2 HGR52 0.10 ! / ||
|
|
ATOM ND1 NG2R51 -0.04 ! HG-CG ||
|
|
ATOM CE1 CG2R53 0.25 ! \\ ||
|
|
ATOM HE1 HGR52 0.13 ! CD2---NE2
|
|
ATOM NE2 NG2R50 -0.70 ! |
|
|
! HD2
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5T
|
|
BOND O3' H32'
|
|
BOND C1' ND1
|
|
BOND ND1 CE1 NE2 CD2 CG ND1
|
|
BOND CE1 HE1 CD2 HD2 CG HG
|
|
DOUBLE CG CD2 CE1 NE2
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0
|
|
IC O4' C1' ND1 CG 0.0 0.0 90.00 0.0 0.0
|
|
IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0
|
|
IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0
|
|
IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0
|
|
IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0
|
|
IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0
|
|
IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NUSA 0.00 ! C10H13N5O3, deoxy-nucleoside with adenine
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H42' HGA1 0.09 ! H51' O5'
|
|
ATOM C1' CG3C51 0.11 ! \ |
|
|
ATOM H12' HGA1 0.09 !H52'--C5' O4' Adenine
|
|
GROUP ! \ / \ /
|
|
ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA2 0.09 ! | |
|
|
ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
! Adenine atoms ! / \
|
|
GROUP ! O3' H22'
|
|
ATOM C5 CG2RC0 0.28 ! |
|
|
ATOM N7 NG2R50 -0.71 ! H32'
|
|
ATOM C8 CG2R53 0.34
|
|
ATOM H8 HGR52 0.12
|
|
ATOM N9 NG2R51 -0.05
|
|
ATOM N1 NG2R62 -0.74
|
|
ATOM C2 CG2R64 0.50
|
|
ATOM H2 HGR62 0.13
|
|
ATOM N3 NG2R62 -0.75
|
|
ATOM C4 CG2RC0 0.43
|
|
ATOM C6 CG2R64 0.46
|
|
ATOM N6 NG2S3 -0.77
|
|
ATOM H61 HGP4 0.38
|
|
ATOM H62 HGP4 0.38
|
|
GROUP ! Hydroxyl group on C3'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
GROUP ! Methyl group on C4'
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5T
|
|
BOND O3' H32'
|
|
BOND C1' N9
|
|
BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6
|
|
BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2
|
|
DOUBLE N1 C6 C2 N3 C4 C5 N7 C8
|
|
IMPR C6 C5 N1 N6
|
|
IMPR N6 H62 H61 C6
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896
|
|
IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi
|
|
IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NUSG 0.00 ! C10H13N5O4, nucleoside with guanine
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H42' HGA1 0.09 ! H51' O5'
|
|
ATOM C1' CG3C51 0.11 ! \ |
|
|
ATOM H12' HGA1 0.09 !H52'--C5' O4' Guanine
|
|
GROUP ! \ / \ /
|
|
ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA2 0.09 ! | |
|
|
ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
!Guanine atoms ! / \
|
|
GROUP ! O3' H22'
|
|
ATOM N9 NG2R51 -0.02 ! |
|
|
ATOM C4 CG2RC0 0.26 ! H32'
|
|
ATOM N3 NG2R62 -0.74
|
|
ATOM C2 CG2R64 0.75
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM H1 HGP1 0.26
|
|
ATOM N2 NG2S3 -0.68
|
|
ATOM H21 HGP4 0.32
|
|
ATOM H22 HGP4 0.35
|
|
ATOM C6 CG2R63 0.54
|
|
ATOM O6 OG2D4 -0.51
|
|
ATOM C5 CG2RC0 0.00
|
|
ATOM N7 NG2R50 -0.60
|
|
ATOM C8 CG2R53 0.25
|
|
ATOM H8 HGR52 0.16
|
|
GROUP ! Hydroxyl group on C3'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
GROUP ! C5' hydroxyl
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5T
|
|
BOND O3' H32'
|
|
BOND C1' N9
|
|
BOND N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21
|
|
BOND N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8
|
|
DOUBLE C2 N3 C4 C5 N7 C8 C6 O6
|
|
IMPR C2 N1 N3 N2
|
|
IMPR N2 H22 H21 C2
|
|
IMPR C6 C5 N1 O6
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896
|
|
IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi
|
|
IC C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374
|
|
IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304
|
|
IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377
|
|
IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355
|
|
IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327
|
|
IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375
|
|
IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341
|
|
IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01
|
|
IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01
|
|
IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393
|
|
IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03
|
|
IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NUSC 0.00 ! C9H13N3O4, nucleoside with cytosine
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H42' HGA1 0.09 ! H51' O5'
|
|
ATOM C1' CG3C51 0.11 ! \ |
|
|
ATOM H12' HGA1 0.09 !H52'--C5' O4' Cytosine
|
|
GROUP ! \ / \ /
|
|
ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA2 0.09 ! | |
|
|
ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
! Cytosine atoms ! / \
|
|
GROUP ! O3' H22'
|
|
ATOM N1 NG2R61 -0.13 ! |
|
|
ATOM C6 CG2R62 0.05 ! H32'
|
|
ATOM H6 HGR62 0.17
|
|
ATOM C2 CG2R63 0.52
|
|
ATOM O2 OG2D4 -0.49
|
|
ATOM N3 NG2R62 -0.66
|
|
ATOM C4 CG2R64 0.65
|
|
ATOM N4 NG2S3 -0.75
|
|
ATOM H41 HGP4 0.37
|
|
ATOM H42 HGP4 0.33
|
|
ATOM C5 CG2R62 -0.13
|
|
ATOM H5 HGR62 0.07
|
|
GROUP ! Hydroxyl group on C3'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
GROUP ! C5' hydroxyl
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5T
|
|
BOND O3' H32'
|
|
BOND C1' N1
|
|
BOND N1 C2 N1 C6 C4 N4 N4 H41 N4 H42
|
|
BOND C2 N3 C4 C5 C5 H5 C6 H6
|
|
DOUBLE C2 O2 C5 C6 N3 C4
|
|
IMPR C4 C5 N3 N4
|
|
IMPR C2 N1 N3 O2
|
|
IMPR N4 H42 H41 C4
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi
|
|
IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364
|
|
IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337
|
|
IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356
|
|
IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237
|
|
IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334
|
|
IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337
|
|
IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01
|
|
IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01
|
|
IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NUST 0.00 ! C10H14N2O5, nucleoside with thymine
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H42' HGA1 0.09 ! H51' O5'
|
|
ATOM C1' CG3C51 0.11 ! \ |
|
|
ATOM H12' HGA1 0.09 !H52'--C5' O4' Thymine
|
|
GROUP ! \ / \ /
|
|
ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA2 0.09 ! | |
|
|
ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
! Atoms for thymine ! / \
|
|
GROUP ! O3' H22'
|
|
ATOM N1 NG2R61 -0.34 ! |
|
|
ATOM C6 CG2R62 0.17 ! H32'
|
|
ATOM H6 HGR62 0.17
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41
|
|
ATOM N3 NG2R61 -0.46
|
|
ATOM H3 HGP1 0.36
|
|
ATOM C4 CG2R63 0.50
|
|
ATOM O4 OG2D4 -0.45
|
|
ATOM C5 CG2R62 -0.15
|
|
ATOM C5M CG331 -0.17
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
GROUP ! Hydroxyl group on C3'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
GROUP ! C5' hydroxyl
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5T
|
|
BOND O3' H32'
|
|
BOND C1' N1
|
|
BOND N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5
|
|
BOND C5 C5M C6 H6 C5M H51 C5M H52 C5M H53
|
|
DOUBLE C2 O2 C4 O4 C5 C6
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi
|
|
IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704
|
|
IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432
|
|
IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813
|
|
IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191
|
|
IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795
|
|
IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327
|
|
IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900
|
|
IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0
|
|
IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0
|
|
IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NUSU 0.00 ! C9H12N2O5, nucleoside with uracil
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H42' HGA1 0.09 ! H51' O5'
|
|
ATOM C1' CG3C51 0.11 ! \ |
|
|
ATOM H12' HGA1 0.09 !H52'--C5' O4' Uracil
|
|
GROUP ! \ / \ /
|
|
ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA2 0.09 ! | |
|
|
ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
! Atoms for uracil ! / \
|
|
GROUP ! O3' H22'
|
|
ATOM N1 NG2R61 -0.34 ! |
|
|
ATOM C6 CG2R62 0.20 ! H32'
|
|
ATOM H6 HGR62 0.14
|
|
ATOM C2 CG2R63 0.55
|
|
ATOM O2 OG2D4 -0.45
|
|
ATOM N3 NG2R61 -0.46
|
|
ATOM H3 HGP1 0.36
|
|
ATOM C4 CG2R63 0.53
|
|
ATOM O4 OG2D4 -0.48
|
|
ATOM C5 CG2R62 -0.15
|
|
ATOM H5 HGR62 0.10
|
|
GROUP ! Hydroxyl group on C3'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
GROUP ! C5' hydroxyl
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5T
|
|
BOND O3' H32'
|
|
BOND C1' N1 N1 C2 N1 C6 C2 O2
|
|
BOND C2 N3 N3 H3 N3 C4 C4 O4 C4 C5
|
|
BOND C5 C6 C5 H5 C6 H6
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N1 1.5284 101.97 144.39 113.71 1.4896
|
|
IC O4' C1' N1 C2 1.5251 113.71 -96.0 117.06 1.3746
|
|
IC C1' C2 *N1 C6 1.4896 117.06 -180.0 121.3 1.379
|
|
IC C2 N1 C6 C5 1.379 121.3 0.0 122.8 1.338
|
|
IC C6 N1 C2 N3 1.380 121.3 0.0 114.8 1.373
|
|
IC N1 N3 *C2 O2 1.379 114.8 -180.0 122.0 1.218
|
|
IC N1 C2 N3 C4 1.379 114.8 0.0 127.0 1.383
|
|
IC C5 N3 *C4 O4 1.440 114.7 180.0 119.8 1.227
|
|
IC C2 C4 *N3 H3 1.373 127.0 180.0 116.5 1.03
|
|
IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI RNUS 0.00 ! C8H12N2O4, Ribonucleoside analogue with imidazole
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H42' HGA1 0.09 ! H51' O5'
|
|
ATOM C1' CG3C51 0.11 ! \ |
|
|
ATOM H12' HGA1 0.09 !H52'--C5' O4' Imidazole
|
|
GROUP ! \ / \ /
|
|
ATOM C2' CG3C51 0.14 ! H42'--C4' C1'--H12'
|
|
ATOM H21' HGA1 0.09 ! | |
|
|
ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21'
|
|
ATOM H22' HGP1 0.42 ! / \
|
|
GROUP ! O3' O2'
|
|
ATOM H31' HGA1 0.09 ! | |
|
|
ATOM C3' CG3C51 0.14 ! H32' H22'
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
GROUP ! Imidazole: transferred from isolated imidazole (IMIA)
|
|
ATOM CG CG2R51 -0.05 ! C1' HE1
|
|
ATOM HG HGR52 0.09 ! \ /
|
|
ATOM CD2 CG2R51 0.22 ! ND1---CE1
|
|
ATOM HD2 HGR52 0.10 ! / ||
|
|
ATOM ND1 NG2R51 -0.04 ! HG-CG ||
|
|
ATOM CE1 CG2R53 0.25 ! \\ ||
|
|
ATOM HE1 HGR52 0.13 ! CD2---NE2
|
|
ATOM NE2 NG2R50 -0.70 ! |
|
|
! HD2
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' O2' O2' H22' C3' H31'
|
|
BOND C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T
|
|
BOND O3' H32'
|
|
BOND C1' ND1
|
|
BOND ND1 CE1 NE2 CD2 CG ND1
|
|
BOND CE1 HE1 CD2 HD2 CG HG
|
|
DOUBLE CG CD2 CE1 NE2
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC O2' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0
|
|
IC H22' O2' C2' C3' 0.0 0.0 -60.00 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0
|
|
IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0
|
|
IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0
|
|
IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0
|
|
IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0
|
|
IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0
|
|
IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0
|
|
IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI RNUA 0.00 ! C10H13N5O4, ribo-nucleoside with adenine
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H42' HGA1 0.09 ! H51' O5'
|
|
ATOM C1' CG3C51 0.11 ! \ |
|
|
ATOM H12' HGA1 0.09 !H52'--C5' O4' Adenine
|
|
GROUP ! \ / \ /
|
|
ATOM H21' HGA1 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM C2' CG3C51 0.14 ! | |
|
|
ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21'
|
|
ATOM H22' HGP1 0.42 ! / \
|
|
! Adenine atoms ! O3' O2'
|
|
GROUP ! | |
|
|
ATOM C5 CG2RC0 0.28 ! H32' H22'
|
|
ATOM N7 NG2R50 -0.71
|
|
ATOM C8 CG2R53 0.34
|
|
ATOM H8 HGR52 0.12
|
|
ATOM N9 NG2R51 -0.05
|
|
ATOM N1 NG2R62 -0.74
|
|
ATOM C2 CG2R64 0.50
|
|
ATOM H2 HGR62 0.13
|
|
ATOM N3 NG2R62 -0.75
|
|
ATOM C4 CG2RC0 0.43
|
|
ATOM C6 CG2R64 0.46
|
|
ATOM N6 NG2S3 -0.77
|
|
ATOM H61 HGP4 0.38
|
|
ATOM H62 HGP4 0.38
|
|
GROUP ! Hydroxyl group on C3'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
GROUP ! C5' hydroxyl
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5T
|
|
BOND O2' H22' O3' H32'
|
|
BOND C1' N9
|
|
BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6
|
|
BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2
|
|
DOUBLE N1 C6 C2 N3 C4 C5 N7 C8
|
|
IMPR C6 C5 N1 N6
|
|
IMPR N6 H62 H61 C6
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC O2' C2' C3' C4' 1.42 109.06 283.42 0.0 0.0
|
|
IC H22' O2' C2' C3' 0.98 109.05 283.42 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 324.95 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N9 1.5284 101.97 150.8 113.71 1.4896
|
|
IC O4' C1' N9 C4 1.5251 108.6 229.5 125.5 1.3783 !chi
|
|
IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI RNUG 0.00 ! C10H13N5O5, ribo-nucleoside with guanine
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H42' HGA1 0.09 ! H51' O5'
|
|
ATOM C1' CG3C51 0.11 ! \ |
|
|
ATOM H12' HGA1 0.09 !H52'--C5' O4' Guanine
|
|
GROUP ! \ / \ /
|
|
ATOM H21' HGA1 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM C2' CG3C51 0.14 ! | |
|
|
ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21'
|
|
ATOM H22' HGP1 0.42 ! / \
|
|
! Guanine atoms ! O3' O2'
|
|
GROUP ! | |
|
|
ATOM N9 NG2R51 -0.02 ! H32' H22'
|
|
ATOM C4 CG2RC0 0.26
|
|
ATOM N3 NG2R62 -0.74
|
|
ATOM C2 CG2R64 0.75
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM H1 HGP1 0.26
|
|
ATOM N2 NG2S3 -0.68
|
|
ATOM H21 HGP4 0.32
|
|
ATOM H22 HGP4 0.35
|
|
ATOM C6 CG2R63 0.54
|
|
ATOM O6 OG2D4 -0.51
|
|
ATOM C5 CG2RC0 0.00
|
|
ATOM N7 NG2R50 -0.60
|
|
ATOM C8 CG2R53 0.25
|
|
ATOM H8 HGR52 0.16
|
|
GROUP ! Hydroxyl group on C3'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
GROUP ! C5' hydroxyl
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5T
|
|
BOND O2' H22' O3' H32'
|
|
BOND C1' N9
|
|
BOND N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21
|
|
BOND N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8
|
|
DOUBLE C2 N3 C4 C5 N7 C8 C6 O6
|
|
IMPR C2 N1 N3 N2
|
|
IMPR N2 H22 H21 C2
|
|
IMPR C6 C5 N1 O6
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC O2' C2' C3' C4' 1.42 109.06 283.42 0.0 0.0
|
|
IC H22' O2' C2' C3' 0.98 109.05 283.42 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 324.95 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896
|
|
IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi
|
|
IC C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374
|
|
IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304
|
|
IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377
|
|
IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355
|
|
IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327
|
|
IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375
|
|
IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341
|
|
IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01
|
|
IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01
|
|
IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393
|
|
IC C6 C2 *N1 H1 1.393 124.9 180.0 117.4 1.03
|
|
IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI RNUC 0.00 ! C9H13N3O5, ribo-nucleoside with cytosine
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C4' CG3C51 0.11 ! /
|
|
ATOM H42' HGA1 0.09 ! H51' O5'
|
|
ATOM C1' CG3C51 0.11 ! \ |
|
|
ATOM H12' HGA1 0.09 !H52'--C5' O4' Cytosine
|
|
GROUP ! \ / \ /
|
|
ATOM H21' HGA1 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM C2' CG3C51 0.14 ! | |
|
|
ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21'
|
|
ATOM H22' HGP1 0.42 ! / \
|
|
! Cytosine atoms ! O3' O2'
|
|
GROUP ! | |
|
|
ATOM N1 NG2R61 -0.13 ! H32' H22'
|
|
ATOM C6 CG2R62 0.05
|
|
ATOM H6 HGR62 0.17
|
|
ATOM C2 CG2R63 0.52
|
|
ATOM O2 OG2D4 -0.49
|
|
ATOM N3 NG2R62 -0.66
|
|
ATOM C4 CG2R64 0.65
|
|
ATOM N4 NG2S3 -0.75
|
|
ATOM H41 HGP4 0.37
|
|
ATOM H42 HGP4 0.33
|
|
ATOM C5 CG2R62 -0.13
|
|
ATOM H5 HGR62 0.07
|
|
GROUP ! Hydroxyl group on C3'
|
|
ATOM H31' HGA1 0.09
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H32' HGP1 0.42
|
|
GROUP ! Methyl group on C4'
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM O5' OG311 -0.65
|
|
ATOM H5T HGP1 0.42
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5'
|
|
BOND C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42'
|
|
BOND C5' H51' C5' H52' C5' O5' O5' H5T
|
|
BOND O2' H22' O3' H32'
|
|
BOND C1' N1
|
|
BOND N1 C2 N1 C6
|
|
BOND C2 N3 C4 N4 N4 H41 N4 H42
|
|
BOND C4 C5 C5 H5 C6 H6
|
|
DOUBLE C2 O2 C5 C6 N3 C4
|
|
IMPR C4 C5 N3 N4
|
|
IMPR C2 N1 N3 O2
|
|
IMPR N4 H42 H41 C4
|
|
! This IC table is only an initial guess:
|
|
IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0
|
|
IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0
|
|
IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0
|
|
IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0
|
|
IC O2' C2' C3' C4' 1.42 109.06 283.42 0.0 0.0
|
|
IC H22' O2' C2' C3' 0.98 109.05 283.42 0.0 0.0
|
|
IC O3' C3' C4' O4' 0.0 0.0 324.95 0.0 0.0
|
|
IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0
|
|
IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0
|
|
IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0
|
|
IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi
|
|
IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364
|
|
IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337
|
|
IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356
|
|
IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237
|
|
IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334
|
|
IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337
|
|
IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01
|
|
IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01
|
|
IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0
|
|
IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0
|
|
IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NUCL -1.00 ! C9H14N2O6P, imidazole nucleotide
|
|
!WARNING: - The charge distribution on the imidazole is identical
|
|
! to the charge distribution on the imidazole in THFI, which is
|
|
! different from the charge distribution on the equivalent moiety
|
|
! in adenine.
|
|
! - The charge distribution on the sugar is identical to what
|
|
! it is in the DNA.
|
|
! - The charge' on the 3' end of the "backbone" is identical to
|
|
! what it is in the DNA, except for the terminal methyl group for which
|
|
! there is no DNA equivalent.
|
|
! - The charges on the 5' extremity of the backbone is as in the
|
|
! 5TER patch used for the DNA. An alternative to that would be to use
|
|
! charges more similar to what is in non-terminal residues in DNA.
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40
|
|
ATOM C1' CG3C51 0.11
|
|
ATOM H12' HGA1 0.09
|
|
ATOM C4' CG3C51 0.11
|
|
ATOM H42' HGA1 0.09
|
|
GROUP ! Imidazole: transferred from isolated imidazole (IMIA)
|
|
! The following atom types use the parameters specifically developed
|
|
! for the imidazole
|
|
! Atom types for aliphatic atoms based on nucleotide
|
|
ATOM CG CG2R51 -0.05 ! C1' HE1
|
|
ATOM HG HGR52 0.09 ! \ /
|
|
ATOM CD2 CG2R51 0.22 ! ND1---CE1
|
|
ATOM HD2 HGR52 0.10 ! / ||
|
|
ATOM ND1 NG2R51 -0.04 ! HG-CG ||
|
|
ATOM CE1 CG2R53 0.25 ! \\ ||
|
|
ATOM HE1 HGR52 0.13 ! CD2---NE2
|
|
ATOM NE2 NG2R50 -0.70 ! |
|
|
! HD2
|
|
GROUP
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM H21' HGA2 0.09 ! H5T
|
|
ATOM H22' HGA2 0.09 ! |
|
|
GROUP ! H52' O5'
|
|
ATOM C3' CG3C51 0.01 ! \ /
|
|
ATOM H31' HGA1 0.09 ! H51'-C5' O4' Imidazole
|
|
ATOM O3' OG303 -0.57 ! \ / \ /
|
|
ATOM P PG1 1.50 ! H42'--C4' C1'--H12'
|
|
ATOM O1P OG2P1 -0.78 ! | |
|
|
ATOM O2P OG2P1 -0.78 ! H31'--C3'--C2'--H21'
|
|
ATOM O3P OG303 -0.57 ! / \
|
|
ATOM C3T CG331 -0.17 ! O3' H22'
|
|
ATOM H3T1 HGA3 0.09 ! |
|
|
ATOM H3T2 HGA3 0.09 ! O1P==P==O2P
|
|
ATOM H3T3 HGA3 0.09 ! |
|
|
GROUP ! O3P (-1)
|
|
ATOM C5' CG321 0.05 ! \
|
|
ATOM H51' HGA2 0.09 ! C3T--H3T3
|
|
ATOM H52' HGA2 0.09 ! / \
|
|
ATOM H5T HGP1 0.42 ! H3T1 H3T2
|
|
ATOM O5' OG311 -0.65
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND O3' P P O1P P O2P P O3P
|
|
BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3
|
|
BOND C4' C5' C5' H51' C5' H52'
|
|
BOND C5' O5' O5' H5T
|
|
BOND C1' ND1
|
|
BOND ND1 CE1 NE2 CD2 CG ND1
|
|
BOND CE1 HE1 CD2 HD2 CG HG
|
|
DOUBLE CG CD2 CE1 NE2
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127
|
|
IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0
|
|
IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0
|
|
IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0
|
|
IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0
|
|
IC O4' C1' ND1 CE1 0.0 0.0 90.00 0.0 0.0
|
|
IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0
|
|
IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0
|
|
IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0
|
|
IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0
|
|
IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0
|
|
IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0
|
|
IC C3' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0000 0.00 180.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NADE -1.00 ! C11H15N5O6P, adenine nucleotide
|
|
! NADE is a nucleotide analogue similar to NUCL, except that the imidazole
|
|
! has been replaced by an adenine
|
|
! - The charge distribution on the sugar is identical to what
|
|
! it is in the DNA.
|
|
! - The charge' on the 3' end of the "backbone" is identical to
|
|
! what it is in the DNA, except for the terminal methyl group for which
|
|
! there is no DNA equivalent.
|
|
! - The charges on the 5' extremity of the backbone is as in the
|
|
! 5TER patch used for the DNA. An alternative to that would be to use
|
|
! charges more similar to what is actuallly in non-terminal residues in the
|
|
! DNA.
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C1' CG3C51 0.11 ! |
|
|
ATOM H12' HGA1 0.09 ! H52' O5'
|
|
ATOM C4' CG3C51 0.11 ! \ /
|
|
ATOM H42' HGA1 0.09 ! H51'-C5' O4' Adenine
|
|
GROUP ! \ / \ /
|
|
ATOM C5 CG2RC0 0.30 ! H42'--C4' C1'--H12'
|
|
ATOM N7 NG2R50 -0.69 ! | |
|
|
ATOM C8 CG2R53 0.34 ! H31'--C3'--C2'--H21'
|
|
ATOM H8 HGR52 0.10 ! / \
|
|
ATOM N9 NG2R51 -0.06 ! O3' H22'
|
|
ATOM N1 NG2R62 -0.74 ! |
|
|
ATOM C2 CG2R64 0.50 ! O1P==P==O2P
|
|
ATOM H2 HGR62 0.13 ! |
|
|
ATOM N3 NG2R62 -0.75 ! O3P (-1)
|
|
ATOM C4 CG2RC0 0.43 ! \
|
|
ATOM C6 CG2R64 0.44 ! C3T--H3T3
|
|
ATOM N6 NG2S3 -0.75 ! / \
|
|
ATOM H61 HGP4 0.38 ! H3T1 H3T2
|
|
ATOM H62 HGP4 0.37
|
|
GROUP
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM H21' HGA2 0.09
|
|
ATOM H22' HGA2 0.09
|
|
GROUP
|
|
ATOM C3' CG3C51 0.01
|
|
ATOM H31' HGA1 0.09
|
|
ATOM O3' OG303 -0.57
|
|
ATOM P PG1 1.50
|
|
ATOM O1P OG2P1 -0.78
|
|
ATOM O2P OG2P1 -0.78
|
|
ATOM O3P OG303 -0.57
|
|
ATOM C3T CG331 -0.17
|
|
ATOM H3T1 HGA3 0.09
|
|
ATOM H3T2 HGA3 0.09
|
|
ATOM H3T3 HGA3 0.09
|
|
GROUP
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM H5T HGP1 0.42
|
|
ATOM O5' OG311 -0.65
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND O3' P P O1P P O2P P O3P
|
|
BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3
|
|
BOND C4' C5' C5' H51' C5' H52'
|
|
BOND C5' O5' O5' H5T
|
|
BOND C1' N9
|
|
BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6
|
|
BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2
|
|
DOUBLE N1 C6 C2 N3 C4 C5 N7 C8
|
|
IMPR C6 C5 N1 N6
|
|
IMPR N6 H62 H61 C6
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127
|
|
IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0
|
|
IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0
|
|
IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0
|
|
IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896
|
|
IC O4' C1' N9 C4 1.5251 113.71 180.2 125.59 1.3783 !chi
|
|
IC C1' C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
IC C3' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NTHY -1.00 ! C11H16N2O8P, thymine nucleotide
|
|
! NTHY is a nucleotide analogue similar to NUCL, except that the imidazole
|
|
! has been replaced by a thymine
|
|
! - The charge distribution on the sugar is identical to what
|
|
! it is in the DNA.
|
|
! - The charge' on the 3' end of the "backbone" is identical to
|
|
! what it is in the DNA, except for the terminal methyl group for which
|
|
! there is no DNA equivalent.
|
|
! - The charges on the 5' extremity of the backbone is as in the
|
|
! 5TER patch used for the DNA. An alternative to that would be to use
|
|
! charges more similar to what is actuallly in non-terminal residues in the
|
|
! DNA.
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! H5T
|
|
ATOM C1' CG3C51 0.11 ! |
|
|
ATOM H12' HGA1 0.09 ! H52' O5'
|
|
ATOM C4' CG3C51 0.11 ! \ /
|
|
ATOM H42' HGA1 0.09 ! H51'-C5' O4' Thymine
|
|
GROUP ! \ / \ /
|
|
ATOM N1 NG2R61 -0.34 ! H42'--C4' C1'--H12'
|
|
ATOM C6 CG2R62 0.17 ! | |
|
|
ATOM H6 HGR62 0.17 ! H31'--C3'--C2'--H21'
|
|
ATOM C2 CG2R63 0.51 ! / \
|
|
ATOM O2 OG2D4 -0.41 ! O3' H22'
|
|
ATOM N3 NG2R61 -0.46 ! |
|
|
ATOM H3 HGP1 0.36 ! O1P==P==O2P
|
|
ATOM C4 CG2R63 0.50 ! |
|
|
ATOM O4 OG2D4 -0.45 ! O3P (-1)
|
|
ATOM C5 CG2R62 -0.15 ! \
|
|
ATOM C5M CG331 -0.17 ! C3T--H3T3
|
|
ATOM H51 HGA3 0.09 ! / \
|
|
ATOM H52 HGA3 0.09 ! H3T1 H3T2
|
|
ATOM H53 HGA3 0.09
|
|
GROUP
|
|
ATOM C2' CG3C52 -0.18
|
|
ATOM H21' HGA2 0.09
|
|
ATOM H22' HGA2 0.09
|
|
GROUP
|
|
ATOM C3' CG3C51 0.01
|
|
ATOM H31' HGA1 0.09
|
|
ATOM O3' OG303 -0.57
|
|
ATOM P PG1 1.50
|
|
ATOM O1P OG2P1 -0.78
|
|
ATOM O2P OG2P1 -0.78
|
|
ATOM O3P OG303 -0.57
|
|
ATOM C3T CG331 -0.17
|
|
ATOM H3T1 HGA3 0.09
|
|
ATOM H3T2 HGA3 0.09
|
|
ATOM H3T3 HGA3 0.09
|
|
GROUP
|
|
ATOM C5' CG321 0.05
|
|
ATOM H51' HGA2 0.09
|
|
ATOM H52' HGA2 0.09
|
|
ATOM H5T HGP1 0.42
|
|
ATOM O5' OG311 -0.65
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3'
|
|
BOND C1' H12' C2' H21' C2' H22' C3' H31' C4' H42'
|
|
BOND O3' P P O1P P O2P P O3P
|
|
BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3
|
|
BOND C4' C5' C5' H51' C5' H52'
|
|
BOND C5' O5' O5' H5T
|
|
BOND C1' N1
|
|
BOND N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5
|
|
BOND C5 C5M C6 H6 C5M H51 C5M H52 C5M H53
|
|
DOUBLE C2 O2 C4 O4 C5 C6
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457
|
|
IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346
|
|
IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211
|
|
IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055
|
|
IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127
|
|
IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346
|
|
IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211
|
|
IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211
|
|
IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055
|
|
IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127
|
|
IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0
|
|
IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0
|
|
IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127
|
|
IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055
|
|
IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0
|
|
IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0
|
|
IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0
|
|
IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0
|
|
IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0
|
|
IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0
|
|
IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0
|
|
IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0
|
|
IC C3' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0
|
|
IC H5T O5' C5' C4' 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896
|
|
IC O4' C1' N1 C2 1.5251 113.71 180.0 125.59 1.3783 !chi
|
|
IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704
|
|
IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432
|
|
IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813
|
|
IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191
|
|
IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795
|
|
IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327
|
|
IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900
|
|
IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0
|
|
IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0
|
|
IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
!toppar_all27_na_nad_ppi.str
|
|
RESI NIC 1.00 ! C6H7N2O, oxidized nicotinamide (protonated), jjp1/adm jr.
|
|
! checked for consistency with new NA params, adm jr., 9/98
|
|
! note that differences with respect to published results exist
|
|
! due to new NA params
|
|
!RING 6 N2 C3 C5 C7 C9 C10
|
|
! H15
|
|
GROUP ! \
|
|
ATOM H1 HGP2 0.45 ! H16-N14 H8
|
|
ATOM N2 NG2R61 -0.52 ! \ |
|
|
ATOM C3 CG2R62 0.16 ! C12 C7
|
|
ATOM H4 HGR63 0.19 ! // \ / \\
|
|
ATOM C5 CG2R62 -0.10 ! O13 C9 C5-H6
|
|
ATOM H6 HGR63 0.16 ! || |
|
|
ATOM C7 CG2R62 -0.05 ! H11-C10 C3-H4
|
|
ATOM H8 HGR63 0.16 ! \+ //
|
|
ATOM C9 CG2R62 0.05 ! N2
|
|
ATOM C10 CG2R62 0.18 ! |
|
|
ATOM H11 HGR63 0.16 ! H1
|
|
ATOM C12 CG2O1 0.68
|
|
ATOM O13 OG2D1 -0.40
|
|
ATOM N14 NG2S2 -0.82
|
|
ATOM H15 HGP1 0.34 ! trans to O13
|
|
ATOM H16 HGP1 0.36 ! cis to O13
|
|
BOND N2 H1 C3 H4 C3 C5 C5 H6
|
|
BOND C7 H8 C7 C9 N2 C10
|
|
BOND C10 H11 C9 C12 C12 N14 N14 H15 N14 H16
|
|
DOUBLE C12 O13 C9 C10 C5 C7 N2 C3
|
|
IMPR C12 C9 N14 O13
|
|
! ic table for analysis
|
|
IC N2 C3 C5 C7 0.0000 000.00 000.00 000.00 0.000
|
|
IC C3 C5 C7 C9 0.0000 000.00 000.00 000.00 0.000
|
|
IC C5 C7 C9 C10 0.0000 000.00 000.00 000.00 0.000
|
|
IC C7 C9 C10 N2 0.0000 000.00 000.00 000.00 0.000
|
|
IC C9 C10 N2 C3 0.0000 000.00 000.00 000.00 0.000
|
|
IC C10 N2 C3 C5 0.0000 000.00 000.00 000.00 0.000
|
|
IC C9 C10 N2 H1 0.0000 000.00 000.00 000.00 0.000
|
|
IC C10 N2 C3 H4 0.0000 000.00 000.00 000.00 0.000
|
|
IC N2 C3 C5 H6 0.0000 000.00 000.00 000.00 0.000
|
|
IC C3 C5 C7 H8 0.0000 000.00 000.00 000.00 0.000
|
|
IC C5 C7 C9 C12 0.0000 000.00 000.00 000.00 0.000
|
|
IC N2 C10 C9 C12 0.0000 000.00 000.00 000.00 0.000
|
|
IC C7 C9 C12 O13 0.0000 000.00 000.00 000.00 0.000
|
|
IC C7 C9 C12 N14 0.0000 000.00 000.00 000.00 0.000
|
|
IC O13 C12 N14 H15 0.0000 000.00 000.00 000.00 0.000
|
|
IC O13 C12 N14 H16 0.0000 000.00 000.00 000.00 0.000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI NICH 0.00 ! C6H8N2O, reduced nicotinamide, jjp1/adm jr.
|
|
! checked for consistency with new NA params, adm jr., 9/98
|
|
! note that differences with respect to published results exist
|
|
! due to new NA params
|
|
! HN3 to HN6 atom type switch to maintain proper vdw params, 9/98
|
|
!RING 6 N2 C3 C5 C7 C9 C10
|
|
! H15
|
|
GROUP ! \
|
|
ATOM H1 HGPAM1 0.42 ! H16-N14 H8 H17
|
|
ATOM N2 NG311 -0.69 ! \ \ /
|
|
ATOM C3 CG2D1O -0.06 ! C12 C7
|
|
ATOM H4 HGA4 0.17 ! / \ / \
|
|
ATOM C5 CG2D1 -0.18 ! O13 C9 C5-H6
|
|
ATOM H6 HGA4 0.14 ! || ||
|
|
ATOM C7 CG321 -0.28 ! H11-C10 C3-H4
|
|
ATOM H8 HGA2 0.09 ! \ /
|
|
ATOM H17 HGA2 0.09 ! N2
|
|
ATOM C10 CG2D1O -0.10 ! |
|
|
ATOM H11 HGA4 0.14 ! H1
|
|
ATOM C9 CG2DC1 0.36
|
|
ATOM C12 CG2O1 0.55
|
|
ATOM O13 OG2D1 -0.51
|
|
ATOM N14 NG2S2 -0.72
|
|
ATOM H15 HGP1 0.26 ! trans to O13
|
|
ATOM H16 HGP1 0.32 ! cis to O13
|
|
|
|
BOND N2 H1 N2 C3 C3 H4 C5 H6
|
|
BOND C5 C7 C7 H8 C7 H17 C7 C9 N2 C10
|
|
BOND C10 H11 C9 C12 C12 N14 N14 H15 N14 H16
|
|
DOUBLE C12 O13 C9 C10 C3 C5
|
|
IMPR C3 C5 N2 H4
|
|
IMPR C10 C9 N2 H11
|
|
IMPR C12 C9 N14 O13
|
|
! new IC table by kevo. Deliberately slightly distorted.
|
|
IC C10 C9 C7 C5 0.0000 0.00 10.00 0.00 0.0000
|
|
IC C7 C9 C10 N2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C7 *C9 C12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 C5 C3 0.0000 0.00 -10.00 0.00 0.0000
|
|
IC C10 C9 C12 N14 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 N14 *C12 O13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C12 N14 H15 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C12 H15 *N14 H16 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 N2 *C10 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C3 *N2 H1 0.0000 0.00 175.00 0.00 0.0000
|
|
IC N2 C5 *C3 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C7 *C5 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C9 *C7 H8 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C9 *C7 H17 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI PPI1 -3.00 ! CH3O7P2, Inorganic phosphate, jjp1/adm jr.
|
|
GROUP
|
|
ATOM C1 CG331 -0.17
|
|
ATOM O11 OG303 -0.62
|
|
ATOM P1 PG1 1.50 ! H11
|
|
ATOM O12 OG304 -0.74 ! |
|
|
ATOM O13 OG2P1 -0.82 ! H13--C1--H12
|
|
ATOM O14 OG2P1 -0.82 ! |
|
|
! O11
|
|
ATOM P2 PG2 1.10 ! |
|
|
ATOM O22 OG2P1 -0.90 ! O14==P1==O13 (-)
|
|
ATOM O23 OG2P1 -0.90 ! |
|
|
ATOM O24 OG2P1 -0.90 ! O12
|
|
! |
|
|
ATOM H11 HGA3 0.09 ! (-) O24==P2==O23 (-)
|
|
ATOM H12 HGA3 0.09 ! ||
|
|
ATOM H13 HGA3 0.09 ! O22
|
|
|
|
BOND P1 O11 P1 O12 P1 O13 P1 O14 O11 C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND O12 P2 P2 O22 P2 O23 P2 O24
|
|
IC C1 O11 P1 O12 0.0000 000.00 180.0 000.00 0.0000
|
|
IC O11 O12 *P1 O13 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O11 O12 *P1 O14 0.0000 000.00 -120.0 000.00 0.0000
|
|
IC O11 P1 O12 P2 0.0000 000.00 180.0 000.00 0.0000
|
|
IC P1 O12 P2 O22 0.0000 000.00 0.0 000.00 0.0000
|
|
IC O12 O22 *P2 O23 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O12 O22 *P2 O24 0.0000 000.00 -120.0 000.00 0.0000
|
|
IC P1 O11 C1 H11 0.0000 000.00 180.0 000.00 0.0000
|
|
IC O11 H11 *C1 H12 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O11 H11 *C1 H13 0.0000 000.00 -120.0 000.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI PPI2 -2.00 ! CH4O7P2, Inorganic phosphate, protonated, adm jr.
|
|
! terminal P charges based on neutral
|
|
GROUP ! methylphosphate
|
|
ATOM C1 CG331 -0.17
|
|
ATOM O11 OG303 -0.62
|
|
ATOM P1 PG1 1.46 ! H11
|
|
ATOM O12 OG304 -0.63 ! |
|
|
ATOM O13 OG2P1 -0.83 ! H13--C1--H12
|
|
ATOM O14 OG2P1 -0.83 ! |
|
|
! O11
|
|
ATOM P2 PG1 1.34 ! |
|
|
ATOM O22 OG311 -0.71 ! -0.60 , kevo O14==P1==O13 (-)
|
|
ATOM H22 HGP1 0.44 ! 0.33 , kevo |
|
|
ATOM O23 OG2P1 -0.86 ! |
|
|
ATOM O24 OG2P1 -0.86 ! O12
|
|
! |
|
|
ATOM H11 HGA3 0.09 ! O24==P2==O23 (-)
|
|
ATOM H12 HGA3 0.09 ! |
|
|
ATOM H13 HGA3 0.09 ! O22
|
|
! \
|
|
! H22
|
|
|
|
BOND P1 O11 P1 O12 P1 O13 P1 O14 O11 C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND O12 P2 P2 O22 P2 O23 P2 O24 O22 H22
|
|
! IC Table
|
|
IC C1 O11 P1 O12 0.0000 000.00 180.0 000.00 0.0000
|
|
IC O11 P1 O12 P2 0.0000 000.00 180.0 000.00 0.0000
|
|
IC P1 O12 P2 O22 0.0000 000.00 180.0 000.00 0.0000
|
|
IC C1 O11 P1 O13 0.0000 000.00 60.0 000.00 0.0000
|
|
IC C1 O11 P1 O14 0.0000 000.00 -60.0 000.00 0.0000
|
|
IC P1 O12 P2 O23 0.0000 000.00 60.0 000.00 0.0000
|
|
IC P1 O12 P2 O24 0.0000 000.00 -60.0 000.00 0.0000
|
|
IC P1 O11 C1 H11 0.0000 000.00 180.0 000.00 0.0000
|
|
IC P1 O11 C1 H12 0.0000 000.00 60.0 000.00 0.0000
|
|
IC P1 O11 C1 H13 0.0000 000.00 -60.0 000.00 0.0000
|
|
IC O12 P2 O22 H22 0.0000 000.00 180.0 000.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI AMP -2.00 ! C10H12N5O7P, adenosine monophosphate, jjp1/adm jr.
|
|
! atom names correspond to pdb nomenclature
|
|
GROUP
|
|
ATOM C4' CG3C51 0.11 ! H61 H62
|
|
ATOM H4' HGA1 0.09 ! \ /
|
|
ATOM O4' OG3C51 -0.40 ! N6
|
|
ATOM C1' CG3C51 0.11 ! |
|
|
ATOM H1' HGA1 0.09 ! C6
|
|
GROUP ! // \
|
|
ATOM C5 CG2RC0 0.28 ! N1 C5--N7\\
|
|
ATOM N7 NG2R50 -0.71 ! | || C8-H8
|
|
ATOM C8 CG2R53 0.34 ! C2 C4--N9/
|
|
ATOM H8 HGR52 0.12 ! / \\ / \
|
|
ATOM N9 NG2R51 -0.05 ! H2 N3 \
|
|
! \
|
|
ATOM N1 NG2R62 -0.74 ! \
|
|
ATOM C2 CG2R64 0.50 ! \
|
|
ATOM H2 HGR62 0.13 ! O1A H5' H4' O4' \
|
|
ATOM N3 NG2R62 -0.75 ! | | \ / \ \
|
|
ATOM C4 CG2RC0 0.43 ! O3A=PA-O5'-C5'---C4' C1'
|
|
ATOM C6 CG2R64 0.46 ! | | \ / \
|
|
! O2A H5'' C3'--C2' H1'
|
|
ATOM N6 NG2S3 -0.77 ! / \ / \
|
|
ATOM H61 HGP4 0.38 ! O3' H3' O2' H2''
|
|
ATOM H62 HGP4 0.38 ! | |
|
|
GROUP ! H3T H2'
|
|
ATOM C2' CG3C51 0.14
|
|
ATOM H2'' HGA1 0.09
|
|
ATOM O2' OG311 -0.65
|
|
ATOM H2' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H3' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H3T HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG321 -0.18
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09
|
|
GROUP
|
|
ATOM O5' OG303 -0.40
|
|
ATOM PA PG2 1.10
|
|
ATOM O1A OG2P1 -0.90
|
|
ATOM O2A OG2P1 -0.90
|
|
ATOM O3A OG2P1 -0.90
|
|
|
|
BOND PA O1A PA O2A PA O3A PA O5' O3' H3T
|
|
BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1'
|
|
BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3
|
|
BOND C2 N1 C6 N6
|
|
BOND N6 H61 N6 H62 C6 C5 C5 N7
|
|
BOND C2' C3' C2' O2' O2' H2' C3' O3'
|
|
BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5'
|
|
BOND C5' H5'' C8 H8 C2 H2
|
|
DOUBLE N1 C6 N3 C2 C4 C5 N7 C8
|
|
IMPR C6 C5 N1 N6
|
|
IMPR N6 H62 H61 C6
|
|
DONO H61 N6
|
|
DONO H62 N6
|
|
DONO H2' O2'
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O1A PA
|
|
ACCE O2A PA
|
|
ACCE O3A PA
|
|
ACCE O2'
|
|
ACCE O3'
|
|
ACCE O4'
|
|
ACCE O5'
|
|
IC O5' O3A *PA O1A 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O5' O3A *PA O2A 0.0000 000.00 -120.0 000.00 0.0000
|
|
IC O3A PA O5' C5' 0.0000 000.00 -30.0 000.00 0.0000
|
|
!IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 !Not-so-stable minimum
|
|
IC PA O5' C5' C4' 0.0000 000.00 -110.0 000.00 0.0000
|
|
!IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 !Not-so-stable minimum
|
|
IC O5' C5' C4' C3' 0.0000 000.00 70.0 000.00 0.0000
|
|
IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212
|
|
IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386
|
|
IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160
|
|
IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212
|
|
IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251
|
|
!IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 !144.39 can't be right
|
|
IC O4' C2' *C1' N9 0.0 0.0 120.0 0.0 0.0
|
|
!IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 !clash after fixing N9
|
|
IC O4' C1' N9 C4 0.0 0.0 -150.0 0.0 0.0
|
|
IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212
|
|
IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284
|
|
IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0
|
|
IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0
|
|
IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0
|
|
IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0
|
|
IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0
|
|
IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI ADP -3.00 ! C10H12N5O10P2, adenosine diphosphate, jjp1/adm jr.
|
|
! atom names correspond to pdb nomenclature
|
|
GROUP
|
|
ATOM C4' CG3C51 0.11 ! H61 H62
|
|
ATOM H4' HGA1 0.09 ! \ /
|
|
ATOM O4' OG3C51 -0.40 ! N6
|
|
ATOM C1' CG3C51 0.11 ! |
|
|
ATOM H1' HGA1 0.09 ! C6
|
|
GROUP ! // \
|
|
ATOM C5 CG2RC0 0.28 ! N1 C5--N7\\
|
|
ATOM N7 NG2R50 -0.71 ! | || C8-H8
|
|
ATOM C8 CG2R53 0.34 ! C2 C4--N9/
|
|
ATOM H8 HGR52 0.12 ! / \\ / \
|
|
ATOM N9 NG2R51 -0.05 ! H2 N3 \
|
|
! \
|
|
ATOM N1 NG2R62 -0.74 ! \
|
|
ATOM C2 CG2R64 0.50 ! \
|
|
ATOM H2 HGR62 0.13 ! O3B O1A H5' H4' O4' \
|
|
ATOM N3 NG2R62 -0.75 ! | | | \ / \ \
|
|
ATOM C4 CG2RC0 0.43 ! O1B=PB-O3A--PA-O5'-C5'---C4' C1'
|
|
ATOM C6 CG2R64 0.46 ! | | | \ / \
|
|
! O2B O2A H5'' C3'--C2' H1'
|
|
ATOM N6 NG2S3 -0.77 ! / \ / \
|
|
ATOM H61 HGP4 0.38 ! O3' H3' O2' H2''
|
|
ATOM H62 HGP4 0.38 ! | |
|
|
GROUP ! H3T H2'
|
|
ATOM C2' CG3C51 0.14
|
|
ATOM H2'' HGA1 0.09
|
|
ATOM O2' OG311 -0.65
|
|
ATOM H2' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H3' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H3T HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG321 -0.08
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09
|
|
ATOM O5' OG303 -0.62
|
|
ATOM PA PG1 1.50
|
|
ATOM O1A OG2P1 -0.82
|
|
ATOM O2A OG2P1 -0.82
|
|
ATOM O3A OG304 -0.74
|
|
ATOM PB PG2 1.10
|
|
ATOM O1B OG2P1 -0.90
|
|
ATOM O2B OG2P1 -0.90
|
|
ATOM O3B OG2P1 -0.90
|
|
|
|
BOND PB O3A PB O1B PB O2B PB O3B O3A PA
|
|
BOND PA O1A PA O2A PA O5' O3' H3T
|
|
BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1'
|
|
BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3
|
|
BOND C2 N1 C6 N6
|
|
BOND N6 H61 N6 H62 C6 C5 C5 N7
|
|
BOND C2' C3' C2' O2' O2' H2' C3' O3'
|
|
BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5'
|
|
BOND C5' H5'' C8 H8 C2 H2
|
|
DOUBLE N1 C6 N3 C2 C4 C5 N7 C8
|
|
IMPR C6 C5 N1 N6
|
|
IMPR N6 H62 H61 C6
|
|
DONO H61 N6
|
|
DONO H62 N6
|
|
DONO H2' O2'
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O1A PA
|
|
ACCE O2A PA
|
|
ACCE O2'
|
|
ACCE O3'
|
|
ACCE O4'
|
|
ACCE O5'
|
|
ACCE O3A
|
|
ACCE O3B
|
|
ACCE O2B
|
|
ACCE O1B
|
|
IC PA O3A PB O3B 0.0000 000.00 180.0 000.00 0.0000
|
|
IC PB O3A PA O5' 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O5' O3A *PA O1A 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O5' O3A *PA O2A 0.0000 000.00 -120.0 000.00 0.0000
|
|
IC O3A O3B *PB O1B 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O3A O3B *PB O2B 0.0000 000.00 -120.0 000.00 0.0000
|
|
IC O3A PA O5' C5' 0.0000 000.00 -30.0 000.00 0.0000
|
|
!IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 !Not-so-stable minimum
|
|
IC PA O5' C5' C4' 0.0000 000.00 -110.0 000.00 0.0000
|
|
!IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 !Not-so-stable minimum
|
|
IC O5' C5' C4' C3' 0.0000 000.00 70.0 000.00 0.0000
|
|
IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212
|
|
IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386
|
|
IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160
|
|
IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212
|
|
IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251
|
|
!IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 !144.39 can't be right
|
|
IC O4' C2' *C1' N9 0.0 0.0 120.0 0.0 0.0
|
|
!IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 !clash after fixing N9
|
|
IC O4' C1' N9 C4 0.0 0.0 -150.0 0.0 0.0
|
|
IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212
|
|
IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284
|
|
IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0
|
|
IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0
|
|
IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0
|
|
IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0
|
|
IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0
|
|
IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI ATP -4.00 ! C10H12N5O13P3, adenosine triphosphate , jjp1/adm jr.
|
|
!atom names correspond to pdb nomenclature
|
|
|
|
GROUP
|
|
ATOM C4' CG3C51 0.11 ! H61 H62
|
|
ATOM H4' HGA1 0.09 ! \ /
|
|
ATOM O4' OG3C51 -0.40 ! N6
|
|
ATOM C1' CG3C51 0.11 ! |
|
|
ATOM H1' HGA1 0.09 ! C6
|
|
GROUP ! // \
|
|
ATOM C5 CG2RC0 0.28 ! N1 C5--N7\\
|
|
ATOM N7 NG2R50 -0.71 ! | || C8-H8
|
|
ATOM C8 CG2R53 0.34 ! C2 C4--N9/
|
|
ATOM H8 HGR52 0.12 ! / \\ / \
|
|
ATOM N9 NG2R51 -0.05 ! H2 N3 \
|
|
! \
|
|
ATOM N1 NG2R62 -0.74 ! \
|
|
ATOM C2 CG2R64 0.50 ! \
|
|
ATOM H2 HGR62 0.13 ! (-)O3G O2B O1A H5' H4' O4' \
|
|
ATOM N3 NG2R62 -0.75 ! | | | | \ / \ \
|
|
ATOM C4 CG2RC0 0.43 !O1G=PG-O3B-PB-O3A-PA-O5'-C5'---C4' C1'
|
|
ATOM C6 CG2R64 0.46 ! | | | | \ / \
|
|
! (-)O2G (-)O1B (-)O2A H5'' C3'--C2' H1'
|
|
ATOM N6 NG2S3 -0.77 ! / \ / \
|
|
ATOM H61 HGP4 0.38 ! O3' H3' O2' H2''
|
|
ATOM H62 HGP4 0.38 ! | |
|
|
GROUP ! H3T H2'
|
|
ATOM C2' CG3C51 0.14
|
|
ATOM H2'' HGA1 0.09
|
|
ATOM O2' OG311 -0.65
|
|
ATOM H2' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H3' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H3T HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG321 -0.08
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09
|
|
ATOM O5' OG303 -0.62
|
|
ATOM PA PG1 1.50
|
|
ATOM O1A OG2P1 -0.82
|
|
ATOM O2A OG2P1 -0.82
|
|
ATOM O3A OG304 -0.74
|
|
ATOM PB PG1 1.50
|
|
ATOM O1B OG2P1 -0.82
|
|
ATOM O2B OG2P1 -0.82
|
|
ATOM O3B OG304 -0.86 ! charge adjusted to yield total triP of -4.0
|
|
ATOM PG PG2 1.10
|
|
ATOM O1G OG2P1 -0.90
|
|
ATOM O2G OG2P1 -0.90
|
|
ATOM O3G OG2P1 -0.90
|
|
|
|
BOND O5' C5' O5' PA PA O1A PA O2A PA O3A
|
|
BOND O3A PB PB O1B PB O2B PB O3B O3B PG
|
|
BOND PG O1G PG O2G PG O3G
|
|
BOND C5' C4' C4' O4' C4' C3' O4' C1'
|
|
BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3
|
|
BOND C2 N1 C6 N6
|
|
BOND N6 H61 N6 H62 C6 C5 C5 N7
|
|
BOND C2' C3' C2' O2' O2' H2' C3' O3' O3' H3T
|
|
BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5'
|
|
BOND C5' H5'' C8 H8 C2 H2
|
|
DOUBLE N1 C6 N3 C2 C4 C5 N7 C8
|
|
IMPR C6 C5 N1 N6
|
|
IMPR N6 H62 H61 C6
|
|
DONO H61 N6
|
|
DONO H62 N6
|
|
DONO H2' O2'
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O1A PA
|
|
ACCE O2A PA
|
|
ACCE O2'
|
|
ACCE O3'
|
|
ACCE O4'
|
|
ACCE O5'
|
|
ACCE O3A
|
|
ACCE O2B
|
|
ACCE O1B
|
|
ACCE O3B
|
|
ACCE O3G
|
|
ACCE O1G
|
|
ACCE O2G
|
|
IC PA O3A PB O3B 0.0000 000.00 180.0 000.00 0.0000
|
|
IC PB O3A PA O5' 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O5' O3A *PA O1A 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O5' O3A *PA O2A 0.0000 000.00 -120.0 000.00 0.0000
|
|
IC O3A O3B *PB O1B 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O3A O3B *PB O2B 0.0000 000.00 -120.0 000.00 0.0000
|
|
IC O3A PB O3B PG 0.0000 000.00 150.0 000.00 0.0000
|
|
IC PB O3B PG O1G 0.0000 000.00 150.0 000.00 0.0000
|
|
IC O3B O1G *PG O2G 0.0000 000.00 120.0 000.00 0.0000
|
|
IC O3B O1G *PG O3G 0.0000 000.00 -120.0 000.00 0.0000
|
|
IC O3A PA O5' C5' 0.0000 000.00 -30.0 000.00 0.0000
|
|
!IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 !Not-so-stable minimum
|
|
IC PA O5' C5' C4' 0.0000 000.00 -110.0 000.00 0.0000
|
|
!IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 !Not-so-stable minimum
|
|
IC O5' C5' C4' C3' 0.0000 000.00 70.0 000.00 0.0000
|
|
IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212
|
|
IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386
|
|
IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160
|
|
IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212
|
|
IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251
|
|
!IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 !144.39 can't be right
|
|
IC O4' C2' *C1' N9 0.0 0.0 120.0 0.0 0.0
|
|
!IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 !clash after fixing N9
|
|
IC O4' C1' N9 C4 0.0 0.0 -150.0 0.0 0.0
|
|
IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212
|
|
IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284
|
|
IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0
|
|
IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0
|
|
IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0
|
|
IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0
|
|
IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0
|
|
IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
PRES 5DP -3.00 ! patch to create 5' diphosphate on nucleotides, jjp1/adm jr.
|
|
! as in ADP, use in generate statement
|
|
GROUP
|
|
ATOM C5' CG321 -0.08
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09
|
|
ATOM O5' OG303 -0.62
|
|
ATOM P PG1 1.50
|
|
ATOM O1P OG2P1 -0.82
|
|
ATOM O2P OG2P1 -0.82
|
|
ATOM O13 OG304 -0.74
|
|
ATOM P2 PG2 1.10
|
|
ATOM O21 OG2P1 -0.90
|
|
ATOM O22 OG2P1 -0.90
|
|
ATOM O23 OG2P1 -0.90
|
|
|
|
BOND P O13 O13 P2
|
|
BOND P2 O21 P2 O22 P2 O23
|
|
ACCE O13
|
|
ACCE O21
|
|
ACCE O22
|
|
ACCE O23
|
|
IC C5' O5' P O13 0.0000 000.00 180.0 000.00 0.0000
|
|
IC O5' P O13 P2 0.0000 000.00 180.0 000.00 0.0000
|
|
IC P O13 P2 O21 0.0000 000.00 180.0 000.00 0.0000
|
|
IC P O13 P2 O22 0.0000 000.00 60.0 000.00 0.0000
|
|
IC P O13 P2 O23 0.0000 000.00 -60.0 000.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NAD -1.00 ! C21H26N7O14P2, oxidized nicotinamide adenine dinucleotide, jjp1/adm jr.
|
|
! atom names correspond to pdb nomenclature
|
|
! checked for consistency with new NA params, adm jr., 9/98
|
|
! note that differences with respect to published results exist
|
|
! due to new NA params
|
|
GROUP
|
|
ATOM AC4' CG3C51 0.11 ! AH61 AH62
|
|
ATOM AH4' HGA1 0.09 ! \ /
|
|
ATOM AO4' OG3C51 -0.40 ! AN6
|
|
ATOM AC1' CG3C51 0.11 ! |
|
|
ATOM AH1' HGA1 0.09 ! AC6
|
|
GROUP ! // \
|
|
ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\
|
|
ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8
|
|
ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/
|
|
ATOM AH8 HGR52 0.12 ! / \\ / \
|
|
ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \
|
|
! \
|
|
ATOM AN1 NG2R62 -0.74 ! \
|
|
ATOM AC2 CG2R64 0.50 ! \
|
|
ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \
|
|
ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \
|
|
ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1'
|
|
ATOM AC6 CG2R64 0.46 ! \ | | | \ / \
|
|
! \ NO2 AO2 AH5' AC3'-AC2' AH1'
|
|
ATOM AN6 NG2S3 -0.77 ! \ / \ / \
|
|
ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2'
|
|
ATOM AH62 HGP4 0.38 ! \ | |
|
|
GROUP ! \ AH3T AH2T
|
|
ATOM AC2' CG3C51 0.14 ! \ NH71
|
|
ATOM AH2' HGA1 0.09 ! \ \
|
|
ATOM AO2' OG311 -0.65 ! \ NH72-NN7 NH4
|
|
ATOM AH2T HGP1 0.42 ! \ \ |
|
|
GROUP ! \ NC7 NC4
|
|
ATOM AC3' CG3C51 0.14 ! \ // \ / \\
|
|
ATOM AH3' HGA1 0.09 ! \ NO7 NC3 NC5-NH5
|
|
ATOM AO3' OG311 -0.65 ! \ || |
|
|
ATOM AH3T HGP1 0.42 ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6
|
|
GROUP ! \ | \ / \ \+//
|
|
ATOM AC5' CG321 -0.08 ! NC5'--NC4' NC1'---------NN1
|
|
ATOM AH5' HGA2 0.09 ! | \ / \
|
|
ATOM AH5S HGA2 0.09 ! NH5' NC3'-NC2'NH1'
|
|
ATOM AP PG1 1.50 ! / \ / \
|
|
ATOM AO1 OG2P1 -0.82 ! NO3' NH3'NO2'NH2'
|
|
ATOM AO2 OG2P1 -0.82 ! | |
|
|
ATOM AO5' OG303 -0.62 ! NH3T NH2T
|
|
ATOM O3 OG304 -0.68
|
|
ATOM NP PG1 1.50
|
|
ATOM NO1 OG2P1 -0.82
|
|
ATOM NO2 OG2P1 -0.82
|
|
ATOM NO5' OG303 -0.62
|
|
ATOM NC5' CG321 -0.08
|
|
ATOM NH5S HGA2 0.09
|
|
ATOM NH5' HGA2 0.09
|
|
GROUP
|
|
ATOM NC2' CG3C51 0.14
|
|
ATOM NH2' HGA1 0.09
|
|
ATOM NO2' OG311 -0.65
|
|
ATOM NH2T HGP1 0.42
|
|
GROUP
|
|
ATOM NC3' CG3C51 0.14
|
|
ATOM NH3' HGA1 0.09
|
|
ATOM NO3' OG311 -0.65
|
|
ATOM NH3T HGP1 0.42
|
|
GROUP
|
|
ATOM NC1' CG3C53 0.11
|
|
ATOM NH1' HGA1 0.09
|
|
ATOM NC4' CG3C51 0.11
|
|
ATOM NH4' HGA1 0.09
|
|
ATOM NO4' OG3C51 -0.40
|
|
GROUP
|
|
ATOM NN1 NG2R61 -0.07
|
|
ATOM NC6 CG2R62 0.16
|
|
ATOM NH6 HGR63 0.19
|
|
ATOM NC5 CG2R62 -0.10
|
|
ATOM NH5 HGR63 0.16
|
|
ATOM NC4 CG2R62 -0.05
|
|
ATOM NH4 HGR63 0.16
|
|
ATOM NC3 CG2R62 0.05
|
|
ATOM NC2 CG2R62 0.18
|
|
ATOM NH2 HGR63 0.16
|
|
ATOM NC7 CG2O1 0.68
|
|
ATOM NO7 OG2D1 -0.40
|
|
ATOM NN7 NG2S2 -0.82
|
|
ATOM NH71 HGP1 0.34 ! trans to amide O
|
|
ATOM NH72 HGP1 0.36 ! cis to amide O
|
|
|
|
BOND AN1 AC2 AN3 AC4 AC5 AC6
|
|
BOND AC6 AN6 AC5 AN7 AC8 AN9
|
|
BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8
|
|
DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8
|
|
BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4'
|
|
BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T AC2' AH2'
|
|
BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5'
|
|
BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1
|
|
BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2
|
|
BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4'
|
|
BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4'
|
|
BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3'
|
|
BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2
|
|
BOND NC3 NC4 NC5 NC6
|
|
BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71
|
|
BOND NN7 NH72 NC4 NH4 NC5 NH5 NC6 NH6
|
|
DOUBLE NC2 NC3 NC4 NC5 NC6 NN1
|
|
IMPR AC6 AC5 AN1 AN6
|
|
IMPR AN6 AH62 AH61 AC6
|
|
IMPR NC7 NC3 NN7 NO7
|
|
DONO AH61 AN6
|
|
DONO AH62 AN6
|
|
DONO AH2T AO2'
|
|
DONO AH3T AO3'
|
|
ACCE AN1
|
|
ACCE AN3
|
|
ACCE AN7
|
|
ACCE AO4'
|
|
ACCE AO2'
|
|
ACCE AO3'
|
|
ACCE AO5'
|
|
ACCE AO1 AP
|
|
ACCE AO2 AP
|
|
ACCE O3
|
|
ACCE NO1 NP
|
|
ACCE NO2 NP
|
|
ACCE NO5'
|
|
ACCE NO4'
|
|
ACCE NO3'
|
|
ACCE NO2'
|
|
ACCE NO7
|
|
DONO NH2T NO2'
|
|
DONO NH3T NO3'
|
|
DONO NH71 NN7
|
|
DONO NH72 NN7
|
|
IC AP O3 NP NO5' 1.4863 65.28 -169.00 98.59 1.5977
|
|
IC AC5' AO5' AP O3 1.4232 127.31 -165.10 103.27 1.4863
|
|
IC AC5' AO5' AP AO2 1.4232 127.31 73.33 111.48 1.4836
|
|
IC AH5S AC5' AC4' AC3' 0.9935 120.00 -58.20 111.58 1.6942
|
|
IC AP O3 NP NO1 1.4863 65.28 78.51 108.97 1.4756
|
|
IC AP O3 NP NO2 1.4863 65.28 -54.29 112.88 1.4636
|
|
IC AP AO5' AC5' AC4' 1.5901 127.31 121.29 111.63 1.5491
|
|
IC AO1 AP AO5' AC5' 1.5901 127.31 121.29 127.31 1.4232
|
|
IC AO5' AC5' AC4' AC3' 1.4232 111.63 -58.20 111.58 1.6942
|
|
IC AC5' AC4' AC3' AO3' 1.5491 111.58 128.42 114.19 1.4337
|
|
IC AH3T AO3' AC3' AC4' 0.9671 98.77 147.40 114.19 1.6942
|
|
IC AO4' AC3' *AC4 AC5' 1.8868 112.95 -118.10 111.58 1.5491
|
|
IC AC2' AC4' *AC3' AO3' 1.5097 93.22 -117.72 114.19 1.4337
|
|
IC AC4' AC3' AC2' AC1' 1.6942 93.22 -12.93 117.82 1.5415
|
|
IC AC3' AC2' AC1' AN9 1.5097 117.82 135.56 115.01 1.4847
|
|
IC AO4' AC1' AN9 AC4 1.3646 95.44 -90.72 125.96 1.4013
|
|
IC AC1' AC4 *AN9 AC8 1.4847 125.96 -176.52 105.34 1.3777
|
|
IC AC4 AN9 AC8 AN7 1.4013 105.34 -0.07 114.01 1.3282
|
|
IC AC8 AN9 AC4 AC5 1.3777 105.34 0.11 105.06 1.3782
|
|
IC AC8 AN7 AC5 AC6 1.3282 103.21 -179.92 130.78 1.4146
|
|
IC AN7 AC5 AC6 AN1 1.3814 130.78 -179.94 117.85 1.3482
|
|
IC AC5 AC6 AN1 AC2 1.4146 117.85 -0.14 118.87 1.3300
|
|
IC AN9 AC5 *AC4 AN3 1.4013 105.06 -179.67 126.14 1.3648
|
|
IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419
|
|
IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912
|
|
IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978
|
|
IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419
|
|
IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912
|
|
IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978
|
|
IC AN9 AN7 *AC8 AH8 1.3777 114.01 -179.37 126.34 1.0962
|
|
IC AN1 AN3 *AC2 AH2 1.3300 129.42 179.97 114.82 1.0928
|
|
IC AC1' AC3' *AC2 AO2' 1.5415 117.82 -145.06 114.13 1.4294
|
|
IC AH2' AO2' AC2' AC3' 2.0386 31.12 -93.63 114.13 1.5097
|
|
IC AH2T AO2' AC2' AC3' 0.9953 99.36 -93.63 114.13 1.5097
|
|
IC AO4' AC2' *AC1' AH1' 1.3646 120.77 -114.99 109.65 1.1105
|
|
IC AC1' AC3' *AC2 AH2' 1.5415 117.82 108.23 86.44 1.0999
|
|
IC AC2' AC4' *AC3' AH3' 1.5097 93.22 117.28 111.94 1.1110
|
|
IC AC3' AO4' *AC4 AH4' 1.6942 112.95 -140.26 57.99 1.0000
|
|
IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111
|
|
IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111
|
|
IC NC5' NO5' NP NO2 1.4451 128.40 -49.72 108.83 1.4636
|
|
IC NH5S NC5' NO5' NP 1.1110 109.50 115.00 128.40 1.5977
|
|
IC NH5' NC5' NO5' NP 1.1110 109.50 -115.00 128.40 1.5977
|
|
IC NP NO5' NC5' NC4' 1.5977 128.40 0.00 110.10 1.5160
|
|
IC NO5' NC5' NC4' NC3' 1.4451 110.10 0.00 108.50 1.5160
|
|
IC NC5' NC4' NC3' NC2' 1.5160 108.50 0.00 111.00 1.5160
|
|
IC NC4' NC3' NC2' NC1' 1.5160 111.00 0.00 105.50 1.5270
|
|
IC NC3' NC2' NC1' NO4' 1.5160 105.50 0.00 105.00 1.4100
|
|
IC NC2' NC1' NO4' NC4' 1.5270 105.00 0.00 117.86 1.4712
|
|
IC NO2' NC2' NC1' NO4' 1.4200 110.10 180.00 105.00 1.4100
|
|
IC NH2T NO2' NC2' NC1' 0.9600 106.00 180.00 110.10 1.5270
|
|
IC NO4' NC2' *NC1' NH1' 1.4100 105.00 -115.00 110.10 1.1110
|
|
IC NC1' NC3' *NC2 NH2' 1.5270 105.50 115.00 110.10 1.1110
|
|
IC NC2' NC4' *NC3 NH3' 1.5160 111.00 115.00 110.10 1.1110
|
|
IC NC3' NO4' *NC4 NH4' 1.5160 100.64 -115.00 107.24 1.1110
|
|
IC NC4' NO5' *NC5 NH5' 1.5160 110.10 -115.00 109.50 1.1110
|
|
IC NC4' NO5' *NC5 NH5S 1.5160 110.10 115.00 109.50 1.1110
|
|
IC NC3' NC2' NC1' NN1 1.5160 105.50 0.00 113.70 1.4800
|
|
IC NO3' NC3' NC2' NC1' 1.4200 110.10 180.00 105.50 1.5270
|
|
IC NH3T NO3' NC3' NC2' 0.9600 106.00 180.00 110.10 1.5160
|
|
IC NC2' NC1' NN1 NC2 1.5270 113.70 0.00 121.70 1.3150
|
|
IC NC1' NN1 NC2 NC3 1.4800 121.70 0.00 122.00 1.3500
|
|
IC NN1 NC2 NC3 NC4 1.3150 122.00 0.00 118.00 1.3600
|
|
IC NC2 NC3 NC4 NC5 1.3500 118.00 0.00 118.00 1.3600
|
|
IC NC3 NC4 NC5 NC6 1.3600 118.00 0.00 118.00 1.3500
|
|
IC NC4 NC5 NC6 NN1 1.3600 118.00 0.00 124.51 1.2199
|
|
IC NC5 NC6 NN1 NC2 1.3500 124.51 0.00 119.49 1.3150
|
|
IC NN1 NC2 NC3 NC7 1.3150 122.00 0.00 131.80 1.4800
|
|
IC NC2 NC3 NC7 NO7 1.3500 131.80 0.00 118.50 1.2300
|
|
IC NC2 NC3 NC7 NN7 1.3500 131.80 0.00 113.00 1.3600
|
|
IC NO7 NC7 NN7 NH71 1.2300 120.00 180.00 120.00 1.0000
|
|
IC NO7 NC7 NN7 NH72 1.2300 120.00 0.00 120.00 1.0000
|
|
IC NC2 NC3 NC4 NH4 1.3500 118.00 0.00 121.00 1.0900
|
|
IC NC3 NC4 NC5 NH5 1.3600 118.00 0.00 119.00 1.0900
|
|
IC NC4 NC5 NC6 NH6 1.3600 118.00 0.00 120.50 1.0900
|
|
IC NC6 NN1 NC2 NH2 1.2199 119.49 0.00 117.50 1.0900
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI NADH -2.00 ! C21H27N7O14P2, reduced nicotinamide adenine dinucleotide, jjp1/adm jr.
|
|
! atom names correspond to pdb nomenclature
|
|
! checked for consistency with new NA params, adm jr., 9/98
|
|
! note that differences with respect to published results exist
|
|
! due to new NA params
|
|
|
|
GROUP
|
|
ATOM AC4' CG3C51 0.11 ! AH61 AH62
|
|
ATOM AH4' HGA1 0.09 ! \ /
|
|
ATOM AO4' OG3C51 -0.40 ! AN6
|
|
ATOM AC1' CG3C51 0.11 ! |
|
|
ATOM AH1' HGA1 0.09 ! AC6
|
|
GROUP ! // \
|
|
ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\
|
|
ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8
|
|
ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/
|
|
ATOM AH8 HGR52 0.12 ! / \\ / \
|
|
ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \
|
|
! \
|
|
ATOM AN1 NG2R62 -0.74 ! \
|
|
ATOM AC2 CG2R64 0.50 ! \
|
|
ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \
|
|
ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \
|
|
ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1'
|
|
ATOM AC6 CG2R64 0.46 ! \ | | | \ / \
|
|
! \ NO2 AO2 AH5' AC3'-AC2' AH1'
|
|
ATOM AN6 NG2S3 -0.77 ! \ / \ / \
|
|
ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2'
|
|
ATOM AH62 HGP4 0.38 ! \ | |
|
|
GROUP ! \ AH3T AH2T
|
|
ATOM AC2' CG3C51 0.14 ! \ NH71
|
|
ATOM AH2' HGA1 0.09 ! \ \
|
|
ATOM AO2' OG311 -0.65 ! \ NH72-NN7 NH4 NH42
|
|
ATOM AH2T HGP1 0.42 ! \ \ \ /
|
|
GROUP ! \ NC7 NC4
|
|
ATOM AC3' CG3C51 0.14 ! \ / \ / \
|
|
ATOM AH3' HGA1 0.09 ! \ NO7 NC3 NC5-NH5
|
|
ATOM AO3' OG311 -0.65 ! \ || ||
|
|
ATOM AH3T HGP1 0.42 ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6
|
|
GROUP ! \ | \ / \ \ /
|
|
ATOM AC5' CG321 -0.08 ! NC5'--NC4' NC1'---------NN1
|
|
ATOM AH5' HGA2 0.09 ! | \ / \
|
|
ATOM AH5S HGA2 0.09 ! NH5' NC3'-NC2'NH1'
|
|
ATOM AP PG1 1.50 ! / \ / \
|
|
ATOM AO1 OG2P1 -0.82 ! NO3' NH3'NO2'NH2'
|
|
ATOM AO2 OG2P1 -0.82 ! | |
|
|
ATOM AO5' OG303 -0.62 ! NH3T NH2T
|
|
ATOM O3 OG304 -0.68
|
|
ATOM NP PG1 1.50
|
|
ATOM NO1 OG2P1 -0.82
|
|
ATOM NO2 OG2P1 -0.82
|
|
ATOM NO5' OG303 -0.62
|
|
ATOM NC5' CG321 -0.08
|
|
ATOM NH5S HGA2 0.09
|
|
ATOM NH5' HGA2 0.09
|
|
GROUP
|
|
ATOM NC2' CG3C51 0.14
|
|
ATOM NH2' HGA1 0.09
|
|
ATOM NO2' OG311 -0.65
|
|
ATOM NH2T HGP1 0.42
|
|
GROUP
|
|
ATOM NC3' CG3C51 0.14
|
|
ATOM NH3' HGA1 0.09
|
|
ATOM NO3' OG311 -0.65
|
|
ATOM NH3T HGP1 0.42
|
|
GROUP
|
|
ATOM NC1' CG3C51 0.11
|
|
ATOM NH1' HGA1 0.09
|
|
ATOM NC4' CG3C51 0.11
|
|
ATOM NH4' HGA1 0.09
|
|
ATOM NO4' OG3C51 -0.40
|
|
GROUP
|
|
ATOM NN1 NG301 -0.27 !N2
|
|
ATOM NC6 CG2D1O -0.06 !C3
|
|
ATOM NH6 HGA4 0.17 !H4
|
|
ATOM NC5 CG2D1 -0.18 !C5
|
|
ATOM NH5 HGA4 0.14 !H6
|
|
ATOM NC4 CG321 -0.28 !C7
|
|
ATOM NH4 HGA2 0.09 !H8
|
|
ATOM NH42 HGA2 0.09 !H17
|
|
ATOM NC3 CG2DC1 0.36 !C9
|
|
ATOM NC2 CG2D1O -0.10 !C10
|
|
ATOM NH2 HGA4 0.14 !H11
|
|
ATOM NC7 CG2O1 0.55 !C12
|
|
ATOM NO7 OG2D1 -0.51 !O13
|
|
ATOM NN7 NG2S2 -0.72 !N14
|
|
ATOM NH71 HGP1 0.26 !H15 ! trans to amide O
|
|
ATOM NH72 HGP1 0.32 !H16 ! cis to amide O
|
|
|
|
BOND AN1 AC2 AN3 AC4 AC5 AC6
|
|
BOND AC6 AN6 AC5 AN7 AC8 AN9
|
|
BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8
|
|
DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8
|
|
BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4'
|
|
BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T AC2' AH2'
|
|
BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5'
|
|
BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1
|
|
BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2
|
|
BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4'
|
|
BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4'
|
|
BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3'
|
|
BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2
|
|
BOND NC3 NC4 NC4 NC5 NC6 NN1
|
|
BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71
|
|
BOND NN7 NH72 NC4 NH4 NC4 NH42 NC5 NH5 NC6 NH6
|
|
DOUBLE NC2 NC3 NC5 NC6
|
|
IMPR AC6 AC5 AN1 AN6
|
|
IMPR AN6 AH62 AH61 AC6
|
|
IMPR NC6 NC5 NN1 NH6
|
|
IMPR NC2 NC3 NN1 NH2
|
|
IMPR NC7 NC3 NN7 NO7
|
|
DONO AH61 AN6
|
|
DONO AH62 AN6
|
|
DONO AH2T AO2'
|
|
DONO AH3T AO3'
|
|
ACCE AN1
|
|
ACCE AN3
|
|
ACCE AN7
|
|
ACCE AO4'
|
|
ACCE AO2'
|
|
ACCE AO3'
|
|
ACCE AO5'
|
|
ACCE AO1 AP
|
|
ACCE AO2 AP
|
|
ACCE O3
|
|
ACCE NO1 NP
|
|
ACCE NO2 NP
|
|
ACCE NO5'
|
|
ACCE NO4'
|
|
ACCE NO3'
|
|
ACCE NO2'
|
|
ACCE NO7
|
|
DONO NH2T NO2'
|
|
DONO NH3T NO3'
|
|
DONO NH71 NN7
|
|
DONO NH72 NN7
|
|
! IC table was beyond repair ==> replaced (kevo)
|
|
IC AP O3 NP NO5' 1.6011 92.88 167.64 96.12 1.6600
|
|
IC AP O3 NP NO1 1.6011 92.88 62.12 118.93 1.5360
|
|
IC AP O3 NP NO2 1.6011 92.88 -85.34 112.47 1.5263
|
|
IC NP O3 AP AO5' 1.6074 92.88 169.27 93.16 1.6636
|
|
IC O3 AO5' *AP AO1 1.6011 93.16 -115.15 102.32 1.5255
|
|
IC O3 AO5' *AP AO2 1.6011 93.16 120.82 100.53 1.5378
|
|
IC O3 AP AO5' AC5' 1.6011 93.16 -65.25 117.89 1.4434
|
|
IC AP AO5' AC5' AC4' 1.6636 117.89 -111.08 111.72 1.5437
|
|
IC AC4' AO5' *AC5' AH5' 1.5437 111.72 121.91 113.03 1.1186
|
|
IC AC4' AO5' *AC5' AH5S 1.5437 111.72 -120.24 108.95 1.1118
|
|
IC AO5' AC5' AC4' AC3' 1.4434 111.72 32.23 115.30 1.5403
|
|
IC AC5' AC4' AC3' AO3' 1.5437 115.30 82.44 113.07 1.4340
|
|
IC AH3T AO3' AC3' AC4' 0.9956 102.19 -78.33 113.07 1.5403
|
|
IC AO4' AC3' *AC4' AC5' 1.4436 105.34 -122.02 115.30 1.5437
|
|
IC AC2' AC4' *AC3' AO3' 1.5312 103.02 -124.10 113.07 1.4340
|
|
IC AC4' AC3' AC2' AC1' 1.5403 103.02 34.98 101.18 1.5414
|
|
IC AC3' AC2' AC1' AN9 1.5312 101.18 88.32 111.78 1.4609
|
|
IC AO4' AC1' AN9 AC4 1.4336 105.95 -149.10 127.35 1.3682
|
|
IC AC1' AC4 *AN9 AC8 1.4609 127.35 179.89 106.85 1.3818
|
|
IC AC4 AN9 AC8 AN7 1.3682 106.85 0.34 112.92 1.3338
|
|
IC AC8 AN9 AC4 AC5 1.3818 106.85 -0.12 105.55 1.3970
|
|
IC AC8 AN7 AC5 AC6 1.3338 103.64 -179.39 132.41 1.4083
|
|
IC AN7 AC5 AC6 AN1 1.3924 132.41 179.90 118.87 1.3616
|
|
IC AC5 AC6 AN1 AC2 1.4083 118.87 -0.29 119.53 1.3626
|
|
IC AN9 AC5 *AC4 AN3 1.3682 105.55 -179.81 125.91 1.3450
|
|
IC AC5 AN1 *AC6 AN6 1.4083 118.87 179.60 117.11 1.3448
|
|
IC AN1 AC6 AN6 AH61 1.3616 117.11 -176.96 119.87 0.9980
|
|
IC AH61 AC6 *AN6 AH62 0.9980 119.87 174.83 117.95 0.9930
|
|
IC AN9 AN7 *AC8 AH8 1.3818 112.92 -179.84 125.33 1.0978
|
|
IC AN1 AN3 *AC2 AH2 1.3626 125.37 -179.78 117.21 1.0932
|
|
IC AO4' AC2' *AC1' AH1' 1.4336 107.49 -118.51 111.70 1.1012
|
|
IC AC1' AC3' *AC2' AH2' 1.5414 101.18 120.60 111.56 1.0994
|
|
IC AC2' AC4' *AC3' AH3' 1.5312 103.02 114.75 109.97 1.1020
|
|
IC AC3' AO4' *AC4' AH4' 1.5403 105.34 -116.63 105.95 1.1009
|
|
IC NC5' NO5' NP NO2 1.4353 125.45 -110.33 103.18 1.5263
|
|
IC NP NO5' NC5' NC4' 1.6600 125.45 -100.01 114.36 1.5573
|
|
IC NO5' NC5' NC4' NC3' 1.4353 114.36 42.03 115.36 1.5403
|
|
IC NC5' NC4' NC3' NC2' 1.5573 115.36 -91.03 101.62 1.5376
|
|
IC NC4' NC3' NC2' NC1' 1.5403 101.62 -39.21 100.72 1.5399
|
|
IC NC3' NC2' NC1' NO4' 1.5376 100.72 35.40 105.65 1.4395
|
|
IC NO2' NC2' NC1' NO4' 1.4392 115.62 158.69 105.65 1.4395
|
|
IC NH2T NO2' NC2' NC1' 0.9686 102.30 157.15 115.62 1.5399
|
|
IC NO4' NC2' *NC1' NH1' 1.4395 105.65 -114.11 109.56 1.1015
|
|
IC NC1' NC3' *NC2 NH2' 2.4605 9.08 131.65 26.20 3.7695
|
|
IC NC2' NC4' *NC3 NH3' 4.7247 22.53 -7.48 17.99 6.8615
|
|
IC NC3' NO4' *NC4 NH4' 6.4634 19.31 -56.73 2.93 7.0769
|
|
IC NC4' NO5' *NC5 NH5' 5.1412 29.29 35.30 14.10 6.2151
|
|
IC NC4' NO5' *NC5 NH5S 5.1412 29.29 55.33 24.87 4.9161
|
|
IC NC3' NC2' NC1' NN1 1.5376 100.72 153.61 113.06 1.4871
|
|
IC NO3' NC3' NC2' NC1' 1.4390 111.69 79.56 100.72 1.5399
|
|
IC NH3T NO3' NC3' NC2' 0.9633 102.31 55.04 111.69 1.5376
|
|
IC NC2' NC1' NN1 NC2 1.5399 113.06 115.33 119.55 1.3595
|
|
IC NC1' NN1 NC2 NC3 1.4871 119.55 179.60 123.83 1.3763
|
|
IC NN1 NC2 NC3 NC4 1.3595 123.83 5.03 118.94 1.5428
|
|
IC NC2 NC3 NC4 NC5 1.3763 118.94 -6.70 111.53 1.5189
|
|
IC NC3 NC4 NC5 NC6 1.5428 111.53 5.08 122.32 1.3550
|
|
IC NN1 NC2 NC3 NC7 1.3595 123.83 -158.70 118.33 1.5212
|
|
IC NC2 NC3 NC7 NO7 1.3763 118.33 -160.59 120.47 1.2354
|
|
IC NC2 NC3 NC7 NN7 1.3763 118.33 20.47 119.04 1.3683
|
|
IC NO7 NC7 NN7 NH71 1.2354 120.48 -176.29 120.56 0.9982
|
|
IC NO7 NC7 NN7 NH72 1.2354 120.48 0.52 116.91 0.9963
|
|
IC NC2 NC3 NC4 NH4 1.3763 118.94 -136.51 113.66 1.1068
|
|
IC NC2 NC3 NC4 NH42 1.3763 118.94 108.33 105.96 1.1115
|
|
IC NC3 NC4 NC5 NH5 1.5428 111.53 -149.76 116.93 1.0907
|
|
IC NC4 NC5 NC6 NH6 1.5189 122.32 179.97 119.29 1.0969
|
|
IC NC6 NN1 NC2 NH2 1.3589 121.05 177.95 116.69 1.0900
|
|
IC AC1' AC3' *AC2' AO2' 1.5414 101.18 -118.90 110.89 1.4319
|
|
IC AC3' AC2' AO2' AH2T 1.5312 110.89 -28.83 100.98 0.9715
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI NADP -2.00 ! C21H26N7O17P3, oxidized nicotinamide adenine dinucleotide,
|
|
! NADP+, adm jr.
|
|
! atom names correspond to pdb nomenclature
|
|
! checked for consistency with new NA params, adm jr., 9/98
|
|
! note that differences with respect to published results exist
|
|
! due to new NA params
|
|
|
|
GROUP
|
|
ATOM AC4' CG3C51 0.11 ! AH61 AH62
|
|
ATOM AH4' HGA1 0.09 ! \ /
|
|
ATOM AO4' OG3C51 -0.40 ! AN6
|
|
ATOM AC1' CG3C51 0.11 ! |
|
|
ATOM AH1' HGA1 0.09 ! AC6
|
|
GROUP ! // \
|
|
ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\
|
|
ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8
|
|
ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/
|
|
ATOM AH8 HGR52 0.12 ! / \\ / \
|
|
ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \
|
|
! \
|
|
ATOM AN1 NG2R62 -0.74 ! \
|
|
ATOM AC2 CG2R64 0.50 ! \
|
|
ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \
|
|
ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \
|
|
ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1'
|
|
ATOM AC6 CG2R64 0.46 ! \ | | | \ / \
|
|
! \ NO2 AO2 AH5' AC3'-AC2' AH1'
|
|
ATOM AN6 NG2S3 -0.77 ! \ / \ / \
|
|
ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2'
|
|
ATOM AH62 HGP4 0.38 ! \ | |
|
|
GROUP ! \ AH3T AO1P=AP2==AO2P (-)
|
|
ATOM AC2' CG3C51 0.01 ! \ | NH71
|
|
ATOM AH2' HGA1 0.09 ! \ AH2T-AO2T /
|
|
ATOM AO2' OG303 -0.62 ! \ NH72-NN7 NH4
|
|
ATOM AP2 PG1 1.50 ! \ \ |
|
|
ATOM AO1P OG2P1 -0.82 ! \ NC7 NC4
|
|
ATOM AO2P OG2P1 -0.82 ! \ / \ / \\
|
|
ATOM AO2T OG311 -0.67 ! \ NO7 NC3 NC5-NH5
|
|
ATOM AH2T HGP1 0.33 ! \ || |
|
|
GROUP ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6
|
|
ATOM AC3' CG3C51 0.14 ! \ | \ / \ \+ //
|
|
ATOM AH3' HGA1 0.09 ! NC5'--NC4' NC1'---------NN1
|
|
ATOM AO3' OG311 -0.65 ! | \ / \
|
|
ATOM AH3T HGP1 0.42 ! NH5' NC3'-NC2'NH1'
|
|
GROUP ! / \ / \
|
|
ATOM AC5' CG321 -0.08 ! NO3' NH3'NO2'NH2'
|
|
ATOM AH5' HGA2 0.09 ! | |
|
|
ATOM AH5S HGA2 0.09 ! NH3T NH2T
|
|
ATOM AP PG1 1.50
|
|
ATOM AO1 OG2P1 -0.82
|
|
ATOM AO2 OG2P1 -0.82
|
|
ATOM AO5' OG303 -0.62
|
|
ATOM O3 OG304 -0.68
|
|
ATOM NP PG1 1.50
|
|
ATOM NO1 OG2P1 -0.82
|
|
ATOM NO2 OG2P1 -0.82
|
|
ATOM NO5' OG303 -0.62
|
|
ATOM NC5' CG321 -0.08
|
|
ATOM NH5S HGA2 0.09
|
|
ATOM NH5' HGA2 0.09
|
|
GROUP
|
|
ATOM NC2' CG3C51 0.14
|
|
ATOM NH2' HGA1 0.09
|
|
ATOM NO2' OG311 -0.65
|
|
ATOM NH2T HGP1 0.42
|
|
GROUP
|
|
ATOM NC3' CG3C51 0.14
|
|
ATOM NH3' HGA1 0.09
|
|
ATOM NO3' OG311 -0.65
|
|
ATOM NH3T HGP1 0.42
|
|
GROUP
|
|
ATOM NC1' CG3C53 0.11
|
|
ATOM NH1' HGA1 0.09
|
|
ATOM NC4' CG3C51 0.11
|
|
ATOM NH4' HGA1 0.09
|
|
ATOM NO4' OG3C51 -0.40
|
|
GROUP
|
|
ATOM NN1 NG2R61 -0.07
|
|
ATOM NC6 CG2R62 0.16
|
|
ATOM NH6 HGR63 0.19
|
|
ATOM NC5 CG2R62 -0.10
|
|
ATOM NH5 HGR63 0.16
|
|
ATOM NC4 CG2R62 -0.05
|
|
ATOM NH4 HGR63 0.16
|
|
ATOM NC3 CG2R62 0.05
|
|
ATOM NC2 CG2R62 0.18
|
|
ATOM NH2 HGR63 0.16
|
|
ATOM NC7 CG2O1 0.68
|
|
ATOM NO7 OG2D1 -0.40
|
|
ATOM NN7 NG2S2 -0.82
|
|
ATOM NH71 HGP1 0.34 ! trans to amide O
|
|
ATOM NH72 HGP1 0.36 ! cis to amide O
|
|
|
|
BOND AN1 AC2 AN3 AC4 AC5 AC6
|
|
BOND AC6 AN6 AC5 AN7 AC8 AN9
|
|
BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8
|
|
DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8
|
|
BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4'
|
|
BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AP2 AC2' AH2'
|
|
BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5'
|
|
BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1
|
|
BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2
|
|
BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4'
|
|
BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4'
|
|
BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3'
|
|
BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2
|
|
BOND NC3 NC4 NC5 NC6
|
|
BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71
|
|
BOND NN7 NH72 NC4 NH4 NC5 NH5 NC6 NH6
|
|
BOND AP2 AO1P AP2 AO2P AP2 AO2T AO2T AH2T
|
|
DOUBLE NC2 NC3 NC4 NC5 NC6 NN1
|
|
IMPR AC6 AC5 AN1 AN6
|
|
IMPR AN6 AH62 AH61 AC6
|
|
IMPR NC7 NC3 NN7 NO7
|
|
DONO AH61 AN6
|
|
DONO AH62 AN6
|
|
DONO AH3T AO3'
|
|
ACCE AN1
|
|
ACCE AN3
|
|
ACCE AN7
|
|
ACCE AO4'
|
|
ACCE AO2'
|
|
ACCE AO3'
|
|
ACCE AO5'
|
|
ACCE AO1 AP
|
|
ACCE AO2 AP
|
|
ACCE O3
|
|
ACCE NO1 NP
|
|
ACCE NO2 NP
|
|
ACCE NO5'
|
|
ACCE NO4'
|
|
ACCE NO3'
|
|
ACCE NO2'
|
|
ACCE NO7
|
|
DONO NH2T NO2'
|
|
DONO NH3T NO3'
|
|
DONO NH71 NN7
|
|
DONO NH72 NN7
|
|
DONO AH2T AO2T
|
|
ACCE AO2T
|
|
ACCE AO1P
|
|
ACCE AO2P
|
|
ACCE AO2'
|
|
IC AP O3 NP NO5' 1.4863 65.28 -169.00 98.59 1.5977
|
|
IC AC5' AO5' AP O3 1.4232 127.31 -165.10 103.27 1.4863
|
|
IC AC5' AO5' AP AO2 1.4232 127.31 73.33 111.48 1.4836
|
|
IC AH5S AC5' AC4' AC3' 0.9935 120.00 -58.20 111.58 1.6942
|
|
IC AP O3 NP NO1 1.4863 65.28 78.51 108.97 1.4756
|
|
IC AP O3 NP NO2 1.4863 65.28 -54.29 112.88 1.4636
|
|
IC AP AO5' AC5' AC4' 1.5901 127.31 121.29 111.63 1.5491
|
|
IC AO1 AP AO5' AC5' 1.5901 127.31 121.29 127.31 1.4232
|
|
IC AO5' AC5' AC4' AC3' 1.4232 111.63 -58.20 111.58 1.6942
|
|
IC AC5' AC4' AC3' AO3' 1.5491 111.58 128.42 114.19 1.4337
|
|
IC AH3T AO3' AC3' AC4' 0.9671 98.77 147.40 114.19 1.6942
|
|
IC AO4' AC3' *AC4 AC5' 1.8868 112.95 -118.10 111.58 1.5491
|
|
IC AC2' AC4' *AC3' AO3' 1.5097 93.22 -117.72 114.19 1.4337
|
|
IC AC4' AC3' AC2' AC1' 1.6942 93.22 -12.93 117.82 1.5415
|
|
IC AC3' AC2' AC1' AN9 1.5097 117.82 135.56 115.01 1.4847
|
|
IC AO4' AC1' AN9 AC4 1.3646 95.44 -90.72 125.96 1.4013
|
|
IC AC1' AC4 *AN9 AC8 1.4847 125.96 -176.52 105.34 1.3777
|
|
IC AC4 AN9 AC8 AN7 1.4013 105.34 -0.07 114.01 1.3282
|
|
IC AC8 AN9 AC4 AC5 1.3777 105.34 0.11 105.06 1.3782
|
|
IC AC8 AN7 AC5 AC6 1.3282 103.21 -179.92 130.78 1.4146
|
|
IC AN7 AC5 AC6 AN1 1.3814 130.78 -179.94 117.85 1.3482
|
|
IC AC5 AC6 AN1 AC2 1.4146 117.85 -0.14 118.87 1.3300
|
|
IC AN9 AC5 *AC4 AN3 1.4013 105.06 -179.67 126.14 1.3648
|
|
IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419
|
|
IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912
|
|
IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978
|
|
IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419
|
|
IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912
|
|
IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978
|
|
IC AN9 AN7 *AC8 AH8 1.3777 114.01 -179.37 126.34 1.0962
|
|
IC AN1 AN3 *AC2 AH2 1.3300 129.42 179.97 114.82 1.0928
|
|
IC AC1' AC3' *AC2 AO2' 1.5415 117.82 -145.06 114.13 1.4294
|
|
IC AH2' AO2' AC2' AC3' 2.0386 31.12 -93.63 114.13 1.5097
|
|
!IC AH2T AO2' AC2' AC3' 0.9953 99.36 -93.63 114.13 1.5097
|
|
IC AO4' AC2' *AC1' AH1' 1.3646 120.77 -114.99 109.65 1.1105
|
|
IC AC1' AC3' *AC2 AH2' 1.5415 117.82 108.23 86.44 1.0999
|
|
IC AC2' AC4' *AC3' AH3' 1.5097 93.22 117.28 111.94 1.1110
|
|
IC AC3' AO4' *AC4 AH4' 1.6942 112.95 -140.26 57.99 1.0000
|
|
IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111
|
|
IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111
|
|
IC NC5' NO5' NP NO2 1.4451 128.40 -49.72 108.83 1.4636
|
|
IC NH5S NC5' NO5' NP 1.1110 109.50 115.00 128.40 1.5977
|
|
IC NH5' NC5' NO5' NP 1.1110 109.50 -115.00 128.40 1.5977
|
|
IC NP NO5' NC5' NC4' 1.5977 128.40 0.00 110.10 1.5160
|
|
IC NO5' NC5' NC4' NC3' 1.4451 110.10 0.00 108.50 1.5160
|
|
IC NC5' NC4' NC3' NC2' 1.5160 108.50 0.00 111.00 1.5160
|
|
IC NC4' NC3' NC2' NC1' 1.5160 111.00 0.00 105.50 1.5270
|
|
IC NC3' NC2' NC1' NO4' 1.5160 105.50 0.00 105.00 1.4100
|
|
IC NC2' NC1' NO4' NC4' 1.5270 105.00 0.00 117.86 1.4712
|
|
IC NO2' NC2' NC1' NO4' 1.4200 110.10 180.00 105.00 1.4100
|
|
IC NH2T NO2' NC2' NC1' 0.9600 106.00 180.00 110.10 1.5270
|
|
IC NO4' NC2' *NC1' NH1' 1.4100 105.00 -115.00 110.10 1.1110
|
|
IC NC1' NC3' *NC2 NH2' 1.5270 105.50 115.00 110.10 1.1110
|
|
IC NC2' NC4' *NC3 NH3' 1.5160 111.00 115.00 110.10 1.1110
|
|
IC NC3' NO4' *NC4 NH4' 1.5160 100.64 -115.00 107.24 1.1110
|
|
IC NC4' NO5' *NC5 NH5' 1.5160 110.10 -115.00 109.50 1.1110
|
|
IC NC4' NO5' *NC5 NH5S 1.5160 110.10 115.00 109.50 1.1110
|
|
IC NC3' NC2' NC1' NN1 1.5160 105.50 0.00 113.70 1.4800
|
|
IC NO3' NC3' NC2' NC1' 1.4200 110.10 180.00 105.50 1.5270
|
|
IC NH3T NO3' NC3' NC2' 0.9600 106.00 180.00 110.10 1.5160
|
|
IC NC2' NC1' NN1 NC2 1.5270 113.70 0.00 121.70 1.3150
|
|
IC NC1' NN1 NC2 NC3 1.4800 121.70 0.00 122.00 1.3500
|
|
IC NN1 NC2 NC3 NC4 1.3150 122.00 0.00 118.00 1.3600
|
|
IC NC2 NC3 NC4 NC5 1.3500 118.00 0.00 118.00 1.3600
|
|
IC NC3 NC4 NC5 NC6 1.3600 118.00 0.00 118.00 1.3500
|
|
IC NC4 NC5 NC6 NN1 1.3600 118.00 0.00 124.51 1.2199
|
|
IC NC5 NC6 NN1 NC2 1.3500 124.51 0.00 119.49 1.3150
|
|
IC NN1 NC2 NC3 NC7 1.3150 122.00 0.00 131.80 1.4800
|
|
IC NC2 NC3 NC7 NO7 1.3500 131.80 0.00 118.50 1.2300
|
|
IC NC2 NC3 NC7 NN7 1.3500 131.80 0.00 113.00 1.3600
|
|
IC NO7 NC7 NN7 NH71 1.2300 0.00 180.00 120.00 1.0000
|
|
IC NO7 NC7 NN7 NH72 1.2300 0.00 0.00 120.00 1.0000
|
|
IC NC2 NC3 NC4 NH4 1.3500 118.00 0.00 121.00 1.0900
|
|
IC NC3 NC4 NC5 NH5 1.3600 118.00 0.00 119.00 1.0900
|
|
IC NC4 NC5 NC6 NH6 1.3600 118.00 0.00 120.50 1.0900
|
|
IC NC6 NN1 NC2 NH2 1.2199 119.49 0.00 117.50 1.0900
|
|
IC AC3' AC2' AO2' AP2 0.0000 000.00 180.00 000.00 0.0000
|
|
IC AC2' AO2' AP2 AO2T 0.0000 000.00 -39.52 000.00 0.0000
|
|
IC AO2T AO2' *AP2 AO1P 0.0000 000.00 -115.82 000.00 0.0000
|
|
IC AO2T AO2' *AP2 AO2P 0.0000 000.00 115.90 000.00 0.0000
|
|
IC AH2T AO2T AP2 AO2' 0.0000 000.00 180.00 000.00 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI NDPH -3.00 ! C21H27N7O17P3, reduced nicotinamide adenine dinucleotide
|
|
! NADPH, VARNAI/adm jr.
|
|
! from NADH and 3PHO
|
|
! checked for consistency with new NA params, adm jr., 9/98
|
|
! note that differences with respect to published results exist
|
|
! due to new NA params
|
|
|
|
GROUP
|
|
ATOM AC4' CG3C51 0.11 ! AH61 AH62
|
|
ATOM AH4' HGA1 0.09 ! \ /
|
|
ATOM AO4' OG3C51 -0.40 ! AN6
|
|
ATOM AC1' CG3C51 0.11 ! |
|
|
ATOM AH1' HGA1 0.09 ! AC6
|
|
GROUP ! // \
|
|
ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\
|
|
ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8
|
|
ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/
|
|
ATOM AH8 HGR52 0.12 ! / \\ / \
|
|
ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \
|
|
! \
|
|
ATOM AN1 NG2R62 -0.74 ! \
|
|
ATOM AC2 CG2R64 0.50 ! \
|
|
ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \
|
|
ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \
|
|
ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1'
|
|
ATOM AC6 CG2R64 0.46 ! \ | | | \ / \
|
|
! \ NO2 AO2 AH5' AC3'-AC2' AH1'
|
|
ATOM AN6 NG2S3 -0.77 ! \ / \ / \
|
|
ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2'
|
|
ATOM AH62 HGP4 0.38 ! \ | |
|
|
GROUP ! \ AH3T AO1P=AP2==AO2P (-)
|
|
ATOM AC2' CG3C51 0.01 ! \ | NH71
|
|
ATOM AH2' HGA1 0.09 ! \ AH2T-AO2T /
|
|
ATOM AO2' OG303 -0.62 ! \ NH72-NN7 NH4 NH42
|
|
ATOM AP2 PG1 1.50 ! \ \ \ /
|
|
ATOM AO1P OG2P1 -0.82 ! \ NC7 NC4
|
|
ATOM AO2P OG2P1 -0.82 ! \ / \ / \
|
|
ATOM AO2T OG311 -0.67 ! \ NO7 NC3 NC5-NH5
|
|
ATOM AH2T HGP1 0.33 ! \ || ||
|
|
GROUP ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6
|
|
ATOM AC3' CG3C51 0.14 ! \ | \ / \ \ /
|
|
ATOM AH3' HGA1 0.09 ! NC5'--NC4' NC1'---------NN1
|
|
ATOM AO3' OG311 -0.65 ! | \ / \
|
|
ATOM AH3T HGP1 0.42 ! NH5' NC3'-NC2'NH1'
|
|
GROUP ! / \ / \
|
|
ATOM AC5' CG321 -0.08 ! NO3' NH3'NO2'NH2'
|
|
ATOM AH5' HGA2 0.09 ! | |
|
|
ATOM AH5S HGA2 0.09 ! NH3T NH2T
|
|
ATOM AP PG1 1.50
|
|
ATOM AO1 OG2P1 -0.82
|
|
ATOM AO2 OG2P1 -0.82
|
|
ATOM AO5' OG303 -0.62
|
|
ATOM O3 OG304 -0.68
|
|
ATOM NP PG1 1.50
|
|
ATOM NO1 OG2P1 -0.82
|
|
ATOM NO2 OG2P1 -0.82
|
|
ATOM NO5' OG303 -0.62
|
|
ATOM NC5' CG321 -0.08
|
|
ATOM NH5S HGA2 0.09
|
|
ATOM NH5' HGA2 0.09
|
|
GROUP
|
|
ATOM NC2' CG3C51 0.14
|
|
ATOM NH2' HGA1 0.09
|
|
ATOM NO2' OG311 -0.65
|
|
ATOM NH2T HGP1 0.42
|
|
GROUP
|
|
ATOM NC3' CG3C51 0.14
|
|
ATOM NH3' HGA1 0.09
|
|
ATOM NO3' OG311 -0.65
|
|
ATOM NH3T HGP1 0.42
|
|
GROUP
|
|
ATOM NC1' CG3C51 0.11
|
|
ATOM NH1' HGA1 0.09
|
|
ATOM NC4' CG3C51 0.11
|
|
ATOM NH4' HGA1 0.09
|
|
ATOM NO4' OG3C51 -0.40
|
|
GROUP
|
|
ATOM NN1 NG301 -0.27 !N2
|
|
ATOM NC6 CG2D1O -0.06 !C3
|
|
ATOM NH6 HGA4 0.17 !H4
|
|
ATOM NC5 CG2D1 -0.18 !C5
|
|
ATOM NH5 HGA4 0.14 !H6
|
|
ATOM NC4 CG321 -0.28 !C7
|
|
ATOM NH4 HGA2 0.09 !H8
|
|
ATOM NH42 HGA2 0.09 !H17
|
|
ATOM NC3 CG2DC1 0.36 !C9
|
|
ATOM NC2 CG2D1O -0.10 !C10
|
|
ATOM NH2 HGA4 0.14 !H11
|
|
ATOM NC7 CG2O1 0.55 !C12
|
|
ATOM NO7 OG2D1 -0.51 !O13
|
|
ATOM NN7 NG2S2 -0.72 !N14
|
|
ATOM NH71 HGP1 0.26 !H15 ! trans to amide O
|
|
ATOM NH72 HGP1 0.32 !H16 ! cis to amide O
|
|
BOND AN1 AC2 AN3 AC4 AC5 AC6
|
|
BOND AC6 AN6 AC5 AN7 AC8 AN9
|
|
BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8
|
|
DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8
|
|
BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4'
|
|
BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AP2 AC2' AH2'
|
|
BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5'
|
|
BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1
|
|
BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2
|
|
BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4'
|
|
BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4'
|
|
BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3'
|
|
BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2
|
|
BOND NC3 NC4 NC4 NC5 NC6 NN1
|
|
BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71
|
|
BOND NN7 NH72 NC4 NH4 NC4 NH42 NC5 NH5 NC6 NH6
|
|
BOND AP2 AO1P AP2 AO2P AP2 AO2T AO2T AH2T
|
|
DOUBLE NC2 NC3 NC5 NC6
|
|
IMPR AC6 AC5 AN1 AN6
|
|
IMPR AN6 AH62 AH61 AC6
|
|
IMPR NC6 NC5 NN1 NH6
|
|
IMPR NC2 NC3 NN1 NH2
|
|
IMPR NC7 NC3 NN7 NO7
|
|
DONO AH61 AN6
|
|
DONO AH62 AN6
|
|
DONO AH3T AO3'
|
|
ACCE AN1
|
|
ACCE AN3
|
|
ACCE AN7
|
|
ACCE AO4'
|
|
ACCE AO3'
|
|
ACCE AO5'
|
|
ACCE AO1 AP
|
|
ACCE AO2 AP
|
|
ACCE O3
|
|
ACCE NO1 NP
|
|
ACCE NO2 NP
|
|
ACCE NO5'
|
|
ACCE NO4'
|
|
ACCE NO3'
|
|
ACCE NO2'
|
|
ACCE NO7
|
|
DONO NH2T NO2'
|
|
DONO NH3T NO3'
|
|
DONO NH71 NN7
|
|
DONO NH72 NN7
|
|
DONO AH2T AO2T
|
|
ACCE AO2T
|
|
ACCE AO1P
|
|
ACCE AO2P
|
|
ACCE AO2'
|
|
! IC table was beyond repair ==> replaced (kevo)
|
|
IC AP O3 NP NO5' 1.5954 101.60 146.76 97.71 1.6612
|
|
IC AP O3 NP NO1 1.5954 101.60 37.78 120.83 1.5331
|
|
IC AP O3 NP NO2 1.5954 101.60 -103.74 108.35 1.5264
|
|
IC NP O3 AP AO5' 1.6061 101.60 164.74 96.46 1.6655
|
|
IC O3 AO5' *AP AO1 1.5954 96.46 -112.08 103.67 1.5327
|
|
IC O3 AO5' *AP AO2 1.5954 96.46 120.37 104.32 1.5300
|
|
IC O3 AP AO5' AC5' 1.5954 96.46 -55.54 115.61 1.4409
|
|
IC AP AO5' AC5' AC4' 1.6655 115.61 -176.43 112.56 1.5479
|
|
IC AC4' AO5' *AC5' AH5' 1.5479 112.56 120.22 110.27 1.1161
|
|
IC AC4' AO5' *AC5' AH5S 1.5479 112.56 -120.20 110.70 1.1158
|
|
IC AO5' AC5' AC4' AC3' 1.4409 112.56 51.86 114.73 1.5409
|
|
IC AC5' AC4' AC3' AO3' 1.5479 114.73 138.72 111.81 1.4297
|
|
IC AH3T AO3' AC3' AC4' 0.9769 98.08 131.19 111.81 1.5409
|
|
IC AO4' AC3' *AC4' AC5' 1.4383 107.54 -123.87 114.73 1.5479
|
|
IC AC2' AC4' *AC3' AO3' 1.5457 105.32 -117.01 111.81 1.4297
|
|
IC AC4' AC3' AC2' AC1' 1.5409 105.32 -20.11 102.83 1.5465
|
|
IC AC3' AC2' AC1' AN9 1.5457 102.83 133.28 112.16 1.4587
|
|
IC AO4' AC1' AN9 AC4 1.4312 106.95 -116.73 127.46 1.3677
|
|
IC AC1' AC4 *AN9 AC8 1.4587 127.46 -179.84 106.79 1.3782
|
|
IC AC4 AN9 AC8 AN7 1.3677 106.79 0.68 113.34 1.3348
|
|
IC AC8 AN9 AC4 AC5 1.3782 106.79 -0.37 105.46 1.3976
|
|
IC AC8 AN7 AC5 AC6 1.3348 103.19 179.17 132.19 1.4074
|
|
IC AN7 AC5 AC6 AN1 1.3939 132.19 -179.58 119.12 1.3630
|
|
IC AC5 AC6 AN1 AC2 1.4074 119.12 -0.76 119.15 1.3635
|
|
IC AN9 AC5 *AC4 AN3 1.3677 105.46 179.47 125.74 1.3491
|
|
IC AC5 AN1 *AC6 AN6 1.4074 119.12 -178.70 117.19 1.3459
|
|
IC AN1 AC6 AN6 AH61 1.3630 117.19 175.38 119.41 0.9983
|
|
IC AH61 AC6 *AN6 AH62 0.9983 119.41 -173.82 118.04 0.9911
|
|
IC AN9 AN7 *AC8 AH8 1.3782 113.34 -179.89 124.72 1.0924
|
|
IC AN1 AN3 *AC2 AH2 1.3635 125.66 -177.12 116.89 1.0924
|
|
IC AO4' AC2' *AC1' AH1' 1.4312 109.65 -115.54 110.14 1.1011
|
|
IC AC1' AC3' *AC2' AH2' 1.5465 102.83 118.17 107.40 1.1056
|
|
IC AC2' AC4' *AC3' AH3' 1.5457 105.32 120.87 111.10 1.0996
|
|
IC AC3' AO4' *AC4' AH4' 1.5409 107.54 -117.93 106.34 1.1019
|
|
IC NC5' NO5' NP NO2 1.4347 124.65 -95.76 105.77 1.5264
|
|
IC NP NO5' NC5' NC4' 1.6612 124.65 -102.77 115.34 1.5645
|
|
IC NO5' NC5' NC4' NC3' 1.4347 115.34 72.35 114.08 1.5406
|
|
IC NC5' NC4' NC3' NC2' 1.5645 114.08 -96.03 100.78 1.5383
|
|
IC NC4' NC3' NC2' NC1' 1.5406 100.78 -41.51 100.30 1.5383
|
|
IC NC3' NC2' NC1' NO4' 1.5383 100.30 39.58 104.62 1.4444
|
|
IC NO2' NC2' NC1' NO4' 1.4360 117.19 163.91 104.62 1.4444
|
|
IC NH2T NO2' NC2' NC1' 0.9842 100.86 159.27 117.19 1.5383
|
|
IC NO4' NC2' *NC1' NH1' 1.4444 104.62 -113.82 109.33 1.1012
|
|
IC NC1' NC3' *NC2 NH2' 2.4561 9.02 118.36 26.48 3.8155
|
|
IC NC2' NC4' *NC3 NH3' 4.7358 22.19 -3.45 17.84 6.8914
|
|
IC NC3' NO4' *NC4 NH4' 6.4975 19.19 -28.86 1.80 7.1052
|
|
IC NC4' NO5' *NC5 NH5' 5.2257 29.02 -4.03 10.68 6.4109
|
|
IC NC4' NO5' *NC5 NH5S 5.2257 29.02 51.20 19.04 5.7156
|
|
IC NC3' NC2' NC1' NN1 1.5383 100.30 157.86 113.54 1.4868
|
|
IC NO3' NC3' NC2' NC1' 1.4402 112.92 77.43 100.30 1.5383
|
|
IC NH3T NO3' NC3' NC2' 0.9765 102.62 77.94 112.92 1.5383
|
|
IC NC2' NC1' NN1 NC2 1.5383 113.54 116.11 119.27 1.3589
|
|
IC NC1' NN1 NC2 NC3 1.4868 119.27 179.46 123.90 1.3767
|
|
IC NN1 NC2 NC3 NC4 1.3589 123.90 5.63 118.97 1.5415
|
|
IC NC2 NC3 NC4 NC5 1.3767 118.97 -6.62 111.44 1.5185
|
|
IC NC3 NC4 NC5 NC6 1.5415 111.44 4.92 122.41 1.3553
|
|
IC NN1 NC2 NC3 NC7 1.3589 123.90 -157.15 117.98 1.5220
|
|
IC NC2 NC3 NC7 NO7 1.3767 117.98 -162.23 120.57 1.2364
|
|
IC NC2 NC3 NC7 NN7 1.3767 117.98 18.92 119.12 1.3682
|
|
IC NO7 NC7 NN7 NH71 1.2364 120.30 -176.87 120.26 0.9992
|
|
IC NO7 NC7 NN7 NH72 1.2364 120.30 1.04 117.08 0.9956
|
|
IC NC2 NC3 NC4 NH4 1.3767 118.97 -136.44 113.82 1.1070
|
|
IC NC2 NC3 NC4 NH42 1.3767 118.97 108.13 105.93 1.1113
|
|
IC NC3 NC4 NC5 NH5 1.5415 111.44 -151.27 117.50 1.0907
|
|
IC NC4 NC5 NC6 NH6 1.5185 122.41 178.77 119.10 1.0963
|
|
IC NC6 NN1 NC2 NH2 1.3587 120.94 176.28 116.55 1.0900
|
|
IC AC1' AC3' *AC2' AO2' 1.5465 102.83 -119.62 111.15 1.4465
|
|
IC AC3' AC2' AO2' AP2 1.5457 111.15 -174.33 121.36 1.5853
|
|
IC AC2' AO2' AP2 AO2T 1.4465 121.36 -92.28 103.37 1.5606
|
|
IC AO2T AO2' *AP2 AO1P 1.5606 103.37 -113.56 111.24 1.4737
|
|
IC AO2T AO2' *AP2 AO2P 1.5606 103.37 109.47 111.16 1.4708
|
|
IC AO2' AP2 AO2T AH2T 1.5853 103.37 81.16 108.83 0.9674
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
!toppar_amines.str
|
|
|
|
RESI AMM1 0.00 ! NH3, Ammonia
|
|
GROUP
|
|
ATOM N1 NG331 -1.125
|
|
ATOM H11 HGPAM3 0.375
|
|
ATOM H12 HGPAM3 0.375
|
|
ATOM H13 HGPAM3 0.375
|
|
BOND N1 H11 N1 H12 N1 H13
|
|
IC H11 H12 *N1 H13 0.0 0.0 120. 0.0 0.0
|
|
IC H13 H11 *N1 H12 0.0 0.0 120. 0.0 0.0 !redundant definition needed to enable seeding.
|
|
|
|
RESI MAM1 0.00 ! CH5N, methylamine
|
|
GROUP
|
|
ATOM N1 NG321 -0.99
|
|
ATOM C1 CG3AM2 -0.06 ! HC1 HN1
|
|
ATOM HN1 HGPAM2 0.39 ! \ /
|
|
ATOM HN2 HGPAM2 0.39 ! HC2-C1---N1
|
|
ATOM HC1 HGAAM2 0.09 ! / \
|
|
ATOM HC2 HGAAM2 0.09 ! HC3 HN2
|
|
ATOM HC3 HGAAM2 0.09
|
|
BOND N1 C1 N1 HN1 N1 HN2
|
|
BOND C1 HC1 C1 HC2 C1 HC3
|
|
IC N1 HC1 *C1 HC2 0.00 0.00 120.0 0.0 0.0
|
|
IC N1 HC1 *C1 HC3 0.00 0.00 -120.0 0.0 0.0
|
|
IC HC1 C1 N1 HN1 0.00 0.00 180.0 0.0 0.0
|
|
IC C1 HN1 *N1 HN2 0.00 0.00 120.0 0.0 0.0
|
|
|
|
RESI DMAM 0.00 ! C2H7N, dimethylamine
|
|
GROUP
|
|
ATOM N1 NG311 -0.82
|
|
ATOM HN1 HGPAM1 0.40
|
|
ATOM C1 CG3AM1 -0.06 ! H11 HN1
|
|
ATOM C2 CG3AM1 -0.06 ! \ /
|
|
ATOM H11 HGAAM1 0.09 ! H12-C1---N1
|
|
ATOM H12 HGAAM1 0.09 ! / \
|
|
ATOM H13 HGAAM1 0.09 ! H13 C2-H23
|
|
ATOM H21 HGAAM1 0.09 ! / \
|
|
ATOM H22 HGAAM1 0.09 ! H21 H22
|
|
ATOM H23 HGAAM1 0.09
|
|
BOND N1 HN1 N1 C1 N1 C2
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC C1 N1 C2 H21 0.00 0.00 180.0 0.0 0.0
|
|
IC N1 H21 *C2 H22 0.00 0.00 120.0 0.0 0.0
|
|
IC N1 H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0
|
|
IC C1 C2 *N1 HN1 0.00 0.00 120.0 0.0 0.0
|
|
IC C2 N1 C1 H11 0.00 0.00 180.0 0.0 0.0
|
|
IC N1 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0
|
|
IC N1 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0
|
|
|
|
RESI TMAM 0.00 ! C3H9N, trimethylamine, adm jr.
|
|
GROUP ! H31 H32
|
|
ATOM N1 NG301 -0.63 ! \ /
|
|
ATOM C1 CG3AM0 -0.06 ! H11 C3-H33
|
|
ATOM C2 CG3AM0 -0.06 ! \ /
|
|
ATOM C3 CG3AM0 -0.06 ! H12-C1---N1
|
|
ATOM H11 HGAAM0 0.09 ! / \
|
|
ATOM H12 HGAAM0 0.09 ! H13 C2-H23
|
|
ATOM H13 HGAAM0 0.09 ! / \
|
|
ATOM H21 HGAAM0 0.09 ! H21 H22
|
|
ATOM H22 HGAAM0 0.09
|
|
ATOM H23 HGAAM0 0.09
|
|
ATOM H31 HGAAM0 0.09
|
|
ATOM H32 HGAAM0 0.09
|
|
ATOM H33 HGAAM0 0.09
|
|
BOND N1 C1 N1 C2 N1 C3
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IC C1 C2 *N1 C3 0.00 0.00 120.0 0.0 0.0
|
|
IC C2 N1 C1 H11 0.00 0.00 180.0 0.0 0.0
|
|
IC N1 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0
|
|
IC N1 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0
|
|
IC C1 N1 C2 H21 0.00 0.00 180.0 0.0 0.0
|
|
IC N1 H21 *C2 H22 0.00 0.00 120.0 0.0 0.0
|
|
IC N1 H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0
|
|
IC C1 N1 C3 H31 0.00 0.00 180.0 0.0 0.0
|
|
IC N1 H31 *C3 H32 0.00 0.00 120.0 0.0 0.0
|
|
IC N1 H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0
|
|
|
|
!toppar_prot_na_all.str
|
|
RESI PPH1 -1.00 ! C6H6O4P, phenol phosphate residue
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115 ! HD1 HE1
|
|
GROUP ! | |
|
|
ATOM CD1 CG2R61 -0.115 ! CD1--CE1
|
|
ATOM HD1 HGR61 0.115 ! // \\
|
|
GROUP ! HG--CG CZ--OH O2-H2
|
|
ATOM CD2 CG2R61 -0.115 ! \ __ / \ /
|
|
ATOM HD2 HGR61 0.115 ! CD2--CE2 P1 (-)
|
|
GROUP ! | | // \\
|
|
ATOM CE1 CG2R61 -0.21 ! HD2 HE2 O4 O3
|
|
ATOM HE1 HGR61 0.21
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.21
|
|
ATOM HE2 HGR61 0.21
|
|
GROUP
|
|
ATOM CZ CG2R61 -0.16
|
|
ATOM OH OG303 -0.36
|
|
ATOM P1 PG1 1.40
|
|
ATOM O2 OG311 -0.75
|
|
ATOM H2 HGP1 0.39
|
|
ATOM O3 OG2P1 -0.76
|
|
ATOM O4 OG2P1 -0.76
|
|
|
|
BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2
|
|
BOND CE1 CZ CE2 CZ CZ OH
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2
|
|
BOND P1 OH P1 O2 P1 O3 P1 O4
|
|
BOND O2 H2
|
|
|
|
! IC table
|
|
IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE2 CE1 *CZ OH 1.3750 120.00 180.00 120.00 1.3800
|
|
IC CE1 CZ OH P1 1.3750 120.00 90.00 120.00 1.6100
|
|
IC CZ OH P1 O2 1.3800 120.00 300.00 108.00 1.5800
|
|
IC O2 OH *P1 O3 1.5800 108.00 120.00 103.00 1.4800
|
|
IC O2 OH *P1 O4 1.5800 108.00 -120.00 103.00 1.4800
|
|
IC OH P1 O2 H2 1.6100 108.00 180.00 115.00 0.9600
|
|
|
|
RESI BMPH -1.00 ! C7H8O3P, Benzylphosphonate
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HG HGR61 0.115 ! | |
|
|
GROUP ! CD1--CE1 HH1 O2-H2
|
|
ATOM CD1 CG2R61 -0.115 ! // \\ \ /
|
|
ATOM HD1 HGR61 0.115 ! HG--CG CZ---CH---P1 (-)
|
|
GROUP ! \ __ / / //\\
|
|
ATOM CD2 CG2R61 -0.115 ! CD2--CE2 HH2 O4 O3
|
|
ATOM HD2 HGR61 0.115 ! | |
|
|
GROUP ! HD2 HE2
|
|
ATOM CE1 CG2R61 -0.21
|
|
ATOM HE1 HGR61 0.24
|
|
ATOM CE2 CG2R61 -0.21
|
|
ATOM HE2 HGR61 0.24
|
|
ATOM CZ CG2R61 -0.44
|
|
ATOM CH CG321 -0.18
|
|
ATOM HH1 HGA2 0.09
|
|
ATOM HH2 HGA2 0.09
|
|
ATOM P1 PG1 1.53
|
|
ATOM O2 OG311 -0.79
|
|
ATOM H2 HGP1 0.36
|
|
ATOM O3 OG2P1 -0.86
|
|
ATOM O4 OG2P1 -0.86
|
|
! NA ATOM TYPE
|
|
BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2
|
|
BOND CE1 CZ CE2 CZ CZ CH
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2
|
|
BOND CH HH1 CH HH2 CH P1 P1 O2 P1 O3
|
|
BOND P1 O4 O2 H2
|
|
! IC table
|
|
IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CE2 CE1 *CZ CH 1.3750 120.00 180.00 122.30 1.4900
|
|
IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE1 CZ CH P1 1.3750 122.30 270.00 111.00 1.8800
|
|
IC P1 CZ *CH HH1 1.8800 111.00 120.00 107.50 1.1110
|
|
IC HH1 CZ *CH HH2 1.1110 107.50 -120.00 107.50 1.1110
|
|
IC CZ CH P1 O2 1.4900 111.00 180.00 93.00 1.5800
|
|
IC O2 CH *P1 O3 1.5800 93.00 120.00 103.00 1.4800
|
|
IC O2 CH *P1 O4 1.5800 93.00 -120.00 103.00 1.4800
|
|
IC CH P1 O2 H2 1.8800 93.00 120.00 115.00 0.9600
|
|
|
|
RESI BMPD -2.00 ! C7H7O3P, Benzylphosphonate dianionic
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HG HGR61 0.115 ! | |
|
|
GROUP ! CD1--CE1 HH1 O2
|
|
ATOM CD1 CG2R61 -0.115 ! // \\ \ /
|
|
ATOM HD1 HGR61 0.115 ! HG--CG CZ---CH---P1 (-2)
|
|
GROUP ! \ __ / / //\\
|
|
ATOM CD2 CG2R61 -0.115 ! CD2--CE2 HH2 O4 O3
|
|
ATOM HD2 HGR61 0.115 ! | |
|
|
GROUP HD2 HE2
|
|
ATOM CE1 CG2R61 -0.24
|
|
ATOM HE1 HGR61 0.26
|
|
ATOM CE2 CG2R61 -0.24
|
|
ATOM HE2 HGR61 0.26
|
|
ATOM CZ CG2R61 -0.45
|
|
ATOM CH CG321 -0.28
|
|
ATOM HH1 HGA2 0.09
|
|
ATOM HH2 HGA2 0.09
|
|
ATOM P1 PG2 1.90
|
|
ATOM O2 OG2P1 -1.13
|
|
ATOM O3 OG2P1 -1.13
|
|
ATOM O4 OG2P1 -1.13
|
|
BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2
|
|
BOND CE1 CZ CE2 CZ CZ CH
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2
|
|
BOND CH HH1 CH HH2 CH P1 P1 O2 P1 O3
|
|
BOND P1 O4
|
|
! IC table
|
|
|
|
IC CE1 CZ CH P1 0.0000 000.00 90.00 000.00 0.0000
|
|
IC CZ CH P1 O2 0.0000 000.00 180.00 000.00 0.0000
|
|
IC O2 CH *P1 O3 0.0000 000.00 -115.82 000.00 0.0000
|
|
IC O2 CH *P1 O3 0.0000 000.00 -115.82 000.00 0.0000
|
|
IC O2 CH *P1 O4 0.0000 000.00 115.90 000.00 0.0000
|
|
IC CD1 CE1 CZ CH 0.0000 000.00 180.00 000.00 0.0000
|
|
IC HD1 CD1 CG CD2 0.0000 000.00 180.00 000.00 0.0000
|
|
IC CG CD1 CE1 CZ 0.0000 000.00 0.00 000.00 0.0000
|
|
IC HG CG CD1 CE1 0.0000 000.00 180.00 000.00 0.0000
|
|
IC CD2 CG CD1 CE1 0.0000 000.00 0.00 000.00 0.0000
|
|
IC HD2 CD2 CG HG 0.0000 000.00 0.00 000.00 0.0000
|
|
IC CE2 CD2 CG CD1 0.0000 000.00 0.00 000.00 0.0000
|
|
IC HH1 CH P1 O3 0.0000 000.00 180.00 000.00 0.0000
|
|
IC HH2 CH P1 O3 0.0000 000.00 0.00 000.00 0.0000
|
|
IC HE1 CE1 CD1 HD1 0.0000 000.00 0.00 000.00 0.0000
|
|
IC HE2 CE2 CD2 HD2 0.0000 000.00 0.00 000.00 0.0000
|
|
|
|
RESI BDFP -1.00 ! C7H6F2O3P, Difluorobenzylphosphonate
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HG HGR61 0.115 ! | |
|
|
GROUP CD1--CE1 F1 O2-H2
|
|
ATOM CD1 CG2R61 -0.115 ! // \\ \ /
|
|
ATOM HD1 HGR61 0.115 ! HG--CG CZ---CF---P1 (-)
|
|
GROUP \ __ / / //\\
|
|
ATOM CD2 CG2R61 -0.115 ! CD2--CE2 F2 O4 O3
|
|
ATOM HD2 HGR61 0.115 ! | |
|
|
GROUP HD2 HE2
|
|
ATOM CE1 CG2R61 -0.21
|
|
ATOM HE1 HGR61 0.24
|
|
ATOM CE2 CG2R61 -0.21
|
|
ATOM HE2 HGR61 0.24
|
|
ATOM CZ CG2R61 -0.40
|
|
ATOM CF CG312 0.21
|
|
ATOM F1 FGA2 -0.17
|
|
ATOM F2 FGA2 -0.17
|
|
ATOM P1 PG1 1.43
|
|
ATOM O2 OG311 -0.72
|
|
ATOM H2 HGP1 0.36
|
|
ATOM O3 OG2P1 -0.80
|
|
ATOM O4 OG2P1 -0.80
|
|
|
|
BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2
|
|
BOND CE1 CZ CE2 CZ CZ CF
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2
|
|
BOND CF F1 CF F2 CF P1 P1 O2 P1 O3
|
|
BOND P1 O4 O2 H2
|
|
! IC table
|
|
IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CE2 CE1 *CZ CF 1.3750 120.00 180.00 120.00 1.4500
|
|
IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE1 CZ CF P1 1.3750 120.00 270.00 115.00 1.8800
|
|
IC P1 CZ *CF F1 1.8800 115.00 120.00 118.00 1.3530
|
|
IC F1 CZ *CF F2 1.3530 118.00 -120.00 118.00 1.3530
|
|
IC CZ CF P1 O2 1.4500 115.00 180.00 86.00 1.5800
|
|
IC O2 CF *P1 O3 1.5800 86.00 120.00 95.00 1.4800
|
|
IC O2 CF *P1 O4 1.5800 86.00 -120.00 95.00 1.4800
|
|
IC CF P1 O2 H2 1.8800 86.00 180.00 115.00 0.9600
|
|
|
|
RESI BDFD -2.00 ! C7H5F2O3P, Difluorobenzylphosphonate dianionic, chris
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HG HGR61 0.115 ! | |
|
|
GROUP CD1--CE1 F1 O2
|
|
ATOM CD1 CG2R61 -0.115 ! // \\ \ /
|
|
ATOM HD1 HGR61 0.115 ! HG--CG CZ---CF---P1 (-2)
|
|
GROUP \ __ / / //\\
|
|
ATOM CD2 CG2R61 -0.115 ! CD2--CE2 F2 O4 O3
|
|
ATOM HD2 HGR61 0.115 ! | |
|
|
GROUP HD2 HE2
|
|
ATOM CE1 CG2R61 -0.24
|
|
ATOM HE1 HGR61 0.26
|
|
ATOM CE2 CG2R61 -0.24
|
|
ATOM HE2 HGR61 0.26
|
|
ATOM CZ CG2R61 -0.36
|
|
ATOM CF CG312 0.24
|
|
ATOM F1 FGA2 -0.28
|
|
ATOM F2 FGA2 -0.28
|
|
ATOM P1 PG2 2.00
|
|
ATOM O2 OG2P1 -1.12
|
|
ATOM O3 OG2P1 -1.12
|
|
ATOM O4 OG2P1 -1.12
|
|
|
|
BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2
|
|
BOND CE1 CZ CE2 CZ CZ CF
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2
|
|
BOND CF F1 CF F2 CF P1 P1 O2 P1 O3
|
|
BOND P1 O4
|
|
|
|
! IC table
|
|
IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CE2 CE1 *CZ CF 1.3750 120.00 180.00 120.00 1.4500
|
|
IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE1 CZ CF P1 1.3750 120.00 90.00 115.00 1.8800
|
|
IC P1 CZ *CF F1 1.8800 115.00 120.00 118.00 1.3530
|
|
IC F1 CZ *CF F2 1.3530 118.00 -120.00 118.00 1.3530
|
|
IC CZ CF P1 O2 1.4500 115.00 180.00 95.00 1.4800
|
|
IC O2 CF *P1 O3 1.4800 95.00 120.00 95.00 1.4800
|
|
IC O2 CF *P1 O4 1.4800 95.00 -120.00 95.00 1.4800
|
|
|
|
RESI EP_2 -2.00 ! C2H5O4P, Ethylphosphate, dianionic
|
|
!test CT3-CT2-ON2-P dihedral without complications from phosphate proton
|
|
GROUP ! H21
|
|
ATOM P1 PG2 1.10 ! |
|
|
ATOM O1 OG303 -0.40 ! H23--C2--H22
|
|
ATOM O2 OG2P1 -0.90 ! |
|
|
ATOM O3 OG2P1 -0.90 ! H11--C1--H12
|
|
ATOM O4 OG2P1 -0.90 ! |
|
|
GROUP ! O1
|
|
ATOM C1 CG321 -0.18 ! |
|
|
ATOM H11 HGA2 0.09 ! (-) O4==P1==O3 (-)
|
|
ATOM H12 HGA2 0.09 ! ||
|
|
GROUP ! O2
|
|
ATOM C2 CG331 -0.27
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
|
|
BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1
|
|
BOND C1 H11 C1 H12 C1 C2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
|
|
IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O2 O1 *P1 O3 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O2 O1 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O2 P1 O1 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC P1 O1 C1 C2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI IP_2 -2.00 ! C3H7O4P, isopropylphosphate, dianionic
|
|
!test CT3-CT1-ON2-P dihedral without complications from phosphate proton
|
|
GROUP ! H21
|
|
ATOM P1 PG2 1.10 ! |
|
|
ATOM O1 OG303 -0.40 ! H23--C2--H22 H31
|
|
ATOM O2 OG2P1 -0.90 ! | /
|
|
ATOM O3 OG2P1 -0.90 ! H11--C1----C3--H32
|
|
ATOM O4 OG2P1 -0.90 ! | \
|
|
GROUP ! O1 H33
|
|
ATOM C1 CG311 -0.09 ! |
|
|
ATOM H11 HGA1 0.09 ! (-) O4==P1==O3 (-)
|
|
! ||
|
|
GROUP ! O2
|
|
ATOM C2 CG331 -0.27
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
GROUP
|
|
ATOM C3 CG331 -0.27
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1
|
|
BOND C1 H11 C1 C2 C1 C3
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
|
|
IC C1 O1 P1 O2 0.0000 0.00 60.00 0.00 0.0000
|
|
IC O2 O1 *P1 O3 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O2 O1 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O2 P1 O1 C1 0.0000 0.00 60.00 0.00 0.0000
|
|
IC P1 O1 C1 C2 0.0000 0.00 220.00 0.00 0.0000
|
|
IC C2 O1 *C1 C3 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 O1 *C1 H11 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 C1 C2 H21 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 C1 C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H31 C1 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H31 C1 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI SAH 0.00 ! C14H20N6O5S, S-adenosyl-homocysteine
|
|
GROUP
|
|
ATOM N NG3P3 -0.30
|
|
ATOM HT1 HGP2 0.33 ! (2) HT1
|
|
ATOM HT2 HGP2 0.33 ! | /
|
|
ATOM HT3 HGP2 0.33 !(1)--CA--N--HT2 (+)
|
|
ATOM CA CG314 0.22 ! | \
|
|
ATOM HA HGA1 0.09 ! HA HT3
|
|
GROUP
|
|
ATOM CB CG321 -0.18
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09 ! HB1 HG1 H5' H4' O4' Adenine
|
|
GROUP ! | | | \ / \ /
|
|
ATOM CG CG321 -0.13 ! (1)--CB--CG--SD--C5'----C4' C1'-H1'
|
|
ATOM HG1 HGA2 0.09 ! | | | | |
|
|
ATOM HG2 HGA2 0.09 ! HB2 HG2 H5'' H3'-C3'--C2'-H21'
|
|
ATOM SD SG311 -0.10 ! kevo: symmetrized | |
|
|
ATOM C5' CG321 -0.13 ! H3T--O3' O2'-H2'
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09 ! OT2(-)
|
|
GROUP ! /
|
|
ATOM C CG2O3 0.34 !(2)-C
|
|
ATOM OT1 OG2D2 -0.67 ! \\
|
|
ATOM OT2 OG2D2 -0.67 ! OT1
|
|
GROUP
|
|
ATOM C4' CG3C51 0.16
|
|
ATOM H4' HGA1 0.09
|
|
ATOM O4' OG3C51 -0.50
|
|
ATOM C1' CG3C51 0.16
|
|
ATOM H1' HGA1 0.09
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.05
|
|
ATOM C5 CG2RC0 0.28
|
|
ATOM N7 NG2R50 -0.71
|
|
ATOM C8 CG2R53 0.34
|
|
ATOM H8 HGR52 0.12
|
|
ATOM N1 NG2R62 -0.74
|
|
ATOM C2 CG2R64 0.50
|
|
ATOM H2 HGR62 0.13
|
|
ATOM N3 NG2R62 -0.75
|
|
ATOM C4 CG2RC0 0.43
|
|
ATOM C6 CG2R64 0.46
|
|
ATOM N6 NG2S3 -0.77
|
|
ATOM H61 HGP4 0.38
|
|
ATOM H62 HGP4 0.38
|
|
GROUP
|
|
ATOM C2' CG3C51 0.14
|
|
ATOM H2'' HGA1 0.09
|
|
ATOM O2' OG311 -0.65
|
|
ATOM H2' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H3' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H3T HGP1 0.42
|
|
|
|
BOND C5' C4' C4' O4' C4' C3' O4' C1'
|
|
BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3
|
|
BOND C2 N1 C6 N6
|
|
BOND N6 H61 N6 H62 C6 C5 C5 N7
|
|
BOND C2' C3' C2' O2' O2' H2' C3' O3'
|
|
BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5'
|
|
BOND C5' H5'' C8 H8 C2 H2
|
|
BOND N CA O3' H3T
|
|
BOND CB CA CG CB SD CG C5' SD C CA
|
|
BOND CA HA CB HB1 CB HB2 CG HG1 CG HG2
|
|
BOND HT1 N HT2 N HT3 N OT2 C
|
|
DOUBLE N1 C6 C2 N3 C4 C5 N7 C8
|
|
DOUBLE C OT1
|
|
IMPR N6 C6 H61 H62 C6 N1 C5 N6
|
|
IMPR OT1 CA OT2 C
|
|
|
|
IC C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 !delta
|
|
IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160
|
|
IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212
|
|
IC C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 !puck
|
|
IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896
|
|
IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi
|
|
IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212
|
|
IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284
|
|
IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0
|
|
IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0
|
|
IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0
|
|
IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0
|
|
IC N CA CB CG 1.4863 111.52 -68.05 114.80 1.5438
|
|
IC CA CB CG SD 1.5495 114.80 -169.85 111.97 1.8249
|
|
IC HT1 CA *N HT2 1.0633 98.00 113.14 109.99 1.0338
|
|
IC HT1 CA *N HT3 1.0633 98.00 -117.28 113.48 1.0305
|
|
IC HT1 N CA CB 1.0633 98.00 -136.27 111.52 1.5495
|
|
IC CB N *CA C 1.5495 111.52 123.39 106.34 1.5395
|
|
IC CB N *CA HA 1.5495 111.52 -122.64 109.49 1.0806
|
|
IC CG CA *CB HB1 1.5438 114.80 125.78 110.22 1.1112
|
|
IC CG CA *CB HB2 1.5438 114.80 -119.31 106.97 1.1179
|
|
IC SD CB *CG HG1 1.8249 111.97 120.25 107.22 1.1112
|
|
IC SD CB *CG HG2 1.8249 111.97 -122.78 110.68 1.1101
|
|
IC CB CG SD C5' 1.5438 111.97 149.65 104.32 1.8303
|
|
IC CG SD C5' C4' 1.8249 104.32 -59.34 117.91 1.5403
|
|
IC C4' SD *C5' H5' 1.5403 117.91 122.31 108.22 1.1127
|
|
IC C4' SD *C5' H5'' 1.5403 117.91 -122.71 108.62 1.1118
|
|
IC N CA C OT1 1.4863 106.34 -166.34 117.88 1.2492
|
|
IC OT1 CA *C OT2 1.2492 117.88 -178.37 117.42 1.2654
|
|
IC SD C5' C4' O4' 1.8303 117.91 169.12 108.69 1.4591
|
|
IC O4' C5' *C4' C3' 1.4591 108.69 118.83 122.55 1.5499
|
|
IC O4' C5' *C4' H4' 1.4591 108.69 -116.07 109.38 1.1099
|
|
IC C5' C4' O4' C1' 1.5403 108.69 133.30 108.22 1.4240
|
|
IC C4' O4' C1' N9 1.4591 108.22 -159.13 111.15 1.4614
|
|
IC N9 O4' *C1' C2' 1.4614 111.15 124.24 102.39 1.5135
|
|
IC N9 O4' *C1' H1' 1.4614 111.15 -119.53 107.46 1.1156
|
|
IC C4 C1' *N9 C8 1.3837 126.86 175.00 127.05 1.3697
|
|
IC C1' N9 C4 C5 1.4614 126.86 176.84 105.37 1.3831
|
|
IC C5 N9 *C4 N3 1.3831 105.37 179.25 128.02 1.3472
|
|
IC N9 C4 C5 C6 1.3837 105.37 179.94 116.97 1.4115
|
|
IC C6 C4 *C5 N7 1.4115 116.97 179.52 110.80 1.3914
|
|
IC N7 N9 *C8 H8 1.3073 113.91 -179.74 121.60 1.0918
|
|
IC C4 C5 C6 N1 1.3831 116.97 -0.21 118.01 1.3524
|
|
IC N1 C5 *C6 N6 1.3524 118.01 -179.35 123.62 1.3438
|
|
IC N3 N1 *C2 H2 1.3403 129.44 -179.97 115.20 1.0945
|
|
IC C5 C6 N6 H61 1.4115 123.62 179.97 117.15 0.9949
|
|
IC C3' C1' *C2' O2' 1.5132 95.49 115.41 113.17 1.4151
|
|
IC C3' C1' *C2' H2'' 1.5132 95.49 -116.10 112.79 1.1120
|
|
IC C1' C2' O2' H2' 1.5135 113.17 177.31 109.89 0.9633
|
|
IC C4' C3' O3' H3T 1.5499 116.35 167.44 110.25 0.9629
|
|
|
|
!residue SAH is from orginal top_all36_cgenff.rtf
|
|
!patch SAH is from top_cgenff_all_2a.validate_typer.inp
|
|
!patch SAH 0.00 ! Patch for ade to get S-adenosyl-homocysteine
|
|
PRES SAHP 0.00 ! Patch for ade to get S-adenosyl-homocysteine
|
|
DELETE ATOM P ! ade has to be generated prior to application of
|
|
DELETE ATOM O1P ! this patch in a separate patch command
|
|
DELETE ATOM O2P
|
|
DELETE ATOM O5'
|
|
GROUP
|
|
ATOM N NG3P3 -0.30
|
|
ATOM HT1 HGP2 0.33 ! (2) HT1
|
|
ATOM HT2 HGP2 0.33 ! | /
|
|
ATOM HT3 HGP2 0.33 !(1)--CA--N--HT2 (+)
|
|
ATOM CA CG314 0.22 ! | \
|
|
ATOM HA HGA1 0.09 ! HA HT3
|
|
GROUP
|
|
ATOM CB CG321 -0.18
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09 ! HB1 HG1 H5' H4' O4' Adenine
|
|
GROUP ! | | | \ / \ /
|
|
ATOM CG CG321 -0.13 ! (1)--CB--CG--SD--C5'----C4' C1'-H1'
|
|
ATOM HG1 HGA2 0.09 ! | | | | |
|
|
ATOM HG2 HGA2 0.09 ! HB2 HG2 H5'' H3'-C3'--C2'-H21'
|
|
ATOM SD SG311 -0.10 ! kevo: symmetrized | |
|
|
ATOM C5' CG321 -0.13 ! H3T--O3' O2'-H2'
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09 ! OT2(-)
|
|
GROUP ! /
|
|
ATOM C CG2O3 0.34 !(2)-C
|
|
ATOM OT1 OG2D2 -0.67 ! \\
|
|
ATOM OT2 OG2D2 -0.67 ! OT1
|
|
GROUP !This comment is read by the create_release script; do not remove!
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H3' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H3T HGP1 0.42
|
|
|
|
DOUB C OT1
|
|
BOND N CA O3' H3T
|
|
BOND CB CA CG CB SD CG C5' SD C CA
|
|
BOND CA HA CB HB1 CB HB2 CG HG1 CG HG2
|
|
BOND HT1 N HT2 N HT3 N OT2 C
|
|
IMPR C OT1 OT2 CA
|
|
|
|
!DONOR HT1 N
|
|
!DONOR HT2 N
|
|
!DONOR HT3 N
|
|
!ACCEPTOR OT1 C
|
|
!ACCEPTOR OT2 C
|
|
|
|
IC N CA CB CG 1.4863 111.52 -68.05 114.80 1.5438
|
|
IC CA CB CG SD 1.5495 114.80 -169.85 111.97 1.8249
|
|
IC HT1 CA *N HT2 1.0633 98.00 113.14 109.99 1.0338
|
|
IC HT1 CA *N HT3 1.0633 98.00 -117.28 113.48 1.0305
|
|
IC HT1 N CA CB 1.0633 98.00 -136.27 111.52 1.5495
|
|
IC CB N *CA C 1.5495 111.52 123.39 106.34 1.5395
|
|
IC CB N *CA HA 1.5495 111.52 -122.64 109.49 1.0806
|
|
IC CG CA *CB HB1 1.5438 114.80 125.78 110.22 1.1112
|
|
IC CG CA *CB HB2 1.5438 114.80 -119.31 106.97 1.1179
|
|
IC SD CB *CG HG1 1.8249 111.97 120.25 107.22 1.1112
|
|
IC SD CB *CG HG2 1.8249 111.97 -122.78 110.68 1.1101
|
|
IC CB CG SD C5' 1.5438 111.97 149.65 104.32 1.8303
|
|
IC CG SD C5' C4' 1.8249 104.32 -59.34 117.91 1.5403
|
|
IC C4' SD *C5' H5' 1.5403 117.91 122.31 108.22 1.1127
|
|
IC C4' SD *C5' H5'' 1.5403 117.91 -122.71 108.62 1.1118
|
|
IC N CA C OT1 1.4863 106.34 -166.34 117.88 1.2492
|
|
IC OT1 CA *C OT2 1.2492 117.88 -178.37 117.42 1.2654
|
|
IC SD C5' C4' O4' 1.8303 117.91 169.12 108.69 1.4591
|
|
IC O4' C5' *C4' C3' 1.4591 108.69 118.83 122.55 1.5499
|
|
IC O4' C5' *C4' H4' 1.4591 108.69 -116.07 109.38 1.1099
|
|
IC C5' C4' O4' C1' 1.5403 108.69 133.30 108.22 1.4240
|
|
IC C4' O4' C1' N9 1.4591 108.22 -159.13 111.15 1.4614
|
|
IC N9 O4' *C1' C2' 1.4614 111.15 124.24 102.39 1.5135
|
|
IC N9 O4' *C1' H1' 1.4614 111.15 -119.53 107.46 1.1156
|
|
IC C4 C1' *N9 C8 1.3837 126.86 175.00 127.05 1.3697
|
|
IC C1' N9 C4 C5 1.4614 126.86 176.84 105.37 1.3831
|
|
IC C5 N9 *C4 N3 1.3831 105.37 179.25 128.02 1.3472
|
|
IC N9 C4 C5 C6 1.3837 105.37 179.94 116.97 1.4115
|
|
IC C6 C4 *C5 N7 1.4115 116.97 179.52 110.80 1.3914
|
|
IC N7 N9 *C8 H8 1.3073 113.91 -179.74 121.60 1.0918
|
|
IC C4 C5 C6 N1 1.3831 116.97 -0.21 118.01 1.3524
|
|
IC N1 C5 *C6 N6 1.3524 118.01 -179.35 123.62 1.3438
|
|
IC N3 N1 *C2 H2 1.3403 129.44 -179.97 115.20 1.0945
|
|
IC C5 C6 N6 H61 1.4115 123.62 179.97 117.15 0.9949
|
|
IC C3' C1' *C2' O2' 1.5132 95.49 115.41 113.17 1.4151
|
|
IC C3' C1' *C2' H2'' 1.5132 95.49 -116.10 112.79 1.1120
|
|
IC C1' C2' O2' H2' 1.5135 113.17 177.31 109.89 0.9633
|
|
IC C4' C3' O3' H3T 1.5499 116.35 167.44 110.25 0.9629
|
|
|
|
RESI INDO 0.00 ! C8H7N, indole, adm jr., atm
|
|
!RING 5 CG CD1 NE1 CE2 CD2
|
|
!RING 6 CD2 CE2 CZ2 CH2 CZ3 CE3
|
|
GROUP
|
|
ATOM HG HGR51 0.14 ! HE3
|
|
ATOM CG CG2R51 -0.17 ! |
|
|
ATOM CD2 CG2RC0 0.11 ! HG CE3
|
|
ATOM CD1 CG2R51 -0.15 ! \ / \\
|
|
ATOM HD1 HGR52 0.22 ! CG-----CD2 CZ3-HZ3
|
|
ATOM NE1 NG2R51 -0.51 ! || || |
|
|
ATOM HE1 HGP1 0.37 ! CD1 CE2 CH2-HH2
|
|
ATOM CE2 CG2RC0 0.24 ! / \ / \ //
|
|
ATOM CE3 CG2R61 -0.25 ! HD1 NE1 CZ2
|
|
ATOM HE3 HGR61 0.17 ! | |
|
|
ATOM CZ2 CG2R61 -0.27 ! HE1 HZ2
|
|
ATOM HZ2 HGR61 0.16
|
|
ATOM CZ3 CG2R61 -0.20
|
|
ATOM HZ3 HGR61 0.14
|
|
ATOM CH2 CG2R61 -0.14
|
|
ATOM HH2 HGR61 0.14
|
|
BOND CG HG CD2 CG NE1 CD1
|
|
BOND CZ2 CE2
|
|
BOND CZ3 CH2 CD2 CE3 NE1 CE2
|
|
BOND CD1 HD1 NE1 HE1 CE3 HE3
|
|
BOND CZ3 HZ3 CH2 HH2 CZ2 HZ2
|
|
DOUBLE CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3
|
|
DONOR HE1 NE1
|
|
IC CG CD1 NE1 CE2 1.3650 110.50 0.00 112.00 1.3700
|
|
IC CD1 CG CD2 CE2 1.3650 106.40 0.00 108.00 1.3850
|
|
IC CD2 CG CD1 NE1 1.4300 106.40 0.00 110.50 1.3700
|
|
IC CE2 CG *CD2 CE3 1.3850 108.00 180.00 133.50 1.3600
|
|
IC CE2 CD2 CE3 CZ3 1.3850 110.00 0.00 113.20 1.3750
|
|
IC CD2 CE3 CZ3 CH2 1.3600 113.20 0.00 120.00 1.3750
|
|
IC CE3 CZ3 CH2 CZ2 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CZ3 CD2 *CE3 HE3 1.3750 113.20 180.00 122.00 1.0800
|
|
IC CH2 CE3 *CZ3 HZ3 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CZ2 CZ3 *CH2 HH2 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE2 CH2 *CZ2 HZ2 1.3600 113.20 180.00 120.00 1.0800
|
|
IC CD1 CE2 *NE1 HE1 1.3700 112.00 180.00 126.00 0.9760
|
|
IC CG NE1 *CD1 HD1 1.3650 110.50 180.00 125.00 1.0800
|
|
IC CD1 CD2 *CG HG 1.3650 106.40 180.00 126.40 1.0800
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI MIND 0.00 ! C9H9N, 3-methylindole, adm jr., atm
|
|
GROUP
|
|
ATOM CB CG331 -0.27
|
|
ATOM HB1 HGA3 0.09
|
|
ATOM HB2 HGA3 0.09
|
|
ATOM HB3 HGA3 0.09
|
|
GROUP
|
|
ATOM CG CG2R51 -0.03
|
|
ATOM CD2 CG2RC0 0.11
|
|
ATOM CD1 CG2R51 -0.15
|
|
ATOM HD1 HGR52 0.22
|
|
ATOM NE1 NG2R51 -0.51
|
|
ATOM HE1 HGP1 0.37
|
|
ATOM CE2 CG2RC0 0.24
|
|
ATOM CE3 CG2R61 -0.25
|
|
ATOM HE3 HGR61 0.17
|
|
ATOM CZ2 CG2R61 -0.27
|
|
ATOM HZ2 HGR61 0.16
|
|
ATOM CZ3 CG2R61 -0.20
|
|
ATOM HZ3 HGR61 0.14
|
|
ATOM CH2 CG2R61 -0.14
|
|
ATOM HH2 HGR61 0.14
|
|
BOND CB HB1 CB HB2 CB HB3
|
|
BOND CG CB CD2 CG NE1 CD1
|
|
BOND CZ2 CE2
|
|
BOND CZ3 CH2 CD2 CE3 NE1 CE2
|
|
BOND CD1 HD1 NE1 HE1 CE3 HE3
|
|
BOND CZ3 HZ3 CH2 HH2 CZ2 HZ2
|
|
DOUBLE CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3
|
|
DONOR HE1 NE1
|
|
IC CB CG CD1 NE1 1.4920 127.00 180.00 110.50 1.3700
|
|
IC CG CD1 NE1 CE2 1.3650 110.50 0.00 112.00 1.3700
|
|
IC CD1 CG CD2 CE2 1.3650 106.40 0.00 108.00 1.3850
|
|
IC CD2 CB *CG CD1 1.4300 126.70 180.00 127.00 1.3650
|
|
IC HB1 CB CG CD1 1.1110 109.50 0.00 127.00 1.3650
|
|
IC HB2 CB CG CD1 1.1110 109.50 120.00 127.00 1.3650
|
|
IC HB3 CB CG CD1 1.1110 109.50 240.00 127.00 1.3650
|
|
IC CD2 CG CD1 NE1 1.4300 106.40 0.00 110.50 1.3700
|
|
IC CE2 CG *CD2 CE3 1.3850 108.00 180.00 133.50 1.3600
|
|
IC CE2 CD2 CE3 CZ3 1.3850 110.00 0.00 113.20 1.3750
|
|
IC CD2 CE3 CZ3 CH2 1.3600 113.20 0.00 120.00 1.3750
|
|
IC CE3 CZ3 CH2 CZ2 1.3750 120.00 0.00 120.00 1.3750
|
|
IC CZ3 CD2 *CE3 HE3 1.3750 113.20 180.00 122.00 1.0800
|
|
IC CH2 CE3 *CZ3 HZ3 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CZ2 CZ3 *CH2 HH2 1.3750 120.00 180.00 120.00 1.0800
|
|
IC CE2 CH2 *CZ2 HZ2 1.3600 113.20 180.00 120.00 1.0800
|
|
IC CD1 CE2 *NE1 HE1 1.3700 112.00 180.00 126.00 0.9760
|
|
IC CG NE1 *CD1 HD1 1.3650 110.50 180.00 125.00 1.0800
|
|
|
|
|
|
RESI EIND 0.00 ! C10H11N, ethylindole, adm jr., atm
|
|
GROUP
|
|
ATOM CA CG331 -0.27 ! HA2
|
|
ATOM HA1 HGA3 0.09 ! |
|
|
ATOM HA2 HGA3 0.09 ! HA1-CA-HA3 HE3
|
|
ATOM HA3 HGA3 0.09 ! | |
|
|
GROUP ! HB1-CB-HB2 CE3
|
|
ATOM CB CG321 -0.18 ! \ / \\
|
|
ATOM HB1 HGA2 0.09 ! CG-----CD2 CZ3-HZ3
|
|
ATOM HB2 HGA2 0.09 ! || || |
|
|
GROUP ! CD1 CE2 CH2-HH2
|
|
ATOM CG CG2R51 -0.03 ! / \ / \ //
|
|
ATOM CD2 CG2RC0 0.11 ! HD1 NE1 CZ2
|
|
ATOM CD1 CG2R51 -0.15 ! | |
|
|
ATOM HD1 HGR52 0.22 ! HE1 HZ2
|
|
ATOM NE1 NG2R51 -0.51
|
|
ATOM HE1 HGP1 0.37
|
|
ATOM CE2 CG2RC0 0.24
|
|
ATOM CE3 CG2R61 -0.25
|
|
ATOM HE3 HGR61 0.17
|
|
ATOM CZ2 CG2R61 -0.27
|
|
ATOM HZ2 HGR61 0.16
|
|
ATOM CZ3 CG2R61 -0.20
|
|
ATOM HZ3 HGR61 0.14
|
|
ATOM CH2 CG2R61 -0.14
|
|
ATOM HH2 HGR61 0.14
|
|
BOND CA HA1 CA HA2 CA HA3
|
|
BOND CA CB CB HB1 CB HB2
|
|
BOND CG CB CD2 CG NE1 CD1
|
|
BOND CZ2 CE2
|
|
BOND CZ3 CH2 CD2 CE3 NE1 CE2
|
|
BOND CD1 HD1 NE1 HE1 CE3 HE3
|
|
BOND CZ3 HZ3 CH2 HH2 CZ2 HZ2
|
|
DOUBLE CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3
|
|
DONOR HE1 NE1
|
|
IC CA CB CG CD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CB CG CD1 NE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC HA1 CB *CA HA2 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC HA1 CB *CA HA3 0.0000 0.0000 240.0000 0.0000 0.0000
|
|
IC CA CG *CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CA CG *CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000
|
|
IC CG CD1 NE1 CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD2 CB *CG CD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CD1 CG CD2 CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD2 CG CD1 NE1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 CE3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CD2 CE3 CZ3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD2 CE3 CZ3 CH2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE3 CZ3 CH2 CZ2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CZ3 CD2 *CE3 HE3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CH2 CE3 *CZ3 HZ3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ2 CZ3 *CH2 HH2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CH2 *CZ2 HZ2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CD1 CE2 *NE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CG NE1 *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
!IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
!reset default patches
|
|
DEFA FIRS NONE LAST NONE
|
|
|
|
RESI BFL 0.00 ! C12H10, biphenyl, peml.
|
|
!RING 6 CG1 CD1 CE1 CZ1 CE2 CD2
|
|
!RING 6 CG2 CD3 CE3 CZ2 CE4 CD4
|
|
GROUP
|
|
ATOM CG1 CG2R67 0.000
|
|
ATOM CG2 CG2R67 0.000
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115 ! HE1 HD1 HD3 HE3
|
|
ATOM CE2 CG2R61 -0.115 ! \ / \ /
|
|
ATOM HE2 HGR61 0.115 ! CE1--CD1 CD3--CE3
|
|
ATOM CZ1 CG2R61 -0.115 ! / \ / \
|
|
ATOM HZ1 HGR61 0.115 ! HZ1--CZ1 CG1---CG2 CZ2--HZ2
|
|
ATOM CD3 CG2R61 -0.115 ! \ / \ /
|
|
ATOM HD3 HGR61 0.115 ! CE2--CD2 CD4--CE4
|
|
ATOM CD4 CG2R61 -0.115 ! / \ / \
|
|
ATOM HD4 HGR61 0.115 ! HE2 HD2 HD4 HE4
|
|
ATOM CE3 CG2R61 -0.115
|
|
ATOM HE3 HGR61 0.115
|
|
ATOM CE4 CG2R61 -0.115
|
|
ATOM HE4 HGR61 0.115
|
|
ATOM CZ2 CG2R61 -0.115
|
|
ATOM HZ2 HGR61 0.115
|
|
|
|
BOND CD1 CG1 CG1 CD2 CG1 CG2
|
|
BOND CD2 CE2 CE2 CZ1 CZ1 CE1
|
|
BOND CE1 CD1 CG2 CD3 CD3 CE3
|
|
BOND CE3 CZ2 CZ2 CE4 CE4 CD4
|
|
BOND CD4 CG2
|
|
BOND CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CD3 HD3
|
|
BOND CD4 HD4 CE3 HE3 CE4 HE4
|
|
BOND CZ1 HZ1 CZ2 HZ2
|
|
|
|
IC CG2 CG1 CD1 CE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD1 CG2 *CG1 CD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG2 CG1 CD1 CE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE1 CG1 *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG2 CG1 CD2 CE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CG1 *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG1 CD1 CE1 CZ1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ1 CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ1 CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CE1 *CZ1 HZ1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD1 CG1 CG2 CD4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD4 CG1 *CG2 CD3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG1 CG2 CD3 CE3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE3 CG2 *CD3 HD3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG1 CG2 CD4 CE4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE4 CG2 *CD4 HD4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG2 CD3 CE3 CZ2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ2 CD3 *CE3 HE3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ2 CD4 *CE4 HE4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE4 CE3 *CZ2 HZ2 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI BF6 -2.00 ! C16H12O6, biphenyl analog, peml.
|
|
!KEVO: charges adjusted to reflect updated acetone L-J.
|
|
!Resulting charges are unlikey to be good ==> re-optimize?
|
|
GROUP
|
|
ATOM CG1 CG2R67 0.000
|
|
ATOM CG2 CG2R67 0.000
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115 ! HE1 HD1 HD3 HE3
|
|
ATOM HE1 HGR61 0.115 ! \ / \ /
|
|
ATOM CE2 CG2R61 -0.115 ! CE1--CD1 CD3--CE3
|
|
ATOM HE2 HGR61 0.115 ! / \ / \
|
|
ATOM CZ1 CG2R61 0.000 ! SUBS--CZ1 CG1---CG2 CZ2--SUBS
|
|
ATOM CD3 CG2R61 -0.115 ! \ / \ /
|
|
ATOM HD3 HGR61 0.115 ! CE2--CD2 CD4--CE4
|
|
ATOM CD4 CG2R61 -0.115 ! / \ / \
|
|
ATOM HD4 HGR61 0.115 ! HE2 HD2 HD4 HE4
|
|
ATOM CE3 CG2R61 -0.115
|
|
ATOM HE3 HGR61 0.115
|
|
ATOM CE4 CG2R61 -0.115
|
|
ATOM HE4 HGR61 0.115
|
|
ATOM CZ2 CG2R61 0.000
|
|
|
|
GROUP
|
|
ATOM C1 CG2O5 0.38
|
|
ATOM O1 OG2D3 -0.48 ! O1
|
|
ATOM C2 CG311 0.17 ! //
|
|
ATOM H2 HGA1 0.09 !Ring--C1 H2
|
|
ATOM O2A OG311 -0.60 ! \ /
|
|
ATOM H2A HGP1 0.32 ! C2--O2A--H2A
|
|
ATOM O2B OG312 -0.88 ! \
|
|
! O2B (-)
|
|
GROUP
|
|
ATOM C3 CG2O5 0.38
|
|
ATOM O3 OG2D3 -0.48
|
|
ATOM C4 CG311 0.17
|
|
ATOM H4 HGA1 0.09
|
|
ATOM O4A OG311 -0.60
|
|
ATOM H4A HGP1 0.32
|
|
ATOM O4B OG312 -0.88
|
|
|
|
BOND CD1 CG1 CG1 CD2 CG1 CG2
|
|
BOND CD2 CE2 CE2 CZ1 CZ1 CE1
|
|
BOND CE1 CD1 CG2 CD3 CD3 CE3
|
|
BOND CE3 CZ2 CZ2 CE4 CE4 CD4
|
|
BOND CD4 CG2
|
|
|
|
BOND CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CD3 HD3
|
|
BOND CD4 HD4 CE3 HE3 CE4 HE4
|
|
|
|
BOND CZ1 C1 C1 O1 C1 C2
|
|
BOND C2 H2 C2 O2A O2A H2A
|
|
BOND C2 O2B
|
|
BOND CZ2 C3 C3 O3 C3 C4
|
|
BOND C4 H4 C4 O4A O4A H4A
|
|
BOND C4 O4B
|
|
|
|
IMPR C1 CZ1 C2 O1
|
|
IMPR C3 CZ2 C4 O3
|
|
|
|
IC CD1 CG2 *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CG2 CG1 CD1 CE1 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG2 CG1 CD2 CE2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CD1 CG1 CG2 CD4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CD4 CG1 *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CG1 CG2 CD3 CE3 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG1 CG2 CD4 CE4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000
|
|
IC CZ1 C1 C2 O2A 1.4000 120.00 -60.00 110.00 1.4000
|
|
IC O2A C1 *C2 O2B 1.4000 110.00 120.00 110.00 1.4000
|
|
IC O2A C1 *C2 H2 1.4000 110.00 -120.00 110.00 1.1000
|
|
IC C1 C2 O2A H2A 1.4000 110.00 180.00 110.00 0.9000
|
|
IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000
|
|
IC CZ2 C3 C4 O4A 1.4000 120.00 -60.00 110.00 1.4000
|
|
IC O4A C3 *C4 O4B 1.4000 110.00 120.00 110.00 1.4000
|
|
IC O4A C3 *C4 H4 1.4000 110.00 -120.00 110.00 1.1000
|
|
IC C3 C4 O4A H4A 1.4000 110.00 180.00 110.00 0.9000
|
|
|
|
RESI BF7 -2.00 ! C16H8O6, biphenyl analog, peml.
|
|
!KEVO: charges adjusted to reflect updated acetone L-J.
|
|
!Resulting charges are probably not that bad.
|
|
GROUP
|
|
ATOM CG1 CG2R67 0.00
|
|
ATOM CG2 CG2R67 0.00
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115 ! HE1 HD1 HD3 HE3
|
|
GROUP ! \ / \ /
|
|
ATOM CZ1 CG2R61 0.000 ! CE1--CD1 CD3--CE3
|
|
GROUP ! / \ / \
|
|
ATOM CD3 CG2R61 -0.115 ! SUBS--CZ1 CG1---CG2 CZ2--SUBS
|
|
ATOM HD3 HGR61 0.115 ! \ / \ /
|
|
GROUP ! CE2--CD2 CD4--CE4
|
|
ATOM CD4 CG2R61 -0.115 ! / \ / \
|
|
ATOM HD4 HGR61 0.115 ! HE2 HD2 HD4 HE4
|
|
GROUP
|
|
ATOM CE3 CG2R61 -0.115
|
|
ATOM HE3 HGR61 0.115
|
|
GROUP
|
|
ATOM CE4 CG2R61 -0.115
|
|
ATOM HE4 HGR61 0.115
|
|
GROUP
|
|
ATOM CZ2 CG2R61 0.000
|
|
GROUP
|
|
ATOM C1 CG2O5 0.38 ! O
|
|
ATOM O1 OG2D3 -0.48 ! //
|
|
ATOM C2 CG2O3 0.62 ! Ring-C
|
|
ATOM O2A OG2D2 -0.76 ! \
|
|
ATOM O2B OG2D2 -0.76 ! C==O
|
|
GROUP ! |
|
|
ATOM C3 CG2O5 0.38 ! O (-)
|
|
ATOM O3 OG2D3 -0.48
|
|
ATOM C4 CG2O3 0.62
|
|
ATOM O4A OG2D2 -0.76
|
|
ATOM O4B OG2D2 -0.76
|
|
|
|
BOND CD1 CG1 CG1 CD2 CG1 CG2
|
|
BOND CD2 CE2 CE2 CZ1 CZ1 CE1
|
|
BOND CE1 CD1 CG2 CD3 CD3 CE3
|
|
BOND CE3 CZ2 CZ2 CE4 CE4 CD4
|
|
BOND CD4 CG2
|
|
BOND CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CD3 HD3
|
|
BOND CD4 HD4 CE3 HE3 CE4 HE4
|
|
BOND CZ1 C1 CZ2 C3
|
|
BOND C1 O1 C1 C2 C2 O2A
|
|
BOND C2 O2B
|
|
BOND C3 O3 C3 C4 C4 O4A
|
|
BOND C4 O4B
|
|
IMPR C1 C2 CZ1 O1
|
|
IMPR C2 O2B O2A C1
|
|
IMPR C3 C4 CZ2 O3
|
|
IMPR C4 O4B O4A C3
|
|
|
|
IC CD1 CG2 *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CG2 CG1 CD1 CE1 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG2 CG1 CD2 CE2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CD1 CG1 CG2 CD4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CD4 CG1 *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CG1 CG2 CD3 CE3 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG1 CG2 CD4 CE4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000
|
|
IC CZ1 C1 C2 O2A 1.4000 120.00 -60.00 110.00 1.4000
|
|
IC O2A C1 *C2 O2B 1.4000 110.00 120.00 110.00 1.4000
|
|
IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000
|
|
IC CZ2 C3 C4 O4A 1.4000 120.00 -60.00 110.00 1.4000
|
|
IC O4A C3 *C4 O4B 1.4000 110.00 120.00 110.00 1.4000
|
|
|
|
RESI BCA -2.00 ! C14H8O4, biphenyl analog, peml., acid analog
|
|
GROUP
|
|
ATOM CG1 CG2R67 0.000
|
|
ATOM CG2 CG2R67 0.000
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP ! HE1 HD1 HD3 HE3
|
|
ATOM CE1 CG2R61 -0.115 ! \ / \ /
|
|
ATOM HE1 HGR61 0.115 ! CE1--CD1 CD3--CE3
|
|
GROUP ! / \ / \
|
|
ATOM CE2 CG2R61 -0.115 ! SUBS--CZ1 CG1---CG2 CZ2--SUBS
|
|
ATOM HE2 HGR61 0.115 ! \ / \ /
|
|
GROUP ! CE2--CD2 CD4--CE4
|
|
ATOM CD3 CG2R61 -0.115 ! / \ / \
|
|
ATOM HD3 HGR61 0.115 ! HE2 HD2 HD4 HE4
|
|
GROUP
|
|
ATOM CD4 CG2R61 -0.115
|
|
ATOM HD4 HGR61 0.115
|
|
GROUP
|
|
ATOM CE3 CG2R61 -0.115
|
|
ATOM HE3 HGR61 0.115
|
|
GROUP
|
|
ATOM CE4 CG2R61 -0.115
|
|
ATOM HE4 HGR61 0.115
|
|
GROUP
|
|
ATOM CZ1 CG2R61 -0.10 ! O
|
|
ATOM C1 CG2O3 0.62 ! //
|
|
ATOM O1A OG2D2 -0.76 ! Ring-C (-)
|
|
ATOM O1B OG2D2 -0.76 ! \
|
|
GROUP ! O
|
|
ATOM CZ2 CG2R61 -0.10
|
|
ATOM C2 CG2O3 0.62
|
|
ATOM O2A OG2D2 -0.76
|
|
ATOM O2B OG2D2 -0.76
|
|
|
|
BOND CD1 CG1 CG1 CD2 CG1 CG2
|
|
BOND CD2 CE2 CE2 CZ1 CZ1 CE1
|
|
BOND CE1 CD1 CG2 CD3 CD3 CE3
|
|
BOND CE3 CZ2 CZ2 CE4 CE4 CD4
|
|
BOND CD4 CG2
|
|
BOND CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CD3 HD3
|
|
BOND CD4 HD4 CE3 HE3 CE4 HE4
|
|
BOND CZ1 C1 C1 O1A C1 O1B
|
|
BOND CZ2 C2 C2 O2A C2 O2B
|
|
IMPR C1 O1B O1A CZ1
|
|
IMPR C2 O2B O2A CZ2
|
|
|
|
IC CD1 CG2 *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CG2 CG1 CD1 CE1 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG2 CG1 CD2 CE2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CD1 CG1 CG2 CD4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CD4 CG1 *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CG1 CG2 CD3 CE3 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG1 CG2 CD4 CE4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE1 CZ1 C1 O1A 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O1A CZ1 *C1 O1B 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE4 CE3 *CZ2 C2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE3 CZ2 C2 O2A 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O2A CZ2 *C2 O2B 1.4000 120.00 180.00 120.00 1.4000
|
|
|
|
|
|
RESI C36 -2.00 ! C16H12O7, biphenyl with bridging O analog, peml.
|
|
!KEVO: charges adjusted to reflect updated acetone L-J.
|
|
!Resulting charges are unlikey to be good ==> re-optimize?
|
|
GROUP ! hydrated aldehyde analog (ionized)
|
|
ATOM CG1 CG2R61 0.215
|
|
ATOM O OG301 -0.430
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115 ! HE3
|
|
ATOM CD2 CG2R61 -0.115 ! \ /
|
|
ATOM HD2 HGR61 0.115 ! CD3--CE3
|
|
ATOM CE1 CG2R61 -0.115 ! / \
|
|
ATOM HE1 HGR61 0.115 ! HD1 O ---CG2 CZ2--SUBS
|
|
ATOM CE2 CG2R61 -0.115 ! \ / \ /
|
|
ATOM HE2 HGR61 0.115 ! CD1--CG1 CD4--CE4
|
|
ATOM CZ1 CG2R61 0.000 ! / \ / \
|
|
ATOM CG2 CG2R61 0.215 ! HE1--CE1 CD2--HD2 HD4 HE4
|
|
ATOM CD3 CG2R61 -0.115 ! \ /
|
|
ATOM HD3 HGR61 0.115 ! CZ1--CE2
|
|
ATOM CD4 CG2R61 -0.115 ! / \
|
|
ATOM HD4 HGR61 0.115 ! SUBS HE2
|
|
ATOM CE3 CG2R61 -0.115
|
|
ATOM HE3 HGR61 0.115
|
|
ATOM CE4 CG2R61 -0.115
|
|
ATOM HE4 HGR61 0.115
|
|
ATOM CZ2 CG2R61 0.000
|
|
GROUP
|
|
ATOM C1 CG2O5 0.38 ! O1
|
|
ATOM O1 OG2D3 -0.48 ! //
|
|
ATOM C2 CG311 0.17 !Ring--C1 H2
|
|
ATOM H2 HGA1 0.09 ! \ /
|
|
ATOM O2A OG311 -0.60 ! C2--OH
|
|
ATOM H2A HGP1 0.32 ! \
|
|
ATOM O2B OG312 -0.88 ! O (-)
|
|
GROUP
|
|
ATOM C3 CG2O5 0.38
|
|
ATOM O3 OG2D3 -0.48
|
|
ATOM C4 CG311 0.17
|
|
ATOM H4 HGA1 0.09
|
|
ATOM O4A OG311 -0.60
|
|
ATOM H4A HGP1 0.32
|
|
ATOM O4B OG312 -0.88
|
|
|
|
BOND CD1 CG1 CG1 CD2 CG1 O
|
|
BOND CD2 CE2 CE2 CZ1 CZ1 CE1
|
|
BOND CE1 CD1 CG2 CD3 CD3 CE3
|
|
BOND CE3 CZ2 CZ2 CE4 CE4 CD4
|
|
BOND CD4 CG2 CG2 O
|
|
BOND CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CD3 HD3
|
|
BOND CD4 HD4 CE3 HE3 CE4 HE4
|
|
BOND CZ1 C1 C1 O1 C1 C2
|
|
BOND C2 H2 C2 O2A O2A H2A
|
|
BOND C2 O2B
|
|
BOND CZ2 C3 C3 O3 C3 C4
|
|
BOND C4 H4 C4 O4A O4A H4A
|
|
BOND C4 O4B
|
|
|
|
IMPR C1 CZ1 C2 O1
|
|
IMPR C3 CZ2 C4 O3
|
|
|
|
IC CD1 O *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O CG1 CD1 CE1 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC O CG1 CD2 CE2 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CD1 CG1 O CG2 1.4000 120.00 -144.00 120.00 1.3820
|
|
IC CG1 O CG2 CD4 1.3820 120.00 40.00 120.00 1.4000
|
|
IC CD4 O *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O CG2 CD3 CE3 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC O CG2 CD4 CE4 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000
|
|
IC CZ1 C1 C2 O2A 1.4000 120.00 -60.00 110.00 1.4000
|
|
IC O2A C1 *C2 O2B 1.4000 110.00 120.00 110.00 1.4000
|
|
IC O2A C1 *C2 H2 1.4000 110.00 -120.00 110.00 1.1000
|
|
IC C1 C2 O2A H2A 1.4000 110.00 180.00 110.00 0.9000
|
|
IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000
|
|
IC CZ2 C3 C4 O4A 1.4000 120.00 -60.00 110.00 1.4000
|
|
IC O4A C3 *C4 O4B 1.4000 110.00 120.00 110.00 1.4000
|
|
IC O4A C3 *C4 H4 1.4000 110.00 -120.00 110.00 1.1000
|
|
IC C3 C4 O4A H4A 1.4000 110.00 180.00 110.00 0.9000
|
|
|
|
RESI C37 -2.00 ! C16H8O7, biphenyl analog, peml.
|
|
!KEVO: charges adjusted to reflect updated acetone L-J.
|
|
!Resulting charges are probably not that bad.
|
|
GROUP
|
|
ATOM CG1 CG2R61 0.215
|
|
ATOM O OG301 -0.430
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115 ! HE3
|
|
ATOM CD2 CG2R61 -0.115 ! \ /
|
|
ATOM HD2 HGR61 0.115 ! CD3--CE3
|
|
ATOM CE1 CG2R61 -0.115 ! / \
|
|
ATOM HE1 HGR61 0.115 ! HD1 O ---CG2 CZ2--SUBS
|
|
ATOM CE2 CG2R61 -0.115 ! \ / \ /
|
|
ATOM HE2 HGR61 0.115 ! CD1--CG1 CD4--CE4
|
|
ATOM CZ1 CG2R61 0.000 ! / \ / \
|
|
ATOM CG2 CG2R61 0.215 ! HE1--CE1 CD2--HD2 HD4 HE4
|
|
ATOM CD3 CG2R61 -0.115 ! \ /
|
|
ATOM HD3 HGR61 0.115 ! CZ1--CE2
|
|
ATOM CD4 CG2R61 -0.115 ! / \
|
|
ATOM HD4 HGR61 0.115 ! SUBS HE2
|
|
ATOM CE3 CG2R61 -0.115
|
|
ATOM HE3 HGR61 0.115
|
|
ATOM CE4 CG2R61 -0.115
|
|
ATOM HE4 HGR61 0.115
|
|
ATOM CZ2 CG2R61 0.000
|
|
GROUP
|
|
ATOM C1 CG2O5 0.38
|
|
ATOM O1 OG2D3 -0.48 ! O
|
|
ATOM C2 CG2O3 0.62 ! //
|
|
ATOM O2A OG2D2 -0.76 ! Ring--C
|
|
ATOM O2B OG2D2 -0.76 ! \
|
|
GROUP ! C--O (-)
|
|
ATOM C3 CG2O5 0.38 ! //
|
|
ATOM O3 OG2D3 -0.48 ! O
|
|
ATOM C4 CG2O3 0.62
|
|
ATOM O4A OG2D2 -0.76
|
|
ATOM O4B OG2D2 -0.76
|
|
|
|
BOND CD1 CG1 CG1 CD2 CG1 O
|
|
BOND CD2 CE2 CE2 CZ1 CZ1 CE1
|
|
BOND CE1 CD1 CG2 CD3 CD3 CE3
|
|
BOND CE3 CZ2 CZ2 CE4 CE4 CD4
|
|
BOND CD4 CG2 CG2 O
|
|
BOND CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CD3 HD3
|
|
BOND CD4 HD4 CE3 HE3 CE4 HE4
|
|
BOND CZ1 C1 C1 O1 C1 C2
|
|
BOND C2 O2A
|
|
BOND C2 O2B
|
|
BOND CZ2 C3 C3 O3 C3 C4
|
|
BOND C4 O4A
|
|
BOND C4 O4B
|
|
IMPR C1 C2 CZ1 O1
|
|
IMPR C2 O2B O2A C1
|
|
IMPR C3 C4 CZ2 O3
|
|
IMPR C4 O4B O4A C3
|
|
|
|
IC CD1 O *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O CG1 CD1 CE1 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC O CG1 CD2 CE2 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CD1 CG1 O CG2 1.4000 120.00 -144.00 120.00 1.3820
|
|
IC CG1 O CG2 CD4 1.3820 120.00 40.00 120.00 1.4000
|
|
IC CD4 O *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O CG2 CD3 CE3 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC O CG2 CD4 CE4 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000
|
|
IC CZ1 C1 C2 O2A 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O2A C1 *C2 O2B 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000
|
|
IC CZ2 C3 C4 O4A 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O4A C3 *C4 O4B 1.4000 120.00 180.00 120.00 1.4000
|
|
|
|
RESI C3C -2.00 ! C14H8O5
|
|
GROUP
|
|
ATOM CG1 CG2R61 0.215
|
|
ATOM O OG301 -0.430
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115 ! HE3
|
|
ATOM HD2 HGR61 0.115 ! \ /
|
|
ATOM CE1 CG2R61 -0.115 ! CD3--CE3
|
|
ATOM HE1 HGR61 0.115 ! / \
|
|
ATOM CE2 CG2R61 -0.115 ! HD1 O ---CG2 CZ2--SUBS
|
|
ATOM HE2 HGR61 0.115 ! \ / \ /
|
|
ATOM CZ1 CG2R61 -0.100 ! CD1--CG1 CD4--CE4
|
|
ATOM CG2 CG2R61 0.215 ! / \ / \
|
|
ATOM CD3 CG2R61 -0.115 ! HE1--CE1 CD2--HD2 HD4 HE4
|
|
ATOM HD3 HGR61 0.115 ! \ /
|
|
ATOM CD4 CG2R61 -0.115 ! CZ1--CE2
|
|
ATOM HD4 HGR61 0.115 ! / \
|
|
ATOM CE3 CG2R61 -0.115 ! SUBS HE2
|
|
ATOM HE3 HGR61 0.115
|
|
ATOM CE4 CG2R61 -0.115
|
|
ATOM HE4 HGR61 0.115
|
|
ATOM CZ2 CG2R61 -0.100
|
|
GROUP
|
|
ATOM C1 CG2O3 0.62
|
|
ATOM O1A OG2D2 -0.76 ! O
|
|
ATOM O1B OG2D2 -0.76 ! //
|
|
GROUP ! Ring-C (-)
|
|
ATOM C2 CG2O3 0.62 ! \
|
|
ATOM O2A OG2D2 -0.76 ! O
|
|
ATOM O2B OG2D2 -0.76
|
|
|
|
BOND CD1 CG1 CG1 CD2 CG1 O
|
|
BOND CD2 CE2 CE2 CZ1 CZ1 CE1
|
|
BOND CE1 CD1 CG2 CD3 CD3 CE3
|
|
BOND CE3 CZ2 CZ2 CE4 CE4 CD4
|
|
BOND CD4 CG2 CG2 O
|
|
BOND CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CD3 HD3
|
|
BOND CD4 HD4 CE3 HE3 CE4 HE4
|
|
BOND CZ1 C1 C1 O1A C1 O1B
|
|
BOND CZ2 C2 C2 O2A C2 O2B
|
|
|
|
IMPR C1 O1B O1A CZ1
|
|
IMPR C2 O2B O2A CZ2
|
|
|
|
IC CD1 O *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O CG1 CD1 CE1 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC O CG1 CD2 CE2 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CD1 CG1 O CG2 1.4000 120.00 -144.00 120.00 1.3820
|
|
IC CG1 O CG2 CD3 1.3820 120.00 0.00 120.00 1.4000
|
|
IC CD3 O *CG2 CD4 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O CG2 CD3 CE3 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC O CG2 CD4 CE4 1.3820 120.00 180.00 120.00 1.4000
|
|
IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900
|
|
IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE1 CZ1 C1 O1A 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O1A CZ1 *C1 O1B 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE4 CE3 *CZ2 C2 1.4000 120.00 180.00 120.00 1.4000
|
|
IC CE3 CZ2 C2 O2A 1.4000 120.00 180.00 120.00 1.4000
|
|
IC O2A CZ2 *C2 O2B 1.4000 120.00 180.00 120.00 1.4000
|
|
PATCHING FIRST NONE LAST NONE
|
|
|
|
!toppar_retinol_2.str
|
|
RESI HEX3 0.00 ! C6H8, 1,3,5-hexatriene
|
|
|
|
GROUP
|
|
ATOM C1 CG2DC3 -0.42
|
|
ATOM H11 HGA5 0.21 ! H11 H21
|
|
ATOM H12 HGA5 0.21 ! \ /
|
|
ATOM C2 CG2DC2 -0.15 ! C1=C2 H41
|
|
ATOM H21 HGA4 0.15 ! / \ /
|
|
GROUP ! H12 C3=C4 H61
|
|
ATOM C3 CG2DC1 -0.15 ! / \ /
|
|
ATOM H31 HGA4 0.15 ! H31 C5=C6
|
|
ATOM C4 CG2DC1 -0.15 ! / \
|
|
ATOM H41 HGA4 0.15 ! H51 H62
|
|
GROUP
|
|
ATOM C5 CG2DC2 -0.15
|
|
ATOM H51 HGA4 0.15
|
|
GROUP
|
|
ATOM C6 CG2DC3 -0.42
|
|
ATOM H61 HGA5 0.21
|
|
ATOM H62 HGA5 0.21
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C1 H11 C1 H12 C2 H21 C3 H31
|
|
BOND C4 H41 C5 H51 C6 H61 C6 H62
|
|
|
|
IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 13DB 0.00 ! C4H6, 1,3-dibutene
|
|
|
|
GROUP
|
|
ATOM C1 CG2DC3 -0.42 ! H11 H21
|
|
ATOM H11 HGA5 0.21 ! \ /
|
|
ATOM H12 HGA5 0.21 ! C1=C2 H41
|
|
GROUP ! / \ /
|
|
ATOM C2 CG2DC2 -0.15 ! H12 C3=C4
|
|
ATOM H21 HGA4 0.15 ! / \
|
|
ATOM C3 CG2DC1 -0.15 ! H31 H42
|
|
ATOM H31 HGA4 0.15
|
|
GROUP
|
|
ATOM C4 CG2DC3 -0.42
|
|
ATOM H41 HGA5 0.21
|
|
ATOM H42 HGA5 0.21
|
|
|
|
BOND C1 C2 C2 C3 C3 C4
|
|
BOND C1 H11 C1 H12 C2 H21 C3 H31
|
|
BOND C4 H41 C4 H42
|
|
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C3 C4 H41 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 H41 *C4 H42 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 C3 *C2 H21 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 13DP 0.00 ! C5H8, 1,3-dipentene
|
|
|
|
GROUP
|
|
ATOM C1 CG2DC3 -0.42
|
|
ATOM H11 HGA5 0.21 ! H11 H21
|
|
ATOM H12 HGA5 0.21 ! \ /
|
|
ATOM C2 CG2DC2 -0.15 ! C1=C2 H41
|
|
ATOM H21 HGA4 0.15 ! / \ /
|
|
GROUP ! H12 C3=C4 H51
|
|
ATOM C3 CG2DC1 -0.15 ! / \ /
|
|
ATOM H31 HGA4 0.15 ! H31 C5-H52
|
|
ATOM C4 CG2DC1 -0.15 ! \
|
|
ATOM H41 HGA4 0.15 ! H53
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C1 H11 C1 H12 C2 H21 C3 H31
|
|
BOND C4 H41 C5 H51 C5 H52 C5 H53
|
|
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C4 C5 H51 0.00 0.00 0.0 0.00 0.00
|
|
IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 C3 *C2 H21 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C5 *C4 H41 0.00 0.00 180.0 0.00 0.00
|
|
IC C4 H51 *C5 H52 0.00 0.00 120.0 0.00 0.00
|
|
IC C4 H51 *C5 H53 0.00 0.00 -120.0 0.00 0.00
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI DMB1 0.00 ! C5H8, 2-methyl-1,3-butadiene
|
|
|
|
GROUP
|
|
ATOM C1 CG2DC3 -0.42
|
|
ATOM H11 HGA5 0.21 ! H2M1 H2M2
|
|
ATOM H12 HGA5 0.21 ! \ /
|
|
GROUP ! H11 C2M-H2M3
|
|
ATOM C2 CG2DC2 0.00 ! \ /
|
|
ATOM C2M CG331 -0.27 ! C1=C2 H41
|
|
ATOM H2M1 HGA3 0.09 ! / \ /
|
|
ATOM H2M2 HGA3 0.09 ! H12 C3=C4
|
|
ATOM H2M3 HGA3 0.09 ! / \
|
|
GROUP ! H31 H42
|
|
ATOM C3 CG2DC1 -0.15
|
|
ATOM H31 HGA4 0.15
|
|
GROUP
|
|
ATOM C4 CG2DC3 -0.42
|
|
ATOM H41 HGA5 0.21
|
|
ATOM H42 HGA5 0.21
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C2 C2M
|
|
BOND C1 H11 C1 H12 C3 H31 C4 H41 C4 H42
|
|
BOND C2M H2M1 C2M H2M2 C2M H2M3
|
|
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C3 C4 H41 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 C3 *C2 C2M 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 H41 *C4 H42 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 C2 C2M H2M1 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 H2M1 *C2M H2M2 0.00 0.00 120.0 0.00 0.00
|
|
IC C2 H2M1 *C2M H2M3 0.00 0.00 -120.0 0.00 0.00
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI DMP1 0.00 ! C6H10, 4-methyl-1,3-pentadiene
|
|
|
|
GROUP
|
|
ATOM C1 CG2DC3 -0.42
|
|
ATOM H11 HGA5 0.21 ! H11 H21 H4M1 H4M2
|
|
ATOM H12 HGA5 0.21 ! \ / \ /
|
|
GROUP ! C1=C2 C4M-H4M3
|
|
ATOM C2 CG2DC2 -0.15 ! / \ /
|
|
ATOM H21 HGA4 0.15 ! H12 C3=C4 H51
|
|
ATOM C3 CG2DC1 -0.15 ! / \ /
|
|
ATOM H31 HGA4 0.15 ! H31 C5-H52
|
|
GROUP ! \
|
|
ATOM C4 CG2DC1 0.00 ! H53
|
|
ATOM C4M CG331 -0.27
|
|
ATOM H4M1 HGA3 0.09
|
|
ATOM H4M2 HGA3 0.09
|
|
ATOM H4M3 HGA3 0.09
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C4 C4M
|
|
BOND C1 H11 C1 H12 C2 H21 C3 H31
|
|
BOND C4M H4M1 C4M H4M2 C4M H4M3
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C4 C5 H51 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 C3 *C2 H21 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C5 *C4 C4M 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C4 C4M H4M1 0.00 0.00 180.0 0.00 0.00
|
|
IC C4 H4M1 *C4M H4M2 0.00 0.00 120.0 0.00 0.00
|
|
IC C4 H4M1 *C4M H4M3 0.00 0.00 -120.0 0.00 0.00
|
|
IC C4 H51 *C5 H52 0.00 0.00 120.0 0.00 0.00
|
|
IC C4 H51 *C5 H53 0.00 0.00 -120.0 0.00 0.00
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
|
|
RESI DMP2 0.00 ! C6H10, 2-methyl-1,3-pentadiene
|
|
|
|
GROUP ! H2M1 H2M2
|
|
ATOM C1 CG2DC3 -0.42 ! \ /
|
|
ATOM H11 HGA5 0.21 ! H11 C2M-H2M3
|
|
ATOM H12 HGA5 0.21 ! \ /
|
|
GROUP ! C1=C2 H41
|
|
ATOM C2 CG2DC2 0.00 ! / \ /
|
|
ATOM C2M CG331 -0.27 ! H12 C3=C4 H51
|
|
ATOM H2M1 HGA3 0.09 ! / \ /
|
|
ATOM H2M2 HGA3 0.09 ! H31 C5-H52
|
|
ATOM H2M3 HGA3 0.09 ! \
|
|
ATOM C3 CG2DC1 -0.15 ! H53
|
|
ATOM H31 HGA4 0.15
|
|
GROUP
|
|
ATOM C4 CG2DC1 -0.15
|
|
ATOM H41 HGA4 0.15
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C2 C2M
|
|
BOND C1 H11 C1 H12 C3 H31 C4 H41
|
|
BOND C2M H2M1 C2M H2M2 C2M H2M3
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C4 C5 H51 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 C3 *C2 C2M 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C5 *C4 H41 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 C2 C2M H2M1 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 H2M1 *C2M H2M2 0.00 0.00 120.0 0.00 0.00
|
|
IC C2 H2M1 *C2M H2M3 0.00 0.00 -120.0 0.00 0.00
|
|
IC C4 H51 *C5 H52 0.00 0.00 120.0 0.00 0.00
|
|
IC C4 H51 *C5 H53 0.00 0.00 -120.0 0.00 0.00
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI CROT 0.00 ! C6H11NO, N,3-dimethyl-2-buteneamide, (N,3-dimethylcrotonamide)
|
|
! numbering as in fennretinide
|
|
! note different atom types for N21 and C15: this is consistent
|
|
! with differences in NMA and acetamide
|
|
GROUP
|
|
ATOM C12 CG331 -0.27
|
|
ATOM H121 HGA3 0.09 ! H202 H203
|
|
ATOM H122 HGA3 0.09 ! \ /
|
|
ATOM H123 HGA3 0.09 ! H201-C20
|
|
GROUP ! |
|
|
ATOM C13 CG2DC2 0.00 !H121-C12--C13 O29
|
|
ATOM C14 CG2DC2 -0.15 ! / | \\ ||
|
|
ATOM H141 HGA4 0.15 !H122 H123 C14--C15
|
|
GROUP ! / \
|
|
ATOM C15 CG2O1 0.51 ! H141 N21-H211 (cis)
|
|
ATOM O29 OG2D1 -0.51 ! |
|
|
GROUP ! H132-C16-H131
|
|
ATOM N21 NG2S1 -0.47 ! |
|
|
ATOM H211 HGP1 0.28 ! H133
|
|
ATOM C16 CG331 -0.08
|
|
ATOM H131 HGA3 0.09
|
|
ATOM H132 HGA3 0.09
|
|
ATOM H133 HGA3 0.09
|
|
GROUP
|
|
ATOM C20 CG331 -0.27
|
|
ATOM H201 HGA3 0.09
|
|
ATOM H202 HGA3 0.09
|
|
ATOM H203 HGA3 0.09
|
|
|
|
BOND C12 C13 C13 C14 C14 C15 C15 N21 N21 C16
|
|
BOND C13 C20 C15 O29 C14 H141 N21 H211
|
|
BOND C16 H131 C16 H132 C16 H133
|
|
BOND C12 H121 C12 H122 C12 H123
|
|
BOND C20 H201 C20 H202 C20 H203
|
|
IMPR C15 C14 N21 O29
|
|
|
|
IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C14 C15 N21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C15 N21 C16 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H121 C13 *C12 H122 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H121 C13 *C12 H123 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H121 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N21 C14 *C15 O29 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C16 C15 *N21 H211 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C15 N21 C16 H131 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H131 N21 *C16 H132 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H131 N21 *C16 H133 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI PACP 0.00 ! C8H9NO2, p-acetamide-phenol
|
|
! numbering as in fennretinide
|
|
|
|
ATOM C14 CG331 -0.27 ! H142
|
|
ATOM H141 HGA3 0.09 ! |
|
|
ATOM H142 HGA3 0.09 ! H141-C14-H143
|
|
ATOM H143 HGA3 0.09 ! |
|
|
GROUP ! C15=O29
|
|
ATOM C15 CG2O1 0.52 ! |
|
|
ATOM O29 OG2D1 -0.52 ! N21-H211
|
|
GROUP ! |
|
|
ATOM N21 NG2S1 -0.47 ! C22
|
|
ATOM H211 HGP1 0.33 ! // \
|
|
ATOM C22 CG2R61 0.14 ! H231-C23 C27-H271
|
|
GROUP ! | ||
|
|
ATOM C23 CG2R61 -0.115 ! H241-C24 C26-H261
|
|
ATOM H231 HGR61 0.115 ! \\ /
|
|
GROUP ! C25
|
|
ATOM C24 CG2R61 -0.115 ! |
|
|
ATOM H241 HGR61 0.115 ! O28
|
|
GROUP ! \
|
|
ATOM C26 CG2R61 -0.115 ! H281
|
|
ATOM H261 HGR61 0.115
|
|
GROUP
|
|
ATOM C27 CG2R61 -0.115
|
|
ATOM H271 HGR61 0.115
|
|
GROUP
|
|
ATOM C25 CG2R61 0.11
|
|
ATOM O28 OG311 -0.53
|
|
ATOM H281 HGP1 0.42
|
|
|
|
BOND C14 C15 C15 N21 N21 C22 C22 C23 C15 O29
|
|
BOND C23 C24 C24 C25 C25 C26 C26 C27 C27 C22
|
|
BOND C25 O28 O28 H281 N21 H211
|
|
BOND C14 H141 C14 H142 C14 H143
|
|
BOND C23 H231 C24 H241 C26 H261 C27 H271
|
|
IMPR C15 C14 N21 O29
|
|
|
|
IC C14 C15 N21 C22 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C15 N21 C22 C27 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N21 C22 C23 C24 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C22 C23 C24 C25 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C23 C24 C25 O28 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H141 C15 *C14 H142 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H141 C15 *C14 H143 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H141 C14 C15 N21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N21 C14 *C15 O29 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C22 C15 *N21 H211 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C27 N21 *C22 C23 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C24 C22 *C23 H231 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C25 C23 *C24 H241 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O28 C24 *C25 C26 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C27 C25 *C26 H261 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C26 C22 *C27 H271 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C24 C25 O28 H281 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI MECH 0.00 ! C11H18, 1,6,6-trimethyl-2-ethenyl-cyclohexene
|
|
! using retinol numbering
|
|
GROUP
|
|
ATOM C1 CG301 0.00 !H162 H163 H171 H172
|
|
ATOM C2 CG321 -0.18 ! \ | | /
|
|
ATOM H21 HGA2 0.09 !H161-C16 C17-H173 H81
|
|
ATOM H22 HGA2 0.09 ! \ / |
|
|
ATOM C3 CG321 -0.18 ! H21 C1 C8-H82
|
|
ATOM H31 HGA2 0.09 ! \ / \ //
|
|
ATOM H32 HGA2 0.09 ! H22-C2 C6------C7
|
|
ATOM C4 CG321 -0.18 ! | || \
|
|
ATOM H41 HGA2 0.09 ! H31-C3 C5 H181 H71
|
|
ATOM H42 HGA2 0.09 ! / \ / \ /
|
|
ATOM C5 CG2DC2 0.00 ! H32 C4 C18-H18
|
|
ATOM C6 CG2DC2 0.00 ! / \ \
|
|
GROUP ! H41 H42 H183
|
|
ATOM C7 CG2DC1 -0.15
|
|
ATOM H71 HGA4 0.15
|
|
ATOM C8 CG2DC3 -0.42
|
|
ATOM H81 HGA5 0.21
|
|
ATOM H82 HGA5 0.21
|
|
GROUP
|
|
ATOM C16 CG331 -0.27
|
|
ATOM H161 HGA3 0.09
|
|
ATOM H162 HGA3 0.09
|
|
ATOM H163 HGA3 0.09
|
|
GROUP
|
|
ATOM C17 CG331 -0.27
|
|
ATOM H171 HGA3 0.09
|
|
ATOM H172 HGA3 0.09
|
|
ATOM H173 HGA3 0.09
|
|
GROUP
|
|
ATOM C18 CG331 -0.27
|
|
ATOM H181 HGA3 0.09
|
|
ATOM H182 HGA3 0.09
|
|
ATOM H183 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
|
|
BOND C6 C7 C7 C8 C1 C16 C1 C17 C5 C18
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173
|
|
BOND C7 H71 C8 H81 C8 H82 C18 H181 C18 H182 C18 H183
|
|
|
|
!initial ring geometry is planar
|
|
IC C1 C2 C3 C4 0.00 0.00 63.0 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 -46.0 0.00 0.00
|
|
IC C3 C4 C5 C6 0.00 0.00 15.0 0.00 0.00
|
|
IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00
|
|
IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.00 0.00
|
|
IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00
|
|
IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.00 0.00
|
|
IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00
|
|
IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00
|
|
IC C1 C5 *C6 C7 0.00 0.00 180.0 0.00 0.00
|
|
IC C5 C6 C7 C8 0.00 0.00 60.0 0.00 0.00
|
|
IC C6 C8 *C7 H71 0.00 0.00 180.0 0.00 0.00
|
|
IC C6 C7 C8 H81 0.00 0.00 180.0 0.00 0.00
|
|
IC C7 H81 *C8 H82 0.00 0.00 180.0 0.00 0.00
|
|
IC C6 C2 *C1 C16 0.00 0.00 120.0 0.00 0.00
|
|
IC C6 C2 *C1 C17 0.00 0.00 -120.0 0.00 0.00
|
|
IC C2 C1 C16 H161 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 H161 *C16 H162 0.00 0.00 120.0 0.00 0.00
|
|
IC C1 H161 *C16 H163 0.00 0.00 -120.0 0.00 0.00
|
|
IC C2 C1 C17 H171 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 H171 *C17 H172 0.00 0.00 120.0 0.00 0.00
|
|
IC C1 H171 *C17 H173 0.00 0.00 -120.0 0.00 0.00
|
|
IC C4 C6 *C5 C18 0.00 0.00 180.0 0.00 0.00
|
|
IC C4 C5 C18 H181 0.00 0.00 180.0 0.00 0.00
|
|
IC C5 H181 *C18 H182 0.00 0.00 120.0 0.00 0.00
|
|
IC C5 H181 *C18 H183 0.00 0.00 -120.0 0.00 0.00
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI TMCH 0.00 ! C10H18, 1,2,6,6-tetramethylcyclohexene
|
|
! using retinol numbering
|
|
GROUP
|
|
ATOM C1 CG301 0.00 !H162 H163 H171 H172
|
|
ATOM C2 CG321 -0.18 ! \ | | /
|
|
ATOM H21 HGA2 0.09 !H161-C16 C17-H173
|
|
ATOM H22 HGA2 0.09 ! \ /
|
|
ATOM C3 CG321 -0.18 ! H21 C1 H71 H72
|
|
ATOM H31 HGA2 0.09 ! \ / \ | /
|
|
ATOM H32 HGA2 0.09 ! H22-C2 C6------C7-H73
|
|
ATOM C4 CG321 -0.18 ! | ||
|
|
ATOM H41 HGA2 0.09 ! H31-C3 C5 H181
|
|
ATOM H42 HGA2 0.09 ! / \ / \ /
|
|
ATOM C5 CG2D1 0.00 ! H32 C4 C18-H18
|
|
ATOM C6 CG2D1 0.00 ! / \ \
|
|
GROUP ! H41 H42 H183
|
|
ATOM C7 CG331 -0.27
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
GROUP
|
|
ATOM C16 CG331 -0.27
|
|
ATOM H161 HGA3 0.09
|
|
ATOM H162 HGA3 0.09
|
|
ATOM H163 HGA3 0.09
|
|
GROUP
|
|
ATOM C17 CG331 -0.27
|
|
ATOM H171 HGA3 0.09
|
|
ATOM H172 HGA3 0.09
|
|
ATOM H173 HGA3 0.09
|
|
GROUP
|
|
ATOM C18 CG331 -0.27
|
|
ATOM H181 HGA3 0.09
|
|
ATOM H182 HGA3 0.09
|
|
ATOM H183 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
|
|
BOND C6 C7 C1 C16 C1 C17 C5 C18
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173
|
|
BOND C7 H71 C7 H72 C7 H73 C18 H181 C18 H182 C18 H183
|
|
|
|
!initial geometry is planar
|
|
IC C1 C2 C3 C4 0.00 0.00 -63.0 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 46.0 0.00 0.00
|
|
IC C3 C4 C5 C6 0.00 0.00 -13.0 0.00 0.00
|
|
IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00
|
|
IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.00 0.00
|
|
IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00
|
|
IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.00 0.00
|
|
IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00
|
|
IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00
|
|
IC C1 C5 *C6 C7 0.00 0.00 180.0 0.00 0.00
|
|
IC C5 C6 C7 H71 0.00 0.00 180.0 0.00 0.00
|
|
IC C6 H71 *C7 H72 0.00 0.00 120.0 0.00 0.00
|
|
IC C6 H71 *C7 H73 0.00 0.00 -120.0 0.00 0.00
|
|
IC C6 C2 *C1 C16 0.00 0.00 120.0 0.00 0.00
|
|
IC C6 C2 *C1 C17 0.00 0.00 -120.0 0.00 0.00
|
|
IC C2 C1 C16 H161 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 H161 *C16 H162 0.00 0.00 120.0 0.00 0.00
|
|
IC C1 H161 *C16 H163 0.00 0.00 -120.0 0.00 0.00
|
|
IC C2 C1 C17 H171 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 H171 *C17 H172 0.00 0.00 120.0 0.00 0.00
|
|
IC C1 H171 *C17 H173 0.00 0.00 -120.0 0.00 0.00
|
|
IC C4 C6 *C5 C18 0.00 0.00 180.0 0.00 0.00
|
|
IC C4 C5 C18 H181 0.00 0.00 180.0 0.00 0.00
|
|
IC C5 H181 *C18 H182 0.00 0.00 120.0 0.00 0.00
|
|
IC C5 H181 *C18 H183 0.00 0.00 -120.0 0.00 0.00
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI FRET 0.00 ! C26H33NO2, fennretinide, nomenclature consistent with retinol
|
|
GROUP
|
|
ATOM C1 CG301 0.00
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
ATOM C5 CG2DC2 0.00
|
|
ATOM C6 CG2DC2 0.00
|
|
GROUP
|
|
ATOM C7 CG2DC1 -0.15
|
|
ATOM H71 HGA4 0.15
|
|
ATOM C8 CG2DC1 -0.15
|
|
ATOM H81 HGA4 0.15
|
|
ATOM C9 CG2DC2 0.00
|
|
ATOM C10 CG2DC2 -0.15
|
|
ATOM H101 HGA4 0.15
|
|
GROUP
|
|
ATOM C11 CG2DC1 -0.15 !H162 H163 H171 H172
|
|
ATOM H111 HGA4 0.15 ! \ | | /
|
|
ATOM C12 CG2DC1 -0.15 !H161-C16 C17-H173 H191 H192
|
|
ATOM H121 HGA4 0.15 ! \ / \ /
|
|
ATOM C13 CG2DC2 0.00 ! H21 C1 H71 H81 C19
|
|
ATOM C14 CG2DC2 -0.15 ! \ / \ | | / \
|
|
ATOM H141 HGA4 0.15 ! H22-C2 C6------C7=====C8----C9 H193
|
|
GROUP ! | || ||
|
|
ATOM C16 CG331 -0.27 ! H31-C3 C5 H181 C10-H101
|
|
ATOM H161 HGA3 0.09 ! / \ / \ / |
|
|
ATOM H162 HGA3 0.09 ! H32 C4 C18-H182 C11-H111
|
|
ATOM H163 HGA3 0.09 ! / \ \ ||
|
|
GROUP ! H41 H42 H183 C12-H121 H201
|
|
ATOM C17 CG331 -0.27 ! | /
|
|
ATOM H171 HGA3 0.09 ! C13---C20-H202
|
|
ATOM H172 HGA3 0.09 ! || \
|
|
ATOM H173 HGA3 0.09 ! C14-H141 H203
|
|
GROUP ! |
|
|
ATOM C18 CG331 -0.27 ! C15=O29
|
|
ATOM H181 HGA3 0.09 ! |
|
|
ATOM H182 HGA3 0.09 ! N21-H211
|
|
ATOM H183 HGA3 0.09 ! |
|
|
GROUP ! C22
|
|
ATOM C19 CG331 -0.27 ! // \
|
|
ATOM H191 HGA3 0.09 ! H231-C23 C27-H271
|
|
ATOM H192 HGA3 0.09 ! | ||
|
|
ATOM H193 HGA3 0.09 ! H241-C24 C26-H261
|
|
GROUP ! \\ /
|
|
ATOM C20 CG331 -0.27 ! C25
|
|
ATOM H201 HGA3 0.09 ! |
|
|
ATOM H202 HGA3 0.09 ! O28
|
|
ATOM H203 HGA3 0.09 ! \
|
|
GROUP ! H281
|
|
ATOM C15 CG2O1 0.51 ! charges from CROT
|
|
ATOM O29 OG2D1 -0.51
|
|
GROUP
|
|
ATOM N21 NG2S1 -0.47
|
|
ATOM H211 HGP1 0.33 ! charges from PACP
|
|
ATOM C22 CG2R61 0.14
|
|
GROUP
|
|
ATOM C23 CG2R61 -0.115
|
|
ATOM H231 HGR61 0.115
|
|
GROUP
|
|
ATOM C24 CG2R61 -0.115
|
|
ATOM H241 HGR61 0.115
|
|
GROUP
|
|
ATOM C26 CG2R61 -0.115
|
|
ATOM H261 HGR61 0.115
|
|
GROUP
|
|
ATOM C27 CG2R61 -0.115
|
|
ATOM H271 HGR61 0.115
|
|
GROUP
|
|
ATOM C25 CG2R61 0.11
|
|
ATOM O28 OG311 -0.53
|
|
ATOM H281 HGP1 0.42
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
|
|
BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12
|
|
BOND C12 C13 C13 C14 C14 C15 C15 N21 N21 C22 C22 C23
|
|
BOND C23 C24 C24 C25 C25 C26 C26 C27 C27 C22
|
|
BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 C15 O29
|
|
BOND C25 O28 O28 H281 N21 H211
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141
|
|
BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173
|
|
BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193
|
|
BOND C20 H201 C20 H202 C20 H203
|
|
BOND C23 H231 C24 H241 C26 H261 C27 H271
|
|
IMPR C15 C14 N21 O29
|
|
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C13 C14 C15 N21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N21 C14 *C15 O29 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C15 N21 C22 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C22 C15 *N21 H211 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C15 N21 C22 C27 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C27 N21 *C22 C23 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N21 C22 C23 C24 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C24 C22 *C23 H231 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C22 C23 C24 C25 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C25 C23 *C24 H241 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C23 C24 C25 O28 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O28 C24 *C25 C26 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C27 C25 *C26 H261 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C26 C22 *C27 H271 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C24 C25 O28 H281 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI RTOL 0.00 ! C20H30O, retinol, nomenclature from PDB
|
|
|
|
GROUP
|
|
ATOM C1 CG301 0.00
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
GROUP
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
ATOM C5 CG2DC2 0.00
|
|
ATOM C6 CG2DC2 0.00
|
|
GROUP
|
|
ATOM C7 CG2DC1 -0.15
|
|
ATOM H71 HGA4 0.15
|
|
ATOM C8 CG2DC1 -0.15
|
|
ATOM H81 HGA4 0.15
|
|
GROUP
|
|
ATOM C9 CG2DC2 0.00
|
|
ATOM C10 CG2DC2 -0.15
|
|
ATOM H101 HGA4 0.15
|
|
GROUP
|
|
ATOM C11 CG2DC1 -0.15
|
|
ATOM H111 HGA4 0.15
|
|
GROUP
|
|
ATOM C12 CG2DC1 -0.15
|
|
ATOM H121 HGA4 0.15
|
|
GROUP
|
|
ATOM C13 CG2DC2 0.00
|
|
ATOM C14 CG2DC2 -0.15
|
|
ATOM H141 HGA4 0.15 !H162 H163 H171 H172
|
|
GROUP ! \ | | /
|
|
ATOM C15 CG321 0.05 !H161-C16 C17-H173 H191 H192
|
|
ATOM H151 HGA2 0.09 ! \ / \ /
|
|
ATOM H152 HGA2 0.09 ! H21 C1 H71 H81 C19
|
|
ATOM OR OG311 -0.65 ! \ / \ | | / \
|
|
ATOM HR HGP1 0.42 ! H22-C2 C6------C7=====C8----C9 H193
|
|
GROUP ! | || ||
|
|
ATOM C16 CG331 -0.27 ! H31-C3 C5 H181 C10-H101
|
|
ATOM H161 HGA3 0.09 ! / \ / \ / |
|
|
ATOM H162 HGA3 0.09 ! H32 C4 C18-H182 C11-H111
|
|
ATOM H163 HGA3 0.09 ! / \ \ ||
|
|
GROUP ! H41 H42 H183 C12-H121 H201
|
|
ATOM C17 CG331 -0.27 ! | /
|
|
ATOM H171 HGA3 0.09 ! C13---C20-H202
|
|
ATOM H172 HGA3 0.09 ! || \
|
|
ATOM H173 HGA3 0.09 ! C14-H141 H203
|
|
GROUP ! |
|
|
ATOM C18 CG331 -0.27 ! H151-C15-H152
|
|
ATOM H181 HGA3 0.09 ! |
|
|
ATOM H182 HGA3 0.09 ! OR
|
|
ATOM H183 HGA3 0.09 ! \
|
|
GROUP ! HR
|
|
ATOM C19 CG331 -0.27
|
|
ATOM H191 HGA3 0.09
|
|
ATOM H192 HGA3 0.09
|
|
ATOM H193 HGA3 0.09
|
|
GROUP
|
|
ATOM C20 CG331 -0.27
|
|
ATOM H201 HGA3 0.09
|
|
ATOM H202 HGA3 0.09
|
|
ATOM H203 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
|
|
BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12
|
|
BOND C12 C13 C13 C14 C14 C15 C15 OR
|
|
BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141
|
|
BOND C15 H151 C15 H152 OR HR
|
|
BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173
|
|
BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193
|
|
BOND C20 H201 C20 H202 C20 H203
|
|
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C14 C15 OR 0.0000 0.00 180.00 0.00 0.0000
|
|
IC OR C14 *C15 H151 0.0000 0.00 120.00 0.00 0.0000
|
|
IC OR C14 *C15 H152 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C14 C15 OR HR 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI RTAL 0.00 ! C20H28O, retinal, nomenclature from PDB based on retinol
|
|
|
|
GROUP
|
|
ATOM C1 CG301 0.00
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
ATOM C5 CG2DC2 0.00
|
|
ATOM C6 CG2DC2 0.00
|
|
GROUP
|
|
ATOM C7 CG2DC1 -0.15
|
|
ATOM H71 HGA4 0.15
|
|
ATOM C8 CG2DC1 -0.15
|
|
ATOM H81 HGA4 0.15
|
|
ATOM C9 CG2DC2 0.00
|
|
ATOM C10 CG2DC2 -0.15
|
|
ATOM H101 HGA4 0.15
|
|
GROUP
|
|
ATOM C11 CG2DC1 -0.15
|
|
ATOM H111 HGA4 0.15
|
|
ATOM C12 CG2DC1 -0.15
|
|
ATOM H121 HGA4 0.15
|
|
ATOM C13 CG2DC2 0.00 !H162 H163 H171 H172
|
|
GROUP ! \ | | /
|
|
ATOM C14 CG2DC2 -0.04 !H161-C16 C17-H173 H191 H192
|
|
ATOM H141 HGA4 0.15 ! \ / \ /
|
|
ATOM C15 CG2O4 0.27 ! H21 C1 H71 H81 C19
|
|
ATOM O15 OG2D1 -0.51 ! \ / \ | | / \
|
|
ATOM H15 HGR52 0.13 ! H22-C2 C6------C7=====C8----C9 H193
|
|
GROUP ! | || ||
|
|
ATOM C16 CG331 -0.27 ! H31-C3 C5 H181 C10-H101
|
|
ATOM H161 HGA3 0.09 ! / \ / \ / |
|
|
ATOM H162 HGA3 0.09 ! H32 C4 C18-H182 C11-H111
|
|
ATOM H163 HGA3 0.09 ! / \ \ ||
|
|
GROUP ! H41 H42 H183 C12-H121 H201
|
|
ATOM C17 CG331 -0.27 ! | /
|
|
ATOM H171 HGA3 0.09 ! C13---C20-H202
|
|
ATOM H172 HGA3 0.09 ! || \
|
|
ATOM H173 HGA3 0.09 ! C14-H141 H203
|
|
GROUP ! |
|
|
ATOM C18 CG331 -0.27 ! C15
|
|
ATOM H181 HGA3 0.09 ! / \\
|
|
ATOM H182 HGA3 0.09 ! H15 O15
|
|
ATOM H183 HGA3 0.09
|
|
GROUP
|
|
ATOM C19 CG331 -0.27
|
|
ATOM H191 HGA3 0.09
|
|
ATOM H192 HGA3 0.09
|
|
ATOM H193 HGA3 0.09
|
|
GROUP
|
|
ATOM C20 CG331 -0.27
|
|
ATOM H201 HGA3 0.09
|
|
ATOM H202 HGA3 0.09
|
|
ATOM H203 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
|
|
BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12
|
|
BOND C12 C13 C13 C14 C14 C15 C15 O15 C15 H15
|
|
BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141
|
|
BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173
|
|
BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193
|
|
BOND C20 H201 C20 H202 C20 H203
|
|
IMPR C15 C14 O15 H15
|
|
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C14 C15 O15 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O15 C14 *C15 H15 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI RTAC -1.00 ! C20H27O2, all-trans-retinoic acid, nomenclature from PDB
|
|
|
|
GROUP
|
|
ATOM C1 CG301 0.00
|
|
ATOM C16 CG331 -0.27
|
|
ATOM H161 HGA3 0.09
|
|
ATOM H162 HGA3 0.09
|
|
ATOM H163 HGA3 0.09
|
|
ATOM C17 CG331 -0.27
|
|
ATOM H171 HGA3 0.09
|
|
ATOM H172 HGA3 0.09
|
|
ATOM H173 HGA3 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG2DC2 0.00
|
|
ATOM C6 CG2DC2 0.00
|
|
GROUP
|
|
ATOM C18 CG331 -0.27
|
|
ATOM H181 HGA3 0.09
|
|
ATOM H182 HGA3 0.09
|
|
ATOM H183 HGA3 0.09
|
|
GROUP
|
|
ATOM C7 CG2DC1 -0.15
|
|
ATOM H71 HGA4 0.15
|
|
ATOM C8 CG2DC1 -0.15
|
|
ATOM H81 HGA4 0.15
|
|
GROUP
|
|
ATOM C9 CG2DC2 0.00
|
|
ATOM C19 CG331 -0.27 !H162 H163 H171 H172
|
|
ATOM H191 HGA3 0.09 ! \ | | /
|
|
ATOM H192 HGA3 0.09 !H161-C16 C17-H173 H191 H192
|
|
ATOM H193 HGA3 0.09 ! \ / \ /
|
|
ATOM C10 CG2DC2 -0.15 ! H21 C1 H71 H81 C19
|
|
ATOM H101 HGA4 0.15 ! \ / \ | | / \
|
|
GROUP ! H22-C2 C6------C7=====C8----C9 H193
|
|
ATOM C11 CG2DC1 -0.15 ! | || ||
|
|
ATOM H111 HGA4 0.15 ! H31-C3 C5 H181 C10-H101
|
|
ATOM C12 CG2DC1 -0.15 ! / \ / \ / |
|
|
ATOM H121 HGA4 0.15 ! H32 C4 C18-H182 C11-H111
|
|
GROUP ! / \ \ ||
|
|
ATOM C13 CG2DC2 0.00 ! H41 H42 H183 C12-H121 H201
|
|
ATOM C20 CG331 -0.27 ! | /
|
|
ATOM H201 HGA3 0.09 ! C13---C20-H202
|
|
ATOM H202 HGA3 0.09 ! || \
|
|
ATOM H203 HGA3 0.09 ! C14-H141 H203
|
|
GROUP ! |
|
|
ATOM C14 CG2DC2 -0.25 ! C15=O29
|
|
ATOM H141 HGA4 0.15 ! | (-)
|
|
ATOM C15 CG2O3 0.62 ! O29B
|
|
ATOM O29 OG2D2 -0.76
|
|
ATOM O29B OG2D2 -0.76
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
|
|
BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12
|
|
BOND C12 C13 C13 C14 C14 C15 C15 O29 C15 O29B
|
|
BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141
|
|
BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173
|
|
BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193
|
|
BOND C20 H201 C20 H202 C20 H203
|
|
IMPR C15 O29B O29 C14
|
|
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C14 C15 O29 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O29 C14 *C15 O29B 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI PRAC -1.00 ! C3H3O2, 2-propenoic acid
|
|
GROUP
|
|
ATOM C1 CG2DC3 -0.42
|
|
ATOM H11 HGA5 0.21
|
|
ATOM H12 HGA5 0.21 ! H11 OD1
|
|
GROUP ! \ ||
|
|
ATOM C2 CG2DC1 -0.25 ! C1 CG
|
|
ATOM H21 HGA4 0.15 ! / \\ / \
|
|
ATOM CG CG2O3 0.62 ! H12 C2 OD2 (-)
|
|
ATOM OD1 OG2D2 -0.76 ! |
|
|
ATOM OD2 OG2D2 -0.76 ! H21
|
|
|
|
BOND C1 H11 C1 H12 C1 C2 C2 H21
|
|
BOND C2 CG CG OD1 CG OD2
|
|
IMPR CG OD2 OD1 C2
|
|
|
|
IC C1 C2 CG OD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC OD1 C2 *CG OD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C1 C2 CG 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI PROL 0.00 ! C3H6O, 3-propenol (1-hydroxy-2-propene)
|
|
|
|
GROUP
|
|
ATOM C1 CG2D2 -0.42
|
|
ATOM H11 HGA5 0.21 ! H11 H31
|
|
ATOM H12 HGA5 0.21 ! \ |
|
|
ATOM C2 CG2D1 -0.15 ! C1 C3-OR
|
|
ATOM H21 HGA4 0.15 ! / \\ / | \
|
|
GROUP ! H12 C2 H32 HR
|
|
ATOM C3 CG321 0.05 ! |
|
|
ATOM H31 HGA2 0.09 ! H21
|
|
ATOM H32 HGA2 0.09
|
|
ATOM OR OG311 -0.65
|
|
ATOM HR HGP1 0.42
|
|
BOND C1 C2 C2 C3 C3 OR OR HR
|
|
BOND H11 C1 H12 C1 H21 C2 H31 C3
|
|
BOND H32 C3
|
|
|
|
IC C1 C2 C3 OR 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 OR HR 0.0000 0.00 60.00 0.00 0.0000
|
|
IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC OR C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC OR C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI PRAL 0.00 ! C3H4O, 2-propenal (acrolein)
|
|
GROUP
|
|
ATOM C1 CG2DC3 -0.42
|
|
ATOM H11 HGA5 0.21 ! H11 OD1
|
|
ATOM H12 HGA5 0.21 ! \ ||
|
|
ATOM C2 CG2DC1 -0.04 ! C1 CG
|
|
ATOM H21 HGA4 0.15 ! / \\ / \
|
|
ATOM CG CG2O4 0.27 ! H12 C2 H
|
|
ATOM OD1 OG2D1 -0.51 ! |
|
|
ATOM H HGR52 0.13 ! H21
|
|
|
|
BOND C1 H11 C1 H12 C1 C2 C2 H21
|
|
BOND C2 CG CG OD1 CG H
|
|
IMPR CG C2 OD1 H
|
|
|
|
IC C1 C2 CG OD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C1 C2 CG 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC OD1 C2 *CG H 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI SCH1 0.00 ! C3H7N, Schiff's base model compound 1, deprotonated
|
|
GROUP
|
|
ATOM C1 CG331 -0.05 ! H11 H31
|
|
ATOM H11 HGA3 0.09 ! \ /
|
|
ATOM H12 HGA3 0.09 ! H12--C1-N2=C3 H41
|
|
ATOM H13 HGA3 0.09 ! / \ /
|
|
ATOM N2 NG2D1 -0.60 ! H13 C4--H42
|
|
ATOM C3 CG2D1 0.23 ! \
|
|
ATOM H31 HGA4 0.15 ! H43
|
|
GROUP
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 N2 N2 C3 C3 H31
|
|
BOND C3 C4 C4 H41 C4 H42 C4 H43
|
|
IMPR C3 C4 N2 H31
|
|
|
|
IC C1 N2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N2 C3 C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 N2 C1 H11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 N2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI SCH2 1.00 ! C3H8N, Schiff's base model compound 2, protonated
|
|
GROUP
|
|
ATOM C1 CG334 0.18 ! H11 H21 H31
|
|
ATOM H11 HGA3 0.09 ! \ | /
|
|
ATOM H12 HGA3 0.09 ! H12--C1-N2=C3 H41
|
|
ATOM H13 HGA3 0.09 ! / (+) \ /
|
|
ATOM N2 NG2P1 -0.40 ! H13 C4--H42
|
|
ATOM H21 HGP2 0.38 ! \
|
|
ATOM C3 CG2D1 0.37 ! H43
|
|
ATOM H31 HGR52 0.20 ! hydrogen with intermediate VDW radius
|
|
GROUP
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 N2 N2 H21 N2 C3 C3 H31
|
|
BOND C3 C4 C4 H41 C4 H42 C4 H43
|
|
IMPR C3 C4 N2 H31
|
|
|
|
IC C1 N2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N2 C3 C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *N2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 N2 C1 H11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 N2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI SCH3 1.00 ! C4H8N, Schiff's base model compound 3, protonated
|
|
GROUP
|
|
ATOM C1 CG334 0.18 ! H11 H21 H31
|
|
ATOM H11 HGA3 0.09 ! \ | /
|
|
ATOM H12 HGA3 0.09 ! H12--C1-N2=C3 H51
|
|
ATOM H13 HGA3 0.09 ! / (+) \ /
|
|
ATOM N2 NG2P1 -0.40 ! H13 C4=C5
|
|
ATOM H21 HGP2 0.38 ! / \
|
|
ATOM C3 CG2DC1 0.37 ! H41 H52
|
|
ATOM H31 HGR52 0.20 ! hydrogen with intermediate VDW radius
|
|
GROUP
|
|
ATOM C4 CG2DC2 -0.15
|
|
ATOM H41 HGA4 0.15
|
|
ATOM C5 CG2DC3 -0.42
|
|
ATOM H51 HGA5 0.21
|
|
ATOM H52 HGA5 0.21
|
|
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 N2 N2 H21 N2 C3 C3 H31
|
|
BOND C3 C4 C4 H41
|
|
BOND C4 C5 C5 H51 C5 H52
|
|
IMPR C3 C4 N2 H31
|
|
|
|
IC C1 N2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C1 N2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C1 *N2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 N2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H51 C4 *C5 H52 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
!/home/alex/param/general/Cyprus/toppar
|
|
!toppar_all22_flavopyridol_apr05.str
|
|
!piperidine models only
|
|
|
|
RESI PIP1 1.00 ! C6H14N, N-methyl piperidinium
|
|
!methyl axial to ring
|
|
!Note that PIP1 and 2 only differ by the configuration about the N
|
|
GROUP
|
|
ATOM C1 CG334 0.15
|
|
ATOM H1A HGA3 0.09
|
|
ATOM H1B HGA3 0.09 ! C15--C16
|
|
ATOM H1C HGA3 0.09 ! / \
|
|
ATOM N1 NG3P1 -0.40 ! C14 (+) N1--C1
|
|
ATOM HNA HGP2 0.32 ! \ /
|
|
ATOM C12 CG324 0.15 ! C13--C12
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
ATOM C16 CG324 0.15
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C13 CG321 -0.18
|
|
ATOM H13A HGA2 0.09
|
|
ATOM H13B HGA2 0.09
|
|
GROUP
|
|
ATOM C14 CG321 -0.18
|
|
ATOM H14A HGA2 0.09
|
|
ATOM H14B HGA2 0.09
|
|
GROUP
|
|
ATOM C15 CG321 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
BOND C1 H1A C1 H1B C1 H1C C1 N1
|
|
BOND N1 HNA
|
|
BOND N1 C16 N1 C12 C12 H12A C12 H12B
|
|
BOND C12 C13 C13 H13A C13 H13B
|
|
BOND C13 C14 C14 H14A C14 H14B C14 C15
|
|
BOND C15 H15A C15 H15B C15 C16 C16 H16A
|
|
BOND C16 H16B
|
|
|
|
IC C16 N1 C12 C13 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC N1 C12 C13 C14 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C12 C13 C14 C15 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C13 C14 C15 C16 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C12 C16 *N1 C1 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H1A N1 *C1 H1B 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H1A N1 *C1 H1C 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H1A C1 N1 C16 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C16 C1 *N1 C12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C12 C1 *N1 HNA 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C13 N1 *C12 H12A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H12A N1 *C12 H12B 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C15 N1 *C16 H16A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C15 N1 *C16 H16B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C14 C12 *C13 H13A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H13A C12 *C13 H13B 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C15 C13 *C14 H14A 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H14A C13 *C14 H14B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C14 C16 *C15 H15A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C14 C16 *C15 H15B 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
|
|
RESI PIP2 1.00 ! C6H14N, N-methyl piperidinium
|
|
!methyl equitorial to ring
|
|
GROUP
|
|
ATOM C1 CG334 0.15
|
|
ATOM H1A HGA3 0.09
|
|
ATOM H1B HGA3 0.09 ! C15--C16
|
|
ATOM H1C HGA3 0.09 ! / \
|
|
ATOM N1 NG3P1 -0.40 ! C14 (+) N1--C1
|
|
ATOM HNA HGP2 0.32 ! \ /
|
|
ATOM C12 CG324 0.15 ! C13--C12
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
ATOM C16 CG324 0.15
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C13 CG321 -0.18
|
|
ATOM H13A HGA2 0.09
|
|
ATOM H13B HGA2 0.09
|
|
GROUP
|
|
ATOM C14 CG321 -0.18
|
|
ATOM H14A HGA2 0.09
|
|
ATOM H14B HGA2 0.09
|
|
GROUP
|
|
ATOM C15 CG321 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
BOND C1 H1A C1 H1B C1 H1C C1 N1
|
|
BOND N1 HNA
|
|
BOND N1 C16 N1 C12 C12 H12A C12 H12B
|
|
BOND C12 C13 C13 H13A C13 H13B
|
|
BOND C13 C14 C14 H14A C14 H14B C14 C15
|
|
BOND C15 H15A C15 H15B C15 C16 C16 H16A
|
|
BOND C16 H16B
|
|
|
|
IC C16 N1 C12 C13 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC N1 C12 C13 C14 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C12 C13 C14 C15 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C13 C14 C15 C16 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C12 C16 *N1 C1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H1A N1 *C1 H1B 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H1A N1 *C1 H1C 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H1A C1 N1 C16 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C16 C1 *N1 C12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C12 C1 *N1 HNA 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C13 N1 *C12 H12A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H12A N1 *C12 H12B 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C15 N1 *C16 H16A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C15 N1 *C16 H16B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C14 C12 *C13 H13A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H13A C12 *C13 H13B 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C15 C13 *C14 H14A 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H14A C13 *C14 H14B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C14 C16 *C15 H15A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C14 C16 *C15 H15B 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI PIP3 1.00 ! C6H14NO, 3-hydroxy-N-methyl piperidinium
|
|
GROUP
|
|
ATOM C1 CG334 0.15 ! group charge should be 1.0
|
|
ATOM H1A HGA3 0.09
|
|
ATOM H1B HGA3 0.09 ! C15--C16
|
|
ATOM H1C HGA3 0.09 ! / \
|
|
ATOM N1 NG3P1 -0.40 ! ----C14 (+) N1--C1
|
|
ATOM HNA HGP2 0.32 ! \ /
|
|
ATOM C12 CG324 0.15 ! C13--C12
|
|
ATOM H12A HGA2 0.09 ! /
|
|
ATOM H12B HGA2 0.09 ! H-O3
|
|
ATOM C16 CG324 0.15
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C13 CG311 0.14
|
|
ATOM H13 HGA1 0.09
|
|
ATOM O3 OG311 -0.65
|
|
ATOM HO3 HGP1 0.42
|
|
GROUP
|
|
ATOM C14 CG321 -0.18
|
|
ATOM H14A HGA2 0.09
|
|
ATOM H14B HGA2 0.09
|
|
GROUP
|
|
ATOM C15 CG321 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
BOND C1 H1A C1 H1B C1 H1C C1 N1
|
|
BOND N1 HNA
|
|
BOND N1 C16 N1 C12 C12 H12A C12 H12B
|
|
BOND C12 C13 C13 H13 C13 O3 O3 HO3
|
|
BOND C13 C14 C14 H14A C14 H14B C14 C15
|
|
BOND C15 H15A C15 H15B C15 C16 C16 H16A
|
|
BOND C16 H16B
|
|
IC C14 C15 C16 N1 .0000 .00 -60.00 .00 .0000
|
|
IC C15 C16 N1 C12 .0000 .00 60.00 .00 .0000
|
|
IC C16 N1 C12 C13 .0000 .00 -60.00 .00 .0000
|
|
IC N1 C12 C13 C14 .0000 .00 60.00 .00 .0000
|
|
IC C12 C16 *N1 C1 .0000 .00 120.00 .00 .0000
|
|
IC C12 C16 *N1 HNA .0000 .00 -120.00 .00 .0000
|
|
IC C16 N1 C1 H1A .0000 .00 120.00 .00 .0000
|
|
IC H1A N1 *C1 H1B .0000 .00 120.00 .00 .0000
|
|
IC H1A N1 *C1 H1C .0000 .00 -120.00 .00 .0000
|
|
IC C13 N1 *C12 H12A .0000 .00 120.00 .00 .0000
|
|
IC C13 N1 *C12 H12B .0000 .00 -120.00 .00 .0000
|
|
IC C15 N1 *C16 H16A .0000 .00 120.00 .00 .0000
|
|
IC C15 N1 *C16 H16B .0000 .00 -120.00 .00 .0000
|
|
IC C12 C14 *C13 O3 .0000 .00 120.00 .00 .0000
|
|
IC C12 C14 *C13 H13 .0000 .00 -120.00 .00 .0000
|
|
IC C12 C13 O3 HO3 .0000 .00 60.00 .00 .0000
|
|
IC C15 C13 *C14 H14A .0000 .00 120.00 .00 .0000
|
|
IC C15 C13 *C14 H14B .0000 .00 -120.00 .00 .0000
|
|
IC C14 C16 *C15 H15A .0000 .00 120.00 .00 .0000
|
|
IC C14 C16 *C15 H15B .0000 .00 -120.00 .00 .0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
!adm jr(?), july2006
|
|
RESI ALF4 -1.00 ! AlF4, Aluminum tetraflouride, tetrahedral geometry
|
|
GROUP
|
|
ATOM AL1 ALG1 1.16
|
|
ATOM F1 FGP1 -0.54
|
|
ATOM F2 FGP1 -0.54
|
|
ATOM F3 FGP1 -0.54
|
|
ATOM F4 FGP1 -0.54
|
|
|
|
BOND AL1 F1 AL1 F2 AL1 F3 AL1 F4
|
|
|
|
IC F2 F1 *AL1 F3 0.0000 0.00 120.00 0.00 0.0000
|
|
IC F2 F1 *AL1 F4 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI FLUB 0.00 ! C6H5F, fluorobenzene, adm jr.
|
|
GROUP ! atom numbering based on difluorotoluene
|
|
ATOM C1 CG2R61 -0.10
|
|
ATOM H1 HGR62 0.15 ! H5 H4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.115 ! / \
|
|
ATOM H3 HGR61 0.115 ! F6--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.115 ! \\ //
|
|
ATOM H4 HGR61 0.115 ! C1---C2
|
|
ATOM C5 CG2R61 -0.10 ! / \
|
|
ATOM H5 HGR62 0.15 ! H1 H2
|
|
ATOM C6 CG2R66 0.11
|
|
ATOM F6 FGR1 -0.21
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3
|
|
BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6
|
|
BOND C6 C1 C6 F6
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 F6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI UREA 0.00 ! CH4N2O, Urea, adm
|
|
GROUP
|
|
ATOM N1 NG2S2 -0.69
|
|
ATOM H11 HGP1 0.34
|
|
ATOM H12 HGP1 0.34
|
|
ATOM C2 CG2O6 0.60
|
|
ATOM O2 OG2D1 -0.58
|
|
ATOM N3 NG2S2 -0.69
|
|
ATOM H31 HGP1 0.34
|
|
ATOM H32 HGP1 0.34
|
|
|
|
BOND C2 O2 C2 N1 C2 N3
|
|
BOND N1 H11 N1 H12
|
|
BOND N3 H31 N3 H32
|
|
IMPR C2 N1 N3 O2
|
|
|
|
IC O2 C2 N1 H11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H11 C2 *N1 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 N1 C2 N3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 N1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C2 N3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H31 C2 *N3 H32 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PY01 0.000 ! C5H6O, 4H-Pyran, maybridge list, adm
|
|
GROUP
|
|
ATOM O1 OG3R60 -0.32 ! new atom type!!
|
|
ATOM C2 CG2D1O -0.04 ! new atom type!!
|
|
ATOM H21 HGA4 0.20 ! O1
|
|
ATOM C3 CG2D1 -0.15 ! / \
|
|
ATOM H31 HGA4 0.15 ! H21-C2 C6-H61
|
|
ATOM C4 CG321 -0.18 ! || ||
|
|
ATOM H41 HGA2 0.09 ! H31-C3 C5-H51
|
|
ATOM H42 HGA2 0.09 ! \ /
|
|
ATOM C5 CG2D1 -0.15 ! C4
|
|
ATOM H51 HGA4 0.15 ! / \
|
|
ATOM C6 CG2D1O -0.04 ! H41 H42
|
|
ATOM H61 HGA4 0.20
|
|
|
|
BOND O1 C2 C2 H21 C2 C3 C3 H31
|
|
BOND C3 C4 C4 H41 C4 H42 C4 C5 C5 H51
|
|
BOND C5 C6 C6 H61 C6 O1
|
|
|
|
IC C6 O1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 O1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 O1 *C6 H61 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PY02 0.000 ! C5H6O, 2H-Pyran, maybridge list, adm
|
|
GROUP ! Note use of conjugated C types
|
|
ATOM O1 OG3R60 -0.37
|
|
ATOM C2 CG321 0.00
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09 ! H21 O1
|
|
ATOM C3 CG2DC2 -0.15 ! \ / \
|
|
ATOM H31 HGA4 0.15 ! H22-C2 C6-H61
|
|
ATOM C4 CG2DC2 -0.15 ! | ||
|
|
ATOM H41 HGA4 0.15 ! H31-C3 C5-H51
|
|
ATOM C5 CG2DC1 -0.15 ! \\ /
|
|
ATOM H51 HGA4 0.15 ! C4
|
|
ATOM C6 CG2D1O 0.00 ! |
|
|
ATOM H61 HGA4 0.19 ! H41
|
|
|
|
BOND O1 C2 C2 H21 C2 H22 C2 C3 C3 H31
|
|
BOND C3 C4 C4 H41 C4 C5 C5 H51
|
|
BOND C5 C6 C6 H61 C6 O1
|
|
|
|
!mp2/6-31g* ring
|
|
IC C6 O1 C2 C3 0.0000 0.00 51.00 0.00 0.0000
|
|
IC O1 C2 C3 C4 0.0000 0.00 -42.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 8.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 18.00 0.00 0.0000
|
|
IC C4 C5 C6 O1 0.0000 0.00 -8.00 0.00 0.0000
|
|
IC C5 C6 O1 C2 0.0000 0.00 -27.00 0.00 0.0000
|
|
IC C3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 O1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 O1 *C6 H61 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI NITB 0.000 ! C6H5NO2, nitrobenzene
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.18
|
|
ATOM H1 HGR61 0.16 ! H5 H4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! O6A C5---C4
|
|
ATOM C3 CG2R61 -0.115 ! \ + / \
|
|
ATOM H3 HGR61 0.115 ! - N6--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.115 ! / \\ //
|
|
ATOM H4 HGR61 0.115 ! O6B C1---C2
|
|
ATOM C5 CG2R61 -0.18 ! / \
|
|
ATOM H5 HGR61 0.16 ! H1 H2
|
|
ATOM C6 CG2R61 0.32
|
|
ATOM N6 NG2O1 0.40
|
|
ATOM O6A OG2N1 -0.34
|
|
ATOM O6B OG2N1 -0.34
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3
|
|
BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6
|
|
BOND C6 C1 C6 N6 N6 O6A N6 O6B
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 N6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C6 N6 O6A 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O6A C6 *N6 O6B 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PYRL 0.000 ! C4H5N, pyrrole
|
|
!RING 5 C1 C2 C3 C4 N5
|
|
GROUP ! H2 H1
|
|
ATOM C1 CG2R51 -0.04 ! \ ____ /
|
|
ATOM H1 HGR52 0.14 ! C2----C1
|
|
ATOM C2 CG2R51 -0.25 ! | \
|
|
ATOM H2 HGR51 0.15 ! | N5--H5
|
|
ATOM C3 CG2R51 -0.25 ! |____ /
|
|
ATOM H3 HGR51 0.15 ! C3----C4
|
|
ATOM C4 CG2R51 -0.04 ! / \
|
|
ATOM H4 HGR52 0.14 ! H3 H4
|
|
ATOM N5 NG2R51 -0.35
|
|
ATOM H5 HGP1 0.35
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3 C3 H3
|
|
BOND C3 C4 C4 H4 C4 N5 N5 H5 N5 C1
|
|
IC C2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI FURA 0.00 ! C4H4O, furan
|
|
!RING 5 C1 C2 C3 C4 O5
|
|
GROUP ! H2 H1
|
|
ATOM C1 CG2R51 0.10 ! \ ____ /
|
|
ATOM H1 HGR52 0.14 ! C2----C1
|
|
ATOM C2 CG2R51 -0.25 ! | \
|
|
ATOM H2 HGR51 0.15 ! | O5
|
|
ATOM C3 CG2R51 -0.25 ! |____ /
|
|
ATOM H3 HGR51 0.15 ! C3----C4
|
|
ATOM C4 CG2R51 0.10 ! / \
|
|
ATOM H4 HGR52 0.14 ! H3 H4
|
|
ATOM O5 OG2R50 -0.28
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3
|
|
BOND C3 H3 C3 C4 C4 H4 C4 O5 O5 C1
|
|
IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI THIP 0.000 ! C4H4S, thiophene
|
|
!RING 5 C1 C2 C3 C4 S5
|
|
GROUP
|
|
ATOM C1 CG2R51 -0.06 ! H2 H1
|
|
ATOM H1 HGR52 0.18 ! \ ____ /
|
|
ATOM C2 CG2R51 -0.24 ! C2----C1
|
|
ATOM H2 HGR51 0.17 ! | \
|
|
ATOM C3 CG2R51 -0.24 ! | S5
|
|
ATOM H3 HGR51 0.17 ! |____ /
|
|
ATOM C4 CG2R51 -0.06 ! C3----C4
|
|
ATOM H4 HGR52 0.18 ! / \
|
|
ATOM S5 SG2R50 -0.10 ! H3 H4
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3
|
|
BOND C3 H3 C3 C4 C4 H4 C4 S5 S5 C1
|
|
IC C2 S5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI OXAZ 0.000 ! C3H3NO, oxazole
|
|
!RING 5 C1 C2 N3 C4 O5
|
|
GROUP ! H2 H1
|
|
ATOM C1 CG2R51 0.11 ! \ ____ /
|
|
ATOM H1 HGR52 0.12 ! C2----C1
|
|
ATOM C2 CG2R51 0.15 ! | \
|
|
ATOM H2 HGR52 0.11 ! | O5
|
|
ATOM N3 NG2R50 -0.61 ! |____ /
|
|
ATOM C4 CG2R53 0.22 ! N3----C4
|
|
ATOM H4 HGR52 0.19 ! \
|
|
ATOM O5 OG2R50 -0.29 ! H4
|
|
BOND C1 H1 C1 C2 C2 H2 C2 N3
|
|
BOND N3 C4 C4 H4 C4 O5 O5 C1
|
|
IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI ISOX 0.000 ! C3H3NO, isoxazole
|
|
!RING 5 C1 C2 C3 N4 O5
|
|
GROUP ! H2 H1
|
|
ATOM C1 CG2R51 0.28 ! \ ____ /
|
|
ATOM H1 HGR52 0.13 ! C2----C1
|
|
ATOM C2 CG2R51 -0.43 ! | \
|
|
ATOM H2 HGR51 0.18 ! | O5
|
|
ATOM C3 CG2R52 0.35 ! |____ /
|
|
ATOM H3 HGR52 0.11 ! C3----N4
|
|
ATOM N4 NG2R50 -0.45 ! /
|
|
ATOM O5 OG2R50 -0.17 ! H3
|
|
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3
|
|
BOND C3 N4 C3 H3 N4 O5 O5 C1
|
|
IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI THAZ 0.000 ! C3H3NS, thiazole
|
|
!RING 5 C1 C2 N3 C4 S5
|
|
GROUP ! H2 H1
|
|
ATOM C1 CG2R51 -0.30 ! \ ____ /
|
|
ATOM H1 HGR52 0.21 ! C2----C1
|
|
ATOM C2 CG2R51 0.20 ! | \
|
|
ATOM H2 HGR52 0.13 ! | S5
|
|
ATOM N3 NG2R50 -0.61 ! |____ /
|
|
ATOM C4 CG2R53 0.22 ! N3----C4
|
|
ATOM H4 HGR52 0.14 ! \
|
|
ATOM S5 SG2R50 0.01 ! H4
|
|
BOND C1 H1 C1 C2 C2 H2 C2 N3
|
|
BOND N3 C4 C4 H4 C4 S5 S5 C1
|
|
IC C1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC S5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 S5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI ISOT 0.000 ! C3H3NS, isothiazole
|
|
!RING 5 C1 C2 C3 N4 S5
|
|
GROUP ! H2 H1
|
|
ATOM C1 CG2R51 -0.04 ! \ ____ /
|
|
ATOM H1 HGR52 0.16 ! C2----C1
|
|
ATOM C2 CG2R51 -0.20 ! | \
|
|
ATOM H2 HGR51 0.13 ! | S5
|
|
ATOM C3 CG2R52 0.23 ! |____ /
|
|
ATOM H3 HGR52 0.11 ! C3----N4
|
|
ATOM N4 NG2R50 -0.53 ! /
|
|
ATOM S5 SG2R50 0.14 ! H3
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3
|
|
BOND C3 N4 C3 H3 N4 S5 S5 C1
|
|
IC S5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 S5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PYRZ 0.000 ! C3H4N2, pyrazole
|
|
!RING 5 C1 C2 C3 N4 N5
|
|
GROUP
|
|
ATOM C1 CG2R51 -0.03 ! H2 H1
|
|
ATOM H1 HGR52 0.15 ! \ ____ /
|
|
ATOM C2 CG2R51 -0.24 ! C2----C1
|
|
ATOM H2 HGR51 0.14 ! | \
|
|
ATOM C3 CG2R52 0.14 ! | N5--H5
|
|
ATOM H3 HGR52 0.13 ! |____ /
|
|
ATOM N4 NG2R50 -0.57 ! C3----N4
|
|
ATOM N5 NG2R51 -0.05 ! /
|
|
ATOM H5 HGP1 0.33 ! H3
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3
|
|
BOND C3 H3 C3 N4 N4 N5 N5 H5 N5 C1
|
|
IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI OXAD 0.000 ! C2H2N2O, oxadiazole123
|
|
!RING 5 C1 C2 N3 N4 O5
|
|
GROUP ! H2 H1
|
|
ATOM C1 CG2R51 0.17 ! \ ____ /
|
|
ATOM H1 HGR52 0.14 ! C2----C1
|
|
ATOM C2 CG2R51 0.19 ! | \
|
|
ATOM H2 HGR52 0.10 ! | O5
|
|
ATOM N3 NG2R50 -0.32 ! |____ /
|
|
ATOM N4 NG2R50 -0.10 ! N3----N4
|
|
ATOM O5 OG2R50 -0.18
|
|
BOND C1 H1 C1 C2 C2 H2 C2 N3
|
|
BOND N3 N4 N4 O5 O5 C1
|
|
IC C1 C2 N3 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N3 N4 O5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 N4 O5 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI TRZ3 0.000 ! C2H3N3, triazole123
|
|
!RING 5 C1 C2 N3 N4 N5
|
|
GROUP ! H2 H1
|
|
ATOM C1 CG2R51 -0.35 ! \ ____ /
|
|
ATOM H1 HGR52 0.20 ! C2----C1
|
|
ATOM C2 CG2R51 0.25 ! | \
|
|
ATOM H2 HGR52 0.11 ! | N5--H5
|
|
ATOM N3 NG2R50 -0.41 ! |____ /
|
|
ATOM N4 NG2R50 -0.37 ! N3----N4
|
|
ATOM N5 NG2R51 0.28
|
|
ATOM H5 HGP1 0.29
|
|
BOND C1 H1 C1 C2 C2 H2 C2 N3
|
|
BOND N3 N4 N4 N5 N5 H5 N5 C1
|
|
IC C2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 N3 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PYRD 0.000 ! C4H4N2, pyridazine
|
|
!RING 6 N1 N2 C3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.44
|
|
ATOM N2 NG2R62 -0.44 ! H5 H6
|
|
ATOM C3 CG2R61 0.31 ! \ /
|
|
ATOM H3 HGR62 0.11 ! C5----C6
|
|
ATOM C4 CG2R61 -0.16 ! / \
|
|
ATOM H4 HGR61 0.18 ! H4--C4 N1
|
|
ATOM C5 CG2R61 -0.16 ! \\ //
|
|
ATOM H5 HGR61 0.18 ! C3----N2
|
|
ATOM C6 CG2R61 0.31 ! /
|
|
ATOM H6 HGR62 0.11 ! H3
|
|
|
|
BOND N1 N2 N2 C3 C3 C4 C4 C5 C5 C6 C6 N1
|
|
BOND C3 H3 C4 H4 C5 H5 C6 H6
|
|
|
|
IC N1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 N1 N2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
|
|
RESI PYZN 0.000 ! C4H4N2, pyrazine
|
|
!RING 6 N1 C2 C3 N4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R60 -0.56 ! H5 H6
|
|
ATOM C2 CG2R61 0.18 ! \ ____ /
|
|
ATOM H2 HGR62 0.10 ! C5----C6
|
|
ATOM C3 CG2R61 0.18 ! / \
|
|
ATOM H3 HGR62 0.10 ! N4 N1
|
|
ATOM N4 NG2R60 -0.56 ! \\ //
|
|
ATOM C5 CG2R61 0.18 ! C3----C2
|
|
ATOM H5 HGR62 0.10 ! / \
|
|
ATOM C6 CG2R61 0.18 ! H3 H2
|
|
ATOM H6 HGR62 0.10
|
|
BOND C6 H6 C6 C5 C5 H5 C5 N4 N4 C3
|
|
BOND C3 H3 C3 C2 C2 H2 C2 N1 N1 C6
|
|
IC N1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 N4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N1 C6 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 N1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
|
|
RESI PYRM 0.00 ! C4H4N2, pyrimidine
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.73 ! H5 H6
|
|
ATOM C2 CG2R64 0.50 ! \ ___ /
|
|
ATOM H2 HGR62 0.14 ! C5---C6
|
|
ATOM N3 NG2R62 -0.73 ! / \
|
|
ATOM C4 CG2R61 0.29 ! H4--C4 N1
|
|
ATOM H4 HGR62 0.12 ! \\ //
|
|
ATOM C5 CG2R61 -0.115 ! N3---C2
|
|
ATOM H5 HGR61 0.115 ! \
|
|
ATOM C6 CG2R61 0.29 ! H2
|
|
ATOM H6 HGR62 0.12
|
|
|
|
BOND N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1
|
|
BOND C2 H2 C4 H4 C5 H5 C6 H6
|
|
|
|
IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI TRIA 0.00 ! C3H3N3, 1,3,5-triazine
|
|
!RING 6 N1 C2 N3 C4 N5 C6
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.88 ! H6
|
|
ATOM C2 CG2R64 0.78 ! ___ /
|
|
ATOM H2 HGR62 0.10 ! N5---C6
|
|
ATOM N3 NG2R62 -0.88 ! / \
|
|
ATOM C4 CG2R64 0.78 ! H4--C4 N1
|
|
ATOM H4 HGR62 0.10 ! \\ //
|
|
ATOM N5 NG2R62 -0.88 ! N3---C2
|
|
ATOM C6 CG2R64 0.78 ! \
|
|
ATOM H6 HGR62 0.10 ! H2
|
|
|
|
BOND C6 H6 C6 N5 N5 C4 C4 H4 C4 N3
|
|
BOND N3 C2 C2 H2 C2 N1 N1 C6
|
|
|
|
IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N3 C4 N5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 C4 N5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI TRIB 0.00 ! C3H3N3, 1,2,4-triazine
|
|
!RING 6 N1 N2 C3 N4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.41 ! H5 H6
|
|
ATOM N2 NG2R62 -0.53 ! \ ___ /
|
|
ATOM C3 CG2R64 0.72 ! C5---C6
|
|
ATOM H3 HGR62 0.09 ! / \
|
|
ATOM N4 NG2R62 -0.75 ! N4 N1
|
|
ATOM C5 CG2R61 0.36 ! \\ //
|
|
ATOM H5 HGR62 0.09 ! C3---N2
|
|
ATOM C6 CG2R61 0.36 ! /
|
|
ATOM H6 HGR62 0.07 ! H3
|
|
|
|
|
|
BOND N1 N2 N2 C3 C3 N4 N4 C5 C5 C6 C6 N1
|
|
BOND C3 H3 C5 H5 C6 H6
|
|
|
|
IC C6 N1 N2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 N2 C3 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 C3 N4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI THP 0.00 ! C5H10O, tetrahydropyran sng
|
|
GROUP
|
|
ATOM O1 OG3C61 -0.40
|
|
ATOM C2 CG321 0.02 ! O1
|
|
ATOM H21 HGA2 0.09 ! / \
|
|
ATOM H22 HGA2 0.09 ! C6 C2
|
|
ATOM C6 CG321 0.02 ! | |
|
|
ATOM H61 HGA2 0.09 ! C5 C3
|
|
ATOM H62 HGA2 0.09 ! \ /
|
|
GROUP ! C4
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
IC C6 O1 C2 C3 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC O1 C2 C3 C4 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C2 O1 C6 C5 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
BOND O1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 O1
|
|
BOND C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42
|
|
BOND C5 H51 C5 H52
|
|
BOND C6 H61 C6 H62
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DIOX 0.00 ! C4H8O2, dioxane14
|
|
GROUP
|
|
ATOM O1 OG3C61 -0.40
|
|
ATOM C2 CG321 0.02
|
|
ATOM H21 HGA2 0.09 ! H52 H61 H62
|
|
ATOM H22 HGA2 0.09 ! \ \ /
|
|
ATOM C3 CG321 0.02 ! H51--C5---C6
|
|
ATOM H31 HGA2 0.09 ! / \
|
|
ATOM H32 HGA2 0.09 ! O4 O1
|
|
ATOM O4 OG3C61 -0.40 ! \ /
|
|
ATOM C5 CG321 0.02 ! H31--C3---C2
|
|
ATOM H51 HGA2 0.09 ! / / \
|
|
ATOM H52 HGA2 0.09 ! H32 H21 H22
|
|
ATOM C6 CG321 0.02
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
|
|
BOND O1 C2 C2 C3 C3 O4 O4 C5 C5 C6 C6 O1
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32
|
|
BOND C6 H61 C6 H62 C5 H51 C5 H52
|
|
|
|
IC O1 C2 C3 O4 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C2 C3 O4 C5 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C3 O4 C5 C6 0.0000 0.00 60.00 0.00 0.0000
|
|
IC O4 C5 C6 O1 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC O1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 O4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 O4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI DIXB 0.00 ! C4H8O2, 1,3-dioxane
|
|
GROUP
|
|
ATOM O1 OG3C61 -0.40
|
|
ATOM C2 CG321 0.22
|
|
ATOM H21 HGA2 0.09 ! H52 H61 H62
|
|
ATOM H22 HGA2 0.09 ! \ \ /
|
|
ATOM O3 OG3C61 -0.40 ! H51--C5---C6
|
|
ATOM C4 CG321 0.02 ! / \
|
|
ATOM H41 HGA2 0.09 ! H42-C4 O1
|
|
ATOM H42 HGA2 0.09 ! / \ /
|
|
ATOM C5 CG321 -0.18 ! H41 O3---C2
|
|
ATOM H51 HGA2 0.09 ! / \
|
|
ATOM H52 HGA2 0.09 ! H21 H22
|
|
ATOM C6 CG321 0.02
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
|
|
BOND O1 C2 C2 O3 O3 C4 C4 C5 C5 C6 C6 O1
|
|
BOND C2 H21 C2 H22 C4 H41 C4 H42
|
|
BOND C6 H61 C6 H62 C5 H51 C5 H52
|
|
|
|
IC C6 O1 C2 O3 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC O1 C2 O3 C4 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C2 O3 C4 C5 0.0000 0.00 60.00 0.00 0.0000
|
|
IC O3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O3 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 O3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 O3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 C4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI PIP 1.00 ! C5H12N, piperidine
|
|
GROUP
|
|
ATOM N1 NG3P2 -0.40
|
|
ATOM H11 HGP2 0.32
|
|
ATOM H12 HGP2 0.32 ! C5---C6 H11
|
|
ATOM C2 CG324 0.20 ! / \ /
|
|
ATOM H21 HGA2 0.09 ! C4 (+) N1
|
|
ATOM H22 HGA2 0.09 ! \ / \
|
|
ATOM C6 CG324 0.20 ! C3---C2 H12
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
GROUP
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 N1
|
|
BOND N1 H11 N1 H12
|
|
BOND C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42
|
|
BOND C5 H51 C5 H52
|
|
BOND C6 H61 C6 H62
|
|
|
|
IC C6 N1 C2 C3 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC N1 C2 C3 C4 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C2 N1 C6 C5 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C2 C6 *N1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C6 *N1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 N1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 N1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 N1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI THPS 0.00 ! C5H10S, tetrahydro-thiopyran (thiane)
|
|
GROUP
|
|
ATOM S1 SG311 -0.24 ! from ethylmethylsulfide (-0.09)
|
|
ATOM C2 CG321 -0.06
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C3 CG321 -0.18 ! H52 H61 H62
|
|
ATOM H31 HGA2 0.09 ! \ \ /
|
|
ATOM H32 HGA2 0.09 ! H51--C5---C6
|
|
ATOM C4 CG321 -0.18 ! H41 / \
|
|
ATOM H41 HGA2 0.09 ! \ / \
|
|
ATOM H42 HGA2 0.09 ! C4 S1
|
|
ATOM C5 CG321 -0.18 ! / \ /
|
|
ATOM H51 HGA2 0.09 ! H42 \ /
|
|
ATOM H52 HGA2 0.09 ! H31--C3---C2
|
|
ATOM C6 CG321 -0.06 ! / / \
|
|
ATOM H61 HGA2 0.09 ! H32 H21 H22
|
|
ATOM H62 HGA2 0.09
|
|
|
|
BOND S1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 S1
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND C6 H61 C6 H62
|
|
|
|
IC S1 C2 C3 C4 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C6 S1 C2 C3 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 C4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI DITH 0.00 ! C4H8S2, 1,4-dithiane
|
|
GROUP
|
|
ATOM S1 SG311 -0.22 ! from ethylmethylsulfide (-0.09)
|
|
ATOM C2 CG321 -0.07
|
|
ATOM H21 HGA2 0.09 ! H52 H61 H62
|
|
ATOM H22 HGA2 0.09 ! \ \ /
|
|
ATOM C3 CG321 -0.07 ! H51--C5---C6
|
|
ATOM H31 HGA2 0.09 ! / \
|
|
ATOM H32 HGA2 0.09 ! / \
|
|
ATOM S4 SG311 -0.22 ! S4 S1
|
|
ATOM C5 CG321 -0.07 ! \ /
|
|
ATOM H51 HGA2 0.09 ! \ /
|
|
ATOM H52 HGA2 0.09 ! H31--C3---C2
|
|
ATOM C6 CG321 -0.07 ! / / \
|
|
ATOM H61 HGA2 0.09 ! H32 H21 H22
|
|
ATOM H62 HGA2 0.09
|
|
|
|
BOND S1 C2 C2 C3 C3 S4 S4 C5 C5 C6 C6 S1
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32
|
|
BOND C5 H51 C5 H52
|
|
BOND C6 H61 C6 H62
|
|
|
|
IC S1 C2 C3 S4 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C2 C3 S4 C5 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C3 S4 C5 C6 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C6 S1 C2 C3 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC S4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 S4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 S4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI TRIT 0.00 ! C3H6S3, trithiane135
|
|
GROUP
|
|
ATOM S1 SG311 -0.18
|
|
ATOM C2 CG321 0.00 ! H61 H62
|
|
ATOM H21 HGA2 0.09 ! \ /
|
|
ATOM H22 HGA2 0.09 ! H41 S5---C6
|
|
ATOM S3 SG311 -0.18 ! \ / \
|
|
ATOM C4 CG321 0.00 ! C4 S1
|
|
ATOM H41 HGA2 0.09 ! / \ /
|
|
ATOM H42 HGA2 0.09 ! H42 S3---C2
|
|
ATOM S5 SG311 -0.18 ! / \
|
|
ATOM C6 CG321 0.00 ! H21 H22
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
|
|
BOND S1 C2 C2 S3 S3 C4 C4 S5 S5 C6 C6 S1
|
|
BOND C2 H21 C2 H22 C4 H41 C4 H42
|
|
BOND C6 H61 C6 H62
|
|
|
|
IC S1 C2 S3 C4 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C2 S3 C4 S5 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC S3 C4 S5 C6 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C6 S1 C2 S3 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC S3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC S5 S3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S5 S3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC S5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI MORP 1.00 ! C4H10NO, morpholine
|
|
ATOM O1 OG3C61 -0.28
|
|
ATOM C2 CG321 -0.04
|
|
ATOM H21 HGA2 0.09 ! H52 H61 H62
|
|
ATOM H22 HGA2 0.09 ! \ \ /
|
|
ATOM C3 CG324 0.20 ! H51--C5---C6
|
|
ATOM H31 HGA2 0.09 !H41 / \
|
|
ATOM H32 HGA2 0.09 ! \ / \
|
|
ATOM N4 NG3P2 -0.46 ! N4 (+) O1
|
|
ATOM H41 HGP2 0.35 ! / \ /
|
|
ATOM H42 HGP2 0.35 !H42 \ /
|
|
ATOM C5 CG324 0.20 ! H31--C3---C2
|
|
ATOM H51 HGA2 0.09 ! / / \
|
|
ATOM H52 HGA2 0.09 ! H32 H21 H22
|
|
ATOM C6 CG321 -0.04
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
|
|
BOND O1 C2 C2 C3 C3 N4 N4 C5 C5 C6 C6 O1
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32
|
|
BOND N4 H41 N4 H42
|
|
BOND C5 H51 C5 H52 C6 H61 C6 H62
|
|
|
|
IC O1 C2 C3 N4 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C2 C3 N4 C5 0.0000 0.00 -30.00 0.00 0.0000
|
|
IC C3 N4 C5 C6 0.0000 0.00 -30.00 0.00 0.0000
|
|
IC C6 O1 C2 C3 0.0000 0.00 -30.00 0.00 0.0000
|
|
IC C3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *N4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *N4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 N4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 N4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI TMOR 1.00 ! C4H10NS, thiomorpholine
|
|
ATOM S1 SG311 -0.12
|
|
ATOM C2 CG321 -0.12
|
|
ATOM H21 HGA2 0.09 ! H52 H61 H62
|
|
ATOM H22 HGA2 0.09 ! \ \ /
|
|
ATOM C3 CG324 0.20 ! H51--C5---C6
|
|
ATOM H31 HGA2 0.09 !H41 / \
|
|
ATOM H32 HGA2 0.09 ! \ / \
|
|
ATOM N4 NG3P2 -0.40 ! N4 (+) S1
|
|
ATOM H41 HGP2 0.32 ! / \ /
|
|
ATOM H42 HGP2 0.32 !H42 \ /
|
|
ATOM C5 CG324 0.20 ! H31--C3---C2
|
|
ATOM H51 HGA2 0.09 ! / / \
|
|
ATOM H52 HGA2 0.09 ! H32 H21 H22
|
|
ATOM C6 CG321 -0.12
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
|
|
BOND S1 C2 C2 C3 C3 N4 N4 C5 C5 C6 C6 S1
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32
|
|
BOND N4 H41 N4 H42
|
|
BOND C5 H51 C5 H52 C6 H61 C6 H62
|
|
|
|
IC S1 C2 C3 N4 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C2 C3 N4 C5 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C3 N4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 S1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *N4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *N4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 N4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 N4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI MGU1 0.00 ! C2H7N3, deprotonated methyl-guanidinium
|
|
GROUP ! Ne deprotonated
|
|
ATOM C CG2N1 0.66 ! H11 H12
|
|
ATOM N1 NG321 -0.60 ! \ /
|
|
ATOM H11 HGPAM2 0.29 ! N1
|
|
ATOM H12 HGPAM2 0.29 ! |
|
|
ATOM N2 NG321 -0.60 ! C H41
|
|
ATOM H21 HGPAM2 0.29 ! / \\ /
|
|
ATOM H22 HGPAM2 0.29 ! H21-N2 N3--C4-H42
|
|
ATOM N3 NG2D1 -0.86 ! | \
|
|
ATOM C4 CG331 -0.03 ! H22 H43 !extra charge on C4 to neutralize
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
BOND C N1 C N2 C N3 N3 C4
|
|
BOND N1 H11 N1 H12 N2 H21 N2 H22
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
IMPR C N1 N2 N3
|
|
|
|
IC N3 C N1 H11 0.0000 0.00 150.00 0.00 0.0000
|
|
IC H11 C *N1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 N3 *C N2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C N2 H21 0.0000 0.00 150.00 0.00 0.0000
|
|
IC H21 C *N2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C N3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C N3 C4 H41 0.0000 0.00 -170.00 0.00 0.0000
|
|
IC H41 N3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H41 N3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI MGU2 0.00 ! C2H7N3, deprotonated methyl-guanidinium
|
|
GROUP ! NH1-H12 (outer) deprotonated
|
|
ATOM C CG2N1 0.59
|
|
ATOM N1 NG2D1 -0.91 ! H11
|
|
ATOM H11 HGP1 0.37 ! \
|
|
ATOM N2 NG321 -0.60 ! N1
|
|
ATOM H21 HGPAM2 0.33 ! ||
|
|
ATOM H22 HGPAM2 0.33 ! C H41
|
|
ATOM N3 NG311 -0.54 ! / \ /
|
|
ATOM H31 HGPAM1 0.36 ! H21-N2 N3--C4-H42
|
|
ATOM C4 CG331 -0.20 ! | | \ !carbon charge to neutralize
|
|
ATOM H41 HGA3 0.09 ! H22 H31 H43
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
BOND C N1 C N2 C N3 N3 C4
|
|
BOND N1 H11 N2 H21 N2 H22 N3 H31
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
IMPR C N1 N3 N2
|
|
|
|
IC N3 C N1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 N3 *C N2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C N2 H21 0.0000 0.00 150.00 0.00 0.0000
|
|
IC H21 C *N2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C N3 C4 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C C4 *N3 H31 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C N3 C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H41 N3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H41 N3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
!end adm jr(?), jul2006
|
|
|
|
!start adm jr(?), dec2006
|
|
RESI HDZ1 0.00 ! C4H8N2O, Hydrazone model compound
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09 ! C1 H3
|
|
ATOM H12 HGA3 0.09 ! \ |
|
|
ATOM H13 HGA3 0.09 ! C2--N3 H5
|
|
GROUP ! // \ /
|
|
ATOM C2 CG2O1 0.58 ! O2 N4=C5
|
|
ATOM O2 OG2D1 -0.49 ! \
|
|
ATOM N3 NG2S1 -0.34 ! C6
|
|
ATOM H3 HGP1 0.31
|
|
ATOM N4 NG2D1 -0.31
|
|
ATOM C5 CG2D1 -0.24
|
|
ATOM H5 HGA4 0.24
|
|
ATOM C6 CG331 -0.02
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 C2 C2 O2 C2 N3 N3 H3
|
|
BOND N3 N4 C5 H5 C5 C6 C6 H61 C6 H62 C6 H63
|
|
BOND N4 C5
|
|
IMPR C2 C1 N3 O2
|
|
IMPR C5 C6 N4 H5
|
|
|
|
IC C1 C2 N3 N4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H11 C1 C2 N3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 N3 N4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 N4 C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H61 C5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H61 C5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
|
|
RESI HDZ2 0.00 ! C16H13N3O2, Hydrazone containing drug-like molecule
|
|
GROUP
|
|
ATOM HG HGR51 0.14 ! HE3
|
|
ATOM CG CG2R51 -0.17 ! |
|
|
ATOM CD2 CG2RC0 0.11 ! HG CE3
|
|
ATOM CD1 CG2R51 -0.15 ! \ / \\
|
|
ATOM HD1 HGR52 0.22 ! CG-----CD2 CZ3-HZ3
|
|
ATOM NE1 NG2R51 -0.51 ! || || |
|
|
ATOM HE1 HGP1 0.37 ! CD1 CE2 CH2-HH2
|
|
ATOM CE2 CG2RC0 0.24 ! / \ / \ //
|
|
ATOM CE3 CG2R61 -0.25 ! HD1 NE1 CZ2
|
|
ATOM HE3 HGR61 0.17 ! | /
|
|
ATOM CZ2 CG2R61 -0.11 ! HE1 /
|
|
ATOM CZ3 CG2R61 -0.20 ! /
|
|
ATOM HZ3 HGR61 0.14 ! /
|
|
ATOM CH2 CG2R61 -0.14 ! /
|
|
ATOM HH2 HGR61 0.14 ! ___________/
|
|
GROUP ! \
|
|
ATOM C2 CG2O1 0.58 ! \ H3
|
|
ATOM O2 OG2D1 -0.49 ! \ |
|
|
ATOM N3 NG2S1 -0.34 ! C2--N3 H5
|
|
ATOM H3 HGP1 0.31 ! // \ /
|
|
ATOM N4 NG2D1 -0.31 ! O2 N4=C5
|
|
ATOM C5 CG2DC1 -0.24 ! \
|
|
ATOM H5 HGA4 0.24 ! ________________\
|
|
! |
|
|
!Phenol moiety: P added to atom names to avoid conflicts with indole
|
|
! |
|
|
ATOM CPG CG2R61 0.25 ! | HPD1 HPE1
|
|
GROUP ! | | |
|
|
ATOM CPD1 CG2R61 -0.115 ! | CPD1--CPE1
|
|
ATOM HPD1 HGR61 0.115 ! | // \\
|
|
GROUP ! |--CPG CPZ--OPH
|
|
ATOM CPD2 CG2R61 -0.115 ! \ / \
|
|
ATOM HPD2 HGR61 0.115 ! CPD2==CPE2 HPH
|
|
GROUP ! | |
|
|
ATOM CPE1 CG2R61 -0.115 ! HPD2 HPE2
|
|
ATOM HPE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CPE2 CG2R61 -0.115
|
|
ATOM HPE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CPZ CG2R61 0.11
|
|
ATOM OPH OG311 -0.53
|
|
ATOM HPH HGP1 0.42
|
|
|
|
!indole section
|
|
BOND CG HG CD2 CG NE1 CD1 CZ2 CE2
|
|
BOND CZ3 CH2 CD2 CE3 NE1 CE2
|
|
BOND CD1 HD1 NE1 HE1 CE3 HE3
|
|
BOND CZ3 HZ3 CH2 HH2
|
|
BOND CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3
|
|
BOND CZ2 C2
|
|
BOND C2 O2 C2 N3 N3 H3 N3 N4 C5 H5
|
|
BOND N4 C5 C5 CPG
|
|
BOND CPD2 CPG CPE1 CPD1 CPZ CPE2
|
|
BOND CPD1 HPD1 CPD2 HPD2 CPE1 HPE1
|
|
BOND CPE2 HPE2 CPZ OPH OPH HPH
|
|
BOND CPD1 CPG CPE2 CPD2 CPZ CPE1
|
|
IMPR C2 CZ2 N3 O2
|
|
IMPR C5 CPG N4 H5
|
|
|
|
IC CG CD1 NE1 CE2 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0
|
|
IC CD2 HG *CG CD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC HG CG CD1 NE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC NE1 CG *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CD1 *NE1 HE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CG *CD2 CE3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG CD2 CE3 CZ3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ3 CD2 *CE3 HE3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD2 NE1 *CE2 CZ2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD2 CE3 CZ3 CH2 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0
|
|
IC CH2 CE3 *CZ3 HZ3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ2 CZ3 *CH2 HH2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CH2 CE2 *CZ2 C2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CZ2 C2 N3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 CZ2 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ2 C2 N3 N4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 N3 N4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 N4 C5 CPG 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CPG N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C5 CPG CPD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CPD1 C5 *CPG CPD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 CPG CPD1 CPE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CPE1 CPG *CPD1 HPD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 CPG CPD2 CPE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CPE2 CPG *CPD2 HPD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CPG CPD1 CPE1 CPZ 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0
|
|
IC CPZ CPD1 *CPE1 HPE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CPZ CPD2 *CPE2 HPE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CPE2 CPE1 *CPZ OPH 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CPE1 CPZ OPH HPH 0.0000 0.00 180.00 0.00 0.0000
|
|
!end adm jr(?), dec2006
|
|
|
|
!Continuation of Maybridge list, kevo, dec2006
|
|
RESI INDZ 0.00 ! C8H7N, indolizine, kevo
|
|
!RING 5 C1 C2 C3 N4 C9
|
|
!RING 6 N4 C5 C6 C7 C8 C9
|
|
GROUP
|
|
ATOM C1 CG2R51 -0.28 ! H5
|
|
ATOM H1 HGR51 0.23 ! |
|
|
ATOM C2 CG2R51 -0.23 ! H3 C5
|
|
ATOM H2 HGR51 0.19 ! \ / \\
|
|
ATOM C3 CG2R51 0.07 ! C3----N4 C6-H6
|
|
ATOM H3 HGR52 0.14 ! || | |
|
|
ATOM N4 NG2RC0 -0.28 ! C2 C9 C7-H7
|
|
ATOM C5 CG2R61 -0.10 ! / \ // \ //
|
|
ATOM H5 HGR62 0.24 ! H2 C1 C8
|
|
ATOM C6 CG2R61 -0.14 ! | |
|
|
ATOM H6 HGR61 0.17 ! H1 H8
|
|
ATOM C7 CG2R61 -0.15
|
|
ATOM H7 HGR61 0.18
|
|
ATOM C8 CG2R61 -0.22
|
|
ATOM H8 HGR61 0.24
|
|
ATOM C9 CG2RC0 -0.06
|
|
|
|
BOND C1 C2 C2 C3 C3 N4 N4 C9 C9 C1
|
|
BOND N4 C5 C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C1 H1 C2 H2 C3 H3
|
|
BOND C5 H5 C6 H6 C7 H7 C8 H8
|
|
|
|
IC C9 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 N4 C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C9 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C3 *N4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI ISOI 0.00 ! C8H7N, isoindole, kevo
|
|
!RING 5 CG ND1 CE1 CE2 CD2
|
|
!RING 6 CD2 CE2 CZ2 CH2 CZ3 CE3
|
|
GROUP
|
|
ATOM HG HGR52 0.15 ! HE3
|
|
ATOM CG CG2R51 -0.16 ! |
|
|
ATOM CD2 CG2RC0 0.17 ! HG CE3
|
|
ATOM ND1 NG2R51 -0.29 ! \ _____ / \\
|
|
ATOM HD1 HGP1 0.35 ! CG-----CD2 CZ3-HZ3
|
|
ATOM CE1 CG2R51 -0.16 ! | | |
|
|
ATOM HE1 HGR52 0.15 ! ND1 CE2 CH2-HH2
|
|
ATOM CE2 CG2RC0 0.17 ! / \ // \ //
|
|
ATOM CE3 CG2R61 -0.36 ! HD1 CE1 CZ2
|
|
ATOM HE3 HGR61 0.23 ! | |
|
|
ATOM CZ2 CG2R61 -0.36 ! HE1 HZ2
|
|
ATOM HZ2 HGR61 0.23
|
|
ATOM CZ3 CG2R61 -0.30
|
|
ATOM HZ3 HGR61 0.24
|
|
ATOM CH2 CG2R61 -0.30
|
|
ATOM HH2 HGR61 0.24
|
|
|
|
BOND CD2 CE2
|
|
BOND CE1 ND1 ND1 CG
|
|
BOND CD2 CE3 CZ3 CH2 CZ2 CE2
|
|
BOND CE1 HE1 ND1 HD1 CG HG
|
|
BOND CE3 HE3 CZ3 HZ3 CH2 HH2 CZ2 HZ2
|
|
DOUBLE CE2 CE1 CG CD2 CE3 CZ3 CH2 CZ2
|
|
DONOR HD1 ND1
|
|
|
|
IC CG ND1 CE1 CE2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC ND1 CG CD2 CE2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CD2 CG ND1 CE1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CE2 CG *CD2 CE3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CD2 CE3 CZ3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CD2 CE3 CZ3 CH2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CE3 CZ3 CH2 CZ2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CZ3 CD2 *CE3 HE3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CH2 CE3 *CZ3 HZ3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ2 CZ3 *CH2 HH2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CH2 *CZ2 HZ2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC ND1 CE2 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG CE1 *ND1 HD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC ND1 CD2 *CG HG 0.0000 0.00 180.00 0.00 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI INDA 0.00 ! C7H6N2, 1H-indazole, kevo
|
|
!RING 5 N1 N2 C3 C4 C9
|
|
!RING 6 C4 C5 C6 C7 C8 C9
|
|
GROUP
|
|
ATOM N1 NG2R51 -0.05 ! H5
|
|
ATOM H1 HGP1 0.28 ! |
|
|
ATOM N2 NG2R50 -0.60 ! H3 C5
|
|
ATOM C3 CG2R52 0.28 ! \ / \\
|
|
ATOM H3 HGR52 0.09 ! C3-----C4 C6 -H6
|
|
ATOM C4 CG2RC0 -0.11 ! || || |
|
|
ATOM C5 CG2R61 -0.43 ! N2 C9 C7 -H7
|
|
ATOM H5 HGR61 0.30 ! \ / \ //
|
|
ATOM C6 CG2R61 -0.38 ! N1 C8
|
|
ATOM H6 HGR61 0.28 ! | |
|
|
ATOM C7 CG2R61 -0.26 ! H1 H8
|
|
ATOM H7 HGR61 0.24
|
|
ATOM C8 CG2R61 -0.20
|
|
ATOM H8 HGR61 0.15
|
|
ATOM C9 CG2RC0 0.41
|
|
|
|
BOND C3 H3 C4 C3 N1 N2
|
|
BOND C8 C9
|
|
BOND C6 C7 C4 C5 N1 C9
|
|
BOND N1 H1 C5 H5 C6 H6
|
|
BOND C7 H7 C8 H8
|
|
DOUBLE N2 C3 C9 C4 C7 C8 C6 C5
|
|
DONOR H1 N1
|
|
IC C3 N2 N1 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N2 C9 *N1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI ZIMI 0.00 ! C7H6N2, benzimidazole, kevo
|
|
!RING 5 N1 C2 N3 C4 C9
|
|
!RING 6 C4 C5 C6 C7 C8 C9
|
|
GROUP
|
|
ATOM N1 NG2R51 -0.28 ! H5
|
|
ATOM H1 HGP1 0.31 ! |
|
|
ATOM C2 CG2R53 0.24 ! C5
|
|
ATOM H2 HGR52 0.14 ! / \\
|
|
ATOM N3 NG2R50 -0.72 ! N3----C4 C6 -H6
|
|
ATOM C4 CG2RC0 0.45 ! || || |
|
|
ATOM C5 CG2R61 -0.35 ! C2 C9 C7 -H7
|
|
ATOM H5 HGR61 0.23 ! / \ / \ //
|
|
ATOM C6 CG2R61 -0.19 ! H2 N1 C8
|
|
ATOM H6 HGR61 0.20 ! | |
|
|
ATOM C7 CG2R61 -0.34 ! H1 H8
|
|
ATOM H7 HGR61 0.24
|
|
ATOM C8 CG2R61 -0.32
|
|
ATOM H8 HGR61 0.22
|
|
ATOM C9 CG2RC0 0.17
|
|
|
|
BOND N1 H1 C2 H2
|
|
BOND C5 H5 C6 H6 C7 H7 C8 H8
|
|
BOND C9 N1 N1 C2 N3 C4
|
|
BOND C4 C5 C6 C7 C8 C9
|
|
DOUBLE C2 N3 C4 C9 C5 C6 C7 C8
|
|
DONOR H1 N1
|
|
IC N3 C2 N1 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N3 C4 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 N3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C9 *N1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 2HPR 0.000 ! C4H5N, 2H-pyrrole, kevo
|
|
!RING 5 N1 C2 C3 C4 C5
|
|
GROUP
|
|
ATOM N1 NG2R50 -0.72 ! H5
|
|
ATOM C2 CG3C52 0.45 ! \ ____
|
|
ATOM H21 HGA2 0.09 ! C5----N1 H21
|
|
ATOM H22 HGA2 0.09 ! | \ /
|
|
ATOM C3 CG2R51 -0.75 ! | C2
|
|
ATOM H3 HGR51 0.33 ! |____ / \
|
|
ATOM C4 CG2R51 0.05 ! C4----C3 H22
|
|
ATOM H4 HGR51 0.15 ! / \
|
|
ATOM C5 CG2R52 0.20 ! H4 H3
|
|
ATOM H5 HGR52 0.11
|
|
|
|
BOND C2 H21 C2 H22 C3 H3 C4 H4 C5 H5
|
|
BOND N1 C2 C2 C3 C4 C5
|
|
DOUBLE C3 C4 C5 N1
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 N1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 2PRL 0.000 ! C4H7N, 2-pyrroline, kevo
|
|
GROUP
|
|
ATOM N1 NG3C51 -0.60
|
|
ATOM H1 HGP1 0.32 ! H3 H41 H42
|
|
ATOM C2 CG2R51 -0.01 ! \ | /
|
|
ATOM H2 HGR52 0.17 ! C3----C4
|
|
ATOM C3 CG2R51 -0.36 ! || |
|
|
ATOM H3 HGR51 0.20 ! C2 C5--H51
|
|
ATOM C4 CG3C52 -0.10 ! / \ / \
|
|
ATOM H41 HGA2 0.09 ! H2 N1 H52
|
|
ATOM H42 HGA2 0.09 ! |
|
|
ATOM C5 CG3C52 0.02 ! H1
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND N1 H1 C2 H2 C3 H3
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND N1 C2 C3 C4 C4 C5 C5 N1
|
|
DOUBLE C2 C3
|
|
IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
RESI 2PRZ 0.000 ! C3H6N2, 2-pyrazoline, kevo
|
|
GROUP
|
|
ATOM N1 NG3C51 -0.46
|
|
ATOM H1 HGP1 0.34 ! H3 H41 H42
|
|
ATOM N2 NG2R50 -0.49 ! \ | /
|
|
ATOM C3 CG2R52 0.32 ! C3----C4
|
|
ATOM H3 HGR52 0.06 ! || |
|
|
ATOM C4 CG3C52 -0.15 ! N2 C5--H51
|
|
ATOM H41 HGA2 0.09 ! \ / \
|
|
ATOM H42 HGA2 0.09 ! N1 H52
|
|
ATOM C5 CG3C52 0.02 ! |
|
|
ATOM H51 HGA2 0.09 ! H1
|
|
ATOM H52 HGA2 0.09
|
|
!H[45][12] constrained at +0.09, pre1g
|
|
|
|
BOND N1 H1 C3 H3
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND N1 N2 C3 C4 C4 C5 C5 N1
|
|
DOUBLE N2 C3
|
|
IC N1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000
|
|
IC N2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
RESI 2IMI 0.000 ! C3H6N2, 2-imidazoline, kevo
|
|
GROUP
|
|
ATOM N1 NG3C51 -0.68
|
|
ATOM H1 HGP1 0.32 ! H41 H42
|
|
ATOM C2 CG2R53 0.61 ! | /
|
|
ATOM H2 HGR52 0.06 ! N3----C4
|
|
ATOM N3 NG2R50 -0.79 ! || |
|
|
ATOM C4 CG3C52 0.12 ! C2 C5--H51
|
|
ATOM H41 HGA2 0.09 ! / \ / \
|
|
ATOM H42 HGA2 0.09 ! H2 N1 H52
|
|
ATOM C5 CG3C52 0.00 ! |
|
|
ATOM H51 HGA2 0.09 ! H1
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND N1 H1 C2 H2
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND N1 C2 N3 C4 C4 C5 C5 N1
|
|
DOUBLE C2 N3
|
|
IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N3 C4 C5 0.0000 0.00 20.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 N3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000
|
|
!end continuation of Maybridge list, kevo, dec2006
|
|
|
|
!Continuation of Maybridge list, kevo, may2007
|
|
RESI PRLD 0.000 ! C4H9N, pyrrolidine, kevo
|
|
GROUP
|
|
ATOM N1 NG3C51 -0.86
|
|
ATOM H1 HGP1 0.36
|
|
ATOM C2 CG3C52 0.10 ! H32 H42
|
|
ATOM H21 HGA2 0.09 ! \ /
|
|
ATOM H22 HGA2 0.09 ! H31--C3----C4--H41
|
|
ATOM C3 CG3C52 -0.21 ! | |
|
|
ATOM H31 HGA2 0.09 ! H21--C2 C5--H51
|
|
ATOM H32 HGA2 0.09 ! / \ / \
|
|
ATOM C4 CG3C52 -0.21 ! H22 N1 H52
|
|
ATOM H41 HGA2 0.09 ! |
|
|
ATOM H42 HGA2 0.09 ! H1
|
|
ATOM C5 CG3C52 0.10
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1
|
|
BOND N1 H1 C2 H21 C2 H22 C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
IC C2 C3 C4 C5 0.0000 0.00 10.00 0.00 0.0000
|
|
IC C3 C4 C5 N1 0.0000 0.00 15.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000
|
|
|
|
RESI 3PRL 0.000 ! C4H7N, 3-pyrroline, kevo
|
|
GROUP
|
|
ATOM N1 NG3C51 -0.89
|
|
ATOM H1 HGP1 0.37 ! H3 H4
|
|
ATOM C2 CG3C52 0.17 ! \ ____ /
|
|
ATOM H21 HGA2 0.09 ! C3----C4
|
|
ATOM H22 HGA2 0.09 ! | |
|
|
ATOM C3 CG2R51 -0.28 ! H21--C2 C5--H52
|
|
ATOM H3 HGR51 0.19 ! / \ / \
|
|
ATOM C4 CG2R51 -0.28 ! H22 N1 H51
|
|
ATOM H4 HGR51 0.19 ! |
|
|
ATOM C5 CG3C52 0.17 ! H1
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND N1 H1 C2 H21 C2 H22
|
|
BOND C3 H3 C4 H4 C5 H51 C5 H52
|
|
BOND N1 C2 C2 C3 C4 C5 C5 N1
|
|
DOUBLE C3 C4
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 N1 0.0000 0.00 20.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C3 *C2 H22 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
RESI PRLP 1.000 ! C4H10N, pyrrolidine protonated, kevo
|
|
GROUP
|
|
ATOM N1 NG3P2 -0.22
|
|
ATOM H11 HGP2 0.34
|
|
ATOM H12 HGP2 0.34
|
|
ATOM C2 CG3C54 -0.35 ! H32 H42
|
|
ATOM H21 HGA2 0.28 ! \ /
|
|
ATOM H22 HGA2 0.28 ! H31--C3----C4--H41
|
|
ATOM C3 CG3C52 -0.12 ! | |
|
|
ATOM H31 HGA2 0.09 ! H21--C2 C5--H51
|
|
ATOM H32 HGA2 0.09 ! / \ / \
|
|
ATOM C4 CG3C52 -0.12 ! H22 N1(+) H52
|
|
ATOM H41 HGA2 0.09 ! / \
|
|
ATOM H42 HGA2 0.09 ! H11 H12
|
|
ATOM C5 CG3C54 -0.35
|
|
ATOM H51 HGA2 0.28
|
|
ATOM H52 HGA2 0.28
|
|
|
|
BOND N1 H11 N1 H12 C2 H21 C2 H22 C3 H31
|
|
BOND C3 H32 C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1
|
|
IC C2 C3 C4 C5 0.0000 0.00 40.00 0.00 0.0000
|
|
IC C3 C4 C5 N1 0.0000 0.00 330.00 0.00 0.0000
|
|
IC C2 C5 *N1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C5 *N1 H12 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C3 *C2 H22 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000
|
|
|
|
RESI 3PRP 1.000 ! C4H8N, 3-pyrroline protonated, kevo
|
|
GROUP
|
|
ATOM N1 NG3P2 -0.40
|
|
ATOM H11 HGP2 0.39
|
|
ATOM H12 HGP2 0.39 ! H3 H4
|
|
ATOM C2 CG3C54 -0.17 ! \ ____ /
|
|
ATOM H21 HGA2 0.28 ! C3----C4
|
|
ATOM H22 HGA2 0.28 ! | |
|
|
ATOM C3 CG2R51 -0.33 ! H21--C2 C5--H51
|
|
ATOM H3 HGR51 0.25 ! / \ / \
|
|
ATOM C4 CG2R51 -0.33 ! H22 N1(+) H52
|
|
ATOM H4 HGR51 0.25 ! / \
|
|
ATOM C5 CG3C54 -0.17 ! H11 H12
|
|
ATOM H51 HGA2 0.28
|
|
ATOM H52 HGA2 0.28
|
|
|
|
BOND N1 H11 N1 H12 C2 H21 C2 H22
|
|
BOND C3 H3 C4 H4 C5 H51 C5 H52
|
|
BOND N1 C2 C2 C3 C4 C5 C5 N1
|
|
BOND C3 C4
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 N1 0.0000 0.00 20.00 0.00 0.0000
|
|
IC C5 C2 *N1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C2 *N1 H12 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C3 *C2 H22 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000
|
|
|
|
RESI 2PRP 1.000 ! C4H8N, 2-pyrroline protonated, kevo
|
|
GROUP
|
|
ATOM N1 NG3P2 -0.13
|
|
ATOM H11 HGP2 0.33
|
|
ATOM H12 HGP2 0.33 ! H3 H41 H42
|
|
ATOM C2 CG2R51 -0.18 ! \ | /
|
|
ATOM H2 HGR52 0.22 ! C3----C4
|
|
ATOM C3 CG2R51 -0.06 ! || |
|
|
ATOM H3 HGR51 0.20 ! C2 C5--H51
|
|
ATOM C4 CG3C52 -0.12 ! / \ / \
|
|
ATOM H41 HGA2 0.09 ! H2 N1(+) H52
|
|
ATOM H42 HGA2 0.09 ! / \
|
|
ATOM C5 CG3C54 -0.33 ! H11 H12
|
|
ATOM H51 HGA2 0.28
|
|
ATOM H52 HGA2 0.28
|
|
|
|
BOND N1 H11 N1 H12 C2 H2 C3 H3
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND N1 C2 C3 C4 C4 C5 C5 N1
|
|
BOND C2 C3
|
|
IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000
|
|
IC C2 C5 *N1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C5 *N1 H12 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
RESI 2IMP 1.000 ! C3H7N2, 2-imidazoline protonated, kevo
|
|
GROUP
|
|
ATOM N1 NG2R52 -0.35
|
|
ATOM H1 HGP2 0.38
|
|
ATOM C2 CG2R53 0.52 ! H3 H41 H42
|
|
ATOM H2 HGR53 0.12 ! \ | /
|
|
ATOM N3 NG2R52 -0.35 ! (+) N3----C4
|
|
ATOM H3 HGP2 0.38 ! || |
|
|
ATOM C4 CG3C54 -0.41 ! C2 C5--H51
|
|
ATOM H41 HGA2 0.28 ! / \ / \
|
|
ATOM H42 HGA2 0.28 ! H2 N1 H52
|
|
ATOM C5 CG3C54 -0.41 ! |
|
|
ATOM H51 HGA2 0.28 ! H1
|
|
ATOM H52 HGA2 0.28
|
|
!H[2-5][12] constrained, pre1g
|
|
|
|
BOND N1 H1 C2 H2 N3 H3
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND N1 C2 N3 C4 C4 C5 C5 N1
|
|
DOUBLE C2 N3
|
|
IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N3 C4 C5 0.0000 0.00 -12.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 N3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
RESI 2HPP 1.000 ! C4H6N, 2H-pyrrole protonated, kevo
|
|
!RING 5 N1 C2 C3 C4 C5
|
|
GROUP
|
|
ATOM N1 NG2R52 -0.27
|
|
ATOM H1 HGP2 0.39 ! H5 H1
|
|
ATOM C2 CG3C54 -0.19 ! \ ____ /
|
|
ATOM H21 HGA2 0.28 ! C5----N1 H21
|
|
ATOM H22 HGA2 0.28 ! | (+) \ /
|
|
ATOM C3 CG2R51 -0.08 ! | C2
|
|
ATOM H3 HGR51 0.25 ! |____ / \
|
|
ATOM C4 CG2R51 -0.27 ! C4----C3 H22
|
|
ATOM H4 HGR51 0.25 ! / \
|
|
ATOM C5 CG2R52 0.07 ! H4 H3
|
|
ATOM H5 HGR52 0.29
|
|
|
|
BOND N1 H1 C2 H21 C2 H22 C3 H3 C4 H4 C5 H5
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 N1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
!End continuation of Maybridge list, kevo, may2007
|
|
|
|
!Bile acids and related compounds, chayan, jul2006
|
|
RESI BAM1 0.00 ! C13H24, Bile Acid Model cmpd 1, cacha (to estimate dihedral rotational surface energy)
|
|
|
|
GROUP
|
|
ATOM C12 CG321 -0.18
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09 ! C21
|
|
ATOM H11B HGA2 0.09 ! |
|
|
GROUP ! C12 C18 C20--C22
|
|
ATOM C9 CG321 -0.18 ! / \ | |
|
|
ATOM H9A HGA2 0.09 ! C11 C13--C17
|
|
ATOM H9B HGA2 0.09 ! | | |
|
|
GROUP ! C9 C14 C16
|
|
ATOM C8 CG321 -0.18 ! \ / \ /
|
|
ATOM H8A HGA2 0.09 ! C8 C15
|
|
ATOM H8B HGA2 0.09
|
|
GROUP ! Model Compound
|
|
ATOM C14 CG3RC1 -0.09
|
|
ATOM H14 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00
|
|
GROUP
|
|
ATOM C15 CG3C52 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
GROUP
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C18 CG331 -0.27
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C20 CG311 -0.09
|
|
ATOM H20 HGA1 0.09
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H21A HGA3 0.09
|
|
ATOM H21B HGA3 0.09
|
|
ATOM H21C HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG331 -0.27
|
|
ATOM H22A HGA3 0.09
|
|
ATOM H22B HGA3 0.09
|
|
ATOM H22C HGA3 0.09
|
|
|
|
|
|
BOND C12 H12A C12 H12B
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9 C9 H9A C9 H9B
|
|
BOND C9 C8 C8 H8A C8 H8B
|
|
BOND C8 C14 C14 H14 C14 C13
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13 C13 C12
|
|
BOND C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C17 C20 C20 H20
|
|
BOND C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B C22 H22C
|
|
|
|
! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL)
|
|
IC C12 C11 C9 C8 1.5465 113.07 53.26 111.97 1.5369
|
|
IC C11 C9 C8 C14 1.5370 111.97 -54.31 108.19 1.5301
|
|
IC C9 C8 C14 C15 1.5369 108.19 179.63 117.07 1.5242
|
|
IC C8 C14 C15 C16 1.5301 117.07 -157.35 103.25 1.5463
|
|
IC C14 C15 C16 C17 1.5242 103.25 -1.62 106.76 1.5545
|
|
IC C15 C16 C17 C13 1.5463 106.76 32.90 98.76 1.5707
|
|
IC C16 C17 C13 C12 1.5545 98.76 -165.58 115.64 1.5392
|
|
IC C8 C14 C13 C12 1.5301 113.89 -59.62 108.36 1.5392
|
|
IC C8 C14 C13 C17 1.5301 113.89 -179.99 97.80 1.5707
|
|
IC C14 C13 C12 C11 1.5400 108.36 54.13 111.30 1.5465
|
|
IC C13 C8 *C14 C15 1.5400 113.89 120.29 117.07 1.5242
|
|
IC C17 C14 *C13 C12 1.5707 97.80 120.38 108.36 1.5392
|
|
IC C14 C9 *C8 H8A 1.5301 108.19 121.59 109.97 1.1090
|
|
IC H8A C9 *C8 H8B 1.1090 109.97 118.57 109.82 1.1117
|
|
IC C8 C11 *C9 H9A 1.5369 111.97 -119.77 108.41 1.1138
|
|
IC H9A C11 *C9 H9B 1.1138 108.41 -117.69 109.98 1.1118
|
|
IC C9 C12 *C11 H11A 1.5370 113.07 120.55 109.08 1.1127
|
|
IC H11A C12 *C11 H11B 1.1127 109.08 117.14 109.30 1.1121
|
|
IC C14 C13 C12 H12A 1.5400 108.36 174.66 111.17 1.1064
|
|
IC H12A C13 *C12 H12B 1.1064 111.17 119.56 108.93 1.1115
|
|
IC C13 C8 *C14 H14 1.5400 113.89 -118.75 106.87 1.1175
|
|
IC C16 C14 *C15 H15A 1.5463 103.25 119.82 111.17 1.0999
|
|
IC H15A C14 *C15 H15B 1.0999 111.17 119.44 111.12 1.0993
|
|
IC C17 C15 *C16 H16A 1.5545 106.76 121.20 110.63 1.0991
|
|
IC H16A C15 *C16 H16B 1.0991 110.63 117.46 111.19 1.0988
|
|
IC C13 C16 *C17 H17 1.5707 98.76 -113.04 109.96 1.1005
|
|
IC C12 C14 *C13 C18 1.5392 108.36 121.36 113.50 1.5528
|
|
IC C14 C13 C18 H18A 1.5400 113.50 109.24 111.90 1.1059
|
|
IC H18A C13 *C18 H18B 1.1059 111.90 119.52 110.40 1.1089
|
|
IC H18A C13 *C18 H18C 1.1059 111.90 -120.42 111.60 1.1063
|
|
IC C13 C16 *C17 C20 1.5707 98.76 126.23 112.96 1.5593
|
|
IC C16 C17 C20 C22 1.5545 112.96 61.62 107.68 1.5428
|
|
IC C22 C17 *C20 C21 1.5428 107.68 119.44 112.55 1.5383
|
|
IC C21 C17 *C20 H20 1.5383 112.55 122.44 110.57 1.1109
|
|
IC C17 C20 C21 H21A 1.5593 112.55 76.43 111.01 1.1069
|
|
IC H21A C20 *C21 H21B 1.1069 111.01 -121.83 110.68 1.1100
|
|
IC H21A C20 *C21 H21C 1.1069 111.01 118.41 110.01 1.1108
|
|
IC C17 C20 C22 H22A 1.5593 107.68 177.17 110.13 1.1105
|
|
IC H22A C20 *C22 H22B 1.1105 110.13 119.59 111.27 1.1091
|
|
IC H22A C20 *C22 H22C 1.1105 110.13 -119.58 110.32 1.1103
|
|
|
|
|
|
RESI CA -1.00 ! C24H39O5, Cholic Acid, cacha
|
|
GROUP
|
|
ATOM C3 CG311 0.14
|
|
ATOM O3 OG311 -0.65
|
|
ATOM H3' HGP1 0.42
|
|
ATOM H3 HGA1 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H4A HGA2 0.09
|
|
ATOM H4B HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG311 -0.09
|
|
ATOM H5 HGA1 0.09
|
|
GROUP
|
|
ATOM C6 CG321 -0.18
|
|
ATOM H6A HGA2 0.09
|
|
ATOM H6B HGA2 0.09 ! OE1
|
|
GROUP ! ||
|
|
ATOM C7 CG311 0.14 ! OH Me21 C22 CD
|
|
ATOM O7 OG311 -0.65 ! | \ / \ / \
|
|
ATOM H7' HGP1 0.42 ! C12 Me18 C20 CG OE2(-1)
|
|
ATOM H7 HGA1 0.09 ! / \ | /
|
|
GROUP ! C11 C13---C17
|
|
ATOM C8 CG311 -0.09 ! Me19 | | |
|
|
ATOM H8 HGA1 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM C14 CG3RC1 -0.09 ! C2 C10 C8 C15
|
|
ATOM H14 HGA1 0.09 ! | | |
|
|
GROUP ! C3 C5 C7
|
|
ATOM C15 CG3C52 -0.18 ! / \ / \ / \
|
|
ATOM H15A HGA2 0.09 ! HO C4 C6 OH
|
|
ATOM H15B HGA2 0.09
|
|
GROUP ! Cholic Acid (CA)
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C18 CG331 -0.27 !methyl at c13
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C12 CG311 0.14
|
|
ATOM H12 HGA1 0.09
|
|
ATOM O12 OG311 -0.65
|
|
ATOM H12' HGP1 0.42
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09
|
|
ATOM H11B HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG311 -0.09
|
|
ATOM H9 HGA1 0.09
|
|
GROUP
|
|
ATOM C10 CG301 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C19 CG331 -0.27 !methyl at c10
|
|
ATOM H19A HGA3 0.09
|
|
ATOM H19B HGA3 0.09
|
|
ATOM H19C HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H2A HGA2 0.09
|
|
ATOM H2B HGA2 0.09
|
|
GROUP
|
|
ATOM C20 CG311 -0.09
|
|
ATOM H20 HGA1 0.09
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H21A HGA3 0.09
|
|
ATOM H21B HGA3 0.09
|
|
ATOM H21C HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG321 -0.18
|
|
ATOM H22A HGA2 0.09
|
|
ATOM H22B HGA2 0.09
|
|
GROUP
|
|
ATOM C23 CG321 -0.18
|
|
ATOM H23A HGA2 0.09
|
|
ATOM H23B HGA2 0.09
|
|
GROUP
|
|
ATOM CD CG2O3 0.52
|
|
ATOM OE1 OG2D2 -0.76
|
|
ATOM OE2 OG2D2 -0.76
|
|
|
|
BOND C3 O3 C3 H3 O3 H3'
|
|
BOND C3 C4 C4 H4A C4 H4B
|
|
BOND C4 C5 C5 H5
|
|
BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C
|
|
BOND C10 C1 C1 H1A C1 H1B
|
|
BOND C1 C2 C2 H2A C2 H2B
|
|
BOND C2 C3
|
|
BOND C5 C6 C6 H6A C6 H6B
|
|
BOND C6 C7 C7 H7 C7 O7 O7 H7'
|
|
BOND C7 C8 C8 H8
|
|
BOND C8 C9 C9 H9
|
|
BOND C9 C10
|
|
BOND C8 C14 C14 H14
|
|
BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C13 C12 C12 H12 C12 O12 O12 H12'
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13
|
|
BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B
|
|
BOND C22 C23 C23 H23A C23 H23B
|
|
BOND C23 CD CD OE1 CD OE2
|
|
IMPR CD OE2 OE1 C23
|
|
|
|
! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL)
|
|
!ICs based on CHARMM optimized structure
|
|
IC C1 C2 C3 C4 1.5324 111.68 -49.58 111.85 1.5384
|
|
IC C2 C3 C4 C5 1.5336 111.85 43.65 115.86 1.5602
|
|
IC C3 C4 C5 C6 1.5384 115.86 -174.25 108.84 1.5528
|
|
IC C4 C5 C6 C7 1.5602 108.84 86.42 115.04 1.5449
|
|
IC C5 C6 C7 C8 1.5528 115.04 38.94 113.04 1.5297
|
|
IC C7 C8 C9 C10 1.5297 113.41 59.71 109.57 1.5432
|
|
IC C8 C9 C10 C1 1.5223 109.57 178.73 111.89 1.5560
|
|
IC C9 C10 C1 C2 1.5432 111.89 63.50 113.76 1.5324
|
|
IC O3 C3 C4 C5 1.4163 109.08 161.75 115.86 1.5602
|
|
IC C4 C2 *C3 O3 1.5384 111.85 -119.36 106.95 1.4163
|
|
IC C4 C2 *C3 H3 1.5384 111.85 121.41 109.41 1.1143
|
|
IC C9 C5 *C10 C19 1.5432 109.52 -123.19 109.67 1.5560
|
|
IC C2 C3 O3 H3' 1.5336 106.95 64.94 104.68 0.9611
|
|
IC C5 C3 *C4 H4A 1.5602 115.86 122.86 108.65 1.1110
|
|
IC H4A C3 *C4 H4B 1.1110 108.65 115.61 108.72 1.1114
|
|
IC C10 C4 *C5 H5 1.5283 114.75 116.75 105.10 1.1173
|
|
IC C7 C5 *C6 H6A 1.5449 115.04 -124.17 109.40 1.1112
|
|
IC H6A C5 *C6 H6B 1.1112 109.40 -115.79 108.30 1.1112
|
|
IC C2 C10 *C1 H1A 1.5324 113.76 119.42 107.87 1.1135
|
|
IC C2 C10 *C1 H1B 1.5324 113.76 -124.15 110.13 1.1095
|
|
IC C1 C3 *C2 H2A 1.5324 111.68 121.97 110.22 1.1118
|
|
IC H2A C3 *C2 H2B 1.1118 110.22 117.25 108.75 1.1127
|
|
!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config
|
|
!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config
|
|
!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config
|
|
!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config
|
|
!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config
|
|
!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config
|
|
IC C6 C7 C8 C14 1.5449 113.04 -167.24 109.07 1.5517
|
|
IC C14 C7 *C8 C9 1.5517 109.07 119.23 113.41 1.5223
|
|
IC C7 C8 C14 C13 1.5297 109.07 -171.16 112.73 1.5504
|
|
IC C13 C8 *C14 C15 1.5504 112.73 117.19 114.03 1.5268
|
|
IC C8 C14 C15 C16 1.5517 114.03 -155.98 103.48 1.5369
|
|
IC C14 C15 C16 C17 1.5268 103.48 2.71 107.62 1.5513
|
|
IC C17 C14 *C13 C12 1.5748 98.26 120.41 106.82 1.5557
|
|
IC C14 C13 C12 C11 1.5504 106.82 50.62 112.18 1.5515
|
|
!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config
|
|
!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config
|
|
!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config
|
|
!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config
|
|
!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config
|
|
!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config
|
|
!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config
|
|
!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config
|
|
!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config
|
|
!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config
|
|
!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config
|
|
!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config
|
|
!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config
|
|
IC C8 C6 *C7 O7 1.5297 113.04 -126.79 108.12 1.4213
|
|
IC O7 C6 *C7 H7 1.4213 108.12 -113.65 106.95 1.1162
|
|
IC C6 C7 O7 H7' 1.5449 108.12 170.74 104.84 0.9615
|
|
IC C9 C7 *C8 H8 1.5223 113.41 122.31 106.89 1.1063
|
|
IC C10 C8 *C9 H9 1.5432 109.57 -116.33 105.86 1.1163
|
|
IC C9 C12 *C11 H11A 1.5553 117.58 122.21 106.83 1.1096
|
|
IC H11A C12 *C11 H11B 1.1096 106.83 114.26 107.91 1.1115
|
|
IC C14 C13 C12 O12 1.5504 106.82 -74.73 114.67 1.4228
|
|
IC O12 C13 *C12 H12 1.4228 114.67 -118.14 108.61 1.1119
|
|
IC C13 C12 O12 H12' 1.5557 114.67 -49.37 105.00 0.9629
|
|
IC C13 C8 *C14 H14 1.5504 112.73 -119.72 109.55 1.1139
|
|
IC C16 C14 *C15 H15A 1.5369 103.48 119.05 111.22 1.1006
|
|
IC H15A C14 *C15 H15B 1.1006 111.22 119.83 112.45 1.0988
|
|
IC C17 C15 *C16 H16A 1.5513 107.62 120.90 110.48 1.1007
|
|
IC H16A C15 *C16 H16B 1.1007 110.48 117.28 111.71 1.1003
|
|
IC C13 C16 *C17 H17 1.5748 100.22 -113.28 108.29 1.1013
|
|
IC C12 C14 *C13 C18 1.5557 106.82 122.03 113.69 1.5568
|
|
IC C14 C13 C18 H18A 1.5504 113.69 3.50 112.14 1.1055
|
|
IC H18A C13 *C18 H18B 1.1055 112.14 119.59 111.31 1.1063
|
|
IC H18A C13 *C18 H18C 1.1055 112.14 -120.84 110.78 1.1084
|
|
IC C5 C10 C19 H19A 1.5283 109.67 9.75 111.22 1.1077
|
|
IC H19A C10 *C19 H19B 1.1077 111.22 120.95 111.67 1.1070
|
|
IC H19A C10 *C19 H19C 1.1077 111.22 -119.64 110.71 1.1092
|
|
IC C13 C16 *C17 C20 1.5748 100.22 127.99 112.63 1.5616
|
|
IC C16 C17 C20 C22 1.5513 112.63 71.02 108.94 1.5487
|
|
IC C22 C17 *C20 C21 1.5487 108.94 122.52 113.13 1.5408
|
|
IC C21 C17 *C20 H20 1.5408 113.13 121.15 109.02 1.1123
|
|
IC C17 C20 C21 H21A 1.5616 113.13 67.60 111.00 1.1068
|
|
IC H21A C20 *C21 H21B 1.1068 111.00 -122.83 111.01 1.1085
|
|
IC H21A C20 *C21 H21C 1.1068 111.00 118.17 109.90 1.1107
|
|
IC C17 C20 C22 C23 1.5616 108.94 -161.91 113.97 1.5494
|
|
IC C23 C20 *C22 H22A 1.5494 113.97 119.29 109.76 1.1125
|
|
IC H22A C20 *C22 H22B 1.1125 109.76 117.37 110.00 1.1113
|
|
IC C20 C22 C23 CD 1.5487 113.97 176.94 113.05 1.5299
|
|
IC CD C22 *C23 H23A 1.5299 113.05 119.90 111.01 1.1071
|
|
IC CD C22 *C23 H23B 1.5299 113.05 -119.56 110.12 1.1084
|
|
IC C22 C23 CD OE1 1.5494 113.05 -178.02 116.54 1.2584
|
|
IC OE1 C23 *CD OE2 1.2584 116.54 175.48 119.00 1.2572
|
|
|
|
|
|
RESI DCA -1.00 ! C24H39O4, deoxycholic acid(DCA), cacha
|
|
GROUP
|
|
ATOM C3 CG311 0.14
|
|
ATOM O3 OG311 -0.65
|
|
ATOM H3' HGP1 0.42
|
|
ATOM H3 HGA1 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H4A HGA2 0.09 ! OE1
|
|
ATOM H4B HGA2 0.09 ! ||
|
|
GROUP ! OH Me21 C22 CD
|
|
ATOM C5 CG311 -0.09 ! | \ / \ / \
|
|
ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1)
|
|
GROUP ! / \ | /
|
|
ATOM C6 CG321 -0.18 ! C11 C13---C17
|
|
ATOM H6A HGA2 0.09 ! Me19 | | |
|
|
ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM C7 CG321 -0.18 ! C2 C10 C8 C15
|
|
ATOM H7A HGA2 0.09 ! | | |
|
|
ATOM H7B HGA2 0.09 ! C3 C5 C7
|
|
GROUP ! / \ / \ /
|
|
ATOM C8 CG311 -0.09 ! OH C4 C6
|
|
ATOM H8 HGA1 0.09
|
|
GROUP
|
|
ATOM C14 CG3RC1 -0.09 ! Deoxycholic acid (DCA)
|
|
ATOM H14 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG3C52 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
GROUP
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C18 CG331 -0.27 !methyl at c13
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C12 CG311 0.14
|
|
ATOM H12 HGA1 0.09
|
|
ATOM O12 OG311 -0.65
|
|
ATOM H12' HGP1 0.42
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09
|
|
ATOM H11B HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG311 -0.09
|
|
ATOM H9 HGA1 0.09
|
|
GROUP
|
|
ATOM C10 CG301 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C19 CG331 -0.27 !methyl at c10
|
|
ATOM H19A HGA3 0.09
|
|
ATOM H19B HGA3 0.09
|
|
ATOM H19C HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H2A HGA2 0.09
|
|
ATOM H2B HGA2 0.09
|
|
GROUP
|
|
ATOM C20 CG311 -0.09
|
|
ATOM H20 HGA1 0.09
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H21A HGA3 0.09
|
|
ATOM H21B HGA3 0.09
|
|
ATOM H21C HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG321 -0.18
|
|
ATOM H22A HGA2 0.09
|
|
ATOM H22B HGA2 0.09
|
|
GROUP
|
|
ATOM C23 CG321 -0.18
|
|
ATOM H23A HGA2 0.09
|
|
ATOM H23B HGA2 0.09
|
|
GROUP
|
|
ATOM CD CG2O3 0.52
|
|
ATOM OE1 OG2D2 -0.76
|
|
ATOM OE2 OG2D2 -0.76
|
|
|
|
BOND C3 O3 C3 H3 O3 H3'
|
|
BOND C3 C4 C4 H4A C4 H4B
|
|
BOND C4 C5 C5 H5
|
|
BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C
|
|
BOND C10 C1 C1 H1A C1 H1B
|
|
BOND C1 C2 C2 H2A C2 H2B
|
|
BOND C2 C3
|
|
BOND C5 C6 C6 H6A C6 H6B
|
|
BOND C6 C7 C7 H7A C7 H7B
|
|
BOND C7 C8 C8 H8
|
|
BOND C8 C9 C9 H9
|
|
BOND C9 C10
|
|
BOND C8 C14 C14 H14
|
|
BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C13 C12 C12 H12 C12 O12 O12 H12'
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13
|
|
BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B
|
|
BOND C22 C23 C23 H23A C23 H23B
|
|
BOND C23 CD CD OE1 CD OE2
|
|
IMPR CD OE2 OE1 C23
|
|
|
|
! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL)
|
|
!ICs based on CHARMM optimized structure
|
|
IC C1 C2 C3 C4 1.5324 111.68 -49.58 111.85 1.5384
|
|
IC C2 C3 C4 C5 1.5336 111.85 43.65 115.86 1.5602
|
|
IC C3 C4 C5 C6 1.5384 115.86 -174.25 108.84 1.5528
|
|
IC C4 C5 C6 C7 1.5602 108.84 86.42 115.04 1.5449
|
|
IC C5 C6 C7 C8 1.5528 115.04 38.94 113.04 1.5297
|
|
IC C7 C8 C9 C10 1.5297 113.41 59.71 109.57 1.5432
|
|
IC C8 C9 C10 C1 1.5223 109.57 178.73 111.89 1.5560
|
|
IC C9 C10 C1 C2 1.5432 111.89 63.50 113.76 1.5324
|
|
IC O3 C3 C4 C5 1.4163 109.08 161.75 115.86 1.5602
|
|
IC C4 C2 *C3 O3 1.5384 111.85 -119.36 106.95 1.4163
|
|
IC C4 C2 *C3 H3 1.5384 111.85 121.41 109.41 1.1143
|
|
IC C9 C5 *C10 C19 1.5432 109.52 -123.19 109.67 1.5560
|
|
IC C2 C3 O3 H3' 1.5336 106.95 64.94 104.68 0.9611
|
|
IC C5 C3 *C4 H4A 1.5602 115.86 122.86 108.65 1.1110
|
|
IC H4A C3 *C4 H4B 1.1110 108.65 115.61 108.72 1.1114
|
|
IC C10 C4 *C5 H5 1.5283 114.75 116.75 105.10 1.1173
|
|
IC C7 C5 *C6 H6A 1.5449 115.04 -124.17 109.40 1.1112
|
|
IC H6A C5 *C6 H6B 1.1112 109.40 -115.79 108.30 1.1112
|
|
IC C2 C10 *C1 H1A 1.5324 113.76 119.42 107.87 1.1135
|
|
IC C2 C10 *C1 H1B 1.5324 113.76 -124.15 110.13 1.1095
|
|
IC C1 C3 *C2 H2A 1.5324 111.68 121.97 110.22 1.1118
|
|
IC H2A C3 *C2 H2B 1.1118 110.22 117.25 108.75 1.1127
|
|
!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config
|
|
!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config
|
|
!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config
|
|
!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config
|
|
!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config
|
|
!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config
|
|
IC C6 C7 C8 C14 1.5449 113.04 -167.24 109.07 1.5517
|
|
IC C14 C7 *C8 C9 1.5517 109.07 119.23 113.41 1.5223
|
|
IC C7 C8 C14 C13 1.5297 109.07 -171.16 112.73 1.5504
|
|
IC C13 C8 *C14 C15 1.5504 112.73 117.19 114.03 1.5268
|
|
IC C8 C14 C15 C16 1.5517 114.03 -155.98 103.48 1.5369
|
|
IC C14 C15 C16 C17 1.5268 103.48 2.71 107.62 1.5513
|
|
IC C17 C14 *C13 C12 1.5748 98.26 120.41 106.82 1.5557
|
|
IC C14 C13 C12 C11 1.5504 106.82 50.62 112.18 1.5515
|
|
!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config
|
|
!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config
|
|
!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config
|
|
!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config
|
|
!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config
|
|
!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config
|
|
!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config
|
|
!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config
|
|
!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config
|
|
!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config
|
|
!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config
|
|
!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config
|
|
!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config
|
|
IC C8 C6 *C7 H7A 1.5383 113.44 -126.79 109.41 1.1119
|
|
IC H7A C6 *C7 H7B 1.1119 109.41 -113.65 109.70 1.1112
|
|
IC C9 C7 *C8 H8 1.5223 113.41 122.31 106.89 1.1063
|
|
IC C10 C8 *C9 H9 1.5432 109.57 -116.33 105.86 1.1163
|
|
IC C9 C12 *C11 H11A 1.5553 117.58 122.21 106.83 1.1096
|
|
IC H11A C12 *C11 H11B 1.1096 106.83 114.26 107.91 1.1115
|
|
IC C14 C13 C12 O12 1.5504 106.82 -74.73 114.67 1.4228
|
|
IC O12 C13 *C12 H12 1.4228 114.67 -118.14 108.61 1.1119
|
|
IC C13 C12 O12 H12' 1.5557 114.67 -49.37 105.00 0.9629
|
|
IC C13 C8 *C14 H14 1.5504 112.73 -119.72 109.55 1.1139
|
|
IC C16 C14 *C15 H15A 1.5369 103.48 119.05 111.22 1.1006
|
|
IC H15A C14 *C15 H15B 1.1006 111.22 119.83 112.45 1.0988
|
|
IC C17 C15 *C16 H16A 1.5513 107.62 120.90 110.48 1.1007
|
|
IC H16A C15 *C16 H16B 1.1007 110.48 117.28 111.71 1.1003
|
|
IC C13 C16 *C17 H17 1.5748 100.22 -113.28 108.29 1.1013
|
|
IC C12 C14 *C13 C18 1.5557 106.82 122.03 113.69 1.5568
|
|
IC C14 C13 C18 H18A 1.5504 113.69 3.50 112.14 1.1055
|
|
IC H18A C13 *C18 H18B 1.1055 112.14 119.59 111.31 1.1063
|
|
IC H18A C13 *C18 H18C 1.1055 112.14 -120.84 110.78 1.1084
|
|
IC C5 C10 C19 H19A 1.5283 109.67 9.75 111.22 1.1077
|
|
IC H19A C10 *C19 H19B 1.1077 111.22 120.95 111.67 1.1070
|
|
IC H19A C10 *C19 H19C 1.1077 111.22 -119.64 110.71 1.1092
|
|
IC C13 C16 *C17 C20 1.5748 100.22 127.99 112.63 1.5616
|
|
IC C16 C17 C20 C22 1.5513 112.63 71.02 108.94 1.5487
|
|
IC C22 C17 *C20 C21 1.5487 108.94 122.52 113.13 1.5408
|
|
IC C21 C17 *C20 H20 1.5408 113.13 121.15 109.02 1.1123
|
|
IC C17 C20 C21 H21A 1.5616 113.13 67.60 111.00 1.1068
|
|
IC H21A C20 *C21 H21B 1.1068 111.00 -122.83 111.01 1.1085
|
|
IC H21A C20 *C21 H21C 1.1068 111.00 118.17 109.90 1.1107
|
|
IC C17 C20 C22 C23 1.5616 108.94 -161.91 113.97 1.5494
|
|
IC C23 C20 *C22 H22A 1.5494 113.97 119.29 109.76 1.1125
|
|
IC H22A C20 *C22 H22B 1.1125 109.76 117.37 110.00 1.1113
|
|
IC C20 C22 C23 CD 1.5487 113.97 176.94 113.05 1.5299
|
|
IC CD C22 *C23 H23A 1.5299 113.05 119.90 111.01 1.1071
|
|
IC CD C22 *C23 H23B 1.5299 113.05 -119.56 110.12 1.1084
|
|
IC C22 C23 CD OE1 1.5494 113.05 -178.02 116.54 1.2584
|
|
IC OE1 C23 *CD OE2 1.2584 116.54 175.48 119.00 1.2572
|
|
|
|
|
|
RESI LCA -1.00 ! C24H39O3, LITHOCHOLIC ACID (LCA), cacha
|
|
GROUP
|
|
ATOM C3 CG311 0.14
|
|
ATOM O3 OG311 -0.65
|
|
ATOM H3' HGP1 0.42
|
|
ATOM H3 HGA1 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H4A HGA2 0.09 ! OE1
|
|
ATOM H4B HGA2 0.09 ! ||
|
|
GROUP ! H Me21 C22 CD
|
|
ATOM C5 CG311 -0.09 ! | \ / \ / \
|
|
ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1)
|
|
GROUP ! / \ | /
|
|
ATOM C6 CG321 -0.18 ! C11 C13---C17
|
|
ATOM H6A HGA2 0.09 ! Me19 | | |
|
|
ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM C7 CG321 -0.18 ! C2 C10 C8 C15
|
|
ATOM H7A HGA2 0.09 ! | | |
|
|
ATOM H7B HGA2 0.09 ! C3 C5 C7
|
|
GROUP ! / \ / \ /
|
|
ATOM C8 CG311 -0.09 ! OH C4 C6
|
|
ATOM H8 HGA1 0.09
|
|
GROUP ! Lithocholic acid (LCA)
|
|
ATOM C14 CG3RC1 -0.09
|
|
ATOM H14 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG3C52 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
GROUP
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C18 CG331 -0.27 !methyl at c13
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C12 CG321 -0.18
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09
|
|
ATOM H11B HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG311 -0.09
|
|
ATOM H9 HGA1 0.09
|
|
GROUP
|
|
ATOM C10 CG301 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C19 CG331 -0.27 !methyl at c10
|
|
ATOM H19A HGA3 0.09
|
|
ATOM H19B HGA3 0.09
|
|
ATOM H19C HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H2A HGA2 0.09
|
|
ATOM H2B HGA2 0.09
|
|
GROUP
|
|
ATOM C20 CG311 -0.09
|
|
ATOM H20 HGA1 0.09
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H21A HGA3 0.09
|
|
ATOM H21B HGA3 0.09
|
|
ATOM H21C HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG321 -0.18
|
|
ATOM H22A HGA2 0.09
|
|
ATOM H22B HGA2 0.09
|
|
GROUP
|
|
ATOM C23 CG321 -0.18
|
|
ATOM H23A HGA2 0.09
|
|
ATOM H23B HGA2 0.09
|
|
GROUP
|
|
ATOM CD CG2O3 0.52
|
|
ATOM OE1 OG2D2 -0.76
|
|
ATOM OE2 OG2D2 -0.76
|
|
|
|
BOND C3 O3 C3 H3 O3 H3'
|
|
BOND C3 C4 C4 H4A C4 H4B
|
|
BOND C4 C5 C5 H5
|
|
BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C
|
|
BOND C10 C1 C1 H1A C1 H1B
|
|
BOND C1 C2 C2 H2A C2 H2B
|
|
BOND C2 C3
|
|
BOND C5 C6 C6 H6A C6 H6B
|
|
BOND C6 C7 C7 H7A C7 H7B
|
|
BOND C7 C8 C8 H8
|
|
BOND C8 C9 C9 H9
|
|
BOND C9 C10
|
|
BOND C8 C14 C14 H14
|
|
BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C13 C12 C12 H12A C12 H12B
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13
|
|
BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B
|
|
BOND C22 C23 C23 H23A C23 H23B
|
|
BOND C23 CD CD OE1 CD OE2
|
|
IMPR CD OE2 OE1 C23
|
|
|
|
! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL)
|
|
!ICs based on CHARMM optimized structure
|
|
IC C1 C2 C3 C4 1.5337 112.03 -49.25 111.84 1.5388
|
|
IC C2 C3 C4 C5 1.5350 111.84 44.83 114.98 1.5580
|
|
IC C3 C4 C5 C6 1.5388 114.98 -175.73 110.26 1.5462
|
|
IC C4 C5 C6 C7 1.5580 110.26 75.60 112.05 1.5329
|
|
IC C5 C6 C7 C8 1.5462 112.05 52.55 111.32 1.5462
|
|
IC C7 C8 C9 C10 1.5462 111.19 57.34 111.05 1.5448
|
|
IC C8 C9 C10 C1 1.5356 111.05 -177.00 112.40 1.5563
|
|
IC C9 C10 C1 C2 1.5448 112.40 64.20 114.05 1.5337
|
|
IC O3 C3 C4 C5 1.4166 109.16 163.09 114.98 1.5580
|
|
IC C4 C2 *C3 O3 1.5388 111.84 -119.52 107.04 1.4166
|
|
IC C4 C2 *C3 H3 1.5388 111.84 121.28 109.34 1.1145
|
|
IC C9 C5 *C10 C19 1.5448 110.02 -122.97 109.85 1.5545
|
|
IC C2 C3 O3 H3' 1.5350 107.04 60.89 105.08 0.9602
|
|
IC C5 C3 *C4 H4A 1.5580 114.98 122.28 108.66 1.1112
|
|
IC H4A C3 *C4 H4B 1.1112 108.66 116.01 108.59 1.1102
|
|
IC C10 C4 *C5 H5 1.5336 114.85 117.05 105.40 1.1171
|
|
IC C7 C5 *C6 H6A 1.5329 112.05 -122.19 109.68 1.1114
|
|
IC H6A C5 *C6 H6B 1.1114 109.68 -117.56 109.38 1.1121
|
|
IC C2 C10 *C1 H1A 1.5337 114.05 119.68 107.55 1.1136
|
|
IC C2 C10 *C1 H1B 1.5337 114.05 -124.22 110.15 1.1090
|
|
IC C1 C3 *C2 H2A 1.5337 112.03 122.06 110.32 1.1113
|
|
IC H2A C3 *C2 H2B 1.1113 110.32 117.22 108.67 1.1129
|
|
!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config
|
|
!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config
|
|
!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config
|
|
!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config
|
|
!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config
|
|
!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config
|
|
IC C6 C7 C8 C14 1.5329 111.32 -170.02 106.39 1.5454
|
|
IC C14 C7 *C8 C9 1.5454 106.39 115.37 111.19 1.5356
|
|
IC C7 C8 C14 C13 1.5462 106.39 -177.38 112.55 1.5432
|
|
IC C13 C8 *C14 C15 1.5432 112.55 118.10 116.48 1.5277
|
|
IC C8 C14 C15 C16 1.5454 116.48 -154.70 103.50 1.5439
|
|
IC C14 C15 C16 C17 1.5277 103.50 -1.82 106.89 1.5535
|
|
IC C17 C14 *C13 C12 1.5722 98.05 120.18 108.13 1.5348
|
|
IC C14 C13 C12 C11 1.5432 108.13 53.76 111.21 1.5444
|
|
!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config
|
|
!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config
|
|
!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config
|
|
!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config
|
|
!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config
|
|
!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config
|
|
!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config
|
|
!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config
|
|
!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config
|
|
!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config
|
|
!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config
|
|
!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config
|
|
!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config
|
|
IC C8 C6 *C7 H7A 1.5462 111.32 -120.76 109.56 1.1112
|
|
IC H7A C6 *C7 H7B 1.1112 109.56 -117.60 109.24 1.1114
|
|
IC C9 C7 *C8 H8 1.5356 111.19 124.30 109.39 1.1045
|
|
IC C10 C8 *C9 H9 1.5448 111.05 -116.65 106.44 1.1137
|
|
IC C9 C12 *C11 H11A 1.5521 113.16 121.96 109.10 1.1097
|
|
IC H11A C12 *C11 H11B 1.1097 109.10 116.39 107.43 1.1100
|
|
IC C14 C13 C12 H12A 1.5432 108.13 -66.12 108.72 1.1120
|
|
IC H12A C13 *C12 H12B 1.1120 108.72 -119.32 111.59 1.1062
|
|
IC C13 C8 *C14 H14 1.5432 112.55 -119.67 108.40 1.1145
|
|
IC C16 C14 *C15 H15A 1.5439 103.50 119.46 111.24 1.0997
|
|
IC H15A C14 *C15 H15B 1.0997 111.24 119.60 111.35 1.0990
|
|
IC C17 C15 *C16 H16A 1.5535 106.89 121.34 110.90 1.0992
|
|
IC H16A C15 *C16 H16B 1.0992 110.90 117.31 111.27 1.0993
|
|
IC C13 C16 *C17 H17 1.5722 98.51 -112.99 110.29 1.1004
|
|
IC C12 C14 *C13 C18 1.5348 108.13 121.73 113.93 1.5529
|
|
IC C14 C13 C18 H18A 1.5432 113.93 -4.01 111.83 1.1058
|
|
IC H18A C13 *C18 H18B 1.1058 111.83 120.17 111.33 1.1067
|
|
IC H18A C13 *C18 H18C 1.1058 111.83 -120.74 110.60 1.1083
|
|
IC C5 C10 C19 H19A 1.5336 109.85 -8.12 111.07 1.1083
|
|
IC H19A C10 *C19 H19B 1.1083 111.07 120.82 111.82 1.1063
|
|
IC H19A C10 *C19 H19C 1.1083 111.07 -119.70 110.58 1.1092
|
|
IC C13 C16 *C17 C20 1.5722 98.51 127.11 111.95 1.5637
|
|
IC C16 C17 C20 C22 1.5535 111.95 70.28 109.13 1.5506
|
|
IC C22 C17 *C20 C21 1.5506 109.13 121.97 112.87 1.5401
|
|
IC C21 C17 *C20 H20 1.5401 112.87 121.21 109.11 1.1116
|
|
IC C17 C20 C21 H21A 1.5637 112.87 73.29 110.62 1.1071
|
|
IC H21A C20 *C21 H21B 1.1071 110.62 -122.03 110.43 1.1097
|
|
IC H21A C20 *C21 H21C 1.1071 110.62 118.43 110.33 1.1098
|
|
IC C17 C20 C22 C23 1.5637 109.13 -161.00 114.04 1.5502
|
|
IC C23 C20 *C22 H22A 1.5502 114.04 119.37 110.02 1.1115
|
|
IC H22A C20 *C22 H22B 1.1115 110.02 117.32 109.74 1.1112
|
|
IC C20 C22 C23 CD 1.5506 114.04 177.56 113.25 1.5303
|
|
IC CD C22 *C23 H23A 1.5303 113.25 119.99 110.96 1.1070
|
|
IC CD C22 *C23 H23B 1.5303 113.25 -119.65 110.01 1.1083
|
|
IC C22 C23 CD OE1 1.5502 113.25 -178.85 116.56 1.2588
|
|
IC OE1 C23 *CD OE2 1.2588 116.56 177.44 119.16 1.2573
|
|
|
|
|
|
RESI CDCA -1.00 ! C24H39O4, CHENODEOXYCHOLIC ACID, cacha
|
|
GROUP
|
|
ATOM C3 CG311 0.14
|
|
ATOM O3 OG311 -0.65
|
|
ATOM H3' HGP1 0.42
|
|
ATOM H3 HGA1 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H4A HGA2 0.09 ! OE1
|
|
ATOM H4B HGA2 0.09 ! ||
|
|
GROUP ! H Me21 C22 CD
|
|
ATOM C5 CG311 -0.09 ! | \ / \ / \
|
|
ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1)
|
|
GROUP ! / \ | /
|
|
ATOM C6 CG321 -0.18 ! C11 C13---C17
|
|
ATOM H6A HGA2 0.09 ! Me19 | | |
|
|
ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM C7 CG311 0.14 ! C2 C10 C8 C15
|
|
ATOM O7 OG311 -0.65 ! | | |
|
|
ATOM H7' HGP1 0.42 ! C3 C5 C7
|
|
ATOM H7 HGA1 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM C8 CG311 -0.09
|
|
ATOM H8 HGA1 0.09 ! Chenodeoxycholic acid (CDCA)
|
|
GROUP
|
|
ATOM C14 CG3RC1 -0.09
|
|
ATOM H14 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG3C52 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
GROUP
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C18 CG331 -0.27 !methyl at c13
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C12 CG321 -0.18
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09
|
|
ATOM H11B HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG311 -0.09
|
|
ATOM H9 HGA1 0.09
|
|
GROUP
|
|
ATOM C10 CG301 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C19 CG331 -0.27 !methyl at c10
|
|
ATOM H19A HGA3 0.09
|
|
ATOM H19B HGA3 0.09
|
|
ATOM H19C HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H2A HGA2 0.09
|
|
ATOM H2B HGA2 0.09
|
|
GROUP
|
|
ATOM C20 CG311 -0.09
|
|
ATOM H20 HGA1 0.09
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H21A HGA3 0.09
|
|
ATOM H21B HGA3 0.09
|
|
ATOM H21C HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG321 -0.18
|
|
ATOM H22A HGA2 0.09
|
|
ATOM H22B HGA2 0.09
|
|
GROUP
|
|
ATOM C23 CG321 -0.18
|
|
ATOM H23A HGA2 0.09
|
|
ATOM H23B HGA2 0.09
|
|
GROUP
|
|
ATOM CD CG2O3 0.52
|
|
ATOM OE1 OG2D2 -0.76
|
|
ATOM OE2 OG2D2 -0.76
|
|
|
|
BOND C3 O3 C3 H3 O3 H3'
|
|
BOND C3 C4 C4 H4A C4 H4B
|
|
BOND C4 C5 C5 H5
|
|
BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C
|
|
BOND C10 C1 C1 H1A C1 H1B
|
|
BOND C1 C2 C2 H2A C2 H2B
|
|
BOND C2 C3
|
|
BOND C5 C6 C6 H6A C6 H6B
|
|
BOND C6 C7 C7 H7 C7 O7 O7 H7'
|
|
BOND C7 C8 C8 H8
|
|
BOND C8 C9 C9 H9
|
|
BOND C9 C10
|
|
BOND C8 C14 C14 H14
|
|
BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C13 C12 C12 H12A C12 H12B
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13
|
|
BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B
|
|
BOND C22 C23 C23 H23A C23 H23B
|
|
BOND C23 CD CD OE1 CD OE2
|
|
IMPR CD OE2 OE1 C23
|
|
|
|
! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL)
|
|
!ICs based on CHARMM optimized structure
|
|
IC C1 C2 C3 C4 1.5325 111.74 -49.21 111.88 1.5385
|
|
IC C2 C3 C4 C5 1.5341 111.88 43.74 115.69 1.5597
|
|
IC C3 C4 C5 C6 1.5385 115.69 -175.10 109.04 1.5520
|
|
IC C4 C5 C6 C7 1.5597 109.04 85.37 114.98 1.5440
|
|
IC C5 C6 C7 C8 1.5520 114.98 38.83 113.15 1.5290
|
|
IC C7 C8 C9 C10 1.5290 114.20 57.90 109.53 1.5437
|
|
IC C8 C9 C10 C1 1.5325 109.53 179.78 112.01 1.5562
|
|
IC C9 C10 C1 C2 1.5437 112.01 63.19 113.83 1.5325
|
|
IC O3 C3 C4 C5 1.4164 109.06 161.96 115.69 1.5597
|
|
IC C4 C2 *C3 O3 1.5385 111.88 -119.42 107.04 1.4164
|
|
IC C4 C2 *C3 H3 1.5385 111.88 121.34 109.37 1.1144
|
|
IC C9 C5 *C10 C19 1.5437 109.64 -123.44 109.56 1.5561
|
|
IC C2 C3 O3 H3' 1.5341 107.04 68.70 104.78 0.9606
|
|
IC C5 C3 *C4 H4A 1.5597 115.69 122.74 108.67 1.1111
|
|
IC H4A C3 *C4 H4B 1.1111 108.67 115.74 108.84 1.1112
|
|
IC C10 C4 *C5 H5 1.5278 114.69 116.72 105.05 1.1175
|
|
IC C7 C5 *C6 H6A 1.5440 114.98 -124.18 109.41 1.1112
|
|
IC H6A C5 *C6 H6B 1.1112 109.41 -115.81 108.31 1.1113
|
|
IC C2 C10 *C1 H1A 1.5325 113.83 119.45 107.75 1.1136
|
|
IC C2 C10 *C1 H1B 1.5325 113.83 -124.31 110.15 1.1092
|
|
IC C1 C3 *C2 H2A 1.5325 111.74 122.10 110.26 1.1113
|
|
IC H2A C3 *C2 H2B 1.1113 110.26 117.21 108.67 1.1128
|
|
!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config
|
|
!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config
|
|
!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config
|
|
!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config
|
|
!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config
|
|
!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config
|
|
IC C6 C7 C8 C14 1.5440 113.15 -166.48 108.55 1.5543
|
|
IC C14 C7 *C8 C9 1.5543 108.55 119.88 114.20 1.5325
|
|
IC C7 C8 C14 C13 1.5290 108.55 -174.00 113.09 1.5423
|
|
IC C13 C8 *C14 C15 1.5423 113.09 118.54 116.41 1.5290
|
|
IC C8 C14 C15 C16 1.5543 116.41 -154.98 103.52 1.5436
|
|
IC C14 C15 C16 C17 1.5290 103.52 -2.21 106.91 1.5527
|
|
IC C17 C14 *C13 C12 1.5726 98.14 119.76 107.63 1.5335
|
|
IC C14 C13 C12 C11 1.5423 107.63 55.01 111.17 1.5432
|
|
!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config
|
|
!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config
|
|
!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config
|
|
!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config
|
|
!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config
|
|
!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config
|
|
!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config
|
|
!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config
|
|
!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config
|
|
!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config
|
|
!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config
|
|
!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config
|
|
!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config
|
|
IC C8 C6 *C7 O7 1.5290 113.15 -126.97 108.08 1.4217
|
|
IC O7 C6 *C7 H7 1.4217 108.08 -113.63 107.20 1.1165
|
|
IC C6 C7 O7 H7' 1.5440 108.08 176.29 104.82 0.9615
|
|
IC C9 C7 *C8 H8 1.5325 114.20 122.49 107.19 1.1068
|
|
IC C10 C8 *C9 H9 1.5437 109.53 -117.14 106.58 1.1136
|
|
IC C9 C12 *C11 H11A 1.5549 114.17 122.57 108.68 1.1092
|
|
IC H11A C12 *C11 H11B 1.1092 108.68 115.77 107.30 1.1109
|
|
IC C14 C13 C12 H12A 1.5423 107.63 -64.93 108.84 1.1122
|
|
IC H12A C13 *C12 H12B 1.1122 108.84 -119.33 111.64 1.1063
|
|
IC C13 C8 *C14 H14 1.5423 113.09 -118.19 108.50 1.1148
|
|
IC C16 C14 *C15 H15A 1.5436 103.52 118.98 111.14 1.1003
|
|
IC H15A C14 *C15 H15B 1.1003 111.14 119.93 112.23 1.0983
|
|
IC C17 C15 *C16 H16A 1.5527 106.91 121.32 110.94 1.0995
|
|
IC H16A C15 *C16 H16B 1.0995 110.94 117.27 111.30 1.0996
|
|
IC C13 C16 *C17 H17 1.5726 98.49 -113.15 110.37 1.1004
|
|
IC C12 C14 *C13 C18 1.5335 107.63 121.99 114.21 1.5526
|
|
IC C14 C13 C18 H18A 1.5423 114.21 -3.87 111.99 1.1055
|
|
IC H18A C13 *C18 H18B 1.1055 111.99 120.12 111.33 1.1067
|
|
IC H18A C13 *C18 H18C 1.1055 111.99 -120.94 110.59 1.1084
|
|
IC C5 C10 C19 H19A 1.5278 109.56 4.64 111.20 1.1078
|
|
IC H19A C10 *C19 H19B 1.1078 111.20 121.08 112.01 1.1062
|
|
IC H19A C10 *C19 H19C 1.1078 111.20 -119.52 110.63 1.1093
|
|
IC C13 C16 *C17 C20 1.5726 98.49 127.01 111.91 1.5638
|
|
IC C16 C17 C20 C22 1.5527 111.91 69.89 109.15 1.5504
|
|
IC C22 C17 *C20 C21 1.5504 109.15 122.01 112.87 1.5400
|
|
IC C21 C17 *C20 H20 1.5400 112.87 121.24 109.18 1.1115
|
|
IC C17 C20 C21 H21A 1.5638 112.87 73.30 110.64 1.1072
|
|
IC H21A C20 *C21 H21B 1.1072 110.64 -122.05 110.45 1.1097
|
|
IC H21A C20 *C21 H21C 1.1072 110.64 118.42 110.32 1.1099
|
|
IC C17 C20 C22 C23 1.5638 109.15 -160.90 114.01 1.5501
|
|
IC C23 C20 *C22 H22A 1.5501 114.01 119.25 110.01 1.1115
|
|
IC H22A C20 *C22 H22B 1.1115 110.01 117.37 109.82 1.1111
|
|
IC C20 C22 C23 CD 1.5504 114.01 177.00 113.21 1.5306
|
|
IC CD C22 *C23 H23A 1.5306 113.21 120.02 110.96 1.1069
|
|
IC CD C22 *C23 H23B 1.5306 113.21 -119.58 110.04 1.1084
|
|
IC C22 C23 CD OE1 1.5501 113.21 -177.88 116.45 1.2588
|
|
IC OE1 C23 *CD OE2 1.2588 116.45 173.57 119.02 1.2574
|
|
|
|
|
|
RESI UDCA -1.00 ! C24H39O4, URSODEOXYCHOLIC ACID (UDCA), cacha
|
|
GROUP
|
|
ATOM C3 CG311 0.14
|
|
ATOM O3 OG311 -0.65
|
|
ATOM H3' HGP1 0.42
|
|
ATOM H3 HGA1 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H4A HGA2 0.09 ! OE1
|
|
ATOM H4B HGA2 0.09 ! ||
|
|
GROUP ! H Me21 C22 CD
|
|
ATOM C5 CG311 -0.09 ! | \ / \ / \
|
|
ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1)
|
|
GROUP ! / \ | /
|
|
ATOM C6 CG321 -0.18 ! C11 C13---C17
|
|
ATOM H6A HGA2 0.09 ! Me19 | | |
|
|
ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM C7 CG311 0.14 ! C2 C10 C8 C15
|
|
ATOM O7 OG311 -0.65 ! | | |
|
|
ATOM H7' HGP1 0.42 ! C3 C5 C7
|
|
ATOM H7 HGA1 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH (above the plane of the ring)
|
|
ATOM C8 CG311 -0.09
|
|
ATOM H8 HGA1 0.09 ! Ursodeoxycholic acid (UDCA)
|
|
GROUP
|
|
ATOM C14 CG3RC1 -0.09
|
|
ATOM H14 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG3C52 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
GROUP
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C18 CG331 -0.27 !methyl at c13
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C12 CG321 -0.18
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09
|
|
ATOM H11B HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG311 -0.09
|
|
ATOM H9 HGA1 0.09
|
|
GROUP
|
|
ATOM C10 CG301 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C19 CG331 -0.27 !methyl at c10
|
|
ATOM H19A HGA3 0.09
|
|
ATOM H19B HGA3 0.09
|
|
ATOM H19C HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H2A HGA2 0.09
|
|
ATOM H2B HGA2 0.09
|
|
GROUP
|
|
ATOM C20 CG311 -0.09
|
|
ATOM H20 HGA1 0.09
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H21A HGA3 0.09
|
|
ATOM H21B HGA3 0.09
|
|
ATOM H21C HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG321 -0.18
|
|
ATOM H22A HGA2 0.09
|
|
ATOM H22B HGA2 0.09
|
|
GROUP
|
|
ATOM C23 CG321 -0.18
|
|
ATOM H23A HGA2 0.09
|
|
ATOM H23B HGA2 0.09
|
|
GROUP
|
|
ATOM CD CG2O3 0.52
|
|
ATOM OE1 OG2D2 -0.76
|
|
ATOM OE2 OG2D2 -0.76
|
|
|
|
BOND C3 O3 C3 H3 O3 H3'
|
|
BOND C3 C4 C4 H4A C4 H4B
|
|
BOND C4 C5 C5 H5
|
|
BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C
|
|
BOND C10 C1 C1 H1A C1 H1B
|
|
BOND C1 C2 C2 H2A C2 H2B
|
|
BOND C2 C3
|
|
BOND C5 C6 C6 H6A C6 H6B
|
|
BOND C6 C7 C7 H7 C7 O7 O7 H7'
|
|
BOND C7 C8 C8 H8
|
|
BOND C8 C9 C9 H9
|
|
BOND C9 C10
|
|
BOND C8 C14 C14 H14
|
|
BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C13 C12 C12 H12A C12 H12B
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13
|
|
BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B
|
|
BOND C22 C23 C23 H23A C23 H23B
|
|
BOND C23 CD CD OE1 CD OE2
|
|
IMPR CD OE2 OE1 C23
|
|
|
|
! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL)
|
|
!ICs based on CHARMM optimized structure
|
|
IC C1 C2 C3 C4 1.5325 111.74 -49.21 111.88 1.5385
|
|
IC C2 C3 C4 C5 1.5341 111.88 43.74 115.69 1.5597
|
|
IC C3 C4 C5 C6 1.5385 115.69 -175.10 109.04 1.5520
|
|
IC C4 C5 C6 C7 1.5597 109.04 85.37 114.98 1.5440
|
|
IC C5 C6 C7 C8 1.5520 114.98 38.83 113.15 1.5290
|
|
IC C7 C8 C9 C10 1.5290 114.20 57.90 109.53 1.5437
|
|
IC C8 C9 C10 C1 1.5325 109.53 179.78 112.01 1.5562
|
|
IC C9 C10 C1 C2 1.5437 112.01 63.19 113.83 1.5325
|
|
IC O3 C3 C4 C5 1.4164 109.06 161.96 115.69 1.5597
|
|
IC C4 C2 *C3 O3 1.5385 111.88 -119.42 107.04 1.4164
|
|
IC C4 C2 *C3 H3 1.5385 111.88 121.34 109.37 1.1144
|
|
IC C9 C5 *C10 C19 1.5437 109.64 -123.44 109.56 1.5561
|
|
IC C2 C3 O3 H3' 1.5341 107.04 68.70 104.78 0.9606
|
|
IC C5 C3 *C4 H4A 1.5597 115.69 122.74 108.67 1.1111
|
|
IC H4A C3 *C4 H4B 1.1111 108.67 115.74 108.84 1.1112
|
|
IC C10 C4 *C5 H5 1.5278 114.69 116.72 105.05 1.1175
|
|
IC C7 C5 *C6 H6A 1.5440 114.98 -124.18 109.41 1.1112
|
|
IC H6A C5 *C6 H6B 1.1112 109.41 -115.81 108.31 1.1113
|
|
IC C2 C10 *C1 H1A 1.5325 113.83 119.45 107.75 1.1136
|
|
IC C2 C10 *C1 H1B 1.5325 113.83 -124.31 110.15 1.1092
|
|
IC C1 C3 *C2 H2A 1.5325 111.74 122.10 110.26 1.1113
|
|
IC H2A C3 *C2 H2B 1.1113 110.26 117.21 108.67 1.1128
|
|
!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config
|
|
!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config
|
|
!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config
|
|
!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config
|
|
!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config
|
|
!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config
|
|
IC C6 C7 C8 C14 1.5440 113.15 -166.48 108.55 1.5543
|
|
IC C14 C7 *C8 C9 1.5543 108.55 119.88 114.20 1.5325
|
|
IC C7 C8 C14 C13 1.5290 108.55 -174.00 113.09 1.5423
|
|
IC C13 C8 *C14 C15 1.5423 113.09 118.54 116.41 1.5290
|
|
IC C8 C14 C15 C16 1.5543 116.41 -154.98 103.52 1.5436
|
|
IC C14 C15 C16 C17 1.5290 103.52 -2.21 106.91 1.5527
|
|
IC C17 C14 *C13 C12 1.5726 98.14 119.76 107.63 1.5335
|
|
IC C14 C13 C12 C11 1.5423 107.63 55.01 111.17 1.5432
|
|
!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config
|
|
!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config
|
|
!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config
|
|
!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config
|
|
!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config
|
|
!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config
|
|
!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config
|
|
!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config
|
|
!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config
|
|
!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config
|
|
!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config
|
|
!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config
|
|
!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config
|
|
IC C8 C6 *C7 H7 1.5322 112.88 -121.61 108.52 1.1146
|
|
IC H7 C6 *C7 O7 1.1146 108.52 -118.80 106.42 1.4215
|
|
IC C6 C7 O7 H7' 1.5418 106.42 -178.10 104.63 0.9612
|
|
IC C9 C7 *C8 H8 1.5325 114.20 122.49 107.19 1.1068
|
|
IC C10 C8 *C9 H9 1.5437 109.53 -117.14 106.58 1.1136
|
|
IC C9 C12 *C11 H11A 1.5549 114.17 122.57 108.68 1.1092
|
|
IC H11A C12 *C11 H11B 1.1092 108.68 115.77 107.30 1.1109
|
|
IC C14 C13 C12 H12A 1.5423 107.63 -64.93 108.84 1.1122
|
|
IC H12A C13 *C12 H12B 1.1122 108.84 -119.33 111.64 1.1063
|
|
IC C13 C8 *C14 H14 1.5423 113.09 -118.19 108.50 1.1148
|
|
IC C16 C14 *C15 H15A 1.5436 103.52 118.98 111.14 1.1003
|
|
IC H15A C14 *C15 H15B 1.1003 111.14 119.93 112.23 1.0983
|
|
IC C17 C15 *C16 H16A 1.5527 106.91 121.32 110.94 1.0995
|
|
IC H16A C15 *C16 H16B 1.0995 110.94 117.27 111.30 1.0996
|
|
IC C13 C16 *C17 H17 1.5726 98.49 -113.15 110.37 1.1004
|
|
IC C12 C14 *C13 C18 1.5335 107.63 121.99 114.21 1.5526
|
|
IC C14 C13 C18 H18A 1.5423 114.21 -3.87 111.99 1.1055
|
|
IC H18A C13 *C18 H18B 1.1055 111.99 120.12 111.33 1.1067
|
|
IC H18A C13 *C18 H18C 1.1055 111.99 -120.94 110.59 1.1084
|
|
IC C5 C10 C19 H19A 1.5278 109.56 4.64 111.20 1.1078
|
|
IC H19A C10 *C19 H19B 1.1078 111.20 121.08 112.01 1.1062
|
|
IC H19A C10 *C19 H19C 1.1078 111.20 -119.52 110.63 1.1093
|
|
IC C13 C16 *C17 C20 1.5726 98.49 127.01 111.91 1.5638
|
|
IC C16 C17 C20 C22 1.5527 111.91 69.89 109.15 1.5504
|
|
IC C22 C17 *C20 C21 1.5504 109.15 122.01 112.87 1.5400
|
|
IC C21 C17 *C20 H20 1.5400 112.87 121.24 109.18 1.1115
|
|
IC C17 C20 C21 H21A 1.5638 112.87 73.30 110.64 1.1072
|
|
IC H21A C20 *C21 H21B 1.1072 110.64 -122.05 110.45 1.1097
|
|
IC H21A C20 *C21 H21C 1.1072 110.64 118.42 110.32 1.1099
|
|
IC C17 C20 C22 C23 1.5638 109.15 -160.90 114.01 1.5501
|
|
IC C23 C20 *C22 H22A 1.5501 114.01 119.25 110.01 1.1115
|
|
IC H22A C20 *C22 H22B 1.1115 110.01 117.37 109.82 1.1111
|
|
IC C20 C22 C23 CD 1.5504 114.01 177.00 113.21 1.5306
|
|
IC CD C22 *C23 H23A 1.5306 113.21 120.02 110.96 1.1069
|
|
IC CD C22 *C23 H23B 1.5306 113.21 -119.58 110.04 1.1084
|
|
IC C22 C23 CD OE1 1.5501 113.21 -177.88 116.45 1.2588
|
|
IC OE1 C23 *CD OE2 1.2588 116.45 173.57 119.02 1.2574
|
|
|
|
|
|
PRES GYCO -1.00 ! C3H3NO3 previously PRES GLYC, cacha
|
|
! patch combination:
|
|
! core residue cholic acid (CA) >> glycocholic acid (GCA)
|
|
! core residue deoxycholic acid (DCA) >> glycodeoxycholic acid (GDCA)
|
|
! core residue lithocholic acid (LCA) >> glycolithocholic acid (GLCA)
|
|
! core residue chenodeoxycholic acid (CDCA) >> glycochenodeoxycholic acid (GCDCA)
|
|
! core residue ursodeoxycholic acid (UDCA) >> glycoursodeoxycholic acid (GUDCA)
|
|
|
|
! OEG1
|
|
! ||
|
|
! OE1 CDG--OEG2(-1)
|
|
! || |
|
|
DELETE ATOM OE2 ! OH Me21 C22 CD CG
|
|
ATOM CD CG2O1 0.51 ! | \ / \ / \ /
|
|
ATOM OE1 OG2D1 -0.51 ! C12 Me18 C20 C23 NH
|
|
ATOM N NG2S1 -0.47 ! / \ | /
|
|
ATOM HN HGP1 0.47 ! C11 C13---C17
|
|
ATOM CG CG321 -0.28 ! Me19 | | |
|
|
ATOM HG1 HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM HG2 HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM CDG CG2O3 0.62 ! C2 C10 C8 C15
|
|
ATOM OEG1 OG2D2 -0.76 ! | | |
|
|
ATOM OEG2 OG2D2 -0.76 ! C3 C5 C7
|
|
! / \ / \ / \
|
|
! HO C4 C6 OH
|
|
BOND CD N N HN
|
|
BOND N CG CG HG1 CG HG2 ! Glycocholic acid (GCA)
|
|
BOND CG CDG CDG OEG1 CDG OEG2
|
|
IMPR CD C23 N OE1
|
|
IMPR CDG OEG1 OEG2 CG
|
|
|
|
IC OE1 C23 *CD N 1.2267 119.93 177.01 116.52 1.3368
|
|
IC C23 CD N CG 1.5039 116.52 -173.26 130.72 1.4497
|
|
IC CG CD *N HN 1.4497 130.72 170.32 124.06 1.0161
|
|
IC CD N CG CDG 1.3368 130.72 168.60 104.28 1.5483
|
|
IC CDG N *CG HG1 1.5483 104.28 117.38 111.67 1.1092
|
|
IC CDG N *CG HG2 1.5483 104.28 -117.58 112.23 1.1082
|
|
IC N CG CDG OEG1 1.4497 104.28 148.60 116.21 1.2549
|
|
IC OEG1 CG *CDG OEG2 1.2549 116.21 -149.85 112.75 1.2749
|
|
|
|
!end bile acid related compounds, chayan, jul2006
|
|
|
|
!bile acid related compounds, chayan, dec2006
|
|
RESI GA -2.00 ! C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
|
|
GROUP
|
|
ATOM C3 CG311 0.14
|
|
ATOM O3 OG311 -0.65
|
|
ATOM H3' HGP1 0.42
|
|
ATOM H3 HGA1 0.09
|
|
GROUP ! OA2(-0.5)
|
|
ATOM C4 CG321 -0.18 ! |
|
|
ATOM H4A HGA2 0.09 ! O24 CA--OA1(-0.5)
|
|
ATOM H4B HGA2 0.09 ! || |
|
|
GROUP ! H Me21 C22 C24 CC1 CC3 OG1(-0.5)
|
|
ATOM C5 CG311 -0.09 ! | \ / \ / \ / \ / \ /
|
|
ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CC2 CG
|
|
GROUP ! / \ | / \
|
|
ATOM C6 CG321 -0.18 ! C11 C13---C17 OG2(-0.5)
|
|
ATOM H6A HGA2 0.09 ! Me19 | | |
|
|
ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM C7 CG311 0.14 ! C2 C10 C8 C15
|
|
ATOM O7 OG311 -0.65 ! | | |
|
|
ATOM H7' HGP1 0.42 ! C3 C5 C7
|
|
ATOM H7 HGA1 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM C8 CG311 -0.09
|
|
ATOM H8 HGA1 0.09 ! Glutamic Acid CDCA Amide (GA)
|
|
GROUP
|
|
ATOM C14 CG3RC1 -0.09
|
|
ATOM H14 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG3C52 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
GROUP
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C18 CG331 -0.27 !methyl at c13
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C12 CG321 -0.18
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09
|
|
ATOM H11B HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG311 -0.09
|
|
ATOM H9 HGA1 0.09
|
|
GROUP
|
|
ATOM C10 CG301 0.00 ! no hydrogen
|
|
GROUP
|
|
ATOM C19 CG331 -0.27 !methyl at c10
|
|
ATOM H19A HGA3 0.09
|
|
ATOM H19B HGA3 0.09
|
|
ATOM H19C HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H2A HGA2 0.09
|
|
ATOM H2B HGA2 0.09
|
|
GROUP
|
|
ATOM C20 CG311 -0.09
|
|
ATOM H20 HGA1 0.09
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H21A HGA3 0.09
|
|
ATOM H21B HGA3 0.09
|
|
ATOM H21C HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG321 -0.18
|
|
ATOM H22A HGA2 0.09
|
|
ATOM H22B HGA2 0.09
|
|
GROUP
|
|
ATOM C23 CG321 -0.18
|
|
ATOM H23A HGA2 0.09
|
|
ATOM H23B HGA2 0.09
|
|
GROUP
|
|
ATOM C24 CG2O1 0.51
|
|
ATOM O24 OG2D1 -0.51
|
|
ATOM N NG2S1 -0.47
|
|
ATOM HN HGP1 0.47
|
|
GROUP
|
|
ATOM CC1 CG311 -0.19
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O3 0.62
|
|
ATOM OA1 OG2D2 -0.76
|
|
ATOM OA2 OG2D2 -0.76
|
|
GROUP
|
|
ATOM CC2 CG321 -0.18
|
|
ATOM HC2A HGA2 0.09
|
|
ATOM HC2B HGA2 0.09
|
|
GROUP
|
|
ATOM CC3 CG321 -0.28
|
|
ATOM HC3A HGA2 0.09
|
|
ATOM HC3B HGA2 0.09
|
|
ATOM CG CG2O3 0.62
|
|
ATOM OG1 OG2D2 -0.76
|
|
ATOM OG2 OG2D2 -0.76
|
|
|
|
BOND C3 O3 C3 H3 O3 H3'
|
|
BOND C3 C4 C4 H4A C4 H4B
|
|
BOND C4 C5 C5 H5
|
|
BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C
|
|
BOND C10 C1 C1 H1A C1 H1B
|
|
BOND C1 C2 C2 H2A C2 H2B
|
|
BOND C2 C3
|
|
BOND C5 C6 C6 H6A C6 H6B
|
|
BOND C6 C7 C7 H7 C7 O7 O7 H7'
|
|
BOND C7 C8 C8 H8
|
|
BOND C8 C9 C9 H9
|
|
BOND C9 C10
|
|
BOND C8 C14 C14 H14
|
|
BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C13 C12 C12 H12A C12 H12B
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13
|
|
BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B
|
|
BOND C22 C23 C23 H23A C23 H23B
|
|
BOND C23 C24 C24 O24
|
|
BOND C24 N N HN
|
|
BOND N CC1 CC1 HC1 CC1 CA CA OA1 CA OA2
|
|
BOND CC1 CC2 CC2 HC2A CC2 HC2B CC2 CC3
|
|
BOND CC3 HC3A CC3 HC3B CC3 CG CG OG1 CG OG2
|
|
IMPR C24 C23 N O24
|
|
IMPR CA OA2 OA1 CC1
|
|
IMPR CG OG2 OG1 CC3
|
|
|
|
! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL)
|
|
!ICs based on arbitrary CHARMM optimized structure
|
|
IC C1 C2 C3 C4 1.5325 111.83 -48.81 111.97 1.5386
|
|
IC C2 C3 C4 C5 1.5343 111.97 43.31 115.75 1.5595
|
|
IC C3 C4 C5 C6 1.5386 115.75 -175.01 109.03 1.5520
|
|
IC C4 C5 C6 C7 1.5595 109.03 85.21 115.02 1.5438
|
|
IC C5 C6 C7 C8 1.5520 115.02 38.61 113.11 1.5276
|
|
IC C7 C8 C9 C10 1.5276 114.59 57.44 109.36 1.5436
|
|
IC C8 C9 C10 C1 1.5364 109.36 -179.93 112.02 1.5561
|
|
IC C9 C10 C1 C2 1.5436 112.02 62.99 113.75 1.5325
|
|
IC O3 C3 C4 C5 1.4166 108.95 161.43 115.75 1.5595
|
|
IC C4 C2 *C3 O3 1.5386 111.97 -119.29 106.97 1.4166
|
|
IC C4 C2 *C3 H3 1.5386 111.97 121.36 109.36 1.1143
|
|
IC C9 C5 *C10 C19 1.5436 109.73 -123.35 109.59 1.5558
|
|
IC C2 C3 O3 H3' 1.5343 106.97 70.81 104.29 0.9610
|
|
IC C5 C3 *C4 H4A 1.5595 115.75 122.78 108.78 1.1109
|
|
IC H4A C3 *C4 H4B 1.1109 108.78 115.85 108.94 1.1114
|
|
IC C10 C4 *C5 H5 1.5280 114.66 116.76 105.20 1.1172
|
|
IC C7 C5 *C6 H6A 1.5438 115.02 -124.32 109.59 1.1107
|
|
IC H6A C5 *C6 H6B 1.1107 109.59 -115.96 108.35 1.1117
|
|
IC C2 C10 *C1 H1A 1.5325 113.75 119.62 107.69 1.1133
|
|
IC C2 C10 *C1 H1B 1.5325 113.75 -124.21 109.99 1.1093
|
|
IC C1 C3 *C2 H2A 1.5325 111.83 121.96 110.22 1.1114
|
|
IC H2A C3 *C2 H2B 1.1114 110.22 117.27 108.72 1.1125
|
|
!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config
|
|
!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config
|
|
!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config
|
|
!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config
|
|
!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config
|
|
!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config
|
|
IC C6 C7 C8 C14 1.5438 113.11 -165.92 108.46 1.5523
|
|
IC C14 C7 *C8 C9 1.5523 108.46 119.72 114.59 1.5364
|
|
IC C7 C8 C14 C13 1.5276 108.46 -173.32 111.50 1.5366
|
|
IC C13 C8 *C14 C15 1.5366 111.50 118.16 117.80 1.5346
|
|
IC C8 C14 C15 C16 1.5523 117.80 -150.82 103.90 1.5511
|
|
IC C14 C15 C16 C17 1.5346 103.90 -5.86 105.47 1.5512
|
|
IC C17 C14 *C13 C12 1.5566 98.22 118.19 109.26 1.5283
|
|
IC C14 C13 C12 C11 1.5366 109.26 55.66 110.30 1.5429
|
|
!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config
|
|
!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config
|
|
!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config
|
|
!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config
|
|
!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config
|
|
!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config
|
|
!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config
|
|
!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config
|
|
!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config
|
|
!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config
|
|
!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config
|
|
!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config
|
|
!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config
|
|
IC C8 C6 *C7 O7 1.5276 113.11 -126.99 108.31 1.4225
|
|
IC O7 C6 *C7 H7 1.4225 108.31 -113.92 107.38 1.1176
|
|
IC C6 C7 O7 H7' 1.5438 108.31 -176.31 103.73 0.9623
|
|
IC C9 C7 *C8 H8 1.5364 114.59 122.91 107.14 1.1079
|
|
IC C10 C8 *C9 H9 1.5436 109.36 -116.93 106.27 1.1129
|
|
IC C9 C12 *C11 H11A 1.5599 114.19 122.19 108.67 1.1091
|
|
IC H11A C12 *C11 H11B 1.1091 108.67 115.84 107.52 1.1100
|
|
IC C14 C13 C12 H12A 1.5366 109.26 -63.53 108.77 1.1119
|
|
IC H12A C13 *C12 H12B 1.1119 108.77 -118.49 110.35 1.1099
|
|
IC C13 C8 *C14 H14 1.5366 111.50 -117.92 108.42 1.1139
|
|
IC C16 C14 *C15 H15A 1.5511 103.90 118.25 111.42 1.1022
|
|
IC H15A C14 *C15 H15B 1.1022 111.42 120.29 112.58 1.0964
|
|
IC C17 C15 *C16 H16A 1.5512 105.47 121.54 108.43 1.1009
|
|
IC H16A C15 *C16 H16B 1.1009 108.43 116.18 112.44 1.0973
|
|
IC C13 C16 *C17 H17 1.5566 98.62 -112.31 108.27 1.1016
|
|
IC C12 C14 *C13 C18 1.5283 109.26 123.58 114.19 1.5536
|
|
IC C14 C13 C18 H18A 1.5366 114.19 4.73 112.02 1.1075
|
|
IC H18A C13 *C18 H18B 1.1075 112.02 118.46 111.31 1.1080
|
|
IC H18A C13 *C18 H18C 1.1075 112.02 -121.96 111.70 1.1059
|
|
IC C5 C10 C19 H19A 1.5280 109.59 4.28 111.26 1.1078
|
|
IC H19A C10 *C19 H19B 1.1078 111.26 120.71 111.90 1.1071
|
|
IC H19A C10 *C19 H19C 1.1078 111.26 -119.86 110.79 1.1088
|
|
IC C13 C16 *C17 C20 1.5566 98.62 124.35 118.99 1.5606
|
|
IC C16 C17 C20 C22 1.5512 118.99 -1.33 112.57 1.5470
|
|
IC C22 C17 *C20 C21 1.5470 112.57 123.04 107.65 1.5439
|
|
IC C21 C17 *C20 H20 1.5439 107.65 117.51 109.34 1.1119
|
|
IC C17 C20 C21 H21A 1.5606 107.65 56.27 110.43 1.1095
|
|
IC H21A C20 *C21 H21B 1.1095 110.43 -120.25 109.86 1.1109
|
|
IC H21A C20 *C21 H21C 1.1095 110.43 120.00 110.54 1.1093
|
|
IC C17 C20 C22 C23 1.5606 112.57 -177.70 114.81 1.5506
|
|
IC C23 C20 *C22 H22A 1.5506 114.81 119.77 108.00 1.1166
|
|
IC H22A C20 *C22 H22B 1.1166 108.00 116.45 108.68 1.1124
|
|
IC C20 C22 C23 C24 1.5470 114.81 166.35 110.40 1.4987
|
|
IC C24 C22 *C23 H23A 1.4987 110.40 121.19 111.13 1.1081
|
|
IC C24 C22 *C23 H23B 1.4987 110.40 -118.13 109.46 1.1111
|
|
IC C22 C23 C24 N 1.5506 110.40 46.22 115.40 1.3366
|
|
IC N C23 *C24 O24 1.3366 115.40 -179.81 120.30 1.2285
|
|
IC C23 C24 N CC1 1.4987 115.40 -163.64 129.84 1.4417
|
|
IC CC1 C24 *N HN 1.4417 129.84 178.15 124.42 1.0052
|
|
IC C24 N CC1 CA 1.3366 129.84 -156.03 104.17 1.5535
|
|
IC CA N *CC1 HC1 1.5535 104.17 116.15 110.25 1.1093
|
|
IC HC1 N *CC1 CC2 1.1093 110.25 122.36 109.79 1.5587
|
|
IC N CC1 CA OA1 1.4417 104.17 160.24 120.14 1.2563
|
|
IC OA1 CC1 *CA OA2 1.2563 120.14 -176.18 115.58 1.2715
|
|
IC N CC1 CC2 CC3 1.4417 109.79 58.95 114.87 1.5576
|
|
IC CC3 CC1 *CC2 HC2A 1.5576 114.87 122.98 109.65 1.1108
|
|
IC HC2A CC1 *CC2 HC2B 1.1108 109.65 116.68 107.14 1.1137
|
|
IC CC1 CC2 CC3 CG 1.5587 114.87 -160.82 114.28 1.5329
|
|
IC CG CC2 *CC3 HC3A 1.5329 114.28 119.62 110.64 1.1056
|
|
IC HC3A CC2 *CC3 HC3B 1.1056 110.64 118.51 109.05 1.1085
|
|
IC CC2 CC3 CG OG1 1.5576 114.28 -112.88 118.59 1.2602
|
|
IC OG1 CC3 *CG OG2 1.2602 118.59 -177.02 117.98 1.2616
|
|
|
|
PRES AMGA 0.00 ! C3H4O2 cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA) >> Alpha-Methyl Glu Acid CDCA Amide
|
|
|
|
! OA1
|
|
! ||
|
|
! O24 CA--OA2--CH3(M)
|
|
! || |
|
|
! OH Me21 C22 C24 CC1 CC3 OG1(-0.5)
|
|
ATOM CC1 CG311 0.17 ! | \ / \ / \ / \ / \ /
|
|
ATOM HC1 HGA1 0.09 ! C12 Me18 C20 C23 NH CC2 CG
|
|
ATOM CA CG2O2 0.90 ! / \ | / \
|
|
ATOM OA1 OG2D1 -0.63 ! C11 C13---C17 OG2(-0.5)
|
|
ATOM OA2 OG302 -0.49 ! Me19 | | |
|
|
ATOM CM CG331 -0.31 ! C1 | C9 C14 C16
|
|
ATOM HM1 HGA3 0.09 ! / \|/ \ / \ /
|
|
ATOM HM2 HGA3 0.09 ! C2 C10 C8 C15
|
|
ATOM HM3 HGA3 0.09 ! | | |
|
|
! C3 C5 C7
|
|
! / \ / \ / \
|
|
! HO C4 C6 OH
|
|
|
|
! Alpha-Methyl Glutamic Acid CDCA Amide
|
|
|
|
BOND OA2 CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CM 1.5285 111.09 -178.91 115.08 1.4371
|
|
IC HM1 CM OA2 CA 1.1113 109.28 179.56 115.08 1.3429
|
|
IC HM2 CM OA2 CA 1.1136 110.99 60.48 115.08 1.3429
|
|
IC HM3 CM OA2 CA 1.1135 110.99 -61.17 115.08 1.3429
|
|
|
|
|
|
PRES GMGA 0.00 ! C3H5O2 cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA) >> Gamma-Methyl Glu Acid CDCA Amide
|
|
|
|
! OA1(-0.5)
|
|
! |
|
|
! O24 CA--OA2(-0.5)
|
|
! || |
|
|
! OH Me21 C22 C24 CC1 CC3 OG1
|
|
! | \ / \ / \ / \ / \ //
|
|
ATOM CC3 CG321 0.08 ! C12 Me18 C20 C23 NH CC2 CG
|
|
ATOM HC3A HGA2 0.09 ! / \ | / \
|
|
ATOM HC3B HGA2 0.09 ! C11 C13---C17 OG2--CM3(M)
|
|
ATOM CG CG2O2 0.90 ! Me19 | | |
|
|
ATOM OG1 OG2D1 -0.63 ! C1 | C9 C14 C16
|
|
ATOM OG2 OG302 -0.49 ! / \|/ \ / \ /
|
|
ATOM CM CG331 -0.31 ! C2 C10 C8 C15
|
|
ATOM HM1 HGA3 0.09 ! | | |
|
|
ATOM HM2 HGA3 0.09 ! C3 C5 C7
|
|
ATOM HM3 HGA3 0.09 ! / \ / \ / \
|
|
! HO C4 C6 OH
|
|
|
|
! Gamma-Methyl Glutamic Acid CDCA Amide
|
|
|
|
BOND OG2 CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
DELETE IMPR CG OG2 OG1 CC3
|
|
IMPR CG CC3 OG1 OG2
|
|
|
|
IC CC3 CG OG2 CM 1.5001 109.42 178.80 114.93 1.4378
|
|
IC HM1 CM OG2 CG 1.1114 109.43 179.48 114.93 1.3439
|
|
IC HM2 CM OG2 CG 1.1140 110.99 60.32 114.93 1.3439
|
|
IC HM3 CM OG2 CG 1.1136 111.06 -61.13 114.93 1.3439
|
|
|
|
|
|
PRES DMGA 0.00 ! C6H9O4 cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA) >> Alpha,Gamma-Dimethyl Glu Acid CDCA Amide
|
|
|
|
ATOM CC1 CG311 0.17 ! OA1
|
|
ATOM HC1 HGA1 0.09 ! ||
|
|
ATOM CA CG2O2 0.90 ! O24 CA--OA2--CH3(M)
|
|
ATOM OA1 OG2D1 -0.63 ! || |
|
|
ATOM OA2 OG302 -0.49 ! OH Me21 C22 C24 CC1 CC3 OG1
|
|
ATOM CM CG331 -0.31 ! | \ / \ / \ / \ / \ //
|
|
ATOM HM1 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CG
|
|
ATOM HM2 HGA3 0.09 ! / \ | / \
|
|
ATOM HM3 HGA3 0.09 ! C11 C13---C17 OG2--CM3(N)
|
|
ATOM CC3 CG321 0.08 ! Me19 | | |
|
|
ATOM HC3A HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM HC3B HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM CG CG2O2 0.90 ! C2 C10 C8 C15
|
|
ATOM OG1 OG2D1 -0.63 ! | | |
|
|
ATOM OG2 OG302 -0.49 ! C3 C5 C7
|
|
ATOM CN CG331 -0.31 ! / \ / \ / \
|
|
ATOM HN1 HGA3 0.09 ! HO C4 C6 OH
|
|
ATOM HN2 HGA3 0.09
|
|
ATOM HN3 HGA3 0.09 ! Alpha,Gamma-Dimethyl Glutamic Acid CDCA Amide
|
|
|
|
BOND OA2 CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND OG2 CN
|
|
BOND CN HN1 CN HN2 CN HN3
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
DELETE IMPR CG OG2 OG1 CC3
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 OG1 OG2
|
|
|
|
IC CC1 CA OA2 CM 1.5215 109.43 -179.14 114.39 1.4397
|
|
IC HM1 CM OA2 CA 1.1119 109.81 179.92 114.39 1.3481
|
|
IC HM2 CM OA2 CA 1.1147 111.25 60.55 114.39 1.3481
|
|
IC HM3 CM OA2 CA 1.1148 111.21 -60.74 114.39 1.3481
|
|
IC CC3 CG OG2 CN 1.5036 109.18 178.54 114.99 1.4389
|
|
IC HN1 CN OG2 CG 1.1119 109.57 179.75 114.99 1.3378
|
|
IC HN2 CN OG2 CG 1.1144 111.15 60.57 114.99 1.3378
|
|
IC HN3 CN OG2 CG 1.1141 111.21 -60.90 114.99 1.3378
|
|
|
|
PRES AMGT 0.00 ! C9H15O4 cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA) >> Alpha Methyl, Gamma Tert.Butyl Glu Acid CDCA Amide
|
|
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09 ! OA1
|
|
ATOM CA CG2O2 0.90 ! ||
|
|
ATOM OA1 OG2D1 -0.63 ! O24 CA--OA2--CH3(M)
|
|
ATOM OA2 OG302 -0.49 ! || |
|
|
ATOM CM CG331 -0.31 ! OH Me21 C22 C24 CC1 CC3 OG1
|
|
ATOM HM1 HGA3 0.09 ! | \ / \ / \ / \ / \ //
|
|
ATOM HM2 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CG CB1
|
|
ATOM HM3 HGA3 0.09 ! / \ | / \ |
|
|
ATOM CC3 CG321 0.08 ! C11 C13---C17 OG2--CT--CB2
|
|
ATOM HC3A HGA2 0.09 ! Me19 | | | |
|
|
ATOM HC3B HGA2 0.09 ! C1 | C9 C14 C16 CB3
|
|
ATOM CG CG2O2 0.90 ! / \|/ \ / \ /
|
|
ATOM OG1 OG2D1 -0.63 ! C2 C10 C8 C15
|
|
ATOM OG2 OG302 -0.49 ! | | |
|
|
ATOM CT CG301 -0.04 ! C3 C5 C7
|
|
ATOM CB1 CG331 -0.27 ! / \ / \ / \
|
|
ATOM HB11 HGA3 0.09 ! HO C4 C6 OH
|
|
ATOM HB12 HGA3 0.09
|
|
ATOM HB13 HGA3 0.09 ! Alpha Methyl,Gamma Tert.Butyl Glutamic Acid CDCA Amide
|
|
ATOM CB2 CG331 -0.27
|
|
ATOM HB21 HGA3 0.09
|
|
ATOM HB22 HGA3 0.09
|
|
ATOM HB23 HGA3 0.09
|
|
ATOM CB3 CG331 -0.27
|
|
ATOM HB31 HGA3 0.09
|
|
ATOM HB32 HGA3 0.09
|
|
ATOM HB33 HGA3 0.09
|
|
|
|
BOND OA2 CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND OG2 CT
|
|
BOND CT CB1 CB1 HB11 CB1 HB12 CB1 HB13
|
|
BOND CT CB2 CB2 HB21 CB2 HB22 CB2 HB23
|
|
BOND CT CB3 CB3 HB31 CB3 HB32 CB3 HB33
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
DELETE IMPR CG OG2 OG1 CC3
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 OG1 OG2
|
|
|
|
IC CC1 CA OA2 CM 1.5216 109.43 -179.07 114.39 1.4397
|
|
IC HM1 CM OA2 CA 1.1119 109.81 179.90 114.39 1.3481
|
|
IC HM2 CM OA2 CA 1.1147 111.24 60.54 114.39 1.3481
|
|
IC HM3 CM OA2 CA 1.1147 111.21 -60.74 114.39 1.3481
|
|
IC CC3 CG OG2 CT 1.5056 108.23 179.34 121.50 1.4254
|
|
IC CB1 CT OG2 CG 1.5308 105.14 179.25 121.50 1.3210
|
|
IC CB2 CT OG2 CG 1.5354 111.04 62.01 121.50 1.3210
|
|
IC CB3 CT OG2 CG 1.5354 110.89 -63.42 121.50 1.3210
|
|
IC HB11 CB1 CT OG2 1.1097 110.37 -179.27 105.14 1.4254
|
|
IC HB12 CB1 CT OG2 1.1088 110.29 60.60 105.14 1.4254
|
|
IC HB13 CB1 CT OG2 1.1105 110.19 -59.24 105.14 1.4254
|
|
IC HB21 CB2 CT OG2 1.1098 109.96 171.88 111.04 1.4254
|
|
IC HB22 CB2 CT OG2 1.1099 110.24 52.17 111.04 1.4254
|
|
IC HB23 CB2 CT OG2 1.1092 111.27 -68.59 111.04 1.4254
|
|
IC HB31 CB3 CT OG2 1.1098 109.90 -171.74 110.89 1.4254
|
|
IC HB32 CB3 CT OG2 1.1094 111.09 68.88 110.89 1.4254
|
|
IC HB33 CB3 CT OG2 1.1092 110.31 -51.87 110.89 1.4254
|
|
|
|
|
|
|
|
PRES ATGM 0.00 ! C9H15O4 cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA) >> Gamma Methyl, Alpha Tert.Butyl Glu Acid CDCA Amide
|
|
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90 ! OA1 CB1 CB2
|
|
ATOM OA1 OG2D1 -0.63 ! || \ /
|
|
ATOM OA2 OG302 -0.49 ! O24 CA--OA2--CT--CB3
|
|
ATOM CT CG301 -0.04 ! || |
|
|
ATOM CB1 CG331 -0.27 ! OH Me21 C22 C24 CC1 CC3 OG1
|
|
ATOM HB11 HGA3 0.09 ! | \ / \ / \ / \ / \ //
|
|
ATOM HB12 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CG
|
|
ATOM HB13 HGA3 0.09 ! / \ | / \
|
|
ATOM CB2 CG331 -0.27 ! C11 C13---C17 OG2--CH3(M)
|
|
ATOM HB21 HGA3 0.09 ! Me19 | | |
|
|
ATOM HB22 HGA3 0.09 ! C1 | C9 C14 C16
|
|
ATOM HB23 HGA3 0.09 ! / \|/ \ / \ /
|
|
ATOM CB3 CG331 -0.27 ! C2 C10 C8 C15
|
|
ATOM HB31 HGA3 0.09 ! | | |
|
|
ATOM HB32 HGA3 0.09 ! C3 C5 C7
|
|
ATOM HB33 HGA3 0.09 ! / \ / \ / \
|
|
ATOM CC3 CG321 0.08 ! HO C4 C6 OH
|
|
ATOM HC3A HGA2 0.09
|
|
ATOM HC3B HGA2 0.09 ! Gamma Methyl, Alpha Tert.Butyl Glutamic Acid CDCA Amide
|
|
ATOM CG CG2O2 0.90
|
|
ATOM OG1 OG2D1 -0.63
|
|
ATOM OG2 OG302 -0.49
|
|
ATOM CM CG331 -0.31
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND OA2 CT
|
|
BOND CT CB1 CB1 HB11 CB1 HB12 CB1 HB13
|
|
BOND CT CB2 CB2 HB21 CB2 HB22 CB2 HB23
|
|
BOND CT CB3 CB3 HB31 CB3 HB32 CB3 HB33
|
|
BOND OG2 CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
DELETE IMPR CG OG2 OG1 CC3
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 OG1 OG2
|
|
|
|
IC CC1 CA OA2 CT 1.5243 108.15 -178.31 121.38 1.4251
|
|
IC CB1 CT OA2 CA 1.5313 105.10 179.75 121.38 1.3318
|
|
IC CB2 CT OA2 CA 1.5354 111.03 62.52 121.38 1.3318
|
|
IC CB3 CT OA2 CA 1.5351 111.02 -62.94 121.38 1.3318
|
|
IC HB11 CB1 CT OA2 1.1105 110.10 -179.76 105.10 1.4251
|
|
IC HB12 CB1 CT OA2 1.1099 110.43 60.50 105.10 1.4251
|
|
IC HB13 CB1 CT OA2 1.1100 110.42 -60.01 105.10 1.4251
|
|
IC HB21 CB2 CT OA2 1.1101 109.87 172.54 111.03 1.4251
|
|
IC HB22 CB2 CT OA2 1.1093 110.56 52.80 111.03 1.4251
|
|
IC HB23 CB2 CT OA2 1.1095 111.28 -68.22 111.03 1.4251
|
|
IC HB31 CB3 CT OA2 1.1101 109.93 -172.01 111.02 1.4251
|
|
IC HB32 CB3 CT OA2 1.1095 111.24 68.69 111.02 1.4251
|
|
IC HB33 CB3 CT OA2 1.1095 110.50 -52.18 111.02 1.4251
|
|
IC CC3 CG OG2 CM 1.5032 109.19 178.53 114.98 1.4389
|
|
IC HM1 CM OG2 CG 1.1119 109.57 179.56 114.98 1.3378
|
|
IC HM2 CM OG2 CG 1.1145 111.16 60.39 114.98 1.3378
|
|
IC HM3 CM OG2 CG 1.1141 111.21 -61.08 114.98 1.3378
|
|
|
|
PRES ABGA 0.00 ! C9H8O2 cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA) >> Alpha-Benzyl Glu Acid CDCA Amide
|
|
ATOM CC1 CG311 0.17 ! OA1 CD1--CE1
|
|
ATOM HC1 HGA1 0.09 ! || // \\
|
|
ATOM CA CG2O2 0.90 ! O24 CA--OA2--CB--CZ CP
|
|
ATOM OA1 OG2D1 -0.63 ! || | \ __ /
|
|
ATOM OA2 OG302 -0.49 ! OH Me21 C22 C24 CM1 CC3 CD2--CE2
|
|
ATOM CB CG321 -0.22 ! | \ / \ / \ / \ / \
|
|
ATOM HB1 HGA2 0.09 ! C12 Me18 C20 C23 NH CC2 CG--OG1(-0.5)
|
|
ATOM HB2 HGA2 0.09 ! / \ | / |
|
|
ATOM CZ CG2R61 0.00 ! C11 C13---C17 OG2(-0.5)
|
|
ATOM CD1 CG2R61 -0.115 ! Me19 | | |
|
|
ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16
|
|
ATOM CD2 CG2R61 -0.115 ! / \|/ \ / \ /
|
|
ATOM HD2 HGR61 0.115 ! C2 C10 C8 C15
|
|
ATOM CE1 CG2R61 -0.115 ! | | |
|
|
ATOM HE1 HGR61 0.115 ! C3 C5 C7
|
|
ATOM CE2 CG2R61 -0.115 ! / \ / \ / \
|
|
ATOM HE2 HGR61 0.115 ! HO C4 C6 OH
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115 ! Alpha-Benzyl Glutamic Acid CDCA Amide
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5276 110.26 -175.22 115.99 1.4474
|
|
IC HB1 CB OA2 CA 1.1152 110.81 49.30 115.99 1.3364
|
|
IC HB2 CB OA2 CA 1.1140 109.30 -69.99 115.99 1.3364
|
|
IC CZ CB OA2 CA 1.5060 114.53 168.41 115.99 1.3364
|
|
IC CD2 CZ CB OA2 1.4042 119.63 -39.76 114.53 1.4474
|
|
IC CD1 CZ CB OA2 1.4055 120.89 141.67 114.53 1.4474
|
|
IC CD1 CD2 *CZ CB 1.4055 119.47 -178.59 119.63 1.5060
|
|
IC CD2 CZ CB HB1 1.4042 119.63 82.33 105.44 1.1152
|
|
IC CD2 CZ CB HB2 1.4042 119.63 -161.94 108.22 1.1140
|
|
IC CB CZ CD1 CE1 1.5060 120.89 178.93 120.21 1.4022
|
|
IC CB CZ CD2 CE2 1.5060 119.63 -178.66 120.33 1.4001
|
|
IC CZ CD1 CE1 CP 1.4055 120.21 -0.33 119.99 1.4018
|
|
IC CD1 CE1 CP CE2 1.4022 119.99 0.00 119.98 1.4008
|
|
IC CE1 CP CE2 CD2 1.4018 119.98 0.28 120.02 1.4001
|
|
IC CE1 CZ *CD1 HD1 1.4022 120.21 179.92 119.72 1.0791
|
|
IC CE2 CZ *CD2 HD2 1.4001 120.33 -179.34 119.97 1.0825
|
|
IC CP CD1 *CE1 HE1 1.4018 119.99 -179.96 120.00 1.0797
|
|
IC CP CD2 *CE2 HE2 1.4008 120.02 -179.26 119.27 1.0807
|
|
IC CE1 CE2 *CP HP 1.4018 119.98 -179.91 119.82 1.0797
|
|
|
|
PRES GBGA 0.00 ! C9H9O2 cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA) >> Gamma-Benzyl Glu Acid CDCA Amide
|
|
ATOM CC3 CG321 0.08 ! OA1(-0.5)
|
|
ATOM HC3A HGA2 0.09 ! |
|
|
ATOM HC3B HGA2 0.09 ! O24 CA--OA2(-0.5)
|
|
ATOM CG CG2O2 0.90 ! || |
|
|
ATOM OG1 OG2D1 -0.63 ! OH Me21 C22 C24 CC1 CC3 CD1--CE1
|
|
ATOM OG2 OG302 -0.49 ! | \ / \ / \ / \ / \ // \\
|
|
ATOM CB CG321 -0.22 ! C12 Me18 C20 C23 NH CC2 CG--OG2--CB--CZ CP
|
|
ATOM HB1 HGA2 0.09 ! / \ | / || \ __ /
|
|
ATOM HB2 HGA2 0.09 ! C11 C13---C17 OG1 CD2--CE2
|
|
ATOM CZ CG2R61 0.00 ! Me19 | | |
|
|
ATOM CD1 CG2R61 -0.115 ! C1 | C9 C14 C16
|
|
ATOM HD1 HGR61 0.115 ! / \|/ \ / \ /
|
|
ATOM CD2 CG2R61 -0.115 ! C2 C10 C8 C15
|
|
ATOM HD2 HGR61 0.115 ! | | |
|
|
ATOM CE1 CG2R61 -0.115 ! C3 C5 C7
|
|
ATOM HE1 HGR61 0.115 ! / \ / \ / \
|
|
ATOM CE2 CG2R61 -0.115 ! HO C4 C6 OH
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115 ! Gamma-Benzyl Glutamic Acid CDCA Amide
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND OG2 CB
|
|
BOND CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CG OG2 OG1 CC3
|
|
IMPR CG CC3 OG1 OG2
|
|
|
|
IC CC3 CG OG2 CB 1.5019 110.25 -178.87 116.50 1.4500
|
|
IC HB1 CB OG2 CG 1.1166 111.80 -40.89 116.50 1.3367
|
|
IC HB2 CB OG2 CG 1.1126 107.85 -156.53 116.50 1.3367
|
|
IC CZ CB OG2 CG 1.5090 115.77 84.56 116.50 1.3367
|
|
IC CD2 CZ CB OG2 1.4043 120.63 -105.67 115.77 1.4500
|
|
IC CD1 CZ CB OG2 1.4036 119.72 73.22 115.77 1.4500
|
|
IC CD1 CD2 *CZ CB 1.4036 119.63 178.88 120.63 1.5090
|
|
IC CD2 CZ CB HB1 1.4043 120.63 21.27 108.88 1.1166
|
|
IC CD2 CZ CB HB2 1.4043 120.63 134.60 106.33 1.1126
|
|
IC CB CZ CD1 CE1 1.5090 119.72 -179.56 120.22 1.4014
|
|
IC CB CZ CD2 CE2 1.5090 120.63 179.55 120.19 1.4015
|
|
IC CZ CD1 CE1 CP 1.4036 120.22 0.20 119.95 1.4016
|
|
IC CD1 CE1 CP CE2 1.4014 119.95 0.28 120.04 1.4017
|
|
IC CE1 CP CE2 CD2 1.4016 120.04 -0.28 119.96 1.4015
|
|
IC CE1 CZ *CD1 HD1 1.4014 120.22 179.19 119.50 1.0802
|
|
IC CE2 CZ *CD2 HD2 1.4015 120.19 -178.97 119.56 1.0802
|
|
IC CP CD1 *CE1 HE1 1.4016 119.95 179.43 119.88 1.0801
|
|
IC CP CD2 *CE2 HE2 1.4017 119.96 -179.44 119.89 1.0800
|
|
IC CE1 CE2 *CP HP 1.4016 120.04 -179.29 120.00 1.0800
|
|
|
|
PRES DBGA 0.00 ! C18H17O4 cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA) >> Alpha,Gamma-Dibenzyl Glu Acid CDCA Amide
|
|
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09 ! OA1 CJ1--CK1
|
|
ATOM CA CG2O2 0.90 ! || // \\
|
|
ATOM OA1 OG2D1 -0.63 ! O24 CA--OA2--CH2(B)--CY CQ
|
|
ATOM OA2 OG302 -0.49 ! || | \ __ /
|
|
ATOM CB CG321 -0.22 ! OH Me21 C22 C24 CC1 CC3 CJ2--CK2 CD1--CE1
|
|
ATOM HB1 HGA2 0.09 ! | \ / \ / \ / \ / \ // \\
|
|
ATOM HB2 HGA2 0.09 ! C12 Me18 C20 C23 NH CC2 CG--OG2--CH2(N)--CZ CP
|
|
ATOM CY CG2R61 0.00 ! / \ | / || \ __ /
|
|
ATOM CJ1 CG2R61 -0.115 ! C11 C13---C17 OG1 CD2--CE2
|
|
ATOM HJ1 HGR61 0.115 ! Me19 | | |
|
|
ATOM CJ2 CG2R61 -0.115 ! C1 | C9 C14 C16
|
|
ATOM HJ2 HGR61 0.115 ! / \|/ \ / \ /
|
|
ATOM CK1 CG2R61 -0.115 ! C2 C10 C8 C15
|
|
ATOM HK1 HGR61 0.115 ! | | |
|
|
ATOM CK2 CG2R61 -0.115 ! C3 C5 C7
|
|
ATOM HK2 HGR61 0.115 ! / \ / \ / \
|
|
ATOM CQ CG2R61 -0.115 ! HO C4 C6 OH
|
|
ATOM HQ HGR61 0.115
|
|
ATOM CC3 CG321 0.08 ! Alpha,Gamma-Dibenzyl Glutamic Acid CDCA Amide
|
|
ATOM HC3A HGA2 0.09
|
|
ATOM HC3B HGA2 0.09
|
|
ATOM CG CG2O2 0.90
|
|
ATOM OG1 OG2D1 -0.63
|
|
ATOM OG2 OG302 -0.49
|
|
ATOM CN CG321 -0.22
|
|
ATOM HN1 HGA2 0.09
|
|
ATOM HN2 HGA2 0.09
|
|
ATOM CZ CG2R61 0.00
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND OG2 CN
|
|
BOND CN HN1 CN HN2 CN CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
DELETE IMPR CG OG2 OG1 CC3
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 OG1 OG2
|
|
|
|
IC CC1 CA OA2 CB 1.5206 108.90 105.00 116.86 1.4507
|
|
IC HB1 CB OA2 CA 1.1132 108.27 147.25 116.86 1.3434
|
|
IC HB2 CB OA2 CA 1.1177 112.85 31.14 116.86 1.3434
|
|
IC CY CB OA2 CA 1.5069 114.70 -93.16 116.86 1.3434
|
|
IC CJ2 CY CB OA2 1.4050 120.48 -91.04 114.70 1.4507
|
|
IC CJ1 CY CB OA2 1.4039 119.88 87.42 114.70 1.4507
|
|
IC CJ1 CJ2 *CY CB 1.4039 119.62 178.47 120.48 1.5069
|
|
IC CJ2 CY CB HB1 1.4050 120.48 29.17 107.16 1.1132
|
|
IC CJ2 CY CB HB2 1.4050 120.48 142.14 108.03 1.1177
|
|
IC CB CY CJ1 CK1 1.5069 119.88 -178.91 120.21 1.4011
|
|
IC CB CY CJ2 CK2 1.5069 120.48 178.97 120.16 1.4016
|
|
IC CY CJ1 CK1 CQ 1.4039 120.21 0.12 119.97 1.4012
|
|
IC CJ1 CK1 CQ CK2 1.4011 119.97 0.13 120.06 1.4013
|
|
IC CK1 CQ CK2 CJ2 1.4012 120.06 -0.07 119.97 1.4016
|
|
IC CK1 CY *CJ1 HJ1 1.4011 120.21 179.67 119.77 1.0809
|
|
IC CK2 CY *CJ2 HJ2 1.4016 120.16 179.94 119.94 1.0795
|
|
IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.94 119.95 1.0807
|
|
IC CQ CJ2 *CK2 HK2 1.4013 119.97 179.97 120.09 1.0805
|
|
IC CK1 CK2 *CQ HQ 1.4012 120.06 -179.96 120.02 1.0806
|
|
IC CC3 CG OG2 CN 1.5035 108.85 -165.00 116.75 1.4498
|
|
IC HN1 CN OG2 CG 1.1127 108.18 -45.00 116.75 1.3348
|
|
IC HN2 CN OG2 CG 1.1172 112.24 75.00 116.75 1.3348
|
|
IC CZ CN OG2 CG 1.5070 115.12 -165.00 116.75 1.3348
|
|
IC CD2 CZ CN OG2 1.4041 120.43 180.00 115.12 1.4498
|
|
IC CD1 CZ CN OG2 1.4041 119.89 0.00 115.12 1.4498
|
|
IC CD1 CD2 *CZ CN 1.4041 119.66 178.41 120.43 1.5070
|
|
IC CD2 CZ CN HB1 1.4041 120.43 -88.94 130.32 7.6318
|
|
IC CD2 CZ CN HB2 1.4041 120.43 -83.96 118.87 8.2110
|
|
IC CN CZ CD1 CE1 1.5070 119.89 -179.11 120.18 1.4013
|
|
IC CN CZ CD2 CE2 1.5070 120.43 179.10 120.17 1.4013
|
|
IC CZ CD1 CE1 CP 1.4041 120.18 0.23 119.96 1.4014
|
|
IC CD1 CE1 CP CE2 1.4013 119.96 0.23 120.06 1.4014
|
|
IC CE1 CP CE2 CD2 1.4014 120.06 -0.23 119.97 1.4013
|
|
IC CE1 CZ *CD1 HD1 1.4013 120.18 179.46 119.82 1.0792
|
|
IC CE2 CZ *CD2 HD2 1.4013 120.17 -179.25 119.77 1.0805
|
|
IC CP CD1 *CE1 HE1 1.4014 119.96 179.64 120.04 1.0805
|
|
IC CP CD2 *CE2 HE2 1.4014 119.97 -179.65 119.97 1.0805
|
|
IC CE1 CE2 *CP HP 1.4014 120.06 -179.54 119.96 1.0805
|
|
|
|
PRES AL 1.00 ! C3H9N cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA) >> Alpha Lysine CDCA Amide
|
|
|
|
! OA1(-0.5)
|
|
! |
|
|
! O24 CA--OA2(-0.5)
|
|
DELETE ATOM CG ! || |
|
|
DELETE ATOM OG1 ! OH Me21 C22 C24 CC1 CC3 CC5
|
|
DELETE ATOM OG2 ! | \ / \ / \ / \ / \ / \
|
|
ATOM CC3 CG321 -0.18 ! C12 Me18 C20 C23 NH CC2 CC4 NH3(+1)
|
|
ATOM HC3A HGA2 0.09 ! / \ | /
|
|
ATOM HC3B HGA2 0.09 ! C11 C13---C17
|
|
ATOM CC4 CG321 -0.18 ! Me19 | | |
|
|
ATOM HC4A HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM HC4B HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM CC5 CG324 0.13 ! C2 C10 C8 C15
|
|
ATOM HC5A HGA2 0.09 ! | | |
|
|
ATOM HC5B HGA2 0.09 ! C3 C5 C7
|
|
ATOM NL NG3P3 -0.30 ! / \ / \ / \
|
|
ATOM HL1 HGP2 0.33 ! HO C4 C6 OH
|
|
ATOM HL2 HGP2 0.33
|
|
ATOM HL3 HGP2 0.33 ! Alpha Lysine CDCA Amide
|
|
|
|
BOND CC3 CC4 CC4 HC4A CC4 HC4B
|
|
BOND CC4 CC5 CC5 HC5A CC5 HC5B
|
|
BOND CC5 NL NL HL1 NL HL2 NL HL3
|
|
|
|
IC CC1 CC2 CC3 CC4 1.5561 114.54 179.98 116.18 1.5479
|
|
IC CC2 CC3 CC4 CC5 1.5463 116.18 -57.56 115.63 1.5430
|
|
IC CC5 CC3 *CC4 HC4A 1.5430 115.63 -123.18 108.29 1.1129
|
|
IC HC4A CC3 *CC4 HC4B 1.1129 108.29 -115.77 107.94 1.1143
|
|
IC CC3 CC4 CC5 NL 1.5479 115.63 -52.00 111.91 1.4822
|
|
IC NL CC4 *CC5 HC5A 1.4822 111.91 119.56 110.77 1.1051
|
|
IC NL CC4 *CC5 HC5B 1.4822 111.91 -121.02 110.60 1.1019
|
|
IC HL1 NL CC5 CC4 1.0369 112.46 -11.49 111.91 1.5430
|
|
IC HL2 NL CC5 CC4 1.0708 105.60 100.09 111.91 1.5430
|
|
IC HL3 NL CC5 CC4 1.0308 115.27 -141.75 111.91 1.5430
|
|
|
|
PRES ALME 1.00 ! C6H13NO2 cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA) >> Alpha Lysine Methyl Ester CDCA Amide
|
|
|
|
DELETE ATOM CG
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09 ! OA1
|
|
ATOM CA CG2O2 0.90 ! ||
|
|
ATOM OA1 OG2D1 -0.63 ! O24 CA--OA2--CH3(M)
|
|
ATOM OA2 OG302 -0.49 ! || |
|
|
ATOM CM CG331 -0.31 ! OH Me21 C22 C24 CC1 CC3 CC5
|
|
ATOM HM1 HGA3 0.09 ! | \ / \ / \ / \ / \ / \
|
|
ATOM HM2 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CC4 NH3(+1)
|
|
ATOM HM3 HGA3 0.09 ! / \ | /
|
|
ATOM CC3 CG321 -0.18 ! C11 C13---C17
|
|
ATOM HC3A HGA2 0.09 ! Me19 | | |
|
|
ATOM HC3B HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM CC4 CG321 -0.18 ! / \|/ \ / \ /
|
|
ATOM HC4A HGA2 0.09 ! C2 C10 C8 C15
|
|
ATOM HC4B HGA2 0.09 ! | | |
|
|
ATOM CC5 CG324 0.13 ! C3 C5 C7
|
|
ATOM HC5A HGA2 0.09 ! / \ / \ / \
|
|
ATOM HC5B HGA2 0.09 ! HO C4 C6 OH
|
|
ATOM NL NG3P3 -0.30
|
|
ATOM HL1 HGP2 0.33 ! Alpha Lysine Methyl Ester CDCA Amide
|
|
ATOM HL2 HGP2 0.33
|
|
ATOM HL3 HGP2 0.33
|
|
|
|
BOND OA2 CM CM HM1 CM HM2 CM HM3
|
|
BOND CC3 CC4 CC4 HC4A CC4 HC4B
|
|
BOND CC4 CC5 CC5 HC5A CC5 HC5B
|
|
BOND CC5 NL NL HL1 NL HL2 NL HL3
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CM 1.5257 109.81 -179.93 115.57 1.4395
|
|
IC HM1 CM OA2 CA 1.1130 109.51 -178.65 115.57 1.3318
|
|
IC HM2 CM OA2 CA 1.1137 111.53 62.15 115.57 1.3318
|
|
IC HM3 CM OA2 CA 1.1147 111.32 -60.00 115.57 1.3318
|
|
IC CC1 CC2 CC3 CC4 1.5577 114.43 -162.39 114.31 1.5433
|
|
IC CC2 CC3 CC4 CC5 1.5429 114.31 -58.57 113.71 1.5434
|
|
IC CC5 CC3 *CC4 HC4A 1.5434 113.71 -122.33 108.53 1.1138
|
|
IC HC4A CC3 *CC4 HC4B 1.1138 108.53 -116.24 108.97 1.1147
|
|
IC CC3 CC4 CC5 NL 1.5433 113.71 -46.10 111.29 1.4903
|
|
IC NL CC4 *CC5 HC5A 1.4903 111.29 119.98 110.79 1.1033
|
|
IC NL CC4 *CC5 HC5B 1.4903 111.29 -120.90 110.69 1.1030
|
|
IC HL1 NL CC5 CC4 1.0382 110.29 -57.73 111.29 1.5434
|
|
IC HL2 NL CC5 CC4 1.0532 109.68 61.17 111.29 1.5434
|
|
IC HL3 NL CC5 CC4 1.0388 111.18 -179.42 111.29 1.5434
|
|
|
|
|
|
!end bile acids, chayan, dec2006
|
|
|
|
!Bile acids and related compounds, chayan, may2007
|
|
RESI BAB1 -1.00 ! C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
|
|
GROUP
|
|
ATOM C3 CG311 0.14 ! OG
|
|
ATOM O3 OG311 -0.65 ! ||
|
|
ATOM H3' HGP1 0.42 ! CG--NT--HT2
|
|
ATOM H3 HGA1 0.09 ! / HT1
|
|
GROUP ! CC3
|
|
ATOM C4 CG321 -0.18 ! \
|
|
ATOM H4A HGA2 0.09 ! O24 CC2
|
|
ATOM H4B HGA2 0.09 ! || /
|
|
GROUP ! H Me21 C22 C24 CC1
|
|
ATOM C5 CG311 -0.09 ! | \ / \ / \ / \
|
|
ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5)
|
|
GROUP ! / \ | / |
|
|
ATOM C6 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5)
|
|
ATOM H6A HGA2 0.09 ! Me19 | | |
|
|
ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM C7 CG311 0.14 ! C2 C10 C8 C15
|
|
ATOM O7 OG311 -0.65 ! | | |
|
|
ATOM H7' HGP1 0.42 ! C3 C5 C7
|
|
ATOM H7 HGA1 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM C8 CG311 -0.09
|
|
ATOM H8 HGA1 0.09 ! BAB1
|
|
GROUP
|
|
ATOM C14 CG3RC1 -0.09
|
|
ATOM H14 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG3C52 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
GROUP
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00
|
|
GROUP
|
|
ATOM C18 CG331 -0.27 !methyl at c13
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C12 CG321 -0.18
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09
|
|
ATOM H11B HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG311 -0.09
|
|
ATOM H9 HGA1 0.09
|
|
GROUP
|
|
ATOM C10 CG301 0.00
|
|
GROUP
|
|
ATOM C19 CG331 -0.27 !methyl at c10
|
|
ATOM H19A HGA3 0.09
|
|
ATOM H19B HGA3 0.09
|
|
ATOM H19C HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H2A HGA2 0.09
|
|
ATOM H2B HGA2 0.09
|
|
GROUP
|
|
ATOM C20 CG311 -0.09
|
|
ATOM H20 HGA1 0.09
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H21A HGA3 0.09
|
|
ATOM H21B HGA3 0.09
|
|
ATOM H21C HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG321 -0.18
|
|
ATOM H22A HGA2 0.09
|
|
ATOM H22B HGA2 0.09
|
|
GROUP
|
|
ATOM C23 CG321 -0.18
|
|
ATOM H23A HGA2 0.09
|
|
ATOM H23B HGA2 0.09
|
|
GROUP
|
|
ATOM C24 CG2O1 0.51
|
|
ATOM O24 OG2D1 -0.51
|
|
ATOM N NG2S1 -0.47
|
|
ATOM HN HGP1 0.47
|
|
GROUP
|
|
ATOM CC1 CG311 -0.19
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O3 0.62
|
|
ATOM OA1 OG2D2 -0.76
|
|
ATOM OA2 OG2D2 -0.76
|
|
GROUP
|
|
ATOM CC2 CG321 -0.18
|
|
ATOM HC2A HGA2 0.09
|
|
ATOM HC2B HGA2 0.09
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18
|
|
ATOM HC3A HGA2 0.09
|
|
ATOM HC3B HGA2 0.09
|
|
GROUP
|
|
ATOM CG CG2O1 0.55
|
|
ATOM OG OG2D1 -0.55
|
|
ATOM NT NG2S2 -0.62
|
|
ATOM HT1 HGP1 0.32
|
|
ATOM HT2 HGP1 0.30
|
|
|
|
BOND C3 O3 C3 H3 O3 H3'
|
|
BOND C3 C4 C4 H4A C4 H4B
|
|
BOND C4 C5 C5 H5
|
|
BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C
|
|
BOND C10 C1 C1 H1A C1 H1B
|
|
BOND C1 C2 C2 H2A C2 H2B
|
|
BOND C2 C3
|
|
BOND C5 C6 C6 H6A C6 H6B
|
|
BOND C6 C7 C7 H7 C7 O7 O7 H7'
|
|
BOND C7 C8 C8 H8
|
|
BOND C8 C9 C9 H9
|
|
BOND C9 C10
|
|
BOND C8 C14 C14 H14
|
|
BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C13 C12 C12 H12A C12 H12B
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13
|
|
BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B
|
|
BOND C22 C23 C23 H23A C23 H23B
|
|
BOND C23 C24 C24 O24
|
|
BOND C24 N N HN
|
|
BOND N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2
|
|
BOND CC2 HC2A CC2 HC2B CC2 CC3
|
|
BOND CC3 HC3A CC3 HC3B CC3 CG
|
|
BOND CG OG CG NT NT HT1 NT HT2
|
|
IMPR C24 C23 N O24
|
|
IMPR CA OA2 OA1 CC1
|
|
IMPR CG CC3 NT OG
|
|
|
|
! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL)
|
|
!ICs based on arbitrary CHARMM optimized structure
|
|
IC C1 C2 C3 C4 1.5325 111.68 -49.45 111.84 1.5383
|
|
IC C2 C3 C4 C5 1.5339 111.84 43.93 115.68 1.5598
|
|
IC C3 C4 C5 C6 1.5383 115.68 -175.10 109.02 1.5521
|
|
IC C4 C5 C6 C7 1.5598 109.02 85.47 114.98 1.5441
|
|
IC C5 C6 C7 C8 1.5521 114.98 39.04 113.05 1.5290
|
|
IC C7 C8 C9 C10 1.5290 114.08 58.26 109.48 1.5439
|
|
IC C8 C9 C10 C1 1.5323 109.48 179.67 111.99 1.5563
|
|
IC C9 C10 C1 C2 1.5439 111.99 63.33 113.83 1.5325
|
|
IC O3 C3 C4 C5 1.4163 109.09 162.18 115.68 1.5598
|
|
IC C4 C2 *C3 O3 1.5383 111.84 -119.44 107.07 1.4163
|
|
IC C4 C2 *C3 H3 1.5383 111.84 121.33 109.38 1.1144
|
|
IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562
|
|
IC C2 C3 O3 H3' 1.5339 107.07 70.05 104.87 0.9608
|
|
IC C5 C3 *C4 H4A 1.5598 115.68 122.75 108.69 1.1111
|
|
IC H4A C3 *C4 H4B 1.1111 108.69 115.73 108.82 1.1113
|
|
IC C10 C4 *C5 H5 1.5279 114.70 116.72 105.03 1.1175
|
|
IC C7 C5 *C6 H6A 1.5441 114.98 -124.16 109.39 1.1113
|
|
IC H6A C5 *C6 H6B 1.1113 109.39 -115.80 108.33 1.1112
|
|
IC C2 C10 *C1 H1A 1.5325 113.83 119.39 107.74 1.1137
|
|
IC C2 C10 *C1 H1B 1.5325 113.83 -124.36 110.18 1.1091
|
|
IC C1 C3 *C2 H2A 1.5325 111.68 122.11 110.21 1.1113
|
|
IC H2A C3 *C2 H2B 1.1113 110.21 117.20 108.66 1.1128
|
|
IC C6 C7 C8 C14 1.5441 113.05 -166.95 108.56 1.5542
|
|
IC C14 C7 *C8 C9 1.5542 108.56 119.93 114.08 1.5323
|
|
IC C7 C8 C14 C13 1.5290 108.56 -174.20 113.13 1.5425
|
|
IC C13 C8 *C14 C15 1.5425 113.13 118.56 116.30 1.5285
|
|
IC C8 C14 C15 C16 1.5542 116.30 -154.74 103.56 1.5435
|
|
IC C14 C15 C16 C17 1.5285 103.56 -2.52 106.91 1.5533
|
|
IC C17 C14 *C13 C12 1.5731 98.18 119.81 107.46 1.5340
|
|
IC C14 C13 C12 C11 1.5425 107.46 55.26 111.18 1.5432
|
|
IC C8 C6 *C7 O7 1.5290 113.05 -126.94 107.98 1.4218
|
|
IC O7 C6 *C7 H7 1.4218 107.98 -113.62 107.19 1.1164
|
|
IC C6 C7 O7 H7' 1.5441 107.98 177.77 105.26 0.9614
|
|
IC C9 C7 *C8 H8 1.5323 114.08 122.47 107.18 1.1067
|
|
IC C10 C8 *C9 H9 1.5439 109.48 -117.10 106.56 1.1138
|
|
IC C9 C12 *C11 H11A 1.5547 114.18 122.66 108.77 1.1090
|
|
IC H11A C12 *C11 H11B 1.1090 108.77 115.79 107.30 1.1111
|
|
IC C14 C13 C12 H12A 1.5425 107.46 175.99 111.88 1.1059
|
|
IC H12A C13 *C12 H12B 1.1059 111.88 119.47 108.82 1.1125
|
|
IC C13 C8 *C14 H14 1.5425 113.13 -118.30 108.46 1.1150
|
|
IC C16 C14 *C15 H15A 1.5435 103.56 119.15 111.17 1.1002
|
|
IC H15A C14 *C15 H15B 1.1002 111.17 119.82 112.08 1.0988
|
|
IC C17 C15 *C16 H16A 1.5533 106.91 121.49 110.78 1.0992
|
|
IC H16A C15 *C16 H16B 1.0992 110.78 117.20 110.97 1.0999
|
|
IC C13 C16 *C17 H17 1.5731 98.41 -112.89 110.39 1.1009
|
|
IC C12 C14 *C13 C18 1.5340 107.46 121.97 114.21 1.5526
|
|
IC C14 C13 C18 H18A 1.5425 114.21 116.84 111.38 1.1064
|
|
IC H18A C13 *C18 H18B 1.1064 111.38 119.04 110.59 1.1085
|
|
IC H18A C13 *C18 H18C 1.1064 111.38 -120.17 111.91 1.1058
|
|
IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562
|
|
IC C5 C10 C19 H19A 1.5279 109.53 5.08 111.17 1.1079
|
|
IC H19A C10 *C19 H19B 1.1079 111.17 121.06 112.01 1.1061
|
|
IC H19A C10 *C19 H19C 1.1079 111.17 -119.50 110.64 1.1093
|
|
IC C13 C16 *C17 C20 1.5731 98.41 127.01 111.83 1.5649
|
|
IC C16 C17 C20 C22 1.5533 111.83 71.96 108.75 1.5519
|
|
IC C22 C17 *C20 C21 1.5519 108.75 122.38 112.90 1.5396
|
|
IC C21 C17 *C20 H20 1.5396 112.90 120.78 108.89 1.1119
|
|
IC C17 C20 C21 H21A 1.5649 112.90 71.88 110.45 1.1079
|
|
IC H21A C20 *C21 H21B 1.1079 110.45 -121.55 110.43 1.1103
|
|
IC H21A C20 *C21 H21C 1.1079 110.45 118.45 110.89 1.1089
|
|
IC C17 C20 C22 C23 1.5649 108.75 -163.10 113.67 1.5524
|
|
IC C23 C20 *C22 H22A 1.5524 113.67 119.92 108.15 1.1127
|
|
IC H22A C20 *C22 H22B 1.1127 108.15 116.44 108.31 1.1133
|
|
IC C20 C22 C23 C24 1.5519 113.67 176.63 114.01 1.5029
|
|
IC C24 C22 *C23 H23A 1.5029 114.01 120.77 110.50 1.1097
|
|
IC H23A C22 *C23 H23B 1.1097 110.50 118.82 109.42 1.1112
|
|
IC C22 C23 C24 N 1.5524 114.01 0.05 116.58 1.3364
|
|
IC N C23 *C24 O24 1.3364 116.58 -179.90 119.94 1.2265
|
|
IC C23 C24 N CC1 1.5029 116.58 178.79 130.40 1.4446
|
|
IC CC1 C24 *N HN 1.4446 130.40 -174.70 123.77 1.0138
|
|
IC C24 N CC1 CA 1.3364 130.40 -170.40 102.83 1.5482
|
|
IC CA N *CC1 HC1 1.5482 102.83 114.75 109.50 1.1102
|
|
IC HC1 N *CC1 CC2 1.1102 109.50 123.68 113.47 1.5536
|
|
IC N CC1 CA OA1 1.4446 102.83 178.79 119.90 1.2534
|
|
IC OA1 CC1 *CA OA2 1.2534 119.90 177.56 115.53 1.2691
|
|
IC N CC1 CC2 CC3 1.4446 113.47 60.10 115.05 1.5552
|
|
IC CC3 CC1 *CC2 HC2A 1.5552 115.05 126.07 109.17 1.1118
|
|
IC HC2A CC1 *CC2 HC2B 1.1118 109.17 114.51 106.60 1.1142
|
|
IC CC1 CC2 CC3 CG 1.5536 115.05 107.73 115.32 1.5034
|
|
IC CG CC2 *CC3 HC3A 1.5034 115.32 119.05 108.25 1.1125
|
|
IC HC3A CC2 *CC3 HC3B 1.1125 108.25 117.32 110.47 1.1095
|
|
IC CC2 CC3 CG NT 1.5552 115.32 -46.42 118.71 1.3503
|
|
IC NT CC3 *CG OG 1.3503 118.71 -179.05 119.96 1.2327
|
|
IC CC3 CG NT HT2 1.5034 118.71 -177.78 118.60 0.9905
|
|
IC HT2 CG *NT HT1 0.9905 118.60 177.52 119.35 1.0169
|
|
|
|
PRES G4MP 1.00 ! C7H14N2O (01OH03), cacha
|
|
! This compund has 4-methylamine piperidine at gamma-position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51 ! OG CG2--CG3 HG41
|
|
ATOM OG OG2D1 -0.51 ! || / \ /
|
|
ATOM NT NG2S1 -0.47 ! CG---NT--CGT--CG1 NG4 (+)
|
|
ATOM HT1 HGP1 0.47 ! / HT1 \ / \
|
|
GROUP ! CC3 CG6--CG5 HG42
|
|
ATOM CGT CG321 -0.18 ! \
|
|
ATOM HGT1 HGA2 0.09 ! O24 CC2
|
|
ATOM HGT2 HGA2 0.09 ! || /
|
|
GROUP ! H Me21 C22 C24 CC1
|
|
ATOM CG1 CG311 -0.09 ! | \ / \ / \ / \
|
|
ATOM HG1 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5)
|
|
GROUP ! / \ | / |
|
|
ATOM CG2 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5)
|
|
ATOM HG21 HGA2 0.09 ! Me19 | | |
|
|
ATOM HG22 HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CG3 CG324 0.20 ! C2 C10 C8 C15
|
|
ATOM HG31 HGA2 0.09 ! | | |
|
|
ATOM HG32 HGA2 0.09 ! C3 C5 C7
|
|
ATOM NG4 NG3P2 -0.40 ! / \ / \ / \
|
|
ATOM HG41 HGP2 0.32 ! HO C4 C6 OH
|
|
ATOM HG42 HGP2 0.32
|
|
ATOM CG5 CG324 0.20 ! G4MP (01OH03)
|
|
ATOM HG51 HGA2 0.09
|
|
ATOM HG52 HGA2 0.09
|
|
GROUP
|
|
ATOM CG6 CG321 -0.18
|
|
ATOM HG61 HGA2 0.09
|
|
ATOM HG62 HGA2 0.09
|
|
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 NG4
|
|
BOND NG4 HG41 NG4 HG42 NG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
|
|
IC OG CG NT CGT 1.2271 121.41 13.20 121.99 1.4538
|
|
IC CG NT CGT HGT1 1.3456 121.99 88.64 107.55 1.1142
|
|
IC HGT1 NT *CGT HGT2 1.1142 107.55 -116.19 111.07 1.1174
|
|
IC HGT1 NT *CGT CG1 1.1142 107.55 121.44 115.04 1.5450
|
|
IC NT CGT CG1 HG1 1.4538 115.04 77.21 107.27 1.1164
|
|
IC HG1 CGT *CG1 CG2 1.1164 107.27 -117.50 111.92 1.5436
|
|
IC HG1 CGT *CG1 CG6 1.1164 107.27 118.24 109.86 1.5466
|
|
IC CGT CG1 CG2 CG3 1.5450 111.92 -173.65 113.31 1.5201
|
|
IC CG3 CG1 *CG2 HG21 1.5201 113.31 123.02 108.94 1.1140
|
|
IC CG3 CG1 *CG2 HG22 1.5201 113.31 -119.66 109.16 1.1145
|
|
IC CG1 CG2 CG3 NG4 1.5436 113.31 55.01 108.23 1.5017
|
|
IC NG4 CG2 *CG3 HG31 1.5017 108.23 116.95 112.61 1.1038
|
|
IC NG4 CG2 *CG3 HG32 1.5017 108.23 -117.23 113.22 1.1028
|
|
IC CG2 CG3 NG4 CG5 1.5201 108.23 -61.48 112.36 1.5048
|
|
IC CG5 CG3 *NG4 HG41 1.5048 112.36 118.67 107.00 1.0106
|
|
IC CG5 CG3 *NG4 HG42 1.5048 112.36 -125.21 110.67 1.0050
|
|
IC CG3 NG4 CG5 CG6 1.5017 112.36 62.10 109.26 1.5264
|
|
IC CG6 NG4 *CG5 HG51 1.5264 109.26 121.78 105.74 1.1029
|
|
IC CG6 NG4 *CG5 HG52 1.5264 109.26 -121.65 105.59 1.1034
|
|
IC CG5 CG1 *CG6 HG61 1.5264 111.91 -121.76 108.69 1.1133
|
|
IC CG5 CG1 *CG6 HG62 1.5264 111.91 121.65 108.91 1.1129
|
|
|
|
|
|
PRES G4MPAB 1.00 ! C16H22N2O3 (010203D), cacha
|
|
! This compound has 4-methylamine piperidine at gamma position
|
|
! and benzyl at alpha position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51 ! OG CG2--CG3 HG41
|
|
ATOM NT NG2S1 -0.47 ! || / \ /
|
|
ATOM HT1 HGP1 0.47 ! CG---NT--CGT--CG1 NG4 (+)
|
|
GROUP ! / HT1 \ / \
|
|
ATOM CGT CG321 -0.18 ! CC3 CG6--CG5 HG42
|
|
ATOM HGT1 HGA2 0.09 ! \
|
|
ATOM HGT2 HGA2 0.09 ! O24 CC2
|
|
GROUP ! || /
|
|
ATOM CG1 CG311 -0.09 ! H Me21 C22 C24 CC1 CD1--CE1
|
|
ATOM HG1 HGA1 0.09 ! | \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CA--OA2--CB--CZ CP
|
|
ATOM CG2 CG321 -0.18 ! / \ | / || \ __ /
|
|
ATOM HG21 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2
|
|
ATOM HG22 HGA2 0.09 ! Me19 | | |
|
|
GROUP ! C1 | C9 C14 C16
|
|
ATOM CG3 CG324 0.20 ! / \|/ \ / \ /
|
|
ATOM HG31 HGA2 0.09 ! C2 C10 C8 C15
|
|
ATOM HG32 HGA2 0.09 ! | | |
|
|
ATOM NG4 NG3P2 -0.40 ! C3 C5 C7
|
|
ATOM HG41 HGP2 0.32 ! / \ / \ / \
|
|
ATOM HG42 HGP2 0.32 ! HO C4 C6 OH
|
|
ATOM CG5 CG324 0.20
|
|
ATOM HG51 HGA2 0.09 ! G4MPAB (010203D)
|
|
ATOM HG52 HGA2 0.09
|
|
GROUP
|
|
ATOM CG6 CG321 -0.18
|
|
ATOM HG61 HGA2 0.09
|
|
ATOM HG62 HGA2 0.09
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.00
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 NG4
|
|
BOND NG4 HG41 NG4 HG42 NG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
BOND OA2 CB CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5235 109.54 -176.41 116.53 1.4472
|
|
IC CA OA2 CB HB1 1.3360 116.53 -64.48 110.30 1.1156
|
|
IC CA OA2 CB CZ 1.3360 116.53 176.13 113.68 1.5063
|
|
IC CA OA2 CB HB2 1.3360 116.53 54.52 110.72 1.1160
|
|
IC OA2 CB CZ CD2 1.4472 113.68 -117.39 121.22 1.4060
|
|
IC OA2 CB CZ CD1 1.4472 113.68 62.45 119.30 1.4048
|
|
IC CD1 CD2 *CZ CB 1.4048 119.48 179.84 121.22 1.5063
|
|
IC CD2 CZ CB HB1 1.4060 121.22 121.02 106.39 1.1156
|
|
IC CD2 CZ CB HB2 1.4060 121.22 5.79 107.87 1.1160
|
|
IC CB CZ CD1 CE1 1.5063 119.30 179.52 120.29 1.4015
|
|
IC CB CZ CD2 CE2 1.5063 121.22 -179.50 120.19 1.4018
|
|
IC CZ CD1 CE1 CP 1.4048 120.29 0.00 119.94 1.4007
|
|
IC CD1 CE1 CP CE2 1.4015 119.94 0.62 120.09 1.4005
|
|
IC CE1 CP CE2 CD2 1.4007 120.09 -0.61 120.00 1.4018
|
|
IC CE1 CZ *CD1 HD1 1.4015 120.29 -179.48 119.81 1.0800
|
|
IC CE2 CZ *CD2 HD2 1.4018 120.19 179.40 120.20 1.0796
|
|
IC CP CD1 *CE1 HE1 1.4007 119.94 -179.57 120.13 1.0809
|
|
IC CP CD2 *CE2 HE2 1.4005 120.00 179.35 120.25 1.0815
|
|
IC CE1 CE2 *CP HP 1.4007 120.09 -179.52 119.77 1.0816
|
|
IC OG CG NT CGT 1.2237 121.80 2.70 123.40 1.4463
|
|
IC CG NT CGT HGT1 1.3437 123.40 165.76 109.15 1.1140
|
|
IC HGT1 NT *CGT HGT2 1.1140 109.15 -116.48 109.48 1.1169
|
|
IC HGT1 NT *CGT CG1 1.1140 109.15 121.76 113.44 1.5425
|
|
IC NT CGT CG1 HG1 1.4463 113.44 57.56 106.98 1.1180
|
|
IC HG1 CGT *CG1 CG2 1.1180 106.98 -118.28 112.49 1.5449
|
|
IC HG1 CGT *CG1 CG6 1.1180 106.98 116.87 111.08 1.5446
|
|
IC CGT CG1 CG2 CG3 1.5425 112.49 179.28 110.63 1.5296
|
|
IC CG3 CG1 *CG2 HG21 1.5296 110.63 122.32 109.32 1.1119
|
|
IC CG3 CG1 *CG2 HG22 1.5296 110.63 -120.00 109.52 1.1129
|
|
IC CG1 CG2 CG3 NG4 1.5449 110.63 55.35 110.03 1.5090
|
|
IC NG4 CG2 *CG3 HG31 1.5090 110.03 117.95 113.07 1.1028
|
|
IC NG4 CG2 *CG3 HG32 1.5090 110.03 -117.03 112.44 1.1041
|
|
IC CG2 CG3 NG4 CG5 1.5296 110.03 -57.44 113.44 1.5087
|
|
IC CG5 CG3 *NG4 HG41 1.5087 113.44 120.02 108.22 1.0087
|
|
IC CG5 CG3 *NG4 HG42 1.5087 113.44 -123.98 110.17 1.0071
|
|
IC CG3 NG4 CG5 CG6 1.5090 113.44 57.59 109.66 1.5282
|
|
IC CG6 NG4 *CG5 HG51 1.5282 109.66 122.28 105.76 1.1029
|
|
IC CG6 NG4 *CG5 HG52 1.5282 109.66 -121.41 105.40 1.1040
|
|
IC CG5 CG1 *CG6 HG61 1.5282 110.78 -122.43 109.37 1.1120
|
|
IC CG5 CG1 *CG6 HG62 1.5282 110.78 120.30 108.99 1.1138
|
|
|
|
PRES G4P 1.00 ! C6H12N2O (01OH02), cacha
|
|
! This compound has 4-amine piperidine at gamma position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51 ! OG CG2--CG3 HG41
|
|
ATOM OG OG2D1 -0.51 ! || / \ /
|
|
ATOM NT NG2S1 -0.47 ! CG--NT--CG1 NG4
|
|
ATOM HT1 HGP1 0.47 ! / HT1 \ / \
|
|
GROUP ! CC3 CG6--CG5 HG42
|
|
ATOM CG1 CG311 -0.09 ! \
|
|
ATOM HG1 HGA1 0.09 ! O24 CC2
|
|
GROUP ! || /
|
|
ATOM CG2 CG321 -0.18 ! H Me21 C22 C24 CC1
|
|
ATOM HG21 HGA2 0.09 ! | \ / \ / \ / \
|
|
ATOM HG22 HGA2 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5)
|
|
GROUP ! / \ | / |
|
|
ATOM CG3 CG324 0.20 ! C11 C13---C17 OA2 (-0.5)
|
|
ATOM HG31 HGA2 0.09 ! Me19 | | |
|
|
ATOM HG32 HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM NG4 NG3P2 -0.40 ! / \|/ \ / \ /
|
|
ATOM HG41 HGP2 0.32 ! C2 C10 C8 C15
|
|
ATOM HG42 HGP2 0.32 ! | | |
|
|
ATOM CG5 CG324 0.20 ! C3 C5 C7
|
|
ATOM HG51 HGA2 0.09 ! / \ / \ / \
|
|
ATOM HG52 HGA2 0.09 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM CG6 CG321 -0.18 ! G4P (01OH02)
|
|
ATOM HG61 HGA2 0.09
|
|
ATOM HG62 HGA2 0.09
|
|
|
|
BOND NT CG1 CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 NG4
|
|
BOND NG4 HG41 NG4 HG42 NG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
|
|
IC OG CG NT CG1 1.2252 121.32 5.10 125.38 1.4376
|
|
IC CG NT CG1 HG1 1.3388 125.38 -51.92 107.87 1.1178
|
|
IC HG1 NT *CG1 CG2 1.1178 107.87 -118.28 109.63 1.5451
|
|
IC HG1 NT *CG1 CG6 1.1178 107.87 120.36 111.16 1.5418
|
|
IC NT CG1 CG2 CG3 1.4376 109.63 -92.37 112.88 1.5415
|
|
IC CG3 CG1 *CG2 HG21 1.5415 112.88 121.50 108.63 1.1130
|
|
IC CG3 CG1 *CG2 HG22 1.5415 112.88 -121.67 109.79 1.1112
|
|
IC CG1 CG2 CG3 NG4 1.5451 112.88 27.90 112.58 1.5035
|
|
IC NG4 CG2 *CG3 HG31 1.5035 112.58 118.55 112.20 1.1031
|
|
IC NG4 CG2 *CG3 HG32 1.5035 112.58 -117.34 112.10 1.1033
|
|
IC CG2 CG3 NG4 CG5 1.5415 112.58 -56.71 115.17 1.5102
|
|
IC CG5 CG3 *NG4 HG41 1.5102 115.17 117.55 107.51 1.0298
|
|
IC CG5 CG3 *NG4 HG42 1.5102 115.17 -129.75 113.29 1.0008
|
|
IC CG3 NG4 CG5 CG6 1.5035 115.17 21.27 111.60 1.5345
|
|
IC CG6 NG4 *CG5 HG51 1.5345 111.60 121.58 104.25 1.1051
|
|
IC CG6 NG4 *CG5 HG52 1.5345 111.60 -123.20 105.77 1.1005
|
|
IC CG5 CG1 *CG6 HG61 1.5345 110.88 -120.54 109.69 1.1126
|
|
IC CG5 CG1 *CG6 HG62 1.5345 110.88 122.25 109.27 1.1110
|
|
|
|
PRES G4PAB 1.00 ! C15H20N2O3 (010202D), cacha
|
|
! This compound has 4-amine piperidine at gamma position
|
|
! and benzyl at alpha position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51 ! OG CG2--CG3 HG41
|
|
ATOM NT NG2S1 -0.47 ! || / \ /
|
|
ATOM HT1 HGP1 0.47 ! CG--NT--CG1 NG4 (+)
|
|
GROUP ! / HT1 \ / \
|
|
ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 HG42
|
|
ATOM HG1 HGA1 0.09 ! \
|
|
GROUP ! O24 CC2
|
|
ATOM CG2 CG321 -0.18 ! || /
|
|
ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 CD1--CE1
|
|
ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CA--OA2--CB--CZ CP
|
|
ATOM CG3 CG324 0.20 ! / \ | / || \ __ /
|
|
ATOM HG31 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2
|
|
ATOM HG32 HGA2 0.09 ! Me19 | | |
|
|
ATOM NG4 NG3P2 -0.40 ! C1 | C9 C14 C16
|
|
ATOM HG41 HGP2 0.32 ! / \|/ \ / \ /
|
|
ATOM HG42 HGP2 0.32 ! C2 C10 C8 C15
|
|
ATOM CG5 CG324 0.20 ! | | |
|
|
ATOM HG51 HGA2 0.09 ! C3 C5 C7
|
|
ATOM HG52 HGA2 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM CG6 CG321 -0.18
|
|
ATOM HG61 HGA2 0.09 ! G4PAB (010202D)
|
|
ATOM HG62 HGA2 0.09
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.00
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND NT CG1 CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 NG4
|
|
BOND NG4 HG41 NG4 HG42 NG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5231 109.59 -176.73 116.72 1.4465
|
|
IC HB1 CB OA2 CA 1.1156 110.71 55.90 116.72 1.3350
|
|
IC HB2 CB OA2 CA 1.1156 110.36 -63.25 116.72 1.3350
|
|
IC CZ CB OA2 CA 1.5059 113.59 177.35 116.72 1.3350
|
|
IC CD2 CZ CB OA2 1.4060 121.17 -112.96 113.59 1.4465
|
|
IC CD1 CZ CB OA2 1.4048 119.33 66.62 113.59 1.4465
|
|
IC CD1 CD2 *CZ CB 1.4048 119.49 179.58 121.17 1.5059
|
|
IC CD2 CZ CB HB1 1.4060 121.17 10.10 107.80 1.1156
|
|
IC CD2 CZ CB HB2 1.4060 121.17 125.42 106.41 1.1156
|
|
IC CB CZ CD1 CE1 1.5059 119.33 179.62 120.28 1.4015
|
|
IC CB CZ CD2 CE2 1.5059 121.17 -179.61 120.18 1.4018
|
|
IC CZ CD1 CE1 CP 1.4048 120.28 0.06 119.94 1.4006
|
|
IC CD1 CE1 CP CE2 1.4015 119.94 0.67 120.09 1.4005
|
|
IC CE1 CP CE2 CD2 1.4006 120.09 -0.65 120.00 1.4018
|
|
IC CE1 CZ *CD1 HD1 1.4015 120.28 -179.55 119.88 1.0800
|
|
IC CE2 CZ *CD2 HD2 1.4018 120.18 179.50 120.27 1.0795
|
|
IC CP CD1 *CE1 HE1 1.4006 119.94 -179.64 120.14 1.0810
|
|
IC CP CD2 *CE2 HE2 1.4005 120.00 179.44 120.29 1.0816
|
|
IC CE1 CE2 *CP HP 1.4006 120.09 -179.41 119.77 1.0817
|
|
IC OG CG NT CG1 1.2229 121.22 -0.98 123.49 1.4328
|
|
IC CG NT CG1 HG1 1.3417 123.49 42.04 108.39 1.1209
|
|
IC HG1 NT *CG1 CG2 1.1209 108.39 -119.14 110.90 1.5409
|
|
IC HG1 NT *CG1 CG6 1.1209 108.39 118.05 110.60 1.5391
|
|
IC NT CG1 CG2 CG3 1.4328 110.90 179.86 110.81 1.5271
|
|
IC CG3 CG1 *CG2 HG21 1.5271 110.81 122.78 109.51 1.1117
|
|
IC CG3 CG1 *CG2 HG22 1.5271 110.81 -120.05 109.07 1.1144
|
|
IC CG1 CG2 CG3 NG4 1.5409 110.81 56.29 109.54 1.5089
|
|
IC NG4 CG2 *CG3 HG31 1.5089 109.54 117.78 113.14 1.1028
|
|
IC NG4 CG2 *CG3 HG32 1.5089 109.54 -116.99 112.54 1.1039
|
|
IC CG2 CG3 NG4 CG5 1.5271 109.54 -57.03 113.50 1.5096
|
|
IC CG5 CG3 *NG4 HG41 1.5096 113.50 120.09 108.06 1.0087
|
|
IC CG5 CG3 *NG4 HG42 1.5096 113.50 -124.10 110.07 1.0071
|
|
IC CG3 NG4 CG5 CG6 1.5089 113.50 56.82 110.03 1.5304
|
|
IC CG6 NG4 *CG5 HG51 1.5304 110.03 122.41 105.69 1.1028
|
|
IC CG6 NG4 *CG5 HG52 1.5304 110.03 -121.42 105.25 1.1040
|
|
IC CG5 CG1 *CG6 HG61 1.5304 110.58 -122.01 109.49 1.1127
|
|
IC CG5 CG1 *CG6 HG62 1.5304 110.58 120.54 109.24 1.1133
|
|
|
|
PRES G3PR 1.00 ! C6H12N2O (01OH04(R)), cacha ! Check IC table
|
|
! This compound has 3-amine piperidine at gamma position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51 ! HG31
|
|
ATOM OG OG2D1 -0.51 ! |
|
|
ATOM NT NG2S1 -0.47 ! OG CG2--NG3(+1)--HG32
|
|
ATOM HT1 HGP1 0.47 ! || / \
|
|
GROUP ! CG--NT--CG1 CG4
|
|
ATOM CG1 CG311 -0.09 ! / HT1 \ /
|
|
ATOM HG1 HGA1 0.09 ! CC3 CG6--CG5
|
|
GROUP ! \
|
|
ATOM CG2 CG324 0.20 ! O24 CC2
|
|
ATOM HG21 HGA2 0.09 ! || /
|
|
ATOM HG22 HGA2 0.09 ! H Me21 C22 C24 CC1
|
|
ATOM NG3 NG3P2 -0.40 ! | \ / \ / \ / \
|
|
ATOM HG31 HGP2 0.32 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5)
|
|
ATOM HG32 HGP2 0.32 ! / \ | / |
|
|
ATOM CG4 CG324 0.20 ! C11 C13---C17 OA2 (-0.5)
|
|
ATOM HG41 HGA2 0.09 ! Me19 | | |
|
|
ATOM HG42 HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CG5 CG321 -0.18 ! C2 C10 C8 C15
|
|
ATOM HG51 HGA2 0.09 ! | | |
|
|
ATOM HG52 HGA2 0.09 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CG6 CG321 -0.18 ! HO C4 C6 OH
|
|
ATOM HG61 HGA2 0.09
|
|
ATOM HG62 HGA2 0.09 ! G3PR (01OH04(R))
|
|
|
|
BOND NT CG1
|
|
BOND CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG3
|
|
BOND NG3 HG31 NG3 HG32 NG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
|
|
IC CC3 CG NT CG1 1.5047 118.90 -176.48 124.61 1.4438
|
|
IC CG NT CG1 HG1 1.3378 124.61 -36.75 108.87 1.1179
|
|
IC HG1 NT *CG1 CG2 1.1179 108.87 119.19 110.98 1.5420 ! for R config
|
|
IC HG1 NT *CG1 CG6 1.1179 108.87 -118.11 109.81 1.5506 ! for R config
|
|
IC NT CG1 CG2 NG3 1.4438 110.98 74.30 110.11 1.5058 ! for R config
|
|
IC NG3 CG1 *CG2 HG21 1.5058 110.11 118.33 113.56 1.0998
|
|
IC NG3 CG1 *CG2 HG22 1.5058 110.11 -116.73 111.83 1.1032
|
|
IC CG1 CG2 NG3 CG4 1.5420 110.11 58.73 115.65 1.5046
|
|
IC CG4 CG2 *NG3 HG31 1.5046 115.65 131.36 112.19 1.0010
|
|
IC CG4 CG2 *NG3 HG32 1.5046 115.65 -117.57 105.76 1.0308
|
|
IC CG2 NG3 CG4 CG5 1.5058 115.65 -9.08 111.13 1.5355
|
|
IC CG5 NG3 *CG4 HG41 1.5355 111.13 123.33 105.76 1.1009
|
|
IC CG5 NG3 *CG4 HG42 1.5355 111.13 -121.08 104.21 1.1056
|
|
IC NG3 CG4 CG5 CG6 1.5046 111.13 -47.06 110.56 1.5411
|
|
IC CG6 CG4 *CG5 HG51 1.5411 110.56 122.13 110.68 1.1119
|
|
IC CG6 CG4 *CG5 HG52 1.5411 110.56 -120.28 109.02 1.1129
|
|
IC CG5 CG1 *CG6 HG61 1.5411 113.66 -123.82 109.48 1.1121
|
|
IC CG5 CG1 *CG6 HG62 1.5411 113.66 119.91 108.64 1.1155
|
|
|
|
PRES G3PS 1.00 ! C6H12N2O (01OH04(S)), cacha ! Check IC table
|
|
! This compound has 3-amine piperidine at gamma position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51 ! HG31
|
|
ATOM OG OG2D1 -0.51 ! |
|
|
ATOM NT NG2S1 -0.47 ! OG CG2--NG3(+1)--HG32
|
|
ATOM HT1 HGP1 0.47 ! || / \
|
|
GROUP ! CG--NT--CG1 CG4
|
|
ATOM CG1 CG311 -0.09 ! / HT1 \ /
|
|
ATOM HG1 HGA1 0.09 ! CC3 CG6--CG5
|
|
GROUP ! \
|
|
ATOM CG2 CG324 0.20 ! O24 CC2
|
|
ATOM HG21 HGA2 0.09 ! || /
|
|
ATOM HG22 HGA2 0.09 ! H Me21 C22 C24 CC1
|
|
ATOM NG3 NG3P2 -0.40 ! | \ / \ / \ / \
|
|
ATOM HG31 HGP2 0.32 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5)
|
|
ATOM HG32 HGP2 0.32 ! / \ | / |
|
|
ATOM CG4 CG324 0.20 ! C11 C13---C17 OA2 (-0.5)
|
|
ATOM HG41 HGA2 0.09 ! Me19 | | |
|
|
ATOM HG42 HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CG5 CG321 -0.18 ! C2 C10 C8 C15
|
|
ATOM HG51 HGA2 0.09 ! | | |
|
|
ATOM HG52 HGA2 0.09 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CG6 CG321 -0.18 ! HO C4 C6 OH
|
|
ATOM HG61 HGA2 0.09
|
|
ATOM HG62 HGA2 0.09 ! G3PS (01OH04(S))
|
|
|
|
BOND NT CG1
|
|
BOND CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG3
|
|
BOND NG3 HG31 NG3 HG32 NG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
|
|
IC CC3 CG NT CG1 1.5067 118.82 -168.68 125.46 1.4406
|
|
IC CG NT CG1 HG1 1.3336 125.46 -54.62 108.34 1.1153
|
|
IC HG1 NT *CG1 CG2 1.1153 108.34 -120.60 110.10 1.5378 ! for S config
|
|
IC HG1 NT *CG1 CG6 1.1153 108.34 119.57 110.63 1.5471 ! for S config
|
|
IC NT CG1 CG2 NG3 1.4406 110.10 -175.03 112.25 1.5062 ! for S config
|
|
IC NG3 CG1 *CG2 HG21 1.5062 112.25 116.92 111.42 1.1050
|
|
IC NG3 CG1 *CG2 HG22 1.5062 112.25 -120.00 112.62 1.1009
|
|
IC CG1 CG2 NG3 CG4 1.5378 112.25 58.60 112.03 1.5047
|
|
IC CG4 CG2 *NG3 HG31 1.5047 112.03 122.85 109.11 1.0062
|
|
IC CG4 CG2 *NG3 HG32 1.5047 112.03 -120.61 108.23 1.0067
|
|
IC CG2 NG3 CG4 CG5 1.5062 112.03 -59.03 109.25 1.5284
|
|
IC CG5 NG3 *CG4 HG41 1.5284 109.25 120.95 105.28 1.1051
|
|
IC CG5 NG3 *CG4 HG42 1.5284 109.25 -122.37 105.83 1.1021
|
|
IC NG3 CG4 CG5 CG6 1.5047 109.25 57.37 110.27 1.5380
|
|
IC CG6 CG4 *CG5 HG51 1.5380 110.27 120.37 109.44 1.1129
|
|
IC CG6 CG4 *CG5 HG52 1.5380 110.27 -121.28 110.59 1.1129
|
|
IC CG5 CG1 *CG6 HG61 1.5380 112.70 -121.55 108.33 1.1151
|
|
IC CG5 CG1 *CG6 HG62 1.5380 112.70 122.04 109.35 1.1123
|
|
|
|
PRES G3PABR 1.00 ! C15H20N2O3 (010204(R)D), cacha ! check IC table
|
|
! This compound has 3-amine piperidine at gamma position
|
|
! and benzyl at alpha position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51
|
|
ATOM NT NG2S1 -0.47 ! HG31
|
|
ATOM HT1 HGP1 0.47 ! |
|
|
GROUP ! OG CG2--NG3(+1)--HG32
|
|
ATOM CG1 CG311 -0.09 ! || / \
|
|
ATOM HG1 HGA1 0.09 ! CG---NT--CG1 CG4
|
|
GROUP ! / HT1 \ /
|
|
ATOM CG2 CG324 0.20 ! CC3 CG6--CG5
|
|
ATOM HG21 HGA2 0.09 ! \
|
|
ATOM HG22 HGA2 0.09 ! O24 CC2
|
|
ATOM NG3 NG3P2 -0.40 ! || /
|
|
ATOM HG31 HGP2 0.32 ! H Me21 C22 C24 CC1 CD1--CE1
|
|
ATOM HG32 HGP2 0.32 ! | \ / \ / \ / \ // \\
|
|
ATOM CG4 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP
|
|
ATOM HG41 HGA2 0.09 ! / \ | / || \ __ /
|
|
ATOM HG42 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2
|
|
GROUP ! Me19 | | |
|
|
ATOM CG5 CG321 -0.18 ! C1 | C9 C14 C16
|
|
ATOM HG51 HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM HG52 HGA2 0.09 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM CG6 CG321 -0.18 ! C3 C5 C7
|
|
ATOM HG61 HGA2 0.09 ! / \ / \ / \
|
|
ATOM HG62 HGA2 0.09 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM CC1 CG311 0.17 ! G3PABR (010204(R)D)
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.00
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND NT CG1 CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG3
|
|
BOND NG3 HG31 NG3 HG32 NG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
BOND OA2 CB CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5247 109.30 -176.15 116.76 1.4477
|
|
IC HB1 CB OA2 CA 1.1153 110.11 -68.10 116.76 1.3346
|
|
IC HB2 CB OA2 CA 1.1158 110.89 51.00 116.76 1.3346
|
|
IC CZ CB OA2 CA 1.5068 113.78 172.70 116.76 1.3346
|
|
IC CD2 CZ CB OA2 1.4048 119.29 56.49 113.78 1.4477
|
|
IC CD1 CZ CB OA2 1.4063 121.26 -123.70 113.78 1.4477
|
|
IC CD1 CD2 *CZ CB 1.4063 119.45 179.81 119.29 1.5068
|
|
IC CD2 CZ CB HB1 1.4048 119.29 -64.86 106.30 1.1153
|
|
IC CD2 CZ CB HB2 1.4048 119.29 179.89 107.79 1.1158
|
|
IC CB CZ CD1 CE1 1.5068 121.26 -179.38 120.20 1.4018
|
|
IC CB CZ CD2 CE2 1.5068 119.29 179.41 120.31 1.4014
|
|
IC CZ CD1 CE1 CP 1.4063 120.20 0.03 120.00 1.4005
|
|
IC CD1 CE1 CP CE2 1.4018 120.00 -0.52 120.09 1.4006
|
|
IC CE1 CP CE2 CD2 1.4005 120.09 0.55 119.94 1.4014
|
|
IC CE1 CZ *CD1 HD1 1.4018 120.20 179.30 120.24 1.0794
|
|
IC CE2 CZ *CD2 HD2 1.4014 120.31 -179.45 119.81 1.0801
|
|
IC CP CD1 *CE1 HE1 1.4005 120.00 179.28 120.29 1.0816
|
|
IC CP CD2 *CE2 HE2 1.4006 119.94 -179.51 120.12 1.0810
|
|
IC CE1 CE2 *CP HP 1.4005 120.09 179.59 120.13 1.0815
|
|
IC CC3 CG NT CG1 1.5011 116.88 179.73 129.61 1.4554
|
|
IC CG NT CG1 HG1 1.3471 129.61 -155.34 103.59 1.1192
|
|
IC HG1 NT *CG1 CG2 1.1192 103.59 116.28 117.90 1.5488 ! for R config
|
|
IC HG1 NT *CG1 CG6 1.1192 103.59 -114.20 112.24 1.5460 ! for R config
|
|
IC NT CG1 CG2 NG3 1.4554 117.90 78.28 110.69 1.5102 ! for R config
|
|
IC NG3 CG1 *CG2 HG21 1.5102 110.69 116.99 112.30 1.1021
|
|
IC NG3 CG1 *CG2 HG22 1.5102 110.69 -118.04 112.47 1.1014
|
|
IC CG1 CG2 NG3 CG4 1.5488 110.69 56.48 114.54 1.5050
|
|
IC CG4 CG2 *NG3 HG31 1.5050 114.54 128.88 111.74 1.0037
|
|
IC CG4 CG2 *NG3 HG32 1.5050 114.54 -116.54 104.32 1.0232
|
|
IC CG2 NG3 CG4 CG5 1.5102 114.54 -57.39 109.28 1.5325
|
|
IC CG5 NG3 *CG4 HG41 1.5325 109.28 121.77 105.46 1.1028
|
|
IC CG5 NG3 *CG4 HG42 1.5325 109.28 -121.69 105.58 1.1031
|
|
IC NG3 CG4 CG5 CG6 1.5050 109.28 55.18 111.03 1.5405
|
|
IC CG6 CG4 *CG5 HG51 1.5405 111.03 121.20 109.59 1.1130
|
|
IC CG6 CG4 *CG5 HG52 1.5405 111.03 -121.12 109.77 1.1134
|
|
IC CG5 CG1 *CG6 HG61 1.5405 112.67 -120.64 108.98 1.1142
|
|
IC CG5 CG1 *CG6 HG62 1.5405 112.67 122.50 109.46 1.1133
|
|
|
|
PRES G3PABS 1.00 ! C15H20N2O3 (010204(S)D), cacha ! check IC table
|
|
! This compound has 3-amine piperidine at gamma position
|
|
! and benzyl at alpha position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51
|
|
ATOM NT NG2S1 -0.47 ! HG31
|
|
ATOM HT1 HGP1 0.47 ! |
|
|
GROUP ! OG CG2--NG3(+1)--HG32
|
|
ATOM CG1 CG311 -0.09 ! || / \
|
|
ATOM HG1 HGA1 0.09 ! CG---NT--CG1 CG4
|
|
GROUP ! / HT1 \ /
|
|
ATOM CG2 CG324 0.20 ! CC3 CG6--CG5
|
|
ATOM HG21 HGA2 0.09 ! \
|
|
ATOM HG22 HGA2 0.09 ! O24 CC2
|
|
ATOM NG3 NG3P2 -0.40 ! || /
|
|
ATOM HG31 HGP2 0.32 ! H Me21 C22 C24 CC1 CD1--CE1
|
|
ATOM HG32 HGP2 0.32 ! | \ / \ / \ / \ // \\
|
|
ATOM CG4 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP
|
|
ATOM HG41 HGA2 0.09 ! / \ | / || \ __ /
|
|
ATOM HG42 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2
|
|
GROUP ! Me19 | | |
|
|
ATOM CG5 CG321 -0.18 ! C1 | C9 C14 C16
|
|
ATOM HG51 HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM HG52 HGA2 0.09 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM CG6 CG321 -0.18 ! C3 C5 C7
|
|
ATOM HG61 HGA2 0.09 ! / \ / \ / \
|
|
ATOM HG62 HGA2 0.09 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM CC1 CG311 0.17 ! G3PABS (010204(R)D)
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.00
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND NT CG1 CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG3
|
|
BOND NG3 HG31 NG3 HG32 NG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
BOND OA2 CB CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5355 110.33 173.10 116.65 1.4498
|
|
IC HB1 CB OA2 CA 1.1133 107.66 -159.94 116.65 1.3360
|
|
IC HB2 CB OA2 CA 1.1172 110.84 -45.26 116.65 1.3360
|
|
IC CZ CB OA2 CA 1.5124 117.67 81.14 116.65 1.3360
|
|
IC CD2 CZ CB OA2 1.4046 119.99 -124.81 117.67 1.4498
|
|
IC CD1 CZ CB OA2 1.4055 120.38 59.26 117.67 1.4498
|
|
IC CD1 CD2 *CZ CB 1.4055 119.50 -175.97 119.99 1.5124
|
|
IC CD2 CZ CB HB1 1.4046 119.99 115.14 105.50 1.1133
|
|
IC CD2 CZ CB HB2 1.4046 119.99 2.48 109.03 1.1172
|
|
IC CB CZ CD1 CE1 1.5124 120.38 174.84 120.09 1.4034
|
|
IC CB CZ CD2 CE2 1.5124 119.99 -174.60 120.33 1.4000
|
|
IC CZ CD1 CE1 CP 1.4055 120.09 0.17 120.04 1.4001
|
|
IC CD1 CE1 CP CE2 1.4034 120.04 0.53 120.04 1.4004
|
|
IC CE1 CP CE2 CD2 1.4001 120.04 -0.28 119.98 1.4000
|
|
IC CE1 CZ *CD1 HD1 1.4034 120.09 -177.48 119.41 1.0806
|
|
IC CE2 CZ *CD2 HD2 1.4000 120.33 177.84 119.72 1.0808
|
|
IC CP CD1 *CE1 HE1 1.4001 120.04 -177.24 120.45 1.0791
|
|
IC CP CD2 *CE2 HE2 1.4004 119.98 178.76 119.77 1.0812
|
|
IC CE1 CE2 *CP HP 1.4001 120.04 178.32 119.79 1.0802
|
|
IC CC3 CG NT CG1 1.4955 118.65 -174.99 125.29 1.4513
|
|
IC CG NT CG1 HG1 1.3420 125.29 72.25 106.27 1.1180
|
|
IC HG1 NT *CG1 CG2 1.1180 106.27 -120.59 116.06 1.5481 ! for S config
|
|
IC HG1 NT *CG1 CG6 1.1180 106.27 116.21 109.65 1.5438 ! for S config
|
|
IC NT CG1 CG2 NG3 1.4513 116.06 -178.87 111.82 1.5083 ! for S config
|
|
IC NG3 CG1 *CG2 HG21 1.5083 111.82 118.34 112.32 1.1010
|
|
IC NG3 CG1 *CG2 HG22 1.5083 111.82 -117.38 113.04 1.1005
|
|
IC CG1 CG2 NG3 CG4 1.5481 111.82 58.07 113.36 1.5025
|
|
IC CG4 CG2 *NG3 HG31 1.5025 113.36 123.57 108.79 1.0183
|
|
IC CG4 CG2 *NG3 HG32 1.5025 113.36 -121.13 108.70 1.0090
|
|
IC CG2 NG3 CG4 CG5 1.5083 113.36 -55.74 109.81 1.5325
|
|
IC CG5 NG3 *CG4 HG41 1.5325 109.81 121.56 105.19 1.1030
|
|
IC CG5 NG3 *CG4 HG42 1.5325 109.81 -122.34 105.61 1.1031
|
|
IC NG3 CG4 CG5 CG6 1.5025 109.81 53.37 112.00 1.5423
|
|
IC CG6 CG4 *CG5 HG51 1.5423 112.00 121.73 109.45 1.1131
|
|
IC CG6 CG4 *CG5 HG52 1.5423 112.00 -121.07 109.56 1.1110
|
|
IC CG5 CG1 *CG6 HG61 1.5423 112.61 -121.49 109.20 1.1133
|
|
IC CG5 CG1 *CG6 HG62 1.5423 112.61 121.00 109.29 1.1144
|
|
|
|
!end bile acids, chayan, may2007
|
|
|
|
!fatty acid binding protein inhibitors, chayan, may2007
|
|
RESI FBIB -1.00 ! C12H15O3, Fatty acid Binding protein Inhibitor B, cacha
|
|
! This is a phenyl derivative having
|
|
! dimethyl at 2 and ethyl acetate at 4 position
|
|
GROUP
|
|
ATOM CG CG2R61 0.00 ! HD1 HE1
|
|
GROUP ! | |
|
|
ATOM CD1 CG2R61 -0.115 ! (-0.5)OD1 HA1 HB1 CD1--CE1
|
|
ATOM HD1 HGR61 0.115 ! \ | | // \\
|
|
GROUP ! CD--CA--CB--CG CZ--OH
|
|
ATOM CD2 CG2R61 -0.115 ! / | | \ __ / \
|
|
ATOM HD2 HGR61 0.115 ! (-0.5)OD2 HA2 HB2 CD2--CE2 HH
|
|
GROUP ! | |
|
|
ATOM CE1 CG2R61 -0.115 ! HD2 CC--C1(Me)
|
|
ATOM HE1 HGR61 0.115 ! |
|
|
GROUP ! C2(Me)
|
|
ATOM CE2 CG2R61 0.00
|
|
GROUP ! COMPOUND "FBIB"
|
|
ATOM CC CG311 -0.09
|
|
ATOM HC HGA1 0.09
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H1A HGA3 0.09
|
|
ATOM H1B HGA3 0.09
|
|
ATOM H1C HGA3 0.09
|
|
ATOM C2 CG331 -0.27
|
|
ATOM H2A HGA3 0.09
|
|
ATOM H2B HGA3 0.09
|
|
ATOM H2C HGA3 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.11
|
|
ATOM OH OG311 -0.53
|
|
ATOM HH HGP1 0.42
|
|
GROUP
|
|
ATOM CB CG321 -0.18
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CA CG321 -0.28
|
|
ATOM HA1 HGA2 0.09
|
|
ATOM HA2 HGA2 0.09
|
|
ATOM CD CG2O3 0.62
|
|
ATOM OD1 OG2D2 -0.76
|
|
ATOM OD2 OG2D2 -0.76
|
|
|
|
BOND CG CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CZ
|
|
BOND CG CD2 CD2 HD2 CD2 CE2 CE2 CC CE2 CZ
|
|
BOND CG CB CB HB1 CB HB2 CB CA
|
|
BOND CA HA1 CA HA2 CA CD CD OD1 CD OD2
|
|
BOND CC HC CC C1 CC C2
|
|
BOND C1 H1A C1 H1B C1 H1C
|
|
BOND C2 H2A C2 H2B C2 H2C
|
|
BOND CZ OH OH HH
|
|
IMPR CD OD2 OD1 CA
|
|
|
|
IC CG CD1 CE1 CZ 1.4003 119.98 -0.26 120.25 1.3984
|
|
IC CD1 CE1 CZ CE2 1.4003 120.25 -0.01 120.56 1.4166
|
|
IC CE1 CZ CE2 CD2 1.3984 120.56 0.13 118.30 1.4085
|
|
IC CD1 CD2 *CG CB 1.4003 119.77 -179.27 119.58 1.5048
|
|
IC CE1 CG *CD1 HD1 1.4003 119.98 -179.56 119.47 1.0801
|
|
IC CE2 CG *CD2 HD2 1.4085 121.14 179.42 118.28 1.0793
|
|
IC CZ CD1 *CE1 HE1 1.3984 120.25 -179.58 119.97 1.0797
|
|
IC CZ CD2 *CE2 CC 1.4166 118.30 179.70 119.43 1.5244
|
|
IC CD2 CE2 CC C1 1.4085 119.43 -61.92 108.96 1.5426
|
|
IC C1 CE2 *CC C2 1.5426 108.96 122.45 109.20 1.5429
|
|
IC C1 CE2 *CC HC 1.5426 108.96 -118.75 112.03 1.1131
|
|
IC CE2 CC C1 H1A 1.5244 108.96 -177.62 110.22 1.1101
|
|
IC H1A CC *C1 H1B 1.1101 110.22 120.09 110.82 1.1111
|
|
IC H1A CC *C1 H1C 1.1101 110.22 -119.54 111.08 1.1110
|
|
IC CE2 CC C2 H2A 1.5244 109.20 177.34 110.11 1.1103
|
|
IC H2A CC *C2 H2B 1.1103 110.11 119.41 111.04 1.1107
|
|
IC H2A CC *C2 H2C 1.1103 110.11 -120.01 110.78 1.1110
|
|
IC CE1 CE2 *CZ OH 1.3984 120.56 179.54 121.85 1.4123
|
|
IC CE1 CZ OH HH 1.3984 117.60 176.63 106.54 0.9574
|
|
IC CD2 CG CB HB1 1.4003 119.58 -159.98 109.56 1.1132
|
|
IC CD2 CG CB HB2 1.4003 119.58 -41.93 108.74 1.1119
|
|
IC CD2 CG CB CA 1.4003 119.58 79.08 109.99 1.5472
|
|
IC CG CB CA HA1 1.5048 109.99 61.87 110.80 1.1089
|
|
IC CG CB CA HA2 1.5048 109.99 -59.13 110.94 1.1090
|
|
IC CG CB CA CD 1.5048 109.99 -179.13 111.18 1.5290
|
|
IC CB CA CD OD1 1.5472 111.18 124.07 117.29 1.2587
|
|
IC OD1 CA *CD OD2 1.2587 117.29 167.13 117.17 1.2586
|
|
|
|
PRES FBIA 0.00 ! CH3 Fatty acid Binding protein Inhibitor A, cacha
|
|
! This is a phenyl derivative having
|
|
! methyl at 2 and ethyl acetate at 4 position
|
|
! patch combination:
|
|
! core residue Compound "FBIB" >> Compound "FBIA"
|
|
|
|
DELETE ATOM CC ! HD1 HE1
|
|
DELETE ATOM HC ! | |
|
|
DELETE ATOM C1 ! (-0.5)OD1 HA1 HB1 CD1--CE1
|
|
DELETE ATOM H1A ! \ | | // \\
|
|
DELETE ATOM H1B ! CD--CA--CB--CG CZ--OH
|
|
DELETE ATOM H1C ! / | | \ __ / \
|
|
DELETE ATOM C2 ! (-0.5)OD2 HA2 HB2 CD2--CE2 HH
|
|
DELETE ATOM H2A ! | |
|
|
DELETE ATOM H2B ! HD2 CM(Me)
|
|
DELETE ATOM H2C
|
|
GROUP ! COMPOUND "FBIA"
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CE2 CM CM HM1 CM HM2 CM HM3
|
|
|
|
IC CZ CD2 *CE2 CM 1.4166 118.30 179.70 119.43 1.5244
|
|
IC CD2 CE2 CM HM1 1.4085 119.43 -118.92 108.96 1.1426
|
|
IC HM1 CE2 *CM HM2 1.1426 108.96 122.45 109.20 1.1429
|
|
IC HM1 CE2 *CM HM3 1.1426 108.96 -118.75 112.03 1.1131
|
|
|
|
!PRES FBICR 0.00 ! Fatty acid Binding protein Inhibitor, R-isomer, cacha
|
|
PRES FBICS 0.00 ! C2H5 Fatty acid Binding protein Inhibitor, S-isomer, cacha
|
|
! This is a phenyl derivative having
|
|
! 2-methyl ethyl acetate at 4 position
|
|
! core residue "FBIB" >> Compound "FBICR" or Compound "FBICS"
|
|
! Orientation of the methyl group on ethyl acetate dictates R/S configuration
|
|
! Specific configuration can be obtained by commenting/uncommenting corresponding IC values
|
|
! as described in the IC table
|
|
DELETE ATOM CB ! HD1 HE1
|
|
DELETE ATOM HB1 ! | |
|
|
DELETE ATOM HB2 ! (-0.5)OD1 HA1 CM CD1--CE1
|
|
DELETE ATOM CC ! \ | | // \\
|
|
DELETE ATOM HC ! CD--CA--CBA--CG CZ--OH
|
|
DELETE ATOM C1 ! / | | \ __ / \
|
|
DELETE ATOM H1A ! (-0.5)OD2 HA2 HBA CD2--CE2 HH
|
|
DELETE ATOM H1B ! | |
|
|
DELETE ATOM H1C ! HD2 HE2
|
|
DELETE ATOM C2
|
|
DELETE ATOM H2A ! COMPOUND "FBICR" OR "FBICS"
|
|
DELETE ATOM H2B
|
|
DELETE ATOM H2C
|
|
GROUP
|
|
ATOM HE2 HGR61 0.00
|
|
GROUP
|
|
ATOM CBA CG311 -0.09
|
|
ATOM HBA HGA1 0.09
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CE2 HE2
|
|
BOND CG CBA CBA HBA CBA CM CM HM1 CM HM2 CM HM3
|
|
BOND CBA CA
|
|
|
|
IC CZ CD2 *CE2 HE2 1.4028 119.93 -179.94 119.66 1.0804
|
|
IC CD1 CD2 *CG CBA 1.4029 119.56 179.52 120.59 1.4978
|
|
!IC CD2 CG CBA CM 1.4036 120.59 178.00 110.88 1.1144 ! for r-isomer
|
|
!IC CD2 CG CBA HBA 1.4036 120.59 -60.83 109.72 1.5424 ! for r-isomer
|
|
IC CD2 CG CBA CM 1.4036 120.59 -60.83 109.72 1.5424 ! for s-isomer
|
|
IC CD2 CG CBA HBA 1.4036 120.59 178.00 110.88 1.1144 ! for s-isomer
|
|
IC CG CBA CM HM1 1.4978 109.72 65.78 111.17 1.1093
|
|
IC HM1 CBA *CM HM2 1.1093 111.17 120.55 110.04 1.1140
|
|
IC HM1 CBA *CM HM3 1.1093 111.17 -120.83 110.06 1.1096
|
|
!End fatty acid binding protein inhibitors, chayan, may2007
|
|
|
|
RESI 2PDO 0.000 ! C4H7NO, 2-pyrrolidinone, kevo
|
|
GROUP
|
|
ATOM N1 NG2R53 -0.58
|
|
ATOM H1 HGP1 0.36
|
|
ATOM C2 CG2R53 0.30 ! H32 H42
|
|
ATOM O2 OG2D1 -0.49 ! \ /
|
|
ATOM C3 CG3C52 -0.01 ! H31--C3----C4--H41
|
|
ATOM H31 HGA2 0.09 ! | |
|
|
ATOM H32 HGA2 0.09 ! C2 C5--H51
|
|
ATOM C4 CG3C52 -0.19 ! // \ / \
|
|
ATOM H41 HGA2 0.09 ! O2 N1 H52
|
|
ATOM H42 HGA2 0.09 ! |
|
|
ATOM C5 CG3C52 0.07 ! H1
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND N1 H1 C2 O2 C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1
|
|
IMPR C2 C3 N1 O2
|
|
IC C5 N1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C2 C3 C4 0.0000 0.00 15.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 200.00 0.00 0.0000
|
|
IC C3 N1 *C2 O2 0.0000 0.00 181.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
!Acyclic ethers from top_all27_carb_jul2o.inp
|
|
RESI DMEE 0.00 ! C2H6O, Dimethylether, viv 2006
|
|
GROUP
|
|
ATOM C1 CG331 -0.10 ! H12 H32
|
|
ATOM H11 HGA3 0.09 ! | |
|
|
ATOM H12 HGA3 0.09 ! H11--C1---O2---C3--H31
|
|
ATOM H13 HGA3 0.09 ! | |
|
|
ATOM O2 OG301 -0.34 ! H13 H33
|
|
ATOM C3 CG331 -0.10
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND C1 O2 O2 C3
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IC C1 O2 C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H31 O2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H31 O2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 O2 C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI METE 0.00 ! C3H8O, Methyl ethyl ether, viv 2006
|
|
GROUP
|
|
ATOM C1 CG331 -0.27 ! H12 H21 H42
|
|
ATOM H11 HGA3 0.09 ! | | |
|
|
ATOM H12 HGA3 0.09 ! H11--C1---C2---O3---C4--H41
|
|
ATOM H13 HGA3 0.09 ! | | |
|
|
GROUP ! H13 H22 H43
|
|
ATOM C2 CG321 -0.01
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM O3 OG301 -0.34
|
|
ATOM C4 CG331 -0.10
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 O3 O3 C4
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
IC C4 O3 C2 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 O3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 O3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 O3 C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H41 O3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H41 O3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI DETE 0.00 ! C4H10O, Diethylether, viv 2006
|
|
GROUP
|
|
ATOM C1 CG331 -0.27 ! H11 H21 H41 H51
|
|
ATOM H11 HGA3 0.09 ! | | | |
|
|
ATOM H12 HGA3 0.09 ! H13--C1---C2---O3---C4---C5--H53
|
|
ATOM H13 HGA3 0.09 ! | | | |
|
|
GROUP ! H12 H22 H42 H52
|
|
ATOM C2 CG321 -0.01
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM O3 OG301 -0.34
|
|
ATOM C4 CG321 -0.01
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 O3 O3 C4 C4 C5
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22
|
|
BOND C4 H41 C4 H42
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
IC C1 C2 O3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 O3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H11 C1 C2 O3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 O3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 O3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H51 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H51 C4 *C5 H53 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI DME 0.00 ! C4H10O2, Dimethoxyethane, adm jr.
|
|
GROUP
|
|
ATOM C1 CG331 -0.10 ! H12 H11
|
|
ATOM H11 HGA3 0.09 ! \ /
|
|
ATOM H12 HGA3 0.09 ! H13-C1 H31 H32 H61 H62
|
|
ATOM H13 HGA3 0.09 ! \ \ / \ /
|
|
ATOM O2 OG301 -0.34 ! O2--C3 C6-H63
|
|
ATOM C3 CG321 -0.01 ! \ /
|
|
ATOM H31 HGA2 0.09 ! H41-C4-O5
|
|
ATOM H32 HGA2 0.09 ! |
|
|
GROUP ! H42
|
|
ATOM C4 CG321 -0.01
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
ATOM O5 OG301 -0.34
|
|
ATOM C6 CG331 -0.10
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1 O2 O2 C3
|
|
BOND C3 H31 C3 H32 C3 C4
|
|
BOND C4 H41 C4 H42
|
|
BOND C4 O5 O5 C6
|
|
BOND C6 H61 C6 H62 C6 H63
|
|
IC C1 O2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H11 C1 O2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 O2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 O2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 !corrected by kevo
|
|
IC O2 C3 C4 O5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 !corrected by kevo
|
|
IC C3 C4 O5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 O5 C6 H61 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H61 O5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H61 O5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI MPRE 0.00 ! C4H10O, Methyl Propyl Ether, 9/29/06 viv
|
|
GROUP
|
|
ATOM C1 CG331 -0.10 ! H11 H31 H41 H51
|
|
ATOM H11 HGA3 0.09 ! | | | |
|
|
ATOM H12 HGA3 0.09 ! H11 - C1 - O2 - C3 - C4 - C5 - H53
|
|
ATOM H13 HGA3 0.09 ! | | | |
|
|
ATOM O2 OG301 -0.34 ! H12 H32 H42 H52
|
|
ATOM C3 CG321 -0.01
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 O2
|
|
BOND O2 C3 C3 H31 C3 H32 C3 C4
|
|
BOND C4 H41 C4 H42 C4 C5
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
IC O2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C3 O2 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 H51 *C5 H52 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 H51 *C5 H53 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 O2 C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI MBUE 0.00 ! C5H12O, Methyl Butyl Ether, 9/30/06 viv
|
|
GROUP
|
|
ATOM C1 CG331 -0.10 ! H11 H31 H41 H51 H6A
|
|
ATOM H11 HGA3 0.09 ! | | | | |
|
|
ATOM H12 HGA3 0.09 ! H11 - C1 - O2 - C3 - C4 - C5 - C6 - H6C
|
|
ATOM H13 HGA3 0.09 ! | | | | |
|
|
ATOM O2 OG301 -0.34 ! H12 H32 H42 H52 H6B
|
|
ATOM C3 CG321 -0.01
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
GROUP
|
|
ATOM C6 CG331 -0.27
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 O2
|
|
BOND O2 C3 C3 H31 C3 H32 C3 C4
|
|
BOND C4 H41 C4 H42 C4 C5
|
|
BOND C5 H51 C5 H52 C5 C6
|
|
BOND C6 H61 C6 H62 C6 H63
|
|
IC O2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C3 O2 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 H61 *C6 H62 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 H61 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 O2 C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI EPRE 0.00 ! C5H12O, Ethyl propyl ether, viv 9/30/06
|
|
GROUP
|
|
ATOM C1 CG331 -0.27 ! H11 H21 H41 H51 H61
|
|
ATOM H11 HGA3 0.09 ! | | | | |
|
|
ATOM H12 HGA3 0.09 ! H13 - C1 - C2 - O3 - C4 - C5 - C6 - H63
|
|
ATOM H13 HGA3 0.09 ! | | | | |
|
|
GROUP ! H12 H22 H42 H52 H62
|
|
ATOM C2 CG321 -0.01
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM O3 OG301 -0.34
|
|
ATOM C4 CG321 -0.01
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
GROUP
|
|
ATOM C6 CG331 -0.27
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 O3 O3 C4
|
|
BOND C4 C5 C5 C6
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22
|
|
BOND C4 H41 C4 H42
|
|
BOND C5 H51 C5 H52
|
|
BOND C6 H61 C6 H62 C6 H63
|
|
IC C2 O3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 O3 C2 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 O3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 O3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 H61 *C6 H62 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 H61 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
!<<<<<<<<<<<<PEG>>>>>>>>>>>>
|
|
DECL -C2
|
|
DECL -O1
|
|
DECL +C1
|
|
AUTOGENERATE ANGLE DIHE
|
|
DEFAULT FIRST HYD1 LAST HYD2
|
|
|
|
RESI PEGM 0.00 ! C2H4O, Peg monomer for polymer construction, viv Nov 2006
|
|
GROUP
|
|
ATOM C1 CG321 -0.01
|
|
ATOM H12 HGA2 0.09 ! H11 H21
|
|
ATOM H11 HGA2 0.09 ! | |
|
|
ATOM O1 OG301 -0.34 ! (-C2) - C1 - O1 - C2 -
|
|
ATOM C2 CG321 -0.01 ! | |
|
|
ATOM H21 HGA2 0.09 ! H12 H22
|
|
ATOM H22 HGA2 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 O1
|
|
BOND O1 C2 C2 H21 C2 H22
|
|
! modify for training: comment BOND C1 -C2 and uncomment BOND C1 C2
|
|
BOND C1 -C2
|
|
!BOND C1 C2
|
|
!
|
|
IC -O1 -C2 C1 O1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC -C2 C1 O1 C2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 O1 C2 +C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC -C2 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC -C2 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 +C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 +C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
PRES HYD1 0.1700 ! CH3 Complete terminal methyl group adjacent to OCE
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C1 CG331 -0.10 ! H13 -
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
|
|
BOND H13 C1
|
|
IC C2 O1 C1 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H13 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H13 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
PRES HYD2 0.1700 ! CH3 Complete terminal methyl group adjacent to OCE
|
|
ATOM H23 HGA3 0.09
|
|
ATOM C2 CG331 -0.10 ! H23 -
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
|
|
BOND H23 C2
|
|
IC C1 O1 C2 H23 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 H23 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 H23 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
PRES MET1 0.00 ! CH3 Append terminal methyl group adjacent to CH2
|
|
! HE2
|
|
ATOM CE CG331 -0.27 ! |
|
|
ATOM HE1 HGA3 0.09 ! HE3 - CE -
|
|
ATOM HE2 HGA3 0.09 ! |
|
|
ATOM HE3 HGA3 0.09 ! HE1
|
|
|
|
BOND CE C1 CE HE1 CE HE2 CE HE3
|
|
IC C2 O1 C1 CE 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC CE O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 C1 CE HE3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC HE3 C1 *CE HE1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC HE3 C1 *CE HE2 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
PRES MET2 0.00 ! CH3 Append terminal methyl group adjacent to CH2
|
|
! HA3
|
|
ATOM CA CG331 -0.27 ! |
|
|
ATOM HA1 HGA3 0.09 ! HA2 - CA -
|
|
ATOM HA2 HGA3 0.09 ! |
|
|
ATOM HA3 HGA3 0.09 ! HA1
|
|
|
|
BOND CA C2 CA HA1 CA HA2 CA HA3
|
|
IC C1 O1 C2 CA 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 CA *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 CA *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C2 CA HA3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 HA3 *CA HA1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 HA3 *CA HA2 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
DEFAULT FIRST NONE LAST NONE
|
|
!<<<<<<<<<<<</PEG>>>>>>>>>>>>
|
|
!End acyclic ethers from top_all27_carb_jul2o.inp
|
|
|
|
!New compounds from the sugar force field
|
|
RESI ACO 0.00 ! C3H6O, Acetone, adm, Oct 08
|
|
GROUP
|
|
ATOM O1 OG2D3 -0.48
|
|
ATOM C1 CG2O5 0.40
|
|
ATOM C2 CG331 -0.23 ! O1
|
|
ATOM C3 CG331 -0.23 ! ||
|
|
ATOM H21 HGA3 0.09 ! C1
|
|
ATOM H22 HGA3 0.09 ! / \
|
|
ATOM H23 HGA3 0.09 ! H21--C2 C3--H31
|
|
ATOM H31 HGA3 0.09 ! / | | \
|
|
ATOM H32 HGA3 0.09 ! H22 H32 H33 H32
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND C1 C2 C1 C3
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
DOUBLE O1 C1
|
|
IMPR C1 C2 C3 O1
|
|
ACCE O1
|
|
IC C2 C1 C3 H31 1.5366 110.58 135.22 109.51 1.1328
|
|
IC O1 C1 C3 H31 1.2237 122.95 -42.47 109.51 1.1328
|
|
IC O1 C1 C3 H32 1.2237 122.95 77.28 104.63 1.1325
|
|
IC O1 C1 C3 H33 1.2237 122.95 -161.85 105.76 1.0732
|
|
IC C3 C1 C2 H21 1.5233 110.58 -153.74 111.52 1.1204
|
|
IC O1 C1 C2 H21 1.2237 126.42 23.85 111.52 1.1204
|
|
IC O1 C1 C2 H22 1.2237 126.42 148.26 114.11 1.1296
|
|
IC O1 C1 C2 H23 1.2237 126.42 -90.21 101.67 1.1375
|
|
|
|
RESI IPAA 0.00 ! C5H11NO, og isopropyl acetamide, based on NMA
|
|
GROUP ! n.b.: CL, HL, CR, HR vdw params != c22
|
|
ATOM CL CG331 -0.27 ! ??? this molecule needs optimization
|
|
ATOM HL1 HGA3 0.09
|
|
ATOM HL2 HGA3 0.09 ! H211 H212 H213
|
|
ATOM HL3 HGA3 0.09 ! \ | /
|
|
GROUP ! C21
|
|
ATOM C CG2O1 0.51 ! HL1\ O /
|
|
ATOM O OG2D1 -0.51 ! HL2-- CL -- C -- N -- CR --HR
|
|
ATOM N NG2S1 -0.47 ! HL3/ H \
|
|
ATOM H HGP1 0.31 ! C22
|
|
ATOM CR CG311 0.07 ! / | \
|
|
ATOM HR HGA1 0.09 ! H221 H222 H223
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H211 HGA3 0.09
|
|
ATOM H212 HGA3 0.09
|
|
ATOM H213 HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG331 -0.27
|
|
ATOM H221 HGA3 0.09
|
|
ATOM H222 HGA3 0.09
|
|
ATOM H223 HGA3 0.09
|
|
BOND HL1 CL HL2 CL HL3 CL
|
|
BOND CL C C N N CR
|
|
BOND N H
|
|
BOND HR CR C21 CR C22 CR
|
|
BOND C21 H211 C21 H212 C21 H213
|
|
BOND C22 H221 C22 H222 C22 H223
|
|
DOUBLE C O
|
|
IMPR C CL N O
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O C N H 1.2240 124.40 -180.00 118.74 0.9902
|
|
IC H N C CL 0.9902 118.74 0.00 115.46 1.4817
|
|
IC O C N CR 1.2240 124.40 0.00 125.23 1.4315
|
|
IC N C CL HL1 1.3414 115.46 180.00 109.20 1.1119
|
|
IC N C CL HL2 1.3414 115.46 60.56 110.24 1.1102
|
|
IC N C CL HL3 1.3414 115.46 -60.56 110.24 1.1102
|
|
IC C N CR HR 1.3414 125.23 180.00 105.39 1.1185
|
|
IC C N CR C21 1.3414 125.23 64.21 112.40 1.5343
|
|
IC C N CR C22 1.3414 125.23 -64.21 112.40 1.5343
|
|
IC N CR C21 H211 1.4315 112.40 53.31 110.44 1.1098
|
|
IC N CR C21 H212 1.4315 112.40 -66.48 110.16 1.1110
|
|
IC N CR C21 H213 1.4315 112.40 173.88 110.46 1.1098
|
|
IC N CR C22 H221 1.4315 112.40 66.48 110.16 1.1110
|
|
IC N CR C22 H222 1.4315 112.40 -53.31 110.44 1.1098
|
|
IC N CR C22 H223 1.4315 112.40 -173.88 110.46 1.1098
|
|
|
|
RESI AMOP -1.00 ! C4H7O3, alpha-methoxy-propionic acid, og
|
|
GROUP
|
|
ATOM C1 CG311 -0.02 ! CT1 HM1 HM2 HM3
|
|
ATOM C2 CG2O3 0.62 ! CC \ | /
|
|
ATOM H1 HGA1 0.09 ! HA CM
|
|
ATOM OM OG301 -0.34 ! ethers |
|
|
ATOM CM CG331 -0.10 ! CT3 OM O1 (-)
|
|
ATOM HM1 HGA3 0.09 ! HA | /
|
|
ATOM HM2 HGA3 0.09 ! HA H1--C1--C2
|
|
ATOM HM3 HGA3 0.09 ! HA | \\
|
|
ATOM O1 OG2D2 -0.76 ! OC | O2
|
|
ATOM O2 OG2D2 -0.76 ! OC H01--C0
|
|
GROUP ! | \
|
|
ATOM C0 CG331 -0.27 ! CT3 H02 H03
|
|
ATOM H01 HGA3 0.09 ! HA
|
|
ATOM H02 HGA3 0.09 ! HA
|
|
ATOM H03 HGA3 0.09 ! HA
|
|
BOND C1 H1 C1 OM C1 C0
|
|
BOND C1 C2 C2 O1
|
|
BOND C0 H01 C0 H02 C0 H03
|
|
BOND OM CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
DOUBLE C2 O2
|
|
IMPR C2 O2 O1 C1
|
|
IC C2 C1 OM CM 1.5370 107.76 -154.77 111.65 1.4194
|
|
IC OM C2 *C1 C0 1.4224 107.76 123.63 111.13 1.5565
|
|
IC OM C2 *C1 H1 1.4224 107.76 -117.54 106.67 1.1094
|
|
IC C1 OM CM HM1 1.4224 111.65 60.37 109.96 1.1106
|
|
IC HM1 OM *CM HM2 1.1106 109.96 -120.84 110.46 1.1094
|
|
IC HM1 OM *CM HM3 1.1106 109.96 119.38 109.38 1.1097
|
|
IC H1 C1 C2 O1 1.1094 106.67 177.14 118.57 1.2599
|
|
IC O1 C1 *C2 O2 1.2599 118.57 -179.67 117.64 1.2609
|
|
IC H1 C1 C0 H01 1.1094 109.13 -60.43 109.93 1.1106
|
|
IC H01 C1 *C0 H02 1.1106 109.93 -118.90 109.59 1.1115
|
|
IC H01 C1 *C0 H03 1.1106 109.93 120.54 111.13 1.1077
|
|
PATC FIRS NONE LAST NONE
|
|
!End new compounds from the sugar force field
|
|
|
|
!Special project, og, feb2008
|
|
RESI CUME 0.00 ! C9H12, Cumene (aka. isopropylbenzene), Olgun Guvench
|
|
GROUP
|
|
ATOM CA1 CG2R61 -0.115 ! HA1
|
|
ATOM HA1 HGR61 0.115 ! |
|
|
GROUP ! CA1
|
|
ATOM CA2 CG2R61 -0.115 ! // \
|
|
ATOM HA2 HGR61 0.115 ! HA6--CA6 CA2--HA2
|
|
GROUP ! | ||
|
|
ATOM CA3 CG2R61 -0.115 ! | ||
|
|
ATOM HA3 HGR61 0.115 ! HA5--CA5 CA3--HA3
|
|
GROUP ! \\ /
|
|
ATOM CA4 CG2R61 0.0 ! CA4
|
|
GROUP ! |
|
|
ATOM CA5 CG2R61 -0.115 ! |
|
|
ATOM HA5 HGR61 0.115 ! |
|
|
GROUP ! -------C4--------
|
|
ATOM CA6 CG2R61 -0.115 ! | | |
|
|
ATOM HA6 HGR61 0.115 ! | H41 |
|
|
GROUP ! H52-C5-H51 H31-C3-H32
|
|
ATOM C4 CG311 -0.09 ! | |
|
|
ATOM H41 HGA1 0.09 ! H53 H33
|
|
GROUP
|
|
ATOM C3 CG331 -0.27
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
BOND CA1 HA1
|
|
BOND CA1 CA2 CA2 HA2
|
|
BOND CA3 HA3 CA3 CA4
|
|
BOND CA5 HA5 CA5 CA6
|
|
BOND CA6 HA6
|
|
DOUBLE CA6 CA1 CA4 CA5 CA2 CA3
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND CA4 C4
|
|
BOND C3 C4
|
|
BOND C4 H41
|
|
BOND C4 C5
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
IC CA6 HA1 *CA1 CA2 1.4195 121.85 177.84 121.53 1.4194
|
|
IC HA1 CA1 CA2 CA3 1.0800 121.53 -178.93 121.60 1.3982
|
|
IC CA3 CA1 *CA2 HA2 1.3982 121.60 -179.91 119.41 1.0825
|
|
IC CA1 CA2 CA3 CA4 1.4194 121.60 0.43 120.92 1.4029
|
|
IC CA4 CA2 *CA3 HA3 1.4029 120.92 179.85 119.25 1.0788
|
|
IC HA1 CA1 CA6 CA5 1.0800 121.85 178.93 121.61 1.3985
|
|
IC CA5 CA1 *CA6 HA6 1.3985 121.61 179.93 119.45 1.0824
|
|
IC CA4 CA6 *CA5 HA5 1.4036 120.87 -179.85 119.09 1.0786
|
|
IC CA5 CA3 *CA4 C4 1.4036 118.40 179.75 120.23 1.5147
|
|
IC CA3 CA4 C4 C3 1.4029 120.23 0.00 109.64 1.5411
|
|
IC C3 CA4 *C4 C5 1.5411 109.64 -124.08 109.66 1.5411
|
|
IC C3 CA4 *C4 H41 1.5411 109.64 117.96 107.55 1.1143
|
|
IC CA4 C4 C3 H31 1.5147 109.64 176.65 110.17 1.1098
|
|
IC H31 C4 *C3 H32 1.1098 110.17 119.90 110.84 1.1103
|
|
IC H31 C4 *C3 H33 1.1098 110.17 -119.93 110.47 1.1115
|
|
IC CA4 C4 C5 H51 1.5147 109.66 -176.66 110.16 1.1098
|
|
IC H51 C4 *C5 H52 1.1098 110.16 119.93 110.47 1.1114
|
|
IC H51 C4 *C5 H53 1.1098 110.16 -119.89 110.84 1.1103
|
|
PATCHING FIRST NONE LAST NONE
|
|
|
|
RESI BSAT -1.00 ! C6H5O3S, Benzenesulfonate, Olgun Guvench
|
|
GROUP
|
|
ATOM S SG3O1 1.35 ! O1
|
|
ATOM O1 OG2P1 -0.65 ! |
|
|
ATOM O2 OG2P1 -0.65 ! O2--S--O3
|
|
ATOM O3 OG2P1 -0.65 ! |
|
|
ATOM CA1 CG2R61 -0.40 ! CA1
|
|
GROUP ! // \
|
|
ATOM CA2 CG2R61 -0.21 ! HA6--CA6 CA2--HA2
|
|
ATOM HA2 HGR61 0.21 ! | ||
|
|
GROUP ! | ||
|
|
ATOM CA3 CG2R61 -0.115 ! HA5--CA5 CA3--HA3
|
|
ATOM HA3 HGR61 0.115 ! \\ /
|
|
GROUP ! CA4
|
|
ATOM CA4 CG2R61 -0.115 ! |
|
|
ATOM HA4 HGR61 0.115 ! HA4
|
|
GROUP
|
|
ATOM CA5 CG2R61 -0.115
|
|
ATOM HA5 HGR61 0.115
|
|
GROUP
|
|
ATOM CA6 CG2R61 -0.21
|
|
ATOM HA6 HGR61 0.21
|
|
BOND S O1 S O2 S O3
|
|
BOND S CA1
|
|
BOND CA1 CA2 CA2 HA2
|
|
BOND CA3 HA3 CA3 CA4
|
|
BOND CA4 HA4
|
|
BOND CA5 HA5 CA5 CA6
|
|
BOND CA6 HA6
|
|
DOUBLE CA6 CA1 CA4 CA5 CA2 CA3
|
|
ACCEPTOR O1 S
|
|
ACCEPTOR O2 S
|
|
ACCEPTOR O3 S
|
|
IC O1 CA1 *S O2 1.4520 103.94 119.83 106.18 1.4544
|
|
IC O1 CA1 *S O3 1.4520 103.94 -119.70 105.93 1.4543
|
|
IC O1 S CA1 CA6 1.4520 103.94 -90.93 121.85 1.4195
|
|
IC CA6 S *CA1 CA2 1.4195 121.85 177.84 121.53 1.4194
|
|
IC S CA1 CA2 CA3 1.6322 121.53 -178.93 121.60 1.3982
|
|
IC CA3 CA1 *CA2 HA2 1.3982 121.60 -179.91 119.41 1.0825
|
|
IC CA1 CA2 CA3 CA4 1.4194 121.60 0.43 120.92 1.4029
|
|
IC CA4 CA2 *CA3 HA3 1.4029 120.92 179.85 119.25 1.0788
|
|
IC S CA1 CA6 CA5 1.6322 121.85 178.93 121.61 1.3985
|
|
IC CA5 CA1 *CA6 HA6 1.3985 121.61 179.93 119.45 1.0824
|
|
IC CA4 CA6 *CA5 HA5 1.4036 120.87 -179.85 119.09 1.0786
|
|
IC CA5 CA3 *CA4 HA4 1.4036 118.40 179.75 120.23 1.0800
|
|
PATCHING FIRST NONE LAST NONE
|
|
!End special project, og, feb2008
|
|
|
|
!Polli's bile acids, chayan, feb2008
|
|
RESI 2MPA 1.00 ! C8H17N2O, 2-Methyl Piperidine Amide
|
|
! Made in order to build Polli's compounds (Pablo)
|
|
GROUP
|
|
ATOM CG1 CG314 0.29
|
|
ATOM HG1 HGA1 0.09 ! HG21 HG22
|
|
ATOM NG2 NG3P2 -0.40 ! \ /
|
|
ATOM HG21 HGP2 0.32 ! OG HT (+1)NG2--CG3
|
|
ATOM HG22 HGP2 0.32 ! || | / \
|
|
ATOM CG3 CG324 0.20 ! CG---NT--CGT--CG1 CG4
|
|
ATOM HG31 HGA2 0.09 ! / \ /
|
|
ATOM HG32 HGA2 0.09 ! HM1--CM--HM3 CG6--CG5
|
|
GROUP ! |
|
|
ATOM CG4 CG321 -0.18 ! HM2
|
|
ATOM HG41 HGA2 0.09
|
|
ATOM HG42 HGA2 0.09 ! 2MPA
|
|
GROUP
|
|
ATOM CG5 CG321 -0.18
|
|
ATOM HG51 HGA2 0.09
|
|
ATOM HG52 HGA2 0.09
|
|
GROUP
|
|
ATOM CG6 CG321 -0.18
|
|
ATOM HG61 HGA2 0.09
|
|
ATOM HG62 HGA2 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51
|
|
ATOM NT NG2S1 -0.47
|
|
ATOM HT HGP1 0.47
|
|
GROUP
|
|
ATOM CGT CG321 -0.18
|
|
ATOM HGT1 HGA2 0.09
|
|
ATOM HGT2 HGA2 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3 CM CG
|
|
BOND CG OG CG NT NT HT
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 NG2
|
|
BOND NG2 HG21 NG2 HG22 NG2 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
IMPR CG CM NT OG
|
|
|
|
IC CM CG NT CGT 1.4784 116.17 178.50 125.70 1.4627
|
|
IC CG NT CGT HGT1 1.3412 125.70 -174.52 107.65 1.1160
|
|
IC HGT1 NT *CGT HGT2 1.1160 107.65 114.70 109.82 1.1155
|
|
IC HGT1 NT *CGT CG1 1.1160 107.65 -119.46 116.84 1.5494
|
|
IC NT CG CM HM1 1.3412 116.17 -62.83 110.69 1.1111
|
|
IC HM1 CG *CM HM2 1.1111 110.69 -119.06 109.32 1.1131
|
|
IC HM1 CG *CM HM3 1.1111 110.69 121.66 110.83 1.1107
|
|
IC CM NT *CG OG 1.4784 116.17 170.21 122.13 1.2240
|
|
IC OG CG NT HT 1.2240 122.13 175.26 115.36 0.9985
|
|
IC CG NT CGT CG1 1.3412 125.70 66.02 116.84 1.5494
|
|
IC NT CGT CG1 HG1 1.4627 116.84 36.30 109.99 1.1056
|
|
IC HG1 CGT *CG1 NG2 1.1056 109.99 -114.94 109.74 1.5010
|
|
IC HG1 CGT *CG1 CG6 1.1056 109.99 124.49 113.69 1.5350
|
|
IC CGT CG1 NG2 CG3 1.5494 109.74 176.09 115.30 1.5001
|
|
IC CG3 CG1 *NG2 HG21 1.5001 115.30 122.39 107.69 1.0058
|
|
IC CG3 CG1 *NG2 HG22 1.5001 115.30 -125.48 107.03 1.0184
|
|
IC CG1 NG2 CG3 CG4 1.5010 115.30 59.26 108.63 1.5313
|
|
IC CG4 NG2 *CG3 HG31 1.5313 108.63 122.04 105.77 1.1032
|
|
IC CG4 NG2 *CG3 HG32 1.5313 108.63 -121.53 105.49 1.1034
|
|
IC NG2 CG3 CG4 CG5 1.5001 108.63 -54.12 110.88 1.5394
|
|
IC CG5 CG3 *CG4 HG41 1.5394 110.88 120.82 109.89 1.1138
|
|
IC CG5 CG3 *CG4 HG42 1.5394 110.88 -121.31 109.72 1.1134
|
|
IC CG3 CG4 CG5 CG6 1.5313 110.88 54.58 111.72 1.5411
|
|
IC CG6 CG4 *CG5 HG51 1.5411 111.72 121.65 109.56 1.1147
|
|
IC CG6 CG4 *CG5 HG52 1.5411 111.72 -121.21 109.32 1.1144
|
|
IC CG5 CG1 *CG6 HG61 1.5411 110.92 -121.44 110.01 1.1127
|
|
IC CG5 CG1 *CG6 HG62 1.5411 110.92 120.54 109.46 1.1130
|
|
|
|
|
|
|
|
!Pablo's Compounds
|
|
RESI BPIP 1.00 ! C12H18N, Model compound for N-benzyl piperidine, cacha
|
|
GROUP
|
|
ATOM CB CG324 0.15
|
|
ATOM HB1 HGA2 0.09 ! C3---C2 CD1--CE1
|
|
ATOM HB2 HGA2 0.09 ! / \ // \\
|
|
ATOM N1 NG3P1 -0.40 ! C4 N1--CB--CZ CP
|
|
ATOM H1 HGP2 0.32 ! \ / \ __ /
|
|
ATOM C2 CG324 0.15 ! C5---C6 CD2--CE2
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09 ! BPIP
|
|
ATOM C6 CG324 0.15
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
GROUP
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.090
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND N1 H1 N1 C2 C2 H21 C2 H22
|
|
BOND C2 C3 C3 H31 C3 H32
|
|
BOND C3 C4 C4 H41 C4 H42
|
|
BOND C4 C5 C5 H51 C5 H52
|
|
BOND C5 C6 C6 H61 C6 H62 C6 N1
|
|
BOND N1 CB CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1
|
|
BOND CZ CD2 CD2 HD2 CD2 CE2 CE2 HE2
|
|
BOND CE1 CP CP HP CP CE2
|
|
|
|
IC C6 N1 C2 C3 1.5157 110.13 -60.42 110.11 1.5319
|
|
IC N1 C2 C3 C4 1.5157 110.11 57.37 110.44 1.5362
|
|
IC C2 C3 C4 C5 1.5319 110.44 -54.84 111.24 1.5362
|
|
IC C3 C4 C5 C6 1.5362 111.24 54.84 110.44 1.5319
|
|
IC C2 C6 *N1 CB 1.5157 110.13 135.82 116.61 1.5015
|
|
IC HB1 N1 *CB HB2 1.1028 107.08 -120.06 107.08 1.1028
|
|
IC HB1 N1 *CB CZ 1.1028 107.08 119.97 107.59 1.4889
|
|
IC HB1 CB N1 C6 1.1028 107.08 173.55 116.61 1.5157
|
|
IC C6 CB *N1 C2 1.5157 116.61 132.96 116.61 1.5157
|
|
IC C2 CB *N1 H1 1.5157 116.61 113.52 105.15 1.0496
|
|
IC C3 N1 *C2 H21 1.5319 110.11 121.51 105.72 1.1025
|
|
IC H21 N1 *C2 H22 1.1025 105.72 116.75 105.78 1.1018
|
|
IC C5 N1 *C6 H61 1.5319 110.11 121.75 105.78 1.1018
|
|
IC C5 N1 *C6 H62 1.5319 110.11 -121.51 105.72 1.1025
|
|
IC C4 C2 *C3 H31 1.5362 110.44 120.70 109.65 1.1137
|
|
IC H31 C2 *C3 H32 1.1137 109.65 118.12 110.23 1.1131
|
|
IC C5 C3 *C4 H41 1.5362 111.24 -121.82 109.83 1.1145
|
|
IC H41 C3 *C4 H42 1.1145 109.83 -117.39 109.30 1.1147
|
|
IC C4 C6 *C5 H51 1.5362 110.44 121.18 110.23 1.1131
|
|
IC C4 C6 *C5 H52 1.5362 110.44 -120.70 109.65 1.1137
|
|
IC C2 N1 CB CZ 1.5157 116.61 66.48 107.59 1.4889
|
|
IC N1 CB CZ CD2 1.5015 107.59 -92.75 120.51 1.4109
|
|
IC N1 CB CZ CD1 1.5015 107.59 92.75 120.51 1.4109
|
|
IC CD1 CD2 *CZ CB 1.4109 118.75 -174.60 120.51 1.4889
|
|
IC CD2 CZ CB HB1 1.4109 120.51 24.38 111.50 1.1028
|
|
IC CD2 CZ CB HB2 1.4109 120.51 150.12 111.50 1.1028
|
|
IC CB CZ CD1 CE1 1.4889 120.51 177.83 120.52 1.4001
|
|
IC CB CZ CD2 CE2 1.4889 120.51 -177.83 120.52 1.4001
|
|
IC CZ CD1 CE1 CP 1.4109 120.52 -1.31 120.00 1.3993
|
|
IC CD1 CE1 CP CE2 1.4001 120.00 -0.66 120.12 1.3993
|
|
IC CE1 CP CE2 CD2 1.3993 120.12 0.66 120.00 1.4001
|
|
IC CE1 CZ *CD1 HD1 1.4001 120.52 -179.79 120.55 1.0802
|
|
IC CE2 CZ *CD2 HD2 1.4001 120.52 179.79 120.55 1.0802
|
|
IC CP CD1 *CE1 HE1 1.3993 120.00 -179.18 120.30 1.0822
|
|
IC CP CD2 *CE2 HE2 1.3993 120.00 179.18 120.30 1.0822
|
|
IC CE1 CE2 *CP HP 1.3993 120.12 178.89 119.94 1.0821
|
|
|
|
|
|
PRES BPAB 1.00 ! C22H26N2O3 Gamma N-benzyl piperidine, alpha benzyl CDCA amide (010201P), cacha
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP ! OG CG3--CG3 CJ1--CK1
|
|
ATOM CG CG2O1 0.51 ! || / \ // \\
|
|
ATOM OG OG2D1 -0.51 ! CG---NT--CG4 NG1(+1) CY CQ
|
|
ATOM NT NG2S1 -0.47 ! / HT1 \ / \ / \ __ /
|
|
ATOM HT1 HGP1 0.47 ! CC3 CG5--CG6 CBG CJ2--CK2
|
|
GROUP ! \
|
|
ATOM CG4 CG311 -0.09 ! O24 CC2
|
|
ATOM HG4 HGA1 0.09 ! || /
|
|
GROUP ! H Me21 C22 C24 CC1 CD1--CE1
|
|
ATOM CG3 CG321 -0.18 ! | \ / \ / \ / \ // \\
|
|
ATOM HG31 HGA2 0.09 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP
|
|
ATOM HG32 HGA2 0.09 ! / \ | / || \ __ /
|
|
GROUP ! C11 C13---C17 OA1 CD2--CE2
|
|
ATOM CG2 CG324 0.15 ! Me19 | | |
|
|
ATOM HG21 HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM HG22 HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM NG1 NG3P1 -0.40 ! C2 C10 C8 C15
|
|
ATOM HG1 HGP2 0.32 ! | | |
|
|
ATOM CBG CG324 0.15 ! C3 C5 C7
|
|
ATOM HBG1 HGA2 0.09 ! / \ / \ / \
|
|
ATOM HBG2 HGA2 0.09 ! HO C4 C6 OH
|
|
ATOM CG6 CG324 0.15
|
|
ATOM HG61 HGA2 0.09 ! BPAB (010201P)
|
|
ATOM HG62 HGA2 0.09
|
|
GROUP
|
|
ATOM CG5 CG321 -0.18
|
|
ATOM HG51 HGA2 0.09
|
|
ATOM HG52 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.090
|
|
GROUP
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
GROUP
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
GROUP
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
GROUP
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
GROUP
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.00
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND NT CG4 CG4 HG4 CG4 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG1
|
|
BOND NG1 HG1 NG1 CBG NG1 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG4
|
|
BOND CBG HBG1 CBG HBG2 CBG CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND OA2 CB CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5234 109.38 -153.04 116.99 1.4484
|
|
IC HB1 CB OA2 CA 1.1167 112.82 -38.66 116.99 1.3347
|
|
IC HB2 CB OA2 CA 1.1142 108.54 -155.51 116.99 1.3347
|
|
IC CZ CB OA2 CA 1.5069 113.23 86.00 116.99 1.3347
|
|
IC CD2 CZ CB OA2 1.4041 120.59 -99.33 113.23 1.4484
|
|
IC CD1 CZ CB OA2 1.4045 119.58 76.21 113.23 1.4484
|
|
IC CD1 CD2 *CZ CB 1.4045 119.68 175.54 120.59 1.5069
|
|
IC CD2 CZ CB HB1 1.4041 120.59 27.27 109.20 1.1167
|
|
IC CD2 CZ CB HB2 1.4041 120.59 141.22 106.86 1.1142
|
|
IC CB CZ CD1 CE1 1.5069 119.58 -176.05 120.14 1.4008
|
|
IC CB CZ CD2 CE2 1.5069 120.59 175.62 120.15 1.4011
|
|
IC CZ CD1 CE1 CP 1.4045 120.14 0.56 119.98 1.4008
|
|
IC CD1 CE1 CP CE2 1.4008 119.98 -0.25 120.07 1.4012
|
|
IC CE1 CP CE2 CD2 1.4008 120.07 -0.13 119.97 1.4011
|
|
IC CE1 CZ *CD1 HD1 1.4008 120.14 179.88 120.03 1.0802
|
|
IC CE2 CZ *CD2 HD2 1.4011 120.15 -179.36 120.10 1.0785
|
|
IC CP CD1 *CE1 HE1 1.4008 119.98 -179.84 120.09 1.0803
|
|
IC CP CD2 *CE2 HE2 1.4012 119.97 179.92 120.22 1.0812
|
|
IC CE1 CE2 *CP HP 1.4008 120.07 179.63 119.91 1.0813
|
|
IC HT1 CG *NT CG4 1.0054 116.40 -172.83 124.61 1.4381
|
|
IC CG NT CG4 CG3 1.3416 124.61 170.00 110.67 1.5378
|
|
IC CG3 NT *CG4 HG4 1.5378 110.67 -117.93 107.34 1.1204
|
|
IC CG3 NT *CG4 CG5 1.5378 110.67 122.73 112.97 1.5408
|
|
IC NT CG4 CG3 CG2 1.4381 110.67 70.05 111.85 1.5352
|
|
IC CG4 CG2 *CG3 HG31 1.5378 111.85 121.71 109.54 1.1122
|
|
IC CG4 CG2 *CG3 HG32 1.5378 111.85 -120.95 109.60 1.1132
|
|
IC CG4 CG3 CG2 NG1 1.5378 111.85 55.34 111.06 1.5202
|
|
IC NG1 CG3 *CG2 HG21 1.5202 111.06 118.37 110.41 1.1001
|
|
IC NG1 CG3 *CG2 HG22 1.5202 111.06 -118.11 113.59 1.1007
|
|
IC CG3 CG2 NG1 CG6 1.5352 111.06 -56.33 110.73 1.5109
|
|
IC CG6 CG2 *NG1 HG1 1.5109 110.73 112.39 104.22 1.0469
|
|
IC CG6 CG2 *NG1 CBG 1.5109 110.73 -129.60 117.47 1.4972
|
|
IC CG2 CG3 CG4 CG5 1.5352 111.85 -54.87 109.15 1.5408
|
|
IC CG5 NG1 *CG6 HG61 1.5266 110.48 121.09 105.90 1.1028
|
|
IC CG5 NG1 *CG6 HG62 1.5266 110.48 -122.70 105.64 1.1023
|
|
IC CG6 CG4 *CG5 HG51 1.5266 111.10 121.26 109.77 1.1128
|
|
IC CG6 CG4 *CG5 HG52 1.5266 111.10 -122.01 109.21 1.1123
|
|
IC CG6 NG1 CBG HBG1 1.5109 111.45 -69.57 107.08 1.1032
|
|
IC HBG1 NG1 *CBG HBG2 1.1032 107.08 121.43 107.67 1.1023
|
|
IC CG2 NG1 CBG CY 1.5202 117.47 -60.45 105.98 1.4862
|
|
IC NG1 CBG CY CJ2 1.4972 105.98 -74.47 120.62 1.4104
|
|
IC NG1 CBG CY CJ1 1.4972 105.98 108.23 120.17 1.4090
|
|
IC CBG CY CJ1 CK1 1.4862 120.17 179.26 120.32 1.4003
|
|
IC CBG CY CJ2 CK2 1.4862 120.62 -179.21 120.29 1.4003
|
|
IC CY CJ1 CK1 CQ 1.4090 120.32 -0.80 120.02 1.3998
|
|
IC CJ1 CK1 CQ CK2 1.4003 120.02 -0.38 120.16 1.3998
|
|
IC CK1 CQ CK2 CJ2 1.3998 120.16 0.42 120.02 1.4003
|
|
IC CK1 CY *CJ1 HJ1 1.4003 120.32 179.90 120.54 1.0806
|
|
IC CK2 CY *CJ2 HJ2 1.4003 120.29 179.62 120.62 1.0803
|
|
IC CQ CJ1 *CK1 HK1 1.3998 120.02 -179.40 120.26 1.0821
|
|
IC CQ CJ2 *CK2 HK2 1.3998 120.02 179.37 120.29 1.0822
|
|
IC CK1 CK2 *CQ HQ 1.3998 120.16 179.20 119.92 1.0821
|
|
|
|
|
|
PRES BPAT 1.00 ! C19H28N2O3 Gamma N-benzyl piperidine, alpha tert.butyl CDCA amide (010101P), cacha
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP ! OG CG3--CG3 CJ1--CK1
|
|
ATOM CG CG2O1 0.51 ! || / \ // \\
|
|
ATOM OG OG2D1 -0.51 ! CG---NT--CG4 NG1(+1) CY CQ
|
|
ATOM NT NG2S1 -0.47 ! / HT1 \ / \ / \ __ /
|
|
ATOM HT1 HGP1 0.47 ! CC3 CG5--CG6 CBG CJ2--CK2
|
|
GROUP ! \
|
|
ATOM CG4 CG311 -0.09 ! O24 CC2
|
|
ATOM HG4 HGA1 0.09 ! || /
|
|
GROUP ! H Me21 C22 C24 CC1 CT1
|
|
ATOM CG3 CG321 -0.18 ! | \ / \ / \ / \ /
|
|
ATOM HG31 HGA2 0.09 ! C12 Me18 C20 C23 NH CA---OA2---CT--CT2
|
|
ATOM HG32 HGA2 0.09 ! / \ | / || \
|
|
GROUP ! C11 C13---C17 OA1 CT3
|
|
ATOM CG2 CG324 0.15 ! Me19 | | |
|
|
ATOM HG21 HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM HG22 HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM NG1 NG3P1 -0.40 ! C2 C10 C8 C15
|
|
ATOM HG1 HGP2 0.32 ! | | |
|
|
ATOM CBG CG324 0.15 ! C3 C5 C7
|
|
ATOM HBG1 HGA2 0.09 ! / \ / \ / \
|
|
ATOM HBG2 HGA2 0.09 ! HO C4 C6 OH
|
|
ATOM CG6 CG324 0.15
|
|
ATOM HG61 HGA2 0.09 ! BPAT (010101P)
|
|
ATOM HG62 HGA2 0.09
|
|
GROUP
|
|
ATOM CG5 CG321 -0.18
|
|
ATOM HG51 HGA2 0.09
|
|
ATOM HG52 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.090
|
|
GROUP
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
GROUP
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
GROUP
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
GROUP
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
GROUP
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CT CG301 -0.04
|
|
ATOM CT1 CG331 -0.27
|
|
ATOM HT11 HGA3 0.09
|
|
ATOM HT12 HGA3 0.09
|
|
ATOM HT13 HGA3 0.09
|
|
ATOM CT2 CG331 -0.27
|
|
ATOM HT21 HGA3 0.09
|
|
ATOM HT22 HGA3 0.09
|
|
ATOM HT23 HGA3 0.09
|
|
ATOM CT3 CG331 -0.27
|
|
ATOM HT31 HGA3 0.09
|
|
ATOM HT32 HGA3 0.09
|
|
ATOM HT33 HGA3 0.09
|
|
|
|
BOND NT CG4
|
|
BOND CG4 HG4 CG4 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG1
|
|
BOND NG1 HG1 NG1 CBG NG1 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG4
|
|
BOND CBG HBG1 CBG HBG2 CBG CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND OA2 CT
|
|
BOND CT CT1 CT1 HT11 CT1 HT12 CT1 HT13
|
|
BOND CT CT2 CT2 HT21 CT2 HT22 CT2 HT23
|
|
BOND CT CT3 CT3 HT31 CT3 HT32 CT3 HT33
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CT 1.5234 109.10 -173.96 122.03 1.4239
|
|
IC CT1 CT OA2 CA 1.5352 110.85 62.78 122.03 1.3222
|
|
IC CT2 CT OA2 CA 1.5347 111.07 -62.73 122.03 1.3222
|
|
IC CT3 CT OA2 CA 1.5307 105.00 179.91 122.03 1.3222
|
|
IC HT11 CT1 CT OA2 1.1112 109.61 171.34 110.85 1.4239
|
|
IC HT12 CT1 CT OA2 1.1067 111.59 -69.34 110.85 1.4239
|
|
IC HT13 CT1 CT OA2 1.1101 110.52 52.23 110.85 1.4239
|
|
IC HT21 CT2 CT OA2 1.1108 109.79 -171.93 111.07 1.4239
|
|
IC HT22 CT2 CT OA2 1.1080 111.70 68.38 111.07 1.4239
|
|
IC HT23 CT2 CT OA2 1.1104 110.28 -52.79 111.07 1.4239
|
|
IC HT31 CT3 CT OA2 1.1107 110.25 179.66 105.00 1.4239
|
|
IC HT32 CT3 CT OA2 1.1106 110.46 60.01 105.00 1.4239
|
|
IC HT33 CT3 CT OA2 1.1099 110.69 -60.47 105.00 1.4239
|
|
IC HT1 CG *NT CG4 1.0045 117.45 -173.12 124.06 1.4390
|
|
IC CG NT CG4 CG3 1.3436 124.06 168.56 110.90 1.5381
|
|
IC CG3 NT *CG4 HG4 1.5381 110.90 -117.89 107.42 1.1207
|
|
IC CG3 NT *CG4 CG5 1.5381 110.90 122.85 112.85 1.5408
|
|
IC NT CG4 CG3 CG2 1.4390 110.90 70.34 111.99 1.5350
|
|
IC CG4 CG2 *CG3 HG31 1.5381 111.99 121.82 109.60 1.1121
|
|
IC CG4 CG2 *CG3 HG32 1.5381 111.99 -120.93 109.55 1.1133
|
|
IC CG4 CG3 CG2 NG1 1.5381 111.99 55.21 111.05 1.5200
|
|
IC NG1 CG3 *CG2 HG21 1.5200 111.05 118.37 110.38 1.1001
|
|
IC NG1 CG3 *CG2 HG22 1.5200 111.05 -118.12 113.66 1.1004
|
|
IC CG3 CG2 NG1 CG6 1.5350 111.05 -56.35 110.70 1.5109
|
|
IC CG6 CG2 *NG1 HG1 1.5109 110.70 112.41 104.22 1.0468
|
|
IC CG6 CG2 *NG1 CBG 1.5109 110.70 -129.56 117.44 1.4972
|
|
IC CG2 CG3 CG4 CG5 1.5350 111.99 -54.61 109.17 1.5408
|
|
IC CG5 NG1 *CG6 HG61 1.5267 110.50 121.09 105.89 1.1029
|
|
IC CG5 NG1 *CG6 HG62 1.5267 110.50 -122.70 105.62 1.1023
|
|
IC CG6 CG4 *CG5 HG51 1.5267 111.14 121.28 109.72 1.1128
|
|
IC CG6 CG4 *CG5 HG52 1.5267 111.14 -122.01 109.20 1.1124
|
|
IC CG6 NG1 CBG HBG1 1.5109 111.46 -69.49 107.08 1.1032
|
|
IC HBG1 NG1 *CBG HBG2 1.1032 107.08 121.42 107.67 1.1023
|
|
IC CG2 NG1 CBG CY 1.5200 117.44 -60.42 105.99 1.4862
|
|
IC NG1 CBG CY CJ2 1.4972 105.99 -74.52 120.62 1.4104
|
|
IC NG1 CBG CY CJ1 1.4972 105.99 108.18 120.17 1.4090
|
|
IC CBG CY CJ1 CK1 1.4862 120.17 179.26 120.32 1.4003
|
|
IC CBG CY CJ2 CK2 1.4862 120.62 -179.21 120.29 1.4003
|
|
IC CY CJ1 CK1 CQ 1.4090 120.32 -0.80 120.02 1.3998
|
|
IC CJ1 CK1 CQ CK2 1.4003 120.02 -0.38 120.16 1.3998
|
|
IC CK1 CQ CK2 CJ2 1.3998 120.16 0.42 120.02 1.4003
|
|
IC CK1 CY *CJ1 HJ1 1.4003 120.32 179.88 120.54 1.0806
|
|
IC CK2 CY *CJ2 HJ2 1.4003 120.29 179.63 120.62 1.0803
|
|
IC CQ CJ1 *CK1 HK1 1.3998 120.02 -179.41 120.26 1.0821
|
|
IC CQ CJ2 *CK2 HK2 1.3998 120.02 179.38 120.29 1.0822
|
|
IC CK1 CK2 *CQ HQ 1.3998 120.16 179.21 119.92 1.0821
|
|
|
|
|
|
PRES GBP 1.00 ! C13H18N2O Gamma N-benzyl piperidine CDCA amide (01OH01), cacha
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP ! OG CG3--CG3 CJ1--CK1
|
|
ATOM CG CG2O1 0.51 ! || / \ // \\
|
|
ATOM OG OG2D1 -0.51 ! CG---NT--CG4 NG1(+1) CY CQ
|
|
ATOM NT NG2S1 -0.47 ! / HT1 \ / \ / \ __ /
|
|
ATOM HT1 HGP1 0.47 ! CC3 CG5--CG6 CBG CJ2--CK2
|
|
GROUP ! \
|
|
ATOM CG4 CG311 -0.09 ! O24 CC2
|
|
ATOM HG4 HGA1 0.09 ! || /
|
|
GROUP ! H Me21 C22 C24 CC1
|
|
ATOM CG3 CG321 -0.18 ! | \ / \ / \ / \
|
|
ATOM HG31 HGA2 0.09 ! C12 Me18 C20 C23 NH CA---OA2
|
|
ATOM HG32 HGA2 0.09 ! / \ | / ||
|
|
GROUP ! C11 C13---C17 OA1
|
|
ATOM CG2 CG324 0.15 ! Me19 | | |
|
|
ATOM HG21 HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM HG22 HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM NG1 NG3P1 -0.40 ! C2 C10 C8 C15
|
|
ATOM HG1 HGP2 0.32 ! | | |
|
|
ATOM CBG CG324 0.15 ! C3 C5 C7
|
|
ATOM HBG1 HGA2 0.09 ! / \ / \ / \
|
|
ATOM HBG2 HGA2 0.09 ! HO C4 C6 OH
|
|
ATOM CG6 CG324 0.15
|
|
ATOM HG61 HGA2 0.09 ! GBP (01OH01)
|
|
ATOM HG62 HGA2 0.09
|
|
GROUP
|
|
ATOM CG5 CG321 -0.18
|
|
ATOM HG51 HGA2 0.09
|
|
ATOM HG52 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.090
|
|
GROUP
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
GROUP
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
GROUP
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
GROUP
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
GROUP
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
|
|
BOND NT CG4
|
|
BOND CG4 HG4 CG4 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG1
|
|
BOND NG1 HG1 NG1 CBG NG1 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG4
|
|
BOND CBG HBG1 CBG HBG2 CBG CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
|
|
IC HT1 CG *NT CG4 1.0266 118.64 -178.12 121.63 1.4492
|
|
IC CG NT CG4 CG3 1.3473 121.63 69.87 112.24 1.5369
|
|
IC CG3 NT *CG4 HG4 1.5369 112.24 -119.04 107.41 1.1206
|
|
IC CG3 NT *CG4 CG5 1.5369 112.24 122.72 113.59 1.5392
|
|
IC NT CG4 CG3 CG2 1.4492 112.24 63.89 110.04 1.5253
|
|
IC CG4 CG2 *CG3 HG31 1.5369 110.04 120.66 109.41 1.1118
|
|
IC CG4 CG2 *CG3 HG32 1.5369 110.04 -121.42 110.77 1.1110
|
|
IC CG4 CG3 CG2 NG1 1.5369 110.04 61.26 111.15 1.5205
|
|
IC NG1 CG3 *CG2 HG21 1.5205 111.15 118.11 110.13 1.0998
|
|
IC NG1 CG3 *CG2 HG22 1.5205 111.15 -118.76 113.26 1.0984
|
|
IC CG3 CG2 NG1 CG6 1.5253 111.15 -51.59 113.22 1.5195
|
|
IC CG6 CG2 *NG1 HG1 1.5195 113.22 114.22 104.34 1.0416
|
|
IC CG6 CG2 *NG1 CBG 1.5195 113.22 -126.12 117.02 1.4977
|
|
IC CG2 CG3 CG4 CG5 1.5253 110.04 -62.01 107.88 1.5392
|
|
IC CG5 NG1 *CG6 HG61 1.5363 113.88 122.63 105.32 1.1016
|
|
IC CG5 NG1 *CG6 HG62 1.5363 113.88 -123.87 104.60 1.0916
|
|
IC CG6 CG4 *CG5 HG51 1.5363 113.37 121.63 109.05 1.1130
|
|
IC CG6 CG4 *CG5 HG52 1.5363 113.37 -121.40 108.53 1.1122
|
|
IC CG6 NG1 CBG HBG1 1.5195 107.66 -53.18 106.80 1.1054
|
|
IC HBG1 NG1 *CBG HBG2 1.1054 106.80 120.32 107.39 1.1012
|
|
IC CG2 NG1 CBG CY 1.5205 117.02 -43.82 108.23 1.4811
|
|
IC NG1 CBG CY CJ2 1.4977 108.23 -74.54 121.06 1.4098
|
|
IC NG1 CBG CY CJ1 1.4977 108.23 108.39 119.67 1.4082
|
|
IC CBG CY CJ1 CK1 1.4811 119.67 177.88 120.36 1.3993
|
|
IC CBG CY CJ2 CK2 1.4811 121.06 -178.43 120.27 1.4006
|
|
IC CY CJ1 CK1 CQ 1.4082 120.36 0.02 120.02 1.4003
|
|
IC CJ1 CK1 CQ CK2 1.3993 120.02 -0.22 120.13 1.4003
|
|
IC CK1 CQ CK2 CJ2 1.4003 120.13 -0.37 120.00 1.4006
|
|
IC CK1 CY *CJ1 HJ1 1.3993 120.36 -179.98 119.89 1.0829
|
|
IC CK2 CY *CJ2 HJ2 1.4006 120.27 179.99 120.44 1.0799
|
|
IC CQ CJ1 *CK1 HK1 1.4003 120.02 179.98 119.90 1.0816
|
|
IC CQ CJ2 *CK2 HK2 1.4003 120.00 179.79 119.85 1.0816
|
|
IC CK1 CK2 *CQ HQ 1.4003 120.13 -179.96 120.17 1.0809
|
|
|
|
|
|
PRES 3MSB 1.00 ! C16H22N2O3 (010206(S)D), cacha
|
|
! This compound has 3-methylamine piperidine at gamma position
|
|
! and benzyl at alpha position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51
|
|
ATOM NT NG2S1 -0.47
|
|
ATOM HT1 HGP1 0.47 ! HG31 HG32
|
|
GROUP ! \ /
|
|
ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1)
|
|
ATOM HGT1 HGA2 0.09 ! || / \
|
|
ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4
|
|
GROUP ! / HT1 \ /
|
|
ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5
|
|
ATOM HG1 HGA1 0.09 ! \
|
|
GROUP ! O24 CC2
|
|
ATOM CG2 CG324 0.20 ! || /
|
|
ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 CD1--CE1
|
|
ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ // \\
|
|
ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP
|
|
ATOM HG31 HGP2 0.32 ! / \ | / || \ __ /
|
|
ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1 CD2--CE2
|
|
ATOM CG4 CG324 0.20 ! Me19 | | |
|
|
ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM HG42 HGA2 0.09 ! / \|/ \ / \ /
|
|
GROUP ! C2 C10 C8 C15
|
|
ATOM CG5 CG321 -0.18 ! | | |
|
|
ATOM HG51 HGA2 0.09 ! C3 C5 C7
|
|
ATOM HG52 HGA2 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM CG6 CG321 -0.18
|
|
ATOM HG61 HGA2 0.09 ! 3MSB (010206(S)D)
|
|
ATOM HG62 HGA2 0.09
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.00
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG3
|
|
BOND NG3 HG31 NG3 HG32 NG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
BOND OA2 CB CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5242 109.43 -175.98 116.64 1.4476
|
|
IC CA OA2 CB HB1 1.3349 116.64 -66.79 110.19 1.1154
|
|
IC CA OA2 CB CZ 1.3349 116.64 173.93 113.76 1.5066
|
|
IC CA OA2 CB HB2 1.3349 116.64 52.26 110.81 1.1160
|
|
IC OA2 CB CZ CD2 1.4476 113.76 -121.85 121.23 1.4061
|
|
IC OA2 CB CZ CD1 1.4476 113.76 58.24 119.30 1.4048
|
|
IC CD1 CD2 *CZ CB 1.4048 119.46 -179.91 121.23 1.5066
|
|
IC CD2 CZ CB HB1 1.4061 121.23 116.69 106.33 1.1154
|
|
IC CD2 CZ CB HB2 1.4061 121.23 1.46 107.82 1.1160
|
|
IC CB CZ CD1 CE1 1.5066 119.30 179.43 120.30 1.4015
|
|
IC CB CZ CD2 CE2 1.5066 121.23 -179.39 120.20 1.4017
|
|
IC CZ CD1 CE1 CP 1.4048 120.30 -0.06 119.94 1.4007
|
|
IC CD1 CE1 CP CE2 1.4015 119.94 0.59 120.09 1.4005
|
|
IC CE1 CP CE2 CD2 1.4007 120.09 -0.55 120.00 1.4017
|
|
IC CE1 CZ *CD1 HD1 1.4015 120.30 -179.46 119.80 1.0800
|
|
IC CE2 CZ *CD2 HD2 1.4017 120.20 179.33 120.22 1.0796
|
|
IC CP CD1 *CE1 HE1 1.4007 119.94 -179.52 120.13 1.0809
|
|
IC CP CD2 *CE2 HE2 1.4005 120.00 179.30 120.26 1.0816
|
|
IC CE1 CE2 *CP HP 1.4007 120.09 -179.58 119.77 1.0816
|
|
IC OG CG NT CGT 1.2239 122.72 8.77 127.00 1.4536
|
|
IC CG NT CGT HGT1 1.3478 127.00 -166.41 108.33 1.1149
|
|
IC HGT1 NT *CGT HGT2 1.1149 108.33 -115.07 108.53 1.1163
|
|
IC HGT1 NT *CGT CG1 1.1149 108.33 122.64 117.09 1.5521
|
|
IC NT CGT CG1 HG1 1.4536 117.09 69.36 107.48 1.1153
|
|
IC HG1 CGT *CG1 CG2 1.1153 107.48 -120.14 111.66 1.5358
|
|
IC HG1 CGT *CG1 CG6 1.1153 107.48 117.07 111.60 1.5466
|
|
IC CGT CG1 CG2 NG3 1.5521 111.66 179.38 109.85 1.5116
|
|
IC NG3 CG1 *CG2 HG21 1.5116 109.85 117.59 112.64 1.1015
|
|
IC NG3 CG1 *CG2 HG22 1.5116 109.85 -116.95 113.19 1.1017
|
|
IC CG1 CG2 NG3 CG4 1.5358 109.85 58.38 113.58 1.5084
|
|
IC CG4 CG2 *NG3 HG31 1.5084 113.58 124.95 110.23 1.0062
|
|
IC CG4 CG2 *NG3 HG32 1.5084 113.58 -119.78 107.15 1.0101
|
|
IC CG2 NG3 CG4 CG5 1.5116 113.58 -56.76 109.83 1.5314
|
|
IC CG5 NG3 *CG4 HG41 1.5314 109.83 121.43 105.28 1.1036
|
|
IC CG5 NG3 *CG4 HG42 1.5314 109.83 -122.30 105.71 1.1029
|
|
IC NG3 CG4 CG5 CG6 1.5084 109.83 54.36 110.96 1.5395
|
|
IC CG6 CG4 *CG5 HG51 1.5395 110.96 121.27 109.75 1.1134
|
|
IC CG6 CG4 *CG5 HG52 1.5395 110.96 -120.76 109.94 1.1139
|
|
IC CG5 CG1 *CG6 HG61 1.5395 111.48 -121.73 109.49 1.1129
|
|
IC CG5 CG1 *CG6 HG62 1.5395 111.48 120.99 109.18 1.1142
|
|
|
|
|
|
PRES 3MPS 1.00 ! C7H14N2O (01OH06(S)D), cacha
|
|
! This compound has 3-methylamine piperidine at gamma position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51
|
|
ATOM NT NG2S1 -0.47
|
|
ATOM HT1 HGP1 0.47 ! HG31 HG32
|
|
GROUP ! \ /
|
|
ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1)
|
|
ATOM HGT1 HGA2 0.09 ! || / \
|
|
ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4
|
|
GROUP ! / HT1 \ /
|
|
ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5
|
|
ATOM HG1 HGA1 0.09 ! \
|
|
GROUP ! O24 CC2
|
|
ATOM CG2 CG324 0.20 ! || /
|
|
ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1
|
|
ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \
|
|
ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2
|
|
ATOM HG31 HGP2 0.32 ! / \ | / ||
|
|
ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1
|
|
ATOM CG4 CG324 0.20 ! Me19 | | |
|
|
ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM HG42 HGA2 0.09 ! / \|/ \ / \ /
|
|
GROUP ! C2 C10 C8 C15
|
|
ATOM CG5 CG321 -0.18 ! | | |
|
|
ATOM HG51 HGA2 0.09 ! C3 C5 C7
|
|
ATOM HG52 HGA2 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM CG6 CG321 -0.18
|
|
ATOM HG61 HGA2 0.09 ! 3MPS (01OH06(S)D)
|
|
ATOM HG62 HGA2 0.09
|
|
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG3
|
|
BOND NG3 HG31 NG3 HG32 NG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
|
|
IC OG CG NT CGT 1.2256 121.47 0.79 124.59 1.4530
|
|
IC CG NT CGT HGT1 1.3392 124.59 149.80 107.85 1.1137
|
|
IC HGT1 NT *CGT HGT2 1.1137 107.85 -116.73 111.18 1.1160
|
|
IC HGT1 NT *CGT CG1 1.1137 107.85 120.07 112.47 1.5501
|
|
IC NT CGT CG1 HG1 1.4530 112.47 83.79 108.38 1.1140
|
|
IC HG1 CGT *CG1 CG2 1.1140 108.38 -117.58 107.80 1.5302
|
|
IC HG1 CGT *CG1 CG6 1.1140 108.38 121.37 112.80 1.5449
|
|
IC CGT CG1 CG2 NG3 1.5501 107.80 -170.55 116.62 1.5027
|
|
IC NG3 CG1 *CG2 HG21 1.5027 116.62 118.47 110.90 1.1061
|
|
IC NG3 CG1 *CG2 HG22 1.5027 116.62 -118.49 111.67 1.1051
|
|
IC CG1 CG2 NG3 CG4 1.5302 116.62 51.23 112.51 1.4981
|
|
IC CG4 CG2 *NG3 HG31 1.4981 112.51 122.69 105.66 1.0135
|
|
IC CG4 CG2 *NG3 HG32 1.4981 112.51 -123.39 108.44 1.0051
|
|
IC CG2 NG3 CG4 CG5 1.5027 112.51 -54.57 109.73 1.5348
|
|
IC CG5 NG3 *CG4 HG41 1.5348 109.73 121.15 105.11 1.1047
|
|
IC CG5 NG3 *CG4 HG42 1.5348 109.73 -122.63 105.65 1.1024
|
|
IC NG3 CG4 CG5 CG6 1.4981 109.73 58.52 111.11 1.5422
|
|
IC CG6 CG4 *CG5 HG51 1.5422 111.11 120.57 109.36 1.1130
|
|
IC CG6 CG4 *CG5 HG52 1.5422 111.11 -121.30 110.16 1.1129
|
|
IC CG5 CG1 *CG6 HG61 1.5422 112.06 -120.86 108.98 1.1136
|
|
IC CG5 CG1 *CG6 HG62 1.5422 112.06 122.05 109.12 1.1131
|
|
|
|
|
|
PRES 2MRB 1.00 ! C16H22N2O3 (010207(R)D), cacha
|
|
! This compound has 2-methylamine piperidine at gamma position
|
|
! and benzyl at alpha position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51 ! HG21 HG22
|
|
ATOM OG OG2D1 -0.51 ! \ /
|
|
ATOM NT NG2S1 -0.47 ! OG (+1)NG2--CG3
|
|
ATOM HT1 HGP1 0.47 ! || / \
|
|
GROUP ! CG---NT--CGT--CG1 CG4
|
|
ATOM CGT CG321 -0.18 ! / HT1 \ /
|
|
ATOM HGT1 HGA2 0.09 ! CC3 CG6--CG5
|
|
ATOM HGT2 HGA2 0.09 ! \
|
|
GROUP ! O24 CC2
|
|
ATOM CG1 CG314 0.29 ! || /
|
|
ATOM HG1 HGA1 0.09 ! H Me21 C22 C24 CC1 CD1--CE1
|
|
ATOM NG2 NG3P2 -0.40 ! | \ / \ / \ / \ // \\
|
|
ATOM HG21 HGP2 0.32 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP
|
|
ATOM HG22 HGP2 0.32 ! / \ | / || \ __ /
|
|
ATOM CG3 CG324 0.20 ! C11 C13---C17 OA1 CD2--CE2
|
|
ATOM HG31 HGA2 0.09 ! Me19 | | |
|
|
ATOM HG32 HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CG4 CG321 -0.18 ! C2 C10 C8 C15
|
|
ATOM HG41 HGA2 0.09 ! | | |
|
|
ATOM HG42 HGA2 0.09 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CG5 CG321 -0.18 ! HO C4 C6 OH
|
|
ATOM HG51 HGA2 0.09
|
|
ATOM HG52 HGA2 0.09 ! 2MRB (010207(R)D)
|
|
GROUP
|
|
ATOM CG6 CG321 -0.18
|
|
ATOM HG61 HGA2 0.09
|
|
ATOM HG62 HGA2 0.09
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.00
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 NG2
|
|
BOND NG2 HG21 NG2 HG22 NG2 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
BOND OA2 CB CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5251 109.19 -176.53 116.84 1.4475
|
|
IC CA OA2 CB HB1 1.3348 116.84 -68.03 110.09 1.1153
|
|
IC CA OA2 CB CZ 1.3348 116.84 172.79 113.76 1.5068
|
|
IC CA OA2 CB HB2 1.3348 116.84 51.08 110.88 1.1157
|
|
IC OA2 CB CZ CD2 1.4475 113.76 -124.12 121.29 1.4063
|
|
IC OA2 CB CZ CD1 1.4475 113.76 56.05 119.26 1.4048
|
|
IC CD1 CD2 *CZ CB 1.4048 119.45 -179.83 121.29 1.5068
|
|
IC CD2 CZ CB HB1 1.4063 121.29 114.56 106.29 1.1153
|
|
IC CD2 CZ CB HB2 1.4063 121.29 -0.72 107.81 1.1157
|
|
IC CB CZ CD1 CE1 1.5068 119.26 179.46 120.31 1.4013
|
|
IC CB CZ CD2 CE2 1.5068 121.29 -179.43 120.20 1.4018
|
|
IC CZ CD1 CE1 CP 1.4048 120.31 -0.08 119.94 1.4006
|
|
IC CD1 CE1 CP CE2 1.4013 119.94 0.52 120.09 1.4005
|
|
IC CE1 CP CE2 CD2 1.4006 120.09 -0.49 119.99 1.4018
|
|
IC CE1 CZ *CD1 HD1 1.4013 120.31 -179.47 119.81 1.0801
|
|
IC CE2 CZ *CD2 HD2 1.4018 120.20 179.31 120.24 1.0794
|
|
IC CP CD1 *CE1 HE1 1.4006 119.94 -179.52 120.12 1.0810
|
|
IC CP CD2 *CE2 HE2 1.4005 119.99 179.29 120.29 1.0816
|
|
IC CE1 CE2 *CP HP 1.4006 120.09 -179.60 119.79 1.0814
|
|
IC OG CG NT CGT 1.2258 121.77 -9.07 126.25 1.4608
|
|
IC CG NT CGT HGT1 1.3453 126.25 -63.13 109.68 1.1149
|
|
IC HGT1 NT *CGT HGT2 1.1149 109.68 -114.42 107.29 1.1157
|
|
IC HGT1 NT *CGT CG1 1.1149 109.68 125.80 116.89 1.5520
|
|
IC NT CGT CG1 HG1 1.4608 116.89 35.97 109.62 1.1148
|
|
IC HG1 CGT *CG1 NG2 1.1148 109.62 -115.37 110.19 1.4997
|
|
IC HG1 CGT *CG1 CG6 1.1148 109.62 123.79 114.12 1.5387
|
|
IC CGT CG1 NG2 CG3 1.5520 110.19 177.33 115.54 1.5017
|
|
IC CG3 CG1 *NG2 HG21 1.5017 115.54 122.50 107.57 1.0057
|
|
IC CG3 CG1 *NG2 HG22 1.5017 115.54 -125.48 106.76 1.0184
|
|
IC CG1 NG2 CG3 CG4 1.4997 115.54 58.81 109.20 1.5329
|
|
IC CG4 NG2 *CG3 HG31 1.5329 109.20 122.16 105.67 1.1031
|
|
IC CG4 NG2 *CG3 HG32 1.5329 109.20 -121.59 105.38 1.1034
|
|
IC NG2 CG3 CG4 CG5 1.5017 109.20 -54.65 110.62 1.5388
|
|
IC CG5 CG3 *CG4 HG41 1.5388 110.62 120.78 109.91 1.1136
|
|
IC CG5 CG3 *CG4 HG42 1.5388 110.62 -121.22 109.75 1.1132
|
|
IC CG3 CG4 CG5 CG6 1.5329 110.62 54.76 111.04 1.5388
|
|
IC CG6 CG4 *CG5 HG51 1.5388 111.04 121.50 109.70 1.1146
|
|
IC CG6 CG4 *CG5 HG52 1.5388 111.04 -121.04 109.48 1.1142
|
|
IC CG5 CG1 *CG6 HG61 1.5388 112.23 -121.77 109.64 1.1131
|
|
IC CG5 CG1 *CG6 HG62 1.5388 112.23 120.96 109.15 1.1133
|
|
|
|
|
|
PRES 2MPR 1.00 ! C7H14N2O (01OH07(R)D), cacha
|
|
! This compound has 3-methylamine piperidine at gamma position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51
|
|
ATOM NT NG2S1 -0.47 ! HG31 HG32
|
|
ATOM HT1 HGP1 0.47 ! \ /
|
|
GROUP ! OG (+1) NG2--CG3
|
|
ATOM CGT CG321 -0.18 ! || / \
|
|
ATOM HGT1 HGA2 0.09 ! CG---NT--CGT--CG1 CG4
|
|
ATOM HGT2 HGA2 0.09 ! / HT1 \ /
|
|
GROUP ! CC3 CG6--CG5
|
|
ATOM CG1 CG314 0.29 ! \
|
|
ATOM HG1 HGA1 0.09 ! O24 CC2
|
|
ATOM NG2 NG3P2 -0.40 ! || /
|
|
ATOM HG21 HGP2 0.32 ! H Me21 C22 C24 CC1
|
|
ATOM HG22 HGP2 0.32 ! | \ / \ / \ / \
|
|
ATOM CG3 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2
|
|
ATOM HG31 HGA2 0.09 ! / \ | / ||
|
|
ATOM HG32 HGA2 0.09 ! C11 C13---C17 OA1
|
|
GROUP ! Me19 | | |
|
|
ATOM CG4 CG321 -0.18 ! C1 | C9 C14 C16
|
|
ATOM HG41 HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM HG42 HGA2 0.09 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM CG5 CG321 -0.18 ! C3 C5 C7
|
|
ATOM HG51 HGA2 0.09 ! / \ / \ / \
|
|
ATOM HG52 HGA2 0.09 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM CG6 CG321 -0.18 ! 2MPR (01OH07(R)D)
|
|
ATOM HG61 HGA2 0.09
|
|
ATOM HG62 HGA2 0.09
|
|
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 NG2
|
|
BOND NG2 HG21 NG2 HG22 NG2 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
|
|
IC OG CG NT CGT 1.2249 120.85 2.25 124.27 1.4568
|
|
IC CG NT CGT HGT1 1.3396 124.27 30.47 110.37 1.1163
|
|
IC HGT1 NT *CGT HGT2 1.1163 110.37 -116.64 108.59 1.1139
|
|
IC HGT1 NT *CGT CG1 1.1163 110.37 122.29 114.28 1.5472
|
|
IC NT CGT CG1 HG1 1.4568 114.28 59.06 109.88 1.1157
|
|
IC HG1 CGT *CG1 NG2 1.1157 109.88 -114.17 109.66 1.4973
|
|
IC HG1 CGT *CG1 CG6 1.1157 109.88 124.35 113.41 1.5401
|
|
IC CGT CG1 NG2 CG3 1.5472 109.66 -178.06 116.32 1.5005
|
|
IC CG3 CG1 *NG2 HG21 1.5005 116.32 127.76 109.81 1.0015
|
|
IC CG3 CG1 *NG2 HG22 1.5005 116.32 -119.58 107.88 1.0283
|
|
IC CG1 NG2 CG3 CG4 1.4973 116.32 55.95 110.16 1.5319
|
|
IC CG4 NG2 *CG3 HG31 1.5319 110.16 123.18 105.12 1.1032
|
|
IC CG4 NG2 *CG3 HG32 1.5319 110.16 -121.78 104.60 1.1046
|
|
IC NG2 CG3 CG4 CG5 1.5005 110.16 -54.81 110.24 1.5379
|
|
IC CG5 CG3 *CG4 HG41 1.5379 110.24 120.63 109.71 1.1131
|
|
IC CG5 CG3 *CG4 HG42 1.5379 110.24 -121.15 109.61 1.1124
|
|
IC CG3 CG4 CG5 CG6 1.5319 110.24 56.12 110.68 1.5379
|
|
IC CG6 CG4 *CG5 HG51 1.5379 110.68 121.42 109.84 1.1137
|
|
IC CG6 CG4 *CG5 HG52 1.5379 110.68 -120.66 109.46 1.1142
|
|
IC CG5 CG1 *CG6 HG61 1.5379 112.67 -121.48 109.11 1.1130
|
|
IC CG5 CG1 *CG6 HG62 1.5379 112.67 121.55 108.86 1.1125
|
|
|
|
|
|
|
|
!End of Pablo's compounds
|
|
!Start of Rana's and Swan's compounds
|
|
|
|
RESI 2AMP 0.00 ! C7H8N2O, 2-acetamide pyridine, cacha
|
|
! Made in order to build Polli's compounds (Rana & Swan)
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
GROUP
|
|
ATOM CE1 CG2R64 0.600 ! O NZ---CE2
|
|
GROUP ! || // \\
|
|
ATOM CD1 CG2R61 -0.115 ! CM--C--NE--CE1 CD2
|
|
ATOM HD1 HGR61 0.115 ! | \ ___ /
|
|
GROUP ! HE CD1---CG
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM HE2 HGR62 0.120 ! 2AMP
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115
|
|
GROUP
|
|
ATOM NE NG2S1 -0.620
|
|
ATOM HE HGP1 0.320
|
|
ATOM C CG2O1 0.550
|
|
ATOM O OG2D1 -0.550
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CG HG CG CD1 CD1 HD1 CD1 CE1 CE1 NZ
|
|
BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CG
|
|
BOND CE1 NE NE HE NE C C O
|
|
BOND C CM CM HM1 CM HM2 CM HM3
|
|
IMPR C CM NE O
|
|
IMPR CE1 CD1 NZ NE
|
|
|
|
IC CG CD1 CE1 NZ 1.4062 118.77 0.00 121.31 1.3330
|
|
IC CD1 CE1 NZ CE2 1.4051 121.31 0.00 120.60 1.3284
|
|
IC CE1 NZ CE2 CD2 1.3330 120.60 0.00 122.45 1.4013
|
|
IC CD1 CD2 *CG HG 1.4062 118.83 -180.00 120.71 1.0807
|
|
IC CE1 CG *CD1 HD1 1.4051 118.77 180.00 119.96 1.0752
|
|
IC CE2 CG *CD2 HD2 1.4013 118.04 -180.00 121.24 1.0783
|
|
IC NZ CD1 *CE1 NE 1.3330 121.31 -180.00 127.83 1.3987
|
|
IC NZ CD2 *CE2 HE2 1.3284 122.45 -180.00 122.15 1.0814
|
|
IC CD1 CE1 NE C 1.4051 127.83 0.00 128.89 1.3256
|
|
IC C CE1 *NE HE 1.3256 128.89 180.00 109.18 0.9866
|
|
IC CE1 NE C CM 1.3987 128.89 180.00 115.52 1.4775
|
|
IC CM NE *C O 1.4775 115.52 -180.00 123.87 1.2197
|
|
IC O C CM HM1 1.2197 120.61 119.56 110.14 1.1102
|
|
IC O C CM HM2 1.2197 120.61 0.00 109.25 1.1117
|
|
IC O C CM HM3 1.2197 120.61 -119.56 110.14 1.1102
|
|
|
|
RESI 3AMP 0.00 ! C7H8N2O, 3-acetamide pyridine, cacha
|
|
! Made in order to build Polli's compounds (Rana & Swan)
|
|
! Taken from Acetamide and 4-Amino pyridine
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
GROUP
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM HE1 HGR62 0.120 ! O CE1--NZ
|
|
GROUP ! || // \\
|
|
ATOM CE2 CG2R61 0.180 ! CM--C--ND--CD1 CE2
|
|
ATOM HE2 HGR62 0.120 ! | \ ___ /
|
|
GROUP ! HD CG---CD2
|
|
ATOM CD1 CG2R61 0.300
|
|
GROUP ! 3AMP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115
|
|
GROUP
|
|
ATOM ND NG2S1 -0.620
|
|
ATOM HD HGP1 0.320
|
|
ATOM C CG2O1 0.550
|
|
ATOM O OG2D1 -0.550
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CG HG CG CD1 CD1 CE1 CE1 HE1 CE1 NZ
|
|
BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CG
|
|
BOND CD1 ND ND HD ND C C O
|
|
BOND C CM CM HM1 CM HM2 CM HM3
|
|
IMPR C CM ND O
|
|
|
|
IC CG CD1 CE1 NZ 1.4078 116.24 0.00 123.96 1.3381
|
|
IC CD1 CE1 NZ CE2 1.4129 123.96 0.00 118.93 1.3292
|
|
IC CE1 NZ CE2 CD2 1.3381 118.93 0.00 122.82 1.4035
|
|
IC CD1 CD2 *CG HG 1.4078 120.04 -180.00 120.23 1.0783
|
|
IC CE1 CG *CD1 ND 1.4129 116.24 -180.00 116.49 1.4213
|
|
IC CE2 CG *CD2 HD2 1.4035 118.00 180.00 121.42 1.0782
|
|
IC NZ CD1 *CE1 HE1 1.3381 123.96 180.00 121.22 1.0791
|
|
IC NZ CD2 *CE2 HE2 1.3292 122.82 -180.00 122.14 1.0813
|
|
IC CE1 CD1 ND C 1.4129 127.27 0.00 126.90 1.3351
|
|
IC C CD1 *ND HD 1.3351 126.90 -180.00 115.12 0.9890
|
|
IC CD1 ND C CM 1.4213 126.90 -180.00 115.67 1.4776
|
|
IC CM ND *C O 1.4776 115.67 180.00 123.60 1.2198
|
|
IC O C CM HM1 1.2198 120.73 119.43 110.22 1.1101
|
|
IC O C CM HM2 1.2198 120.73 0.00 109.14 1.1120
|
|
IC O C CM HM3 1.2198 120.73 -119.43 110.22 1.1101
|
|
|
|
RESI 2AMF 0.00 ! C8H9NO2, 2-acetamide phenol, cacha
|
|
! Made in order to build Polli's compounds (Rana & Swan)
|
|
|
|
GROUP
|
|
ATOM CM CG331 -0.27 ! O CD2--CE2
|
|
ATOM HM1 HGA3 0.09 ! || // \\
|
|
ATOM HM2 HGA3 0.09 ! CM--C--N---CZ CP
|
|
ATOM HM3 HGA3 0.09 ! | \ ___ /
|
|
GROUP ! H CD1---CE2
|
|
ATOM C CG2O1 0.52 ! |
|
|
ATOM O OG2D1 -0.52 ! OH(D)
|
|
GROUP
|
|
ATOM N NG2S1 -0.47 ! 2AMF
|
|
ATOM H HGP1 0.33
|
|
ATOM CZ CG2R61 0.14
|
|
GROUP
|
|
ATOM CD1 CG2R61 0.11
|
|
ATOM OD OG311 -0.53
|
|
ATOM HOD HGP1 0.42
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
|
|
BOND CM HM1 CM HM2 CM HM3 CM C
|
|
BOND C O C N N H N CZ
|
|
BOND CZ CD1 CD1 OD OD HOD CD1 CE1 CE1 HE1 CE1 CP
|
|
BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
IMPR C CM N O
|
|
|
|
IC N C CM HM1 1.3407 115.20 180.00 109.20 1.1118
|
|
IC HM1 C *CM HM2 1.1118 109.20 119.48 110.20 1.1102
|
|
IC HM1 C *CM HM3 1.1118 109.20 -119.48 110.20 1.1102
|
|
IC N CM *C O 1.3407 115.20 -180.00 119.94 1.2226
|
|
IC CM C N CZ 1.4807 115.20 -180.00 130.65 1.4232
|
|
IC CZ C *N H 1.4232 130.65 180.00 118.72 0.9928
|
|
IC C N CZ CD1 1.3407 130.65 180.00 115.77 1.4149
|
|
IC CD1 N *CZ CD2 1.4149 115.77 -180.00 125.20 1.4017
|
|
IC N CZ CD1 CE1 1.4232 115.77 -180.00 120.37 1.4002
|
|
IC CE1 CZ *CD1 OD 1.4002 120.37 180.00 120.75 1.4188
|
|
IC CZ CD1 OD HOD 1.4149 120.75 -180.00 107.60 0.9602
|
|
IC CZ CD1 CE1 CP 1.4149 120.37 0.00 120.00 1.4013
|
|
IC CP CD1 *CE1 HE1 1.4013 120.00 180.00 120.56 1.0796
|
|
IC CD1 CE1 CP CE2 1.4002 120.00 0.00 119.97 1.3995
|
|
IC CE2 CE1 *CP HP 1.3995 119.97 180.00 120.14 1.0810
|
|
IC CD2 CP *CE2 HE2 1.4022 120.11 180.00 120.11 1.0811
|
|
IC CE2 CZ *CD2 HD2 1.4022 120.52 180.00 120.79 1.0784
|
|
IC HM1 C *CM HM2 1.1118 109.20 119.48 110.20 1.1102
|
|
IC HM1 C *CM HM3 1.1118 109.20 -119.48 110.20 1.1102
|
|
IC HM1 CM C N 1.1118 109.20 180.00 115.20 1.3407
|
|
IC N CM *C O 1.3407 115.20 -180.00 119.94 1.2226
|
|
IC CM C N CZ 1.4807 115.20 -180.00 130.65 1.4232
|
|
IC CZ C *N H 1.4232 130.65 180.00 118.72 0.9928
|
|
IC C N CZ CD1 1.3407 130.65 180.00 115.77 1.4149
|
|
IC CD1 N *CZ CD2 1.4149 115.77 -180.00 125.20 1.4017
|
|
IC N CZ CD1 CE1 1.4232 115.77 -180.00 120.37 1.4002
|
|
IC CE1 CZ *CD1 OD 1.4002 120.37 180.00 120.75 1.4188
|
|
IC CZ CD1 OD HOD 1.4149 120.75 -180.00 107.60 0.9602
|
|
IC CZ CD1 CE1 CP 1.4149 120.37 0.00 120.00 1.4013
|
|
IC CP CD1 *CE1 HE1 1.4013 120.00 180.00 120.56 1.0796
|
|
IC CD1 CE1 CP CE2 1.4002 120.00 0.00 119.97 1.3995
|
|
IC CE2 CE1 *CP HP 1.3995 119.97 180.00 120.14 1.0810
|
|
IC CD2 CP *CE2 HE2 1.4022 120.11 180.00 120.11 1.0811
|
|
IC CE2 CZ *CD2 HD2 1.4022 120.52 180.00 120.79 1.0784
|
|
|
|
|
|
|
|
PRES 2APP 0.00 ! C16H15N2O3 Alpha-Benzyl Gamma-2-Amino Pyridine GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18
|
|
ATOM HC3A HGA2 0.09 ! CJ1--CK1
|
|
ATOM HC3B HGA2 0.09 ! // \\
|
|
GROUP ! OA1 CY CJ
|
|
ATOM CG CG2O1 0.52 ! | / \ __ /
|
|
ATOM OG OG2D1 -0.52 ! O24 CA--OA2---CB CJ2--CK2
|
|
GROUP ! || |
|
|
ATOM NG NG2S1 -0.47 ! OH Me21 C22 C24 CC1 CC3 NG NZ---CE2
|
|
ATOM HG HGP1 0.33 ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM CZ CG2R64 0.44 ! C12 Me18 C20 C23 NH CC2 CG CZ CP
|
|
GROUP ! / \ | / || \ __ /
|
|
ATOM CD1 CG2R61 -0.115 ! C11 C13---C17 OG CD1--CE1
|
|
ATOM HD1 HGR61 0.115 ! Me19 | | |
|
|
GROUP ! C1 | C9 C14 C16
|
|
ATOM CE1 CG2R61 -0.115 ! / \|/ \ / \ /
|
|
ATOM HE1 HGR61 0.115 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM NZ NG2R60 -0.600 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CE2 CG2R61 0.180 ! HO C4 C6 OH
|
|
ATOM HE2 HGR62 0.120
|
|
GROUP ! 2APP
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.00
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ NZ NZ CE2 CE2 HE2 CE2 CP CP HP
|
|
BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 NG OG
|
|
IMPR CZ CD1 NZ NG
|
|
|
|
IC CC1 CA OA2 CB 1.5262 109.01 178.05 116.10 1.4465
|
|
IC HB1 CB OA2 CA 1.1154 110.02 65.56 116.10 1.3439
|
|
IC HB2 CB OA2 CA 1.1163 110.83 -53.21 116.10 1.3439
|
|
IC CY CB OA2 CA 1.5059 113.59 -172.68 116.10 1.3439
|
|
IC CJ2 CY CB OA2 1.4053 121.33 -117.38 113.59 1.4465
|
|
IC CJ1 CY CB OA2 1.4046 119.17 62.26 113.59 1.4465
|
|
IC CJ1 CJ2 *CY CB 1.4046 119.50 179.63 121.33 1.5059
|
|
IC CJ2 CY CB HB1 1.4053 121.33 5.26 108.43 1.1154
|
|
IC CJ2 CY CB HB2 1.4053 121.33 120.54 106.20 1.1163
|
|
IC CB CY CJ1 CK1 1.5059 119.17 180.00 120.30 1.4013
|
|
IC CB CY CJ2 CK2 1.5059 121.33 -179.83 120.18 1.4021
|
|
IC CY CJ1 CK1 CQ 1.4046 120.30 -0.04 119.97 1.4011
|
|
IC CJ1 CK1 CQ CK2 1.4013 119.97 0.26 120.01 1.4014
|
|
IC CK1 CQ CK2 CJ2 1.4011 120.01 -0.08 120.03 1.4021
|
|
IC CK1 CY *CJ1 HJ1 1.4013 120.30 -179.72 119.65 1.0800
|
|
IC CK2 CY *CJ2 HJ2 1.4021 120.18 179.57 120.00 1.0798
|
|
IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.63 120.04 1.0806
|
|
IC CQ CJ2 *CK2 HK2 1.4014 120.03 179.68 120.00 1.0809
|
|
IC CK1 CK2 *CQ HQ 1.4011 120.01 179.51 120.01 1.0810
|
|
IC CC2 CC3 CG NG 1.5506 112.89 -51.60 116.27 1.3339
|
|
IC NG CC3 *CG OG 1.3339 116.27 -171.32 119.51 1.2231
|
|
IC CG CZ *NG HG 1.3339 129.72 179.61 108.48 0.9872
|
|
IC CC3 CG NG CZ 1.4983 116.27 -177.09 129.72 1.4019
|
|
IC CG NG CZ CD1 1.3339 129.72 -1.35 127.25 1.4046
|
|
IC NG CZ CD1 CE1 1.4019 127.25 -179.67 118.62 1.4059
|
|
IC CZ CD1 CE1 CP 1.4046 118.62 0.11 118.91 1.4033
|
|
IC CD1 CE1 CP CE2 1.4059 118.91 0.05 118.00 1.4015
|
|
IC CE1 CP CE2 NZ 1.4033 118.00 0.00 122.46 1.3291
|
|
IC CZ CE1 *CD1 HD1 1.4046 118.62 -179.85 120.00 1.0758
|
|
IC CD1 CP *CE1 HE1 1.4059 118.91 -179.93 120.66 1.0804
|
|
IC CE1 CE2 *CP HP 1.4033 118.00 -179.93 120.73 1.0781
|
|
IC CP NZ *CE2 HE2 1.4015 122.46 -179.90 115.36 1.0811
|
|
|
|
|
|
PRES 3APP 0.00 ! C16H15N2O3 Alpha-Benzyl Gamma-3-Amino Pyridine GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! CJ1--CK1
|
|
ATOM HC3A HGA2 0.09 ! // \\
|
|
ATOM HC3B HGA2 0.09 ! OA1 CY CJ
|
|
GROUP ! | / \ __ /
|
|
ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2
|
|
ATOM OG OG2D1 -0.52 ! || |
|
|
GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ
|
|
ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP
|
|
ATOM CZ CG2R61 0.14 ! / \ | / || \ __ /
|
|
GROUP ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CD1 CG2R61 -0.115 ! Me19 | | |
|
|
ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CE1 CG2R61 -0.115 ! C2 C10 C8 C15
|
|
ATOM HE1 HGR61 0.115 ! | | |
|
|
GROUP ! C3 C5 C7
|
|
ATOM CP CG2R61 0.180 ! / \ / \ / \
|
|
ATOM HP HGR62 0.120 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600 ! 3APP
|
|
GROUP
|
|
ATOM CD2 CG2R61 0.180
|
|
ATOM HD2 HGR62 0.120
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.00
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP
|
|
BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC1 CA OA2 CB 1.5266 108.91 178.06 116.23 1.4463
|
|
IC HC1 CC1 CA OA2 1.1142 106.59 -130.75 108.91 1.3434
|
|
IC HB1 CB OA2 CA 1.1155 110.00 65.28 116.23 1.3434
|
|
IC HB2 CB OA2 CA 1.1162 110.85 -53.55 116.23 1.3434
|
|
IC CY CB OA2 CA 1.5060 113.54 -173.02 116.23 1.3434
|
|
IC CJ2 CY CB OA2 1.4052 121.32 -119.04 113.54 1.4463
|
|
IC CJ1 CY CB OA2 1.4048 119.18 60.58 113.54 1.4463
|
|
IC CJ1 CJ2 *CY CB 1.4048 119.50 179.62 121.32 1.5060
|
|
IC CJ2 CY CB HB1 1.4052 121.32 3.54 108.43 1.1155
|
|
IC CJ2 CY CB HB2 1.4052 121.32 118.88 106.21 1.1162
|
|
IC CB CY CJ1 CK1 1.5060 119.18 -179.91 120.31 1.4013
|
|
IC CB CY CJ2 CK2 1.5060 121.32 -179.85 120.18 1.4020
|
|
IC CY CJ1 CK1 CQ 1.4048 120.31 -0.14 119.96 1.4010
|
|
IC CJ1 CK1 CQ CK2 1.4013 119.96 0.31 120.01 1.4014
|
|
IC CK1 CQ CK2 CJ2 1.4010 120.01 -0.07 120.03 1.4020
|
|
IC CK1 CY *CJ1 HJ1 1.4013 120.31 -179.69 119.67 1.0799
|
|
IC CK2 CY *CJ2 HJ2 1.4020 120.18 179.59 120.02 1.0799
|
|
IC CQ CJ1 *CK1 HK1 1.4010 119.96 -179.53 120.06 1.0806
|
|
IC CQ CJ2 *CK2 HK2 1.4014 120.03 179.71 119.99 1.0809
|
|
IC CK1 CK2 *CQ HQ 1.4010 120.01 179.51 120.00 1.0810
|
|
IC CC2 CC3 CG NG 1.5518 114.60 -1.21 117.28 1.3433
|
|
IC CG CZ *NG HG 1.3433 128.03 179.74 114.63 0.9895
|
|
IC NG CC3 *CG OG 1.3433 117.28 179.83 119.35 1.2229
|
|
IC CC3 CG NG CZ 1.5020 117.28 -180.00 128.03 1.4225
|
|
IC CG NG CZ CD2 1.3433 128.03 0.97 126.45 1.4111
|
|
IC NG CZ CD2 NZ 1.4225 126.45 -179.92 123.66 1.3358
|
|
IC CZ CD2 NZ CP 1.4111 123.66 0.08 119.08 1.3292
|
|
IC CD2 NZ CP CE1 1.3358 119.08 0.01 122.82 1.4031
|
|
IC NZ CP CE1 CD1 1.3292 122.82 -0.03 118.00 1.4059
|
|
IC CZ NZ *CD2 HD2 1.4111 123.66 179.94 114.79 1.0796
|
|
IC CZ CE1 *CD1 HD1 1.4072 119.79 179.97 120.05 1.0788
|
|
IC NZ CE1 *CP HP 1.3292 122.82 -179.97 122.13 1.0811
|
|
IC CP CD1 *CE1 HE1 1.4031 118.00 -179.98 121.40 1.0780
|
|
|
|
|
|
PRES 4APP 0.00 ! C16H15N2O3 Alpha-Benzyl Gamma-4-Amino Pyridine GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! CJ1--CK1
|
|
ATOM HC3A HGA2 0.09 ! // \\
|
|
ATOM HC3B HGA2 0.09 ! OA1 CY CJ
|
|
GROUP ! | / \ __ /
|
|
ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2
|
|
ATOM OG OG2D1 -0.52 ! || |
|
|
GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2
|
|
ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ NZ
|
|
ATOM CZ CG2R61 0.14 ! / \ | / || \ __ /
|
|
GROUP ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CD1 CG2R61 -0.115 ! Me19 | | |
|
|
ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CE1 CG2R61 0.180 ! C2 C10 C8 C15
|
|
ATOM HE1 HGR62 0.120 ! | | |
|
|
GROUP ! C3 C5 C7
|
|
ATOM NZ NG2R60 -0.600 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM HE2 HGR62 0.120 ! 4APP
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.00
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 NZ
|
|
BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC1 CA OA2 CB 1.5239 109.11 -178.78 115.31 1.4471
|
|
IC HC1 CC1 CA OA2 1.1142 106.36 -134.92 109.11 1.3428
|
|
IC HB1 CB OA2 CA 1.1164 110.53 59.14 115.31 1.3428
|
|
IC HB2 CB OA2 CA 1.1163 110.59 -59.32 115.31 1.3428
|
|
IC CY CB OA2 CA 1.5039 113.58 179.91 115.31 1.3428
|
|
IC CJ2 CY CB OA2 1.4046 120.24 -90.36 113.58 1.4471
|
|
IC CJ1 CY CB OA2 1.4046 120.15 88.42 113.58 1.4471
|
|
IC CJ1 CJ2 *CY CB 1.4046 119.59 178.79 120.24 1.5039
|
|
IC CJ2 CY CB HB1 1.4046 120.24 32.16 107.39 1.1164
|
|
IC CJ2 CY CB HB2 1.4046 120.24 147.07 107.36 1.1163
|
|
IC CB CY CJ1 CK1 1.5039 120.15 -179.79 120.20 1.4015
|
|
IC CB CY CJ2 CK2 1.5039 120.24 179.88 120.19 1.4014
|
|
IC CY CJ1 CK1 CQ 1.4046 120.20 0.22 119.97 1.4011
|
|
IC CJ1 CK1 CQ CK2 1.4015 119.97 0.48 120.05 1.4013
|
|
IC CK1 CQ CK2 CJ2 1.4011 120.05 -0.39 119.98 1.4014
|
|
IC CK1 CY *CJ1 HJ1 1.4015 120.20 -179.58 119.84 1.0799
|
|
IC CK2 CY *CJ2 HJ2 1.4014 120.19 179.62 119.87 1.0801
|
|
IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.63 120.04 1.0807
|
|
IC CQ CJ2 *CK2 HK2 1.4013 119.98 179.84 119.99 1.0807
|
|
IC CK1 CK2 *CQ HQ 1.4011 120.05 -179.99 119.97 1.0807
|
|
IC CC2 CC3 CG NG 1.5519 114.52 13.37 116.90 1.3446
|
|
IC CG CZ *NG HG 1.3446 129.26 179.52 114.04 0.9891
|
|
IC NG CC3 *CG OG 1.3446 116.90 179.10 119.13 1.2233
|
|
IC CC3 CG NG CZ 1.5018 116.90 -179.26 129.26 1.4198
|
|
IC CG NG CZ CD1 1.3446 129.26 13.81 125.21 1.4032
|
|
IC NG CZ CD1 CE1 1.4198 125.21 -179.01 118.21 1.4006
|
|
IC CZ CD1 CE1 NZ 1.4032 118.21 0.20 122.53 1.3294
|
|
IC CD1 CE1 NZ CE2 1.4006 122.53 0.20 119.84 1.3282
|
|
IC CE1 NZ CE2 CD2 1.3294 119.84 -0.22 122.41 1.4002
|
|
IC CE1 CZ *CD1 HD1 1.4006 118.21 -179.44 122.09 1.0759
|
|
IC CE2 CZ *CD2 HD2 1.4002 118.32 -179.68 121.19 1.0764
|
|
IC NZ CD1 *CE1 HE1 1.3294 122.53 180.00 122.17 1.0810
|
|
IC NZ CD2 *CE2 HE2 1.3282 122.41 -179.87 122.39 1.0812
|
|
|
|
|
|
PRES 2APD 0.00 ! C7H7N2O Gamma-2-Amino Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! OA1
|
|
ATOM HC3A HGA2 0.09 ! |
|
|
ATOM HC3B HGA2 0.09 ! O24 CA--OA2
|
|
GROUP ! || |
|
|
ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CM3 NG NZ---CE2
|
|
ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CC2 CGP CZ CP
|
|
ATOM NG NG2S1 -0.47 ! / \ | / || \ __ /
|
|
ATOM HG HGP1 0.33 ! C11 C13---C17 OGP CD1--CE1
|
|
ATOM CZ CG2R64 0.44 ! Me19 | | |
|
|
GROUP ! C1 | C9 C14 C16
|
|
ATOM NZ NG2R60 -0.600 ! / \|/ \ / \ /
|
|
GROUP ! C2 C10 C8 C15
|
|
ATOM CE2 CG2R61 0.180 ! | | |
|
|
ATOM HE2 HGR62 0.120 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CP CG2R61 -0.115 ! HO C4 C6 OH
|
|
ATOM HP HGR61 0.115
|
|
GROUP ! 2APD
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR62 0.115
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ NZ NZ CE2 CE2 HE2 CE2 CP CP HP
|
|
BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ
|
|
IMPR CG CC3 NG OG
|
|
IMPR CZ CD1 NZ NG
|
|
|
|
IC CC2 CC3 CG NG 1.5492 112.40 -59.01 115.58 1.3349
|
|
IC CG CZ *NG HG 1.3349 129.91 179.75 110.72 0.9908
|
|
IC NG CC3 *CG OG 1.3349 115.58 -178.53 120.70 1.2263
|
|
IC CC3 CG NG CZ 1.4933 115.58 179.53 129.91 1.4027
|
|
IC CG NG CZ CD1 1.3349 129.91 -0.74 126.80 1.4060
|
|
IC NG CZ CD1 CE1 1.4027 126.80 -179.83 118.92 1.4057
|
|
IC CZ CD1 CE1 CP 1.4060 118.92 0.05 118.91 1.4029
|
|
IC CD1 CE1 CP CE2 1.4057 118.91 0.03 117.98 1.4010
|
|
IC CE1 CP CE2 NZ 1.4029 117.98 0.00 122.23 1.3271
|
|
IC CZ CE1 *CD1 HD1 1.4060 118.92 -179.87 119.87 1.0753
|
|
IC CD1 CP *CE1 HE1 1.4057 118.91 -179.95 120.76 1.0796
|
|
IC CE1 CE2 *CP HP 1.4029 117.98 -179.95 120.75 1.0774
|
|
IC CP NZ *CE2 HE2 1.4010 122.23 -179.94 115.28 1.0808
|
|
|
|
|
|
PRES 3APD 0.00 ! C7H7N2O Gamma-3-Amino Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! OA1
|
|
ATOM HC3A HGA2 0.09 ! |
|
|
ATOM HC3B HGA2 0.09 ! O24 CA--OA2
|
|
GROUP ! || |
|
|
ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CM3 NG CD2---NZ
|
|
ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CC2 CGP CZ CP
|
|
ATOM NG NG2S1 -0.47 ! / \ | / || \ __ /
|
|
ATOM HG HGP1 0.33 ! C11 C13---C17 OGP CD1--CE1
|
|
ATOM CZ CG2R61 0.14 ! Me19 | | |
|
|
GROUP ! C1 | C9 C14 C16
|
|
ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ /
|
|
ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM NZ NG2R60 -0.600 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CP CG2R61 0.180 ! HO C4 C6 OH
|
|
ATOM HP HGR62 0.120
|
|
GROUP ! 3APD
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR62 0.115
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP
|
|
BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5535 114.91 -48.02 117.54 1.3422
|
|
IC CG CZ *NG HG 1.3422 128.46 -179.57 113.64 1.0156
|
|
IC NG CC3 *CG OG 1.3422 117.54 -179.06 119.46 1.2281
|
|
IC CC3 CG NG CZ 1.5030 117.54 -179.13 128.46 1.4197
|
|
IC CG NG CZ CD2 1.3422 128.46 -3.17 126.55 1.4108
|
|
IC NG CZ CD2 NZ 1.4197 126.55 179.85 124.13 1.3390
|
|
IC CZ CD2 NZ CP 1.4108 124.13 -0.43 118.24 1.3305
|
|
IC CD2 NZ CP CE1 1.3390 118.24 0.10 123.37 1.4034
|
|
IC NZ CP CE1 CD1 1.3305 123.37 0.07 117.85 1.4044
|
|
IC CZ NZ *CD2 HD2 1.4108 124.13 -179.72 114.91 1.0790
|
|
IC CZ CE1 *CD1 HD1 1.4056 119.87 -179.90 120.63 1.0809
|
|
IC NZ CE1 *CP HP 1.3305 123.37 179.97 121.76 1.0804
|
|
IC CP CD1 *CE1 HE1 1.4034 117.85 179.97 121.01 1.0770
|
|
|
|
|
|
PRES 4APD 0.00 ! C7H7N2O Gamma-4-Amino Pyridine GA CDCA Amide (alpha-deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! OA1
|
|
ATOM HC3A HGA2 0.09 ! |
|
|
ATOM HC3B HGA2 0.09 ! O24 CA--OA2
|
|
GROUP ! || |
|
|
ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2
|
|
ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ NZ
|
|
ATOM NG NG2S1 -0.47 ! / \ | / || \ __ /
|
|
ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CZ CG2R61 0.14 ! Me19 | | |
|
|
GROUP ! C1 | C9 C14 C16
|
|
ATOM CD1 CG2R61 -0.115 ! / \|/ \ / \ /
|
|
ATOM HD1 HGR61 0.115 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM CE1 CG2R61 0.180 ! C3 C5 C7
|
|
ATOM HE1 HGR62 0.120 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM NZ NG2R60 -0.600
|
|
GROUP ! 4APD
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM HE2 HGR62 0.120
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 NZ
|
|
BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5535 114.98 -47.60 117.27 1.3441
|
|
IC CG CZ *NG HG 1.3441 129.78 -179.11 112.90 1.0148
|
|
IC NG CC3 *CG OG 1.3441 117.27 -178.79 119.11 1.2283
|
|
IC CC3 CG NG CZ 1.5032 117.27 -179.47 129.78 1.4177
|
|
IC CG NG CZ CD1 1.3441 129.78 -75.00 125.48 1.4027
|
|
IC NG CZ CD1 CE1 1.4177 125.48 178.96 118.11 1.4012
|
|
IC CZ CD1 CE1 NZ 1.4027 118.11 -0.21 123.10 1.3307
|
|
IC CD1 CE1 NZ CE2 1.4012 123.10 -0.04 118.95 1.3315
|
|
IC CE1 NZ CE2 CD2 1.3307 118.95 -0.04 122.87 1.3990
|
|
IC CE1 CZ *CD1 HD1 1.4012 118.11 179.50 121.85 1.0751
|
|
IC CE2 CZ *CD2 HD2 1.3990 118.37 179.96 120.58 1.0785
|
|
IC NZ CD1 *CE1 HE1 1.3307 123.10 -179.94 121.79 1.0804
|
|
IC NZ CD2 *CE2 HE2 1.3315 122.87 179.77 121.77 1.0804
|
|
|
|
PRES 2AFP 0.00 ! C17H16NO4 Alpha-Benzyl Gamma-2-Amino Phenol GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! CJ1--CK1
|
|
ATOM HC3A HGA2 0.09 ! // \\
|
|
ATOM HC3B HGA2 0.09 ! OA1 CY CJ
|
|
GROUP ! | / \ __ /
|
|
ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2
|
|
ATOM OG OG2D1 -0.52 ! || |
|
|
GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2
|
|
ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP
|
|
ATOM CZ CG2R61 0.14 ! / \ | / || \ __ /
|
|
GROUP ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CD1 CG2R61 0.11 ! Me19 | | | |
|
|
ATOM OD OG311 -0.53 ! C1 | C9 C14 C16 OH(D)
|
|
ATOM HOD HGP1 0.42 ! / \|/ \ / \ /
|
|
GROUP ! C2 C10 C8 C15
|
|
ATOM CE1 CG2R61 -0.115 ! | | |
|
|
ATOM HE1 HGR61 0.115 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CP CG2R61 -0.115 ! HO C4 C6 OH
|
|
ATOM HP HGR61 0.115
|
|
GROUP ! 2AFP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.00
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD1 CD1 OD OD HOD CD1 CE1 CE1 HE1 CE1 CP
|
|
BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC1 CA OA2 CB 1.5213 109.18 176.21 116.81 1.4508
|
|
IC HC1 CC1 CA OA2 1.1144 106.26 -147.37 109.18 1.3426
|
|
IC HB1 CB OA2 CA 1.1133 108.22 148.39 116.81 1.3426
|
|
IC HB2 CB OA2 CA 1.1175 112.74 32.40 116.81 1.3426
|
|
IC CY CB OA2 CA 1.5072 114.91 -92.05 116.81 1.3426
|
|
IC CJ2 CY CB OA2 1.4049 120.41 -89.66 114.91 1.4508
|
|
IC CJ1 CY CB OA2 1.4040 119.97 89.00 114.91 1.4508
|
|
IC CJ1 CJ2 *CY CB 1.4040 119.61 178.67 120.41 1.5072
|
|
IC CJ2 CY CB HB1 1.4049 120.41 30.54 107.06 1.1133
|
|
IC CJ2 CY CB HB2 1.4049 120.41 143.47 108.08 1.1175
|
|
IC CB CY CJ1 CK1 1.5072 119.97 -179.11 120.21 1.4011
|
|
IC CB CY CJ2 CK2 1.5072 120.41 179.16 120.17 1.4015
|
|
IC CY CJ1 CK1 CQ 1.4040 120.21 0.12 119.97 1.4012
|
|
IC CJ1 CK1 CQ CK2 1.4011 119.97 0.14 120.06 1.4013
|
|
IC CK1 CQ CK2 CJ2 1.4012 120.06 -0.07 119.97 1.4015
|
|
IC CK1 CY *CJ1 HJ1 1.4011 120.21 179.64 119.77 1.0808
|
|
IC CK2 CY *CJ2 HJ2 1.4015 120.17 179.97 119.92 1.0795
|
|
IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.91 119.96 1.0806
|
|
IC CQ CJ2 *CK2 HK2 1.4013 119.97 -179.99 120.08 1.0805
|
|
IC CK1 CK2 *CQ HQ 1.4012 120.06 -179.91 120.01 1.0806
|
|
IC CC2 CC3 CG NG 1.5538 115.11 -15.46 117.38 1.3413
|
|
IC CG CZ *NG HG 1.3413 130.29 178.93 113.17 0.9900
|
|
IC HG NG CG OG 0.9900 116.53 176.72 123.61 1.2237
|
|
IC CC3 CG NG CZ 1.5004 117.38 175.23 130.29 1.4278
|
|
IC CG NG CZ CD1 1.3413 130.29 -22.14 127.51 1.4180
|
|
IC NG CZ CD1 OD 1.4278 127.51 -0.04 124.65 1.4137
|
|
IC CZ CD1 OD HOD 1.4180 124.65 20.40 106.30 0.9750
|
|
IC NG CZ CD1 CE1 1.4278 127.51 -178.75 119.88 1.4002
|
|
IC CZ CD1 CE1 CP 1.4180 119.88 -0.93 120.65 1.3996
|
|
IC CD1 CE1 CP CE2 1.4002 120.65 0.22 119.87 1.3982
|
|
IC CE1 CP CE2 CD2 1.3996 119.87 0.26 119.87 1.3997
|
|
IC CD1 CD2 *CP HP 2.4326 60.10 179.91 150.25 1.0810
|
|
IC CE2 CZ *CD2 HD2 1.3997 120.98 -179.92 119.69 1.0796
|
|
IC CP CD1 *CE1 HE1 1.3996 120.65 -179.71 119.51 1.0809
|
|
IC CP CD2 *CE2 HE2 1.3982 119.87 -179.89 120.17 1.0811
|
|
|
|
PRES 3AFP 0.00 ! C17H16NO4 Alpha-Benzyl Gamma-3-Amino Phenol GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! CJ1--CK1
|
|
ATOM HC3A HGA2 0.09 ! // \\
|
|
ATOM HC3B HGA2 0.09 ! OA1 CY CJ
|
|
GROUP ! | / \ __ /
|
|
ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2
|
|
ATOM OG OG2D1 -0.52 ! || |
|
|
GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2
|
|
ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP
|
|
ATOM CZ CG2R61 0.14 ! / \ | / || \ __ /
|
|
GROUP ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CD1 CG2R61 -0.115 ! Me19 | | | |
|
|
ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 OH(E)
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CE1 CG2R61 0.11 ! C2 C10 C8 C15
|
|
ATOM OE OG311 -0.53 ! | | |
|
|
ATOM HOE HGP1 0.42 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CP CG2R61 -0.115 ! HO C4 C6 OH
|
|
ATOM HP HGR61 0.115
|
|
GROUP ! 3AFP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.00
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 OE OE HOE CE1 CP
|
|
BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC1 CA OA2 CB 1.5213 109.19 176.53 116.82 1.4508
|
|
IC HC1 CC1 CA OA2 1.1144 106.19 -147.97 109.19 1.3424
|
|
IC HB1 CB OA2 CA 1.1133 108.20 148.28 116.82 1.3424
|
|
IC HB2 CB OA2 CA 1.1175 112.72 32.34 116.82 1.3424
|
|
IC CY CB OA2 CA 1.5073 114.94 -92.14 116.82 1.3424
|
|
IC CJ2 CY CB OA2 1.4049 120.41 -89.70 114.94 1.4508
|
|
IC CJ1 CY CB OA2 1.4040 119.97 89.00 114.94 1.4508
|
|
IC CJ1 CJ2 *CY CB 1.4040 119.61 178.70 120.41 1.5073
|
|
IC CJ2 CY CB HB1 1.4049 120.41 30.50 107.07 1.1133
|
|
IC CJ2 CY CB HB2 1.4049 120.41 143.43 108.09 1.1175
|
|
IC CB CY CJ1 CK1 1.5073 119.97 -179.14 120.22 1.4011
|
|
IC CB CY CJ2 CK2 1.5073 120.41 179.20 120.17 1.4015
|
|
IC CY CJ1 CK1 CQ 1.4040 120.22 0.11 119.97 1.4012
|
|
IC CJ1 CK1 CQ CK2 1.4011 119.97 0.14 120.06 1.4013
|
|
IC CK1 CQ CK2 CJ2 1.4012 120.06 -0.08 119.97 1.4015
|
|
IC CK1 CY *CJ1 HJ1 1.4011 120.22 179.64 119.75 1.0808
|
|
IC CK2 CY *CJ2 HJ2 1.4015 120.17 179.98 119.90 1.0795
|
|
IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.91 119.95 1.0806
|
|
IC CQ CJ2 *CK2 HK2 1.4013 119.97 -179.99 120.07 1.0805
|
|
IC CK1 CK2 *CQ HQ 1.4012 120.06 -179.90 120.01 1.0806
|
|
IC CC2 CC3 CG NG 1.5550 116.14 -6.99 117.40 1.3442
|
|
IC CG CZ *NG HG 1.3442 129.55 175.98 113.63 0.9888
|
|
IC HG NG CG OG 0.9888 116.71 177.69 124.09 1.2224
|
|
IC CC3 CG NG CZ 1.5026 117.40 171.67 129.55 1.4221
|
|
IC CG NG CZ CD1 1.3442 129.55 8.58 125.65 1.4019
|
|
IC NG CZ CD1 CE1 1.4221 125.65 -176.91 120.47 1.3983
|
|
IC CZ CD1 CE1 OE 1.4019 120.47 -179.93 119.61 1.4070
|
|
IC CD1 CE1 OE HOE 1.3983 119.61 173.29 107.72 0.9583
|
|
IC CZ CD1 CE1 CP 1.4019 120.47 0.29 120.28 1.3988
|
|
IC CD1 CE1 CP CE2 1.3983 120.28 0.19 119.83 1.4012
|
|
IC CE1 CP CE2 CD2 1.3988 119.83 -0.22 119.70 1.4012
|
|
IC CD1 CD2 *CP HP 2.4258 59.83 -179.40 149.86 1.0795
|
|
IC CE1 CZ *CD1 HD1 1.3983 120.47 -179.99 121.26 1.0774
|
|
IC CE2 CZ *CD2 HD2 1.4012 120.77 -179.35 119.71 1.0794
|
|
IC CP CD2 *CE2 HE2 1.4012 119.70 -179.76 120.15 1.0810
|
|
|
|
|
|
PRES 4AFP 0.00 ! C17H16NO4 Alpha-Benzyl Gamma-4-Amino Phenol GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! CJ1--CK1
|
|
ATOM HC3A HGA2 0.09 ! // \\
|
|
ATOM HC3B HGA2 0.09 ! OA1 CY CJ
|
|
GROUP ! | / \ __ /
|
|
ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2
|
|
ATOM OG OG2D1 -0.52 ! || |
|
|
GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2
|
|
ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP--OH(P)
|
|
ATOM CZ CG2R61 0.14 ! / \ | / || \ __ /
|
|
GROUP ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CD1 CG2R61 -0.115 ! Me19 | | |
|
|
ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CE1 CG2R61 -0.115 ! C2 C10 C8 C15
|
|
ATOM HE1 HGR61 0.115 ! | | |
|
|
GROUP ! C3 C5 C7
|
|
ATOM CE2 CG2R61 -0.115 ! / \ / \ / \
|
|
ATOM HE2 HGR61 0.115 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115 ! 4AFP
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP
|
|
ATOM CP CG2R61 0.11
|
|
ATOM OP OG311 -0.53
|
|
ATOM HOP HGP1 0.42
|
|
GROUP
|
|
ATOM CC1 CG311 0.17
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.90
|
|
ATOM OA1 OG2D1 -0.63
|
|
ATOM OA2 OG302 -0.49
|
|
ATOM CB CG321 -0.22
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.00
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
BOND CP OP OP HOP
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC1 CA OA2 CB 1.5236 109.09 -178.41 115.32 1.4470
|
|
IC HC1 CC1 CA OA2 1.1142 106.35 -136.56 109.09 1.3425
|
|
IC HB1 CB OA2 CA 1.1165 110.58 58.38 115.32 1.3425
|
|
IC HB2 CB OA2 CA 1.1162 110.53 -60.09 115.32 1.3425
|
|
IC CY CB OA2 CA 1.5038 113.57 178.93 115.32 1.3425
|
|
IC CJ2 CY CB OA2 1.4045 120.04 -86.50 113.57 1.4470
|
|
IC CJ1 CY CB OA2 1.4046 120.35 92.29 113.57 1.4470
|
|
IC CJ1 CJ2 *CY CB 1.4046 119.60 178.79 120.04 1.5038
|
|
IC CJ2 CY CB HB1 1.4045 120.04 35.94 107.19 1.1165
|
|
IC CJ2 CY CB HB2 1.4045 120.04 150.86 107.55 1.1162
|
|
IC CB CY CJ1 CK1 1.5038 120.35 -179.80 120.19 1.4015
|
|
IC CB CY CJ2 CK2 1.5038 120.04 179.88 120.20 1.4014
|
|
IC CY CJ1 CK1 CQ 1.4046 120.19 0.22 119.97 1.4011
|
|
IC CJ1 CK1 CQ CK2 1.4015 119.97 0.49 120.06 1.4013
|
|
IC CK1 CQ CK2 CJ2 1.4011 120.06 -0.40 119.97 1.4014
|
|
IC CK1 CY *CJ1 HJ1 1.4015 120.19 -179.59 119.87 1.0799
|
|
IC CK2 CY *CJ2 HJ2 1.4014 120.20 179.63 119.84 1.0802
|
|
IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.64 120.03 1.0807
|
|
IC CQ CJ2 *CK2 HK2 1.4013 119.97 179.84 119.99 1.0807
|
|
IC CK1 CK2 *CQ HQ 1.4011 120.06 -179.97 119.97 1.0807
|
|
IC CC2 CC3 CG NG 1.5522 114.66 9.31 116.85 1.3446
|
|
IC CG CZ *NG HG 1.3446 129.70 -179.80 113.69 0.9886
|
|
IC NG CC3 *CG OG 1.3446 116.85 179.97 118.95 1.2231
|
|
IC CC3 CG NG CZ 1.5020 116.85 178.94 129.70 1.4209
|
|
IC CG NG CZ CD1 1.3446 129.70 -12.00 125.34 1.4023
|
|
IC NG CZ CD1 CE1 1.4209 125.34 179.30 120.44 1.4040
|
|
IC CZ CD1 CE1 CP 1.4023 120.44 -0.30 120.10 1.3974
|
|
IC CD1 CE1 CP OP 1.4040 120.10 -179.94 119.57 1.4076
|
|
IC CE1 CP OP HOP 1.3974 119.57 179.31 107.83 0.9582
|
|
IC CD1 CE1 CP CE2 1.4040 120.10 0.00 120.00 1.3995
|
|
IC CE1 CP CE2 CD2 1.3974 120.00 0.08 119.77 1.4034
|
|
IC CE1 CZ *CD1 HD1 1.4040 120.44 179.44 120.86 1.0783
|
|
IC CE2 CZ *CD2 HD2 1.4034 120.68 179.81 119.68 1.0792
|
|
IC CP CD1 *CE1 HE1 1.3974 120.10 -179.87 120.20 1.0802
|
|
IC CP CD2 *CE2 HE2 1.3995 119.77 179.92 119.80 1.0794
|
|
|
|
|
|
PRES 2AFD 0.00 ! C8H8NO2 Gamma-2-Amino Phenol GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18
|
|
ATOM HC3A HGA2 0.09
|
|
ATOM HC3B HGA2 0.09 ! OA1 (-0.5)
|
|
GROUP ! |
|
|
ATOM CG CG2O1 0.52 ! O24 CA--OA2 (-0.5)
|
|
ATOM OG OG2D1 -0.52 ! || |
|
|
GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2
|
|
ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP
|
|
ATOM CZ CG2R61 0.14 ! / \ | / || \ __ /
|
|
GROUP ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CD1 CG2R61 0.11 ! Me19 | | | |
|
|
ATOM OD OG311 -0.53 ! C1 | C9 C14 C16 OH(D)
|
|
ATOM HOD HGP1 0.42 ! / \|/ \ / \ /
|
|
GROUP ! C2 C10 C8 C15
|
|
ATOM CE1 CG2R61 -0.115 ! | | |
|
|
ATOM HE1 HGR61 0.115 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CP CG2R61 -0.115 ! HO C4 C6 OH
|
|
ATOM HP HGR61 0.115
|
|
GROUP ! 2AFD
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD1 CD1 OD OD HOD CD1 CE1 CE1 HE1 CE1 CP
|
|
BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5527 114.79 -49.84 117.53 1.3436
|
|
IC CG CZ *NG HG 1.3436 131.49 -179.00 112.13 1.0158
|
|
IC HG NG CG OG 1.0158 116.38 178.36 123.50 1.2277
|
|
IC CC3 CG NG CZ 1.5021 117.53 -179.31 131.49 1.4281
|
|
IC CG NG CZ CD1 1.3436 131.49 -17.12 128.16 1.4178
|
|
IC NG CZ CD1 OD 1.4281 128.16 -0.87 124.84 1.4130
|
|
IC CZ CD1 OD HOD 1.4178 124.84 13.21 105.74 0.9771
|
|
IC NG CZ CD1 CE1 1.4281 128.16 -180.00 120.02 1.4012
|
|
IC CZ CD1 CE1 CP 1.4178 120.02 -0.79 120.69 1.3997
|
|
IC CD1 CE1 CP CE2 1.4012 120.69 0.09 119.77 1.3979
|
|
IC CE1 CP CE2 CD2 1.3997 119.77 0.21 119.83 1.3990
|
|
IC CD1 CD2 *CP HP 2.4340 59.99 -179.98 150.22 1.0801
|
|
IC CE2 CZ *CD2 HD2 1.3990 121.28 -179.74 119.14 1.0814
|
|
IC CP CD1 *CE1 HE1 1.3997 120.69 -179.78 119.40 1.0802
|
|
IC CP CD2 *CE2 HE2 1.3979 119.83 -179.85 119.73 1.0805
|
|
|
|
|
|
PRES 3AFD 0.00 ! C8H8NO2 Gamma-3-Amino Phenol GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18
|
|
ATOM HC3A HGA2 0.09
|
|
ATOM HC3B HGA2 0.09 ! OA1 (-0.5)
|
|
GROUP ! |
|
|
ATOM CG CG2O1 0.52 ! O24 CA--OA2 (-0.5)
|
|
ATOM OG OG2D1 -0.52 ! || |
|
|
GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2
|
|
ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP
|
|
ATOM CZ CG2R61 0.14 ! / \ | / || \ __ /
|
|
GROUP ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CD1 CG2R61 -0.115 ! Me19 | | | |
|
|
ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 OH(E)
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CE1 CG2R61 0.11 ! C2 C10 C8 C15
|
|
ATOM OE OG311 -0.53 ! | | |
|
|
ATOM HOE HGP1 0.42 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CP CG2R61 -0.115 ! HO C4 C6 OH
|
|
ATOM HP HGR61 0.115
|
|
GROUP ! 3AFD
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 OE OE HOE CE1 CP
|
|
BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5535 114.97 -47.53 117.22 1.3441
|
|
IC CG CZ *NG HG 1.3441 129.77 -178.97 112.88 1.0143
|
|
IC HG NG CG OG 1.0143 117.35 177.56 123.74 1.2279
|
|
IC CC3 CG NG CZ 1.5033 117.22 -179.94 129.77 1.4190
|
|
IC CG NG CZ CD1 1.3441 129.77 -14.90 125.45 1.4020
|
|
IC NG CZ CD1 CE1 1.4190 125.45 179.05 120.37 1.3993
|
|
IC CZ CD1 CE1 OE 1.4020 120.37 179.48 120.07 1.4087
|
|
IC CD1 CE1 OE HOE 1.3993 120.07 179.46 107.22 0.9566
|
|
IC CZ CD1 CE1 CP 1.4020 120.37 -0.43 120.24 1.4003
|
|
IC CD1 CE1 CP CE2 1.3993 120.24 0.04 119.87 1.4014
|
|
IC CE1 CP CE2 CD2 1.4003 119.87 0.07 119.63 1.4004
|
|
IC CD1 CD2 *CP HP 2.4274 59.83 -179.94 149.75 1.0785
|
|
IC CE1 CZ *CD1 HD1 1.3993 120.37 179.29 120.63 1.0774
|
|
IC CE2 CZ *CD2 HD2 1.4004 120.84 -179.99 119.02 1.0816
|
|
IC CP CD2 *CE2 HE2 1.4014 119.63 179.99 119.74 1.0802
|
|
|
|
|
|
PRES 4AFD 0.00 ! C8H8NO2 Gamma-4-Amino Phenol GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18
|
|
ATOM HC3A HGA2 0.09
|
|
ATOM HC3B HGA2 0.09 ! OA1 (-0.5)
|
|
GROUP ! |
|
|
ATOM CG CG2O1 0.52 ! O24 CA--OA2 (-0.5)
|
|
ATOM OG OG2D1 -0.52 ! || |
|
|
GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2
|
|
ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP--OH(P)
|
|
ATOM CZ CG2R61 0.14 ! / \ | / || \ __ /
|
|
GROUP ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CD1 CG2R61 -0.115 ! Me19 | | |
|
|
ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CE1 CG2R61 -0.115 ! C2 C10 C8 C15
|
|
ATOM HE1 HGR61 0.115 ! | | |
|
|
GROUP ! C3 C5 C7
|
|
ATOM CE2 CG2R61 -0.115 ! / \ / \ / \
|
|
ATOM HE2 HGR61 0.115 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115 ! 4AFP
|
|
ATOM HD2 HGR61 0.115
|
|
GROUP
|
|
ATOM CP CG2R61 0.11
|
|
ATOM OP OG311 -0.53
|
|
ATOM HOP HGP1 0.42
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
BOND CP OP OP HOP
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5534 114.96 -47.72 117.22 1.3442
|
|
IC CG CZ *NG HG 1.3442 129.81 -179.00 112.85 1.0143
|
|
IC NG CC3 *CG OG 1.3442 117.22 -178.69 119.03 1.2282
|
|
IC CC3 CG NG CZ 1.5032 117.22 -179.68 129.81 1.4190
|
|
IC CG NG CZ CD1 1.3442 129.81 -13.97 125.44 1.4028
|
|
IC NG CZ CD1 CE1 1.4190 125.44 178.96 120.46 1.4048
|
|
IC CZ CD1 CE1 CP 1.4028 120.46 -0.32 120.02 1.3982
|
|
IC CD1 CE1 CP OP 1.4048 120.02 -179.99 120.03 1.4082
|
|
IC CE1 CP OP HOP 1.3982 120.03 -179.80 106.81 0.9579
|
|
IC CD1 CE1 CP CE2 1.4048 120.02 -0.03 120.03 1.3994
|
|
IC CE1 CP CE2 CD2 1.3982 120.03 0.06 119.74 1.4022
|
|
IC CE1 CZ *CD1 HD1 1.4048 120.46 179.35 120.40 1.0778
|
|
IC CE2 CZ *CD2 HD2 1.4022 120.80 179.99 119.04 1.0815
|
|
IC CP CD1 *CE1 HE1 1.3982 120.02 -179.92 120.17 1.0792
|
|
IC CP CD2 *CE2 HE2 1.3994 119.74 179.94 119.33 1.0788
|
|
|
|
|
|
RESI GABD -1.00 ! C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
|
|
GROUP
|
|
ATOM C3 CG311 0.14 ! OG CD1--CE1
|
|
ATOM O3 OG311 -0.65 ! || // \\
|
|
ATOM HO3 HGP1 0.42 ! CG--NG--CZ CP
|
|
ATOM H3 HGA1 0.09 ! / HG \ __ /
|
|
GROUP ! CC3 CD2--CE2
|
|
ATOM C4 CG321 -0.18 ! \
|
|
ATOM H4A HGA2 0.09 ! O24 CC2
|
|
ATOM H4B HGA2 0.09 ! || /
|
|
GROUP ! H Me21 C22 C24 CC1
|
|
ATOM C5 CG311 -0.09 ! | \ / \ / \ / \
|
|
ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5)
|
|
GROUP ! / \ | / |
|
|
ATOM C6 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5)
|
|
ATOM H6A HGA2 0.09 ! Me19 | | |
|
|
ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM C7 CG311 0.14 ! C2 C10 C8 C15
|
|
ATOM O7 OG311 -0.65 ! | | |
|
|
ATOM HO7 HGP1 0.42 ! C3 C5 C7
|
|
ATOM H7 HGA1 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM C8 CG311 -0.09
|
|
ATOM H8 HGA1 0.09 ! GABD
|
|
GROUP
|
|
ATOM C14 CG3RC1 -0.09
|
|
ATOM H14 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG3C52 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
GROUP
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00
|
|
GROUP
|
|
ATOM C18 CG331 -0.27 !methyl at c13
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C12 CG321 -0.18
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09
|
|
ATOM H11B HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG311 -0.09
|
|
ATOM H9 HGA1 0.09
|
|
GROUP
|
|
ATOM C10 CG301 0.00
|
|
GROUP
|
|
ATOM C19 CG331 -0.27 !methyl at c10
|
|
ATOM H19A HGA3 0.09
|
|
ATOM H19B HGA3 0.09
|
|
ATOM H19C HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H2A HGA2 0.09
|
|
ATOM H2B HGA2 0.09
|
|
GROUP
|
|
ATOM C20 CG311 -0.09
|
|
ATOM H20 HGA1 0.09
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H21A HGA3 0.09
|
|
ATOM H21B HGA3 0.09
|
|
ATOM H21C HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG321 -0.18
|
|
ATOM H22A HGA2 0.09
|
|
ATOM H22B HGA2 0.09
|
|
GROUP
|
|
ATOM C23 CG321 -0.18
|
|
ATOM H23A HGA2 0.09
|
|
ATOM H23B HGA2 0.09
|
|
GROUP
|
|
ATOM C24 CG2O1 0.51
|
|
ATOM O24 OG2D1 -0.51
|
|
ATOM N NG2S1 -0.47
|
|
ATOM HN HGP1 0.47
|
|
GROUP
|
|
ATOM CC1 CG311 -0.19
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O3 0.62
|
|
ATOM OA1 OG2D2 -0.76
|
|
ATOM OA2 OG2D2 -0.76
|
|
GROUP
|
|
ATOM CC2 CG321 -0.18
|
|
ATOM HC2A HGA2 0.09
|
|
ATOM HC2B HGA2 0.09
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18
|
|
ATOM HC3A HGA2 0.09
|
|
ATOM HC3B HGA2 0.09
|
|
GROUP
|
|
ATOM CG CG2O1 0.52
|
|
ATOM OG OG2D1 -0.52
|
|
GROUP
|
|
ATOM NG NG2S1 -0.47
|
|
ATOM HG HGP1 0.33
|
|
ATOM CZ CG2R61 0.14
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
|
|
BOND C3 O3 C3 H3 O3 HO3
|
|
BOND C3 C4 C4 H4A C4 H4B
|
|
BOND C4 C5 C5 H5
|
|
BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C
|
|
BOND C10 C1 C1 H1A C1 H1B
|
|
BOND C1 C2 C2 H2A C2 H2B
|
|
BOND C2 C3
|
|
BOND C5 C6 C6 H6A C6 H6B
|
|
BOND C6 C7 C7 H7 C7 O7 O7 HO7
|
|
BOND C7 C8 C8 H8
|
|
BOND C8 C9 C9 H9
|
|
BOND C9 C10
|
|
BOND C8 C14 C14 H14
|
|
BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C13 C12 C12 H12A C12 H12B
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13
|
|
BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B
|
|
BOND C22 C23 C23 H23A C23 H23B
|
|
BOND C23 C24 C24 O24
|
|
BOND C24 N N HN
|
|
BOND N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2
|
|
BOND CC2 HC2A CC2 HC2B CC2 CC3
|
|
BOND CC3 HC3A CC3 HC3B CC3 CG
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
IMPR C24 C23 N O24
|
|
IMPR CA OA2 OA1 CC1
|
|
IMPR CG CC3 NG OG
|
|
|
|
! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL)
|
|
!ICs based on arbitrary CHARMM optimized structure
|
|
IC C1 C2 C3 C4 1.5325 111.68 -49.44 111.84 1.5383
|
|
IC C2 C3 C4 C5 1.5339 111.84 43.92 115.68 1.5598
|
|
IC C3 C4 C5 C6 1.5383 115.68 -175.08 109.02 1.5521
|
|
IC C4 C5 C6 C7 1.5598 109.02 85.48 114.98 1.5441
|
|
IC C5 C6 C7 C8 1.5521 114.98 39.05 113.05 1.5291
|
|
IC C7 C8 C9 C10 1.5291 114.07 58.27 109.47 1.5439
|
|
IC C8 C9 C10 C1 1.5323 109.47 179.67 111.99 1.5563
|
|
IC C9 C10 C1 C2 1.5439 111.99 63.32 113.83 1.5325
|
|
IC O3 C3 C4 C5 1.4163 109.09 162.16 115.68 1.5598
|
|
IC C4 C2 *C3 O3 1.5383 111.84 -119.44 107.07 1.4163
|
|
IC C4 C2 *C3 H3 1.5383 111.84 121.33 109.38 1.1144
|
|
IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562
|
|
IC C2 C3 O3 HO3 1.5339 107.07 70.15 104.87 0.9608
|
|
IC C5 C3 *C4 H4A 1.5598 115.68 122.76 108.69 1.1111
|
|
IC H4A C3 *C4 H4B 1.1111 108.69 115.73 108.82 1.1113
|
|
IC C10 C4 *C5 H5 1.5279 114.71 116.72 105.03 1.1175
|
|
IC C7 C5 *C6 H6A 1.5441 114.98 -124.16 109.39 1.1113
|
|
IC H6A C5 *C6 H6B 1.1113 109.39 -115.80 108.33 1.1112
|
|
IC C2 C10 *C1 H1A 1.5325 113.83 119.39 107.74 1.1137
|
|
IC C2 C10 *C1 H1B 1.5325 113.83 -124.36 110.18 1.1091
|
|
IC C1 C3 *C2 H2A 1.5325 111.68 122.11 110.21 1.1113
|
|
IC H2A C3 *C2 H2B 1.1113 110.21 117.20 108.66 1.1128
|
|
IC C6 C7 C8 C14 1.5441 113.05 -166.97 108.56 1.5542
|
|
IC C14 C7 *C8 C9 1.5542 108.56 119.93 114.07 1.5323
|
|
IC C7 C8 C14 C13 1.5291 108.56 -174.23 113.13 1.5425
|
|
IC C13 C8 *C14 C15 1.5425 113.13 118.56 116.30 1.5285
|
|
IC C8 C14 C15 C16 1.5542 116.30 -154.74 103.56 1.5435
|
|
IC C14 C15 C16 C17 1.5285 103.56 -2.52 106.91 1.5532
|
|
IC C17 C14 *C13 C12 1.5731 98.17 119.81 107.46 1.5340
|
|
IC C14 C13 C12 C11 1.5425 107.46 55.27 111.17 1.5431
|
|
IC C8 C6 *C7 O7 1.5291 113.05 -126.94 107.98 1.4218
|
|
IC O7 C6 *C7 H7 1.4218 107.98 -113.62 107.19 1.1164
|
|
IC C6 C7 O7 HO7 1.5441 107.98 178.15 105.27 0.9614
|
|
IC C9 C7 *C8 H8 1.5323 114.07 122.48 107.18 1.1067
|
|
IC C10 C8 *C9 H9 1.5439 109.47 -117.09 106.55 1.1138
|
|
IC C9 C12 *C11 H11A 1.5547 114.18 122.66 108.77 1.1090
|
|
IC H11A C12 *C11 H11B 1.1090 108.77 115.79 107.30 1.1111
|
|
IC C14 C13 C12 H12A 1.5425 107.46 175.99 111.87 1.1059
|
|
IC H12A C13 *C12 H12B 1.1059 111.87 119.48 108.83 1.1125
|
|
IC C13 C8 *C14 H14 1.5425 113.13 -118.31 108.46 1.1150
|
|
IC C16 C14 *C15 H15A 1.5435 103.56 119.14 111.17 1.1002
|
|
IC H15A C14 *C15 H15B 1.1002 111.17 119.82 112.08 1.0988
|
|
IC C17 C15 *C16 H16A 1.5532 106.91 121.49 110.78 1.0992
|
|
IC H16A C15 *C16 H16B 1.0992 110.78 117.18 110.97 1.0998
|
|
IC C13 C16 *C17 H17 1.5731 98.41 -112.88 110.39 1.1009
|
|
IC C12 C14 *C13 C18 1.5340 107.46 121.96 114.21 1.5526
|
|
IC C14 C13 C18 H18A 1.5425 114.21 116.77 111.39 1.1064
|
|
IC H18A C13 *C18 H18B 1.1064 111.39 119.05 110.59 1.1085
|
|
IC H18A C13 *C18 H18C 1.1064 111.39 -120.16 111.91 1.1058
|
|
IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562
|
|
IC C5 C10 C19 H19A 1.5279 109.53 5.11 111.17 1.1079
|
|
IC H19A C10 *C19 H19B 1.1079 111.17 121.06 112.01 1.1062
|
|
IC H19A C10 *C19 H19C 1.1079 111.17 -119.50 110.64 1.1093
|
|
IC C13 C16 *C17 C20 1.5731 98.41 127.02 111.84 1.5649
|
|
IC C16 C17 C20 C22 1.5532 111.84 71.76 108.71 1.5518
|
|
IC C22 C17 *C20 C21 1.5518 108.71 122.37 112.90 1.5396
|
|
IC C21 C17 *C20 H20 1.5396 112.90 120.80 108.91 1.1119
|
|
IC C17 C20 C21 H21A 1.5649 112.90 71.89 110.45 1.1079
|
|
IC H21A C20 *C21 H21B 1.1079 110.45 -121.56 110.44 1.1103
|
|
IC H21A C20 *C21 H21C 1.1079 110.45 118.40 110.88 1.1089
|
|
IC C17 C20 C22 C23 1.5649 108.71 -163.91 113.72 1.5524
|
|
IC C23 C20 *C22 H22A 1.5524 113.72 119.83 108.17 1.1129
|
|
IC H22A C20 *C22 H22B 1.1129 108.17 116.47 108.28 1.1132
|
|
IC C20 C22 C23 C24 1.5518 113.72 174.68 113.87 1.5026
|
|
IC C24 C22 *C23 H23A 1.5026 113.87 120.96 110.57 1.1095
|
|
IC H23A C22 *C23 H23B 1.1095 110.57 118.91 109.38 1.1114
|
|
IC C22 C23 C24 N 1.5524 113.87 6.38 116.55 1.3359
|
|
IC N C23 *C24 O24 1.3359 116.55 -179.98 120.03 1.2265
|
|
IC C23 C24 N CC1 1.5026 116.55 -179.82 130.34 1.4436
|
|
IC CC1 C24 *N HN 1.4436 130.34 -176.24 124.18 1.0134
|
|
IC C24 N CC1 CA 1.3359 130.34 -166.57 103.53 1.5637
|
|
IC CA N *CC1 HC1 1.5637 103.53 115.21 109.79 1.1100
|
|
IC HC1 N *CC1 CC2 1.1100 109.79 123.30 112.57 1.5529
|
|
IC N CC1 CA OA1 1.4436 103.53 -162.71 117.28 1.2563
|
|
IC OA1 CC1 *CA OA2 1.2563 117.28 152.11 113.14 1.2722
|
|
IC N CC1 CC2 CC3 1.4436 112.57 56.12 114.17 1.5540
|
|
IC CC3 CC1 *CC2 HC2A 1.5540 114.17 126.04 108.53 1.1120
|
|
IC HC2A CC1 *CC2 HC2B 1.1120 108.53 114.46 107.25 1.1137
|
|
IC CC1 CC2 CC3 CG 1.5529 114.17 119.76 114.11 1.4995
|
|
IC CG CC2 *CC3 HC3A 1.4995 114.11 120.83 109.21 1.1109
|
|
IC HC3A CC2 *CC3 HC3B 1.1109 109.21 118.15 110.34 1.1107
|
|
IC CC2 CC3 CG NG 1.5540 114.11 -53.86 116.06 1.3423
|
|
IC NG CC3 *CG OG 1.3423 116.06 -178.54 119.61 1.2286
|
|
IC CC3 CG NG HG 1.4995 116.06 0.87 115.97 1.0167
|
|
IC CC3 CG NG CZ 1.4995 116.06 -179.02 130.53 1.4189
|
|
IC CG NG CZ CD1 1.3423 130.53 -7.10 125.50 1.4022
|
|
IC NG CZ CD1 CE1 1.4189 125.50 179.36 120.55 1.4034
|
|
IC CZ CD1 CE1 CP 1.4022 120.55 -0.19 119.96 1.4008
|
|
IC CD1 CE1 CP CE2 1.4034 119.96 0.01 119.92 1.4004
|
|
IC CE1 CP CE2 CD2 1.4008 119.92 0.02 119.80 1.4007
|
|
IC CE1 CZ *CD1 HD1 1.4034 120.55 179.64 120.41 1.0774
|
|
IC CE2 CZ *CD2 HD2 1.4007 120.81 179.97 119.00 1.0814
|
|
IC CP CD1 *CE1 HE1 1.4008 119.96 -179.93 119.80 1.0798
|
|
IC CP CD2 *CE2 HE2 1.4004 119.80 179.93 119.74 1.0797
|
|
IC CE1 CE2 *CP HP 1.4008 119.92 179.95 119.93 1.0796
|
|
|
|
|
|
PRES 4FBD 0.00 ! C3H2F Gamma 4-Fluoro amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HP
|
|
ATOM CE1 CG2R61 -0.100
|
|
ATOM HE1 HGR62 0.150
|
|
ATOM CP CG2R66 0.110
|
|
ATOM FP FGR1 -0.210
|
|
ATOM CE2 CG2R61 -0.100
|
|
ATOM HE2 HGR62 0.150
|
|
BOND CP FP
|
|
IC CE1 CE2 *CP FP 1.4008 119.92 179.96 119.93 1.0796
|
|
|
|
|
|
PRES 3FBD 0.00 ! C3H2F Gamma 3-Fluoro amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HE1
|
|
ATOM CD1 CG2R61 -0.100
|
|
ATOM HD1 HGR62 0.150
|
|
ATOM CE1 CG2R66 0.110
|
|
ATOM FE1 FGR1 -0.210
|
|
ATOM CP CG2R61 -0.100
|
|
ATOM HP HGR62 0.150
|
|
BOND CE1 FE1
|
|
IC CP CD1 *CE1 FE1 1.4008 119.96 -179.93 119.80 1.0798
|
|
|
|
|
|
PRES 2FBD 0.14 ! C3HF Gamma 2-Fluoro amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HD1
|
|
ATOM CE1 CG2R61 -0.100
|
|
ATOM HE1 HGR62 0.150
|
|
ATOM CD1 CG2R66 0.110
|
|
ATOM FD1 FGR1 -0.210
|
|
ATOM CZ CG2R61 0.190
|
|
BOND CD1 FD1
|
|
IC CE1 CZ *CD1 FD1 1.3985 122.02 176.60 121.03 1.3368
|
|
|
|
|
|
PRES 4FBP 0.00 ! C12H10FO2 Alpha benzyl, Gamma 4-Fluoro amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HP
|
|
GROUP ! OG CD1--CE1
|
|
ATOM CC1 CG311 0.17 ! || // \\
|
|
ATOM HC1 HGA1 0.09 ! CG--NG--CZ CP--FP
|
|
ATOM CA CG2O2 0.90 ! / HG \ __ /
|
|
ATOM OA1 OG2D1 -0.63 ! CC3 CD2--CE2
|
|
ATOM OA2 OG302 -0.49 ! \
|
|
ATOM CB CG321 -0.22 ! O24 CC2
|
|
ATOM HB1 HGA2 0.09 ! || /
|
|
ATOM HB2 HGA2 0.09 ! H Me21 C22 C24 CC1
|
|
GROUP ! | \ / \ / \ / \ __
|
|
ATOM CY CG2R61 0.00 ! C12 Me18 C20 C23 NH CA--OA1 CJ1--CK1
|
|
ATOM CJ1 CG2R61 -0.115 ! / \ | / | // \\
|
|
ATOM HJ1 HGR61 0.115 ! C11 C13---C17 OA2--CB--CY CQ
|
|
ATOM CJ2 CG2R61 -0.115 ! Me19 | | | \ __ /
|
|
ATOM HJ2 HGR61 0.115 ! C1 | C9 C14 C16 CJ2--CK2
|
|
ATOM CK1 CG2R61 -0.115 ! / \|/ \ / \ /
|
|
ATOM HK1 HGR61 0.115 ! C2 C10 C8 C15
|
|
ATOM CK2 CG2R61 -0.115 ! | | |
|
|
ATOM HK2 HGR61 0.115 ! C3 C5 C7
|
|
ATOM CQ CG2R61 -0.115 ! / \ / \ / \
|
|
ATOM HQ HGR61 0.115 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.100 ! 4FBP
|
|
ATOM HE1 HGR62 0.150
|
|
ATOM CP CG2R66 0.110
|
|
ATOM FP FGR1 -0.210
|
|
ATOM CE2 CG2R61 -0.100
|
|
ATOM HE2 HGR62 0.150
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CP FP
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5349 110.60 -171.93 114.63 1.4514
|
|
IC HB1 CB OA2 CA 1.1146 109.86 61.07 114.63 1.3430
|
|
IC HB2 CB OA2 CA 1.1156 110.43 -57.63 114.63 1.3430
|
|
IC CA OA2 CB CY 1.3430 114.63 -177.12 115.21 1.5061
|
|
IC CJ1 CY CB OA2 1.4037 119.63 48.09 115.21 1.4514
|
|
IC CB CY CJ1 CK1 1.5061 119.63 177.33 120.28 1.4016
|
|
IC CY CJ1 CK1 CQ 1.4037 120.28 0.19 119.99 1.4012
|
|
IC CJ1 CK1 CQ CK2 1.4016 119.99 -0.03 120.04 1.4009
|
|
IC CK1 CQ CK2 CJ2 1.4012 120.04 -0.22 119.92 1.4012
|
|
IC CB CY CJ2 CK2 1.5061 120.87 -177.55 120.33 1.4012
|
|
IC CK1 CY *CJ1 HJ1 1.4016 120.28 -179.34 119.52 1.0802
|
|
IC CK2 CY *CJ2 HJ2 1.4012 120.33 179.00 119.92 1.0789
|
|
IC CQ CJ1 *CK1 HK1 1.4012 119.99 -179.93 119.95 1.0805
|
|
IC CQ CJ2 *CK2 HK2 1.4009 119.92 179.15 120.02 1.0814
|
|
IC CK1 CK2 *CQ HQ 1.4012 120.04 179.61 119.92 1.0812
|
|
IC CE1 CE2 *CP FP 1.3937 122.13 178.58 118.94 1.3320
|
|
|
|
PRES 3FBP 0.00 ! C12H10FO2 Alpha benzyl, Gamma 3-Fluoro amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HE1
|
|
GROUP ! OG CD1--CE1--FE1
|
|
ATOM CC1 CG311 0.17 ! || // \\
|
|
ATOM HC1 HGA1 0.09 ! CG--NG--CZ CP
|
|
ATOM CA CG2O2 0.90 ! / HG \ __ /
|
|
ATOM OA1 OG2D1 -0.63 ! CC3 CD2--CE2
|
|
ATOM OA2 OG302 -0.49 ! \
|
|
ATOM CB CG321 -0.22 ! O24 CC2
|
|
ATOM HB1 HGA2 0.09 ! || /
|
|
ATOM HB2 HGA2 0.09 ! H Me21 C22 C24 CC1
|
|
GROUP ! | \ / \ / \ / \ __
|
|
ATOM CY CG2R61 0.00 ! C12 Me18 C20 C23 NH CA--OA1 CJ1--CK1
|
|
ATOM CJ1 CG2R61 -0.115 ! / \ | / | // \\
|
|
ATOM HJ1 HGR61 0.115 ! C11 C13---C17 OA2--CB--CY CQ
|
|
ATOM CJ2 CG2R61 -0.115 ! Me19 | | | \ __ /
|
|
ATOM HJ2 HGR61 0.115 ! C1 | C9 C14 C16 CJ2--CK2
|
|
ATOM CK1 CG2R61 -0.115 ! / \|/ \ / \ /
|
|
ATOM HK1 HGR61 0.115 ! C2 C10 C8 C15
|
|
ATOM CK2 CG2R61 -0.115 ! | | |
|
|
ATOM HK2 HGR61 0.115 ! C3 C5 C7
|
|
ATOM CQ CG2R61 -0.115 ! / \ / \ / \
|
|
ATOM HQ HGR61 0.115 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.100 ! 3FBP
|
|
ATOM HD1 HGR62 0.150
|
|
ATOM CE1 CG2R66 0.110
|
|
ATOM FE1 FGR1 -0.210
|
|
ATOM CP CG2R61 -0.100
|
|
ATOM HP HGR62 0.150
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CE1 FE1
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5310 110.63 -175.15 114.31 1.4534
|
|
IC HB1 CB OA2 CA 1.1151 110.56 55.87 114.31 1.3407
|
|
IC HB2 CB OA2 CA 1.1156 109.57 -63.30 114.31 1.3407
|
|
IC CA OA2 CB CY 1.3407 114.31 175.76 116.12 1.5054
|
|
IC CJ1 CY CB OA2 1.4053 119.56 164.70 116.12 1.4534
|
|
IC CB CY CJ1 CK1 1.5054 119.56 177.79 120.29 1.4017
|
|
IC CY CJ1 CK1 CQ 1.4053 120.29 -0.37 119.95 1.4010
|
|
IC CJ1 CK1 CQ CK2 1.4017 119.95 0.24 119.94 1.4000
|
|
IC CK1 CQ CK2 CJ2 1.4010 119.94 0.14 120.12 1.4002
|
|
IC CB CY CJ2 CK2 1.5054 120.97 -177.38 120.26 1.4002
|
|
IC CK1 CY *CJ1 HJ1 1.4017 120.29 -179.60 119.80 1.0797
|
|
IC CK2 CY *CJ2 HJ2 1.4002 120.26 178.59 119.81 1.0794
|
|
IC CQ CJ1 *CK1 HK1 1.4010 119.95 -179.67 120.07 1.0804
|
|
IC CQ CJ2 *CK2 HK2 1.4000 120.12 178.86 119.82 1.0784
|
|
IC CK1 CK2 *CQ HQ 1.4010 119.94 179.70 119.90 1.0807
|
|
IC CD1 CP *CE1 FE1 1.3934 122.09 178.24 118.96 1.3332
|
|
|
|
|
|
PRES 2FBP 0.14 ! C12H9FO2 Alpha benzyl, Gamma 2-Fluoro amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HD1
|
|
GROUP ! FD1
|
|
ATOM CC1 CG311 0.17 ! |
|
|
ATOM HC1 HGA1 0.09 ! OG CD1--CE1
|
|
ATOM CA CG2O2 0.90 ! || // \\
|
|
ATOM OA1 OG2D1 -0.63 ! CG--NG--CZ CP
|
|
ATOM OA2 OG302 -0.49 ! / HG \ __ /
|
|
ATOM CB CG321 -0.22 ! CC3 CD2--CE2
|
|
ATOM HB1 HGA2 0.09 ! \
|
|
ATOM HB2 HGA2 0.09 ! O24 CC2
|
|
GROUP ! || /
|
|
ATOM CY CG2R61 0.00 ! H Me21 C22 C24 CC1
|
|
ATOM CJ1 CG2R61 -0.115 ! | \ / \ / \ / \ __
|
|
ATOM HJ1 HGR61 0.115 ! C12 Me18 C20 C23 NH CA--OA1 CJ1--CK1
|
|
ATOM CJ2 CG2R61 -0.115 ! / \ | / | // \\
|
|
ATOM HJ2 HGR61 0.115 ! C11 C13---C17 OA2--CB--CY CQ
|
|
ATOM CK1 CG2R61 -0.115 ! Me19 | | | \ __ /
|
|
ATOM HK1 HGR61 0.115 ! C1 | C9 C14 C16 CJ2--CK2
|
|
ATOM CK2 CG2R61 -0.115 ! / \|/ \ / \ /
|
|
ATOM HK2 HGR61 0.115 ! C2 C10 C8 C15
|
|
ATOM CQ CG2R61 -0.115 ! | | |
|
|
ATOM HQ HGR61 0.115 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CE1 CG2R61 -0.100 ! HO C4 C6 OH
|
|
ATOM HE1 HGR62 0.150
|
|
ATOM CD1 CG2R66 0.110 ! 2FBP
|
|
ATOM FD1 FGR1 -0.210
|
|
ATOM CZ CG2R61 0.190
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CD1 FD1
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5324 110.58 -171.81 114.58 1.4510
|
|
IC HB1 CB OA2 CA 1.1152 109.67 65.73 114.58 1.3429
|
|
IC HB2 CB OA2 CA 1.1162 110.77 -52.90 114.58 1.3429
|
|
IC CA OA2 CB CY 1.3429 114.58 -172.25 114.95 1.5055
|
|
IC CJ1 CY CB OA2 1.4051 121.08 -129.13 114.95 1.4510
|
|
IC CB CY CJ1 CK1 1.5055 121.08 -177.36 120.29 1.4015
|
|
IC CY CJ1 CK1 CQ 1.4051 120.29 0.38 119.93 1.4010
|
|
IC CJ1 CK1 CQ CK2 1.4015 119.93 -0.45 120.04 1.4010
|
|
IC CK1 CQ CK2 CJ2 1.4010 120.04 0.10 119.98 1.4014
|
|
IC CB CY CJ2 CK2 1.5055 119.39 177.05 120.28 1.4014
|
|
IC CK1 CY *CJ1 HJ1 1.4015 120.29 179.02 119.81 1.0790
|
|
IC CK2 CY *CJ2 HJ2 1.4014 120.28 -179.17 119.50 1.0802
|
|
IC CQ CJ1 *CK1 HK1 1.4010 119.93 179.08 120.10 1.0810
|
|
IC CQ CJ2 *CK2 HK2 1.4010 119.98 -179.89 119.95 1.0805
|
|
IC CK1 CK2 *CQ HQ 1.4010 120.04 -179.60 120.00 1.0812
|
|
IC CZ CE1 *CD1 FD1 1.4058 122.69 179.26 117.93 1.3368
|
|
!End Polli's bile acids, chayan, feb2008
|
|
|
|
!Shapiro's Fatty acid Binding protein Inhibitors, chayan, feb2008
|
|
!Model compound to optimize aromatic-aliphatic ether
|
|
RESI MEOB 0.00 ! C7H8O, Methoxybenzene (aka anisole, phenyl-methyl ether), cacha
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115 ! HD1 HE1
|
|
GROUP ! | |
|
|
ATOM CD1 CG2R61 -0.115 ! CD1--CE1
|
|
ATOM HD1 HGR61 0.115 ! / \
|
|
GROUP ! HG--CG CZ--OZ--CM
|
|
ATOM CD2 CG2R61 -0.115 ! \ /
|
|
ATOM HD2 HGR61 0.115 ! CD2--CE2
|
|
GROUP ! | |
|
|
ATOM CE1 CG2R61 -0.115 ! HD2 HE2
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of
|
|
ATOM OZ OG301 -0.39 ! residue C36 and Igor's ethers should
|
|
ATOM CM CG331 -0.10 ! be better than analogy to phenol!
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ OZ OZ CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
|
|
IC CG CD1 CE1 CZ 1.3999 119.78 0.00 121.00 1.3997
|
|
IC CD1 CE1 CZ CE2 1.4007 121.00 0.00 118.94 1.4128
|
|
IC CE1 CZ CE2 CD2 1.3997 118.94 0.00 120.14 1.4039
|
|
IC CD1 CD2 *CG HG 1.3999 119.98 180.00 120.06 1.0805
|
|
IC CE1 CG *CD1 HD1 1.4007 119.78 180.00 120.21 1.0804
|
|
IC CE2 CG *CD2 HD2 1.4039 120.17 -180.00 119.86 1.0805
|
|
IC CZ CD1 *CE1 HE1 1.3997 121.00 -180.00 120.31 1.0797
|
|
IC CZ CD2 *CE2 HE2 1.4128 120.14 -180.00 117.62 1.0763
|
|
IC CE1 CE2 *CZ OZ 1.3997 118.94 -180.00 123.32 1.4094
|
|
IC CE2 CZ OZ CM 1.4128 123.32 0.00 117.32 1.4272
|
|
IC CZ OZ CM HM1 1.4094 117.32 -61.22 110.78 1.1121
|
|
IC HM1 OZ *CM HM2 1.1121 110.78 122.45 110.78 1.1121
|
|
IC HM1 OZ *CM HM3 1.1121 110.78 -118.78 108.75 1.1112
|
|
|
|
RESI ETOB 0.00 ! C8H10O, Ethoxybenzene (aka phenetole, phenyl-ethyl ether), cacha
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115 ! HD1 HE1
|
|
GROUP ! | |
|
|
ATOM CD1 CG2R61 -0.115 ! CD1--CE1
|
|
ATOM HD1 HGR61 0.115 ! / \
|
|
GROUP ! HG--CG CZ--OZ--C1--C2(Me)
|
|
ATOM CD2 CG2R61 -0.115 ! \ /
|
|
ATOM HD2 HGR61 0.115 ! CD2--CE2
|
|
GROUP ! | |
|
|
ATOM CE1 CG2R61 -0.115 ! HD2 HE2
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of
|
|
ATOM OZ OG301 -0.39 ! residue C36 and Igor's ethers should
|
|
ATOM C1 CG321 -0.01 ! be better than analogy to phenol!
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG331 -0.27
|
|
ATOM H2A HGA3 0.09
|
|
ATOM H2B HGA3 0.09
|
|
ATOM H2C HGA3 0.09
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ OZ OZ C1
|
|
BOND C1 H1A C1 H1B C1 C2
|
|
BOND C2 H2A C2 H2B C2 H2C
|
|
|
|
IC CG CD1 CE1 CZ 1.4001 119.79 0.00 120.95 1.3995
|
|
IC CD1 CE1 CZ CE2 1.4009 120.95 0.00 118.98 1.4120
|
|
IC CE1 CZ CE2 CD2 1.3995 118.98 0.00 120.18 1.4036
|
|
IC CD1 CD2 *CG HG 1.4001 119.98 -180.00 120.05 1.0805
|
|
IC CE1 CG *CD1 HD1 1.4009 119.79 180.00 120.21 1.0804
|
|
IC CE2 CG *CD2 HD2 1.4036 120.12 -180.00 119.88 1.0805
|
|
IC CZ CD1 *CE1 HE1 1.3995 120.95 180.00 120.34 1.0797
|
|
IC CZ CD2 *CE2 HE2 1.4120 120.18 180.00 117.95 1.0763
|
|
IC CE1 CE2 *CZ OZ 1.3995 118.98 -180.00 123.18 1.4086
|
|
IC CE2 CZ OZ C1 1.4120 123.18 0.00 117.39 1.4239
|
|
IC CZ OZ C1 H1A 1.4086 117.39 -60.67 110.26 1.1142
|
|
IC H1A OZ *C1 H1B 1.1142 110.26 121.34 110.26 1.1142
|
|
IC H1A OZ *C1 C2 1.1142 110.26 -119.33 107.48 1.5257
|
|
IC OZ C1 C2 H2A 1.4239 107.48 180.00 110.94 1.1094
|
|
IC H2A C1 *C2 H2B 1.1094 110.94 120.60 109.82 1.1110
|
|
IC H2A C1 *C2 H2C 1.1094 110.94 -120.60 109.82 1.1110
|
|
|
|
|
|
PRES FBID 0.00 ! C3H6O Fatty acid Binding protein Inhibitor D, cacha
|
|
! This is a phenyl-methyl ether derivative having
|
|
! methyl at 2 and ethyl acetate at 4 position
|
|
! patch combination:
|
|
! core residue Compound "FBIB" >> Compound "FBID"
|
|
|
|
DELETE ATOM CC ! HD1 HE1
|
|
DELETE ATOM HC ! | |
|
|
DELETE ATOM C1 ! (-0.5)OD1 HA1 HB1 CD1--CE1
|
|
DELETE ATOM H1A ! \ | | // \\
|
|
DELETE ATOM H1B ! CD--CA--CB--CG CZ--OH
|
|
DELETE ATOM H1C ! / | | \ __ / \
|
|
DELETE ATOM C2 ! (-0.5)OD2 HA2 HB2 CD2--CE2 CN(Me)
|
|
DELETE ATOM H2A ! | |
|
|
DELETE ATOM H2B ! HD2 CM(Me)
|
|
DELETE ATOM H2C
|
|
DELETE ATOM HH
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of
|
|
ATOM OH OG301 -0.39 ! residue C36 and Igor's ethers should
|
|
ATOM CN CG331 -0.10 ! be better than analogy to phenol!
|
|
ATOM HN1 HGA3 0.09
|
|
ATOM HN2 HGA3 0.09
|
|
ATOM HN3 HGA3 0.09
|
|
|
|
BOND CE2 CM CM HM1 CM HM2 CM HM3
|
|
BOND OH CN CN HN1 CN HN2 CN HN3
|
|
|
|
IC CZ CD2 *CE2 CM 1.4150 119.45 178.47 118.38 1.5035
|
|
IC CD2 CE2 CM HM1 1.4035 118.38 -73.69 108.56 1.1101
|
|
IC HM1 CE2 *CM HM2 1.1101 108.56 120.14 109.17 1.1105
|
|
IC HM1 CE2 *CM HM3 1.1101 108.56 -119.98 109.71 1.1110
|
|
IC CE1 CZ OH CN 1.4096 121.48 33.49 115.06 1.4278
|
|
IC CZ OH CN HN1 1.4137 115.06 -76.12 110.63 1.1113
|
|
IC HN1 OH *CN HN2 1.1113 110.63 122.41 111.24 1.1132
|
|
IC HN1 OH *CN HN3 1.1113 110.63 -118.58 108.69 1.1108
|
|
|
|
|
|
PRES FBIE 0.00 ! C2H4O Fatty acid Binding protein Inhibitor D, cacha
|
|
! This is a phenyl-methyl ether derivative having
|
|
! ethyl acetate at 4 position
|
|
! patch combination:
|
|
! core residue Compound "FBIB" >> Compound "FBIE"
|
|
|
|
DELETE ATOM CC ! HD1 HE1
|
|
DELETE ATOM HC ! | |
|
|
DELETE ATOM C1 ! (-0.5)OD1 HA1 HB1 CD1--CE1
|
|
DELETE ATOM H1A ! \ | | // \\
|
|
DELETE ATOM H1B ! CD--CA--CB--CG CZ--OH
|
|
DELETE ATOM H1C ! / | | \ __ / \
|
|
DELETE ATOM C2 ! (-0.5)OD2 HA2 HB2 CD2--CE2 CM(Me)
|
|
DELETE ATOM H2A ! | |
|
|
DELETE ATOM H2B ! HD2 HE2
|
|
DELETE ATOM H2C
|
|
DELETE ATOM HH
|
|
GROUP
|
|
ATOM HE2 HGR61 0.00
|
|
GROUP
|
|
ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of
|
|
ATOM OH OG301 -0.39 ! residue C36 and Igor's ethers should
|
|
ATOM CM CG331 -0.10 ! be better than analogy to phenol!
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CE2 HE2
|
|
BOND OH CM CM HM1 CM HM2 CM HM3
|
|
|
|
IC CZ CD2 *CE2 HE2 1.4159 120.13 -179.81 117.32 1.0785
|
|
IC CE1 CZ OH CM 1.4005 117.83 171.75 116.32 1.4272
|
|
IC CZ OH CM HM1 1.4145 116.32 -56.84 110.84 1.1126
|
|
IC HM1 OH *CM HM2 1.1126 110.84 122.15 110.67 1.1120
|
|
IC HM1 OH *CM HM3 1.1126 110.84 -118.98 108.83 1.1108
|
|
|
|
PRES FBIFR -0.10 ! C7H14 Fatty acid Binding protein Inhibitor, R-isomer, cacha
|
|
! This is IBUPROFEN (phenyl derivative having
|
|
! 2-methyl ethyl acetate at 4 position)
|
|
! core residue "FBIB" >> Compound "FBIFR"
|
|
! Orientation of the methyl group on ethyl acetate dictates R/S configuration
|
|
DELETE ATOM CA
|
|
DELETE ATOM HA1
|
|
DELETE ATOM HA2
|
|
DELETE ATOM CB
|
|
DELETE ATOM HB1
|
|
DELETE ATOM HB2 ! HD1 HE1
|
|
DELETE ATOM CC ! | |
|
|
DELETE ATOM HC ! (-0.5)OD1 CMG CD1--CE1 CN1
|
|
DELETE ATOM C1 ! \ | // \\ /
|
|
DELETE ATOM H1A ! CD--CBG--CG CZM--CM1--CM2
|
|
DELETE ATOM H1B ! / | \ __ / \
|
|
DELETE ATOM H1C ! (-0.5)OD2 HBG CD2--CE2 CN2
|
|
DELETE ATOM C2 ! | |
|
|
DELETE ATOM H2A ! HD2 HE2
|
|
DELETE ATOM H2B
|
|
DELETE ATOM H2C ! COMPOUND "FBIFR" OR "FBIFS"
|
|
DELETE ATOM CZ
|
|
DELETE ATOM OH
|
|
DELETE ATOM HH
|
|
GROUP
|
|
ATOM HE2 HGR61 0.00
|
|
GROUP
|
|
ATOM CBG CG311 -0.19
|
|
ATOM HBG HGA1 0.09
|
|
ATOM CMG CG331 -0.27
|
|
ATOM HMG1 HGA3 0.09
|
|
ATOM HMG2 HGA3 0.09
|
|
ATOM HMG3 HGA3 0.09
|
|
GROUP
|
|
ATOM CZM CG2R61 0.00
|
|
GROUP
|
|
ATOM CM1 CG321 -0.18
|
|
ATOM HM1A HGA2 0.09
|
|
ATOM HM1B HGA2 0.09
|
|
GROUP
|
|
ATOM CM2 CG311 -0.09
|
|
ATOM HM2 HGA1 0.09
|
|
GROUP
|
|
ATOM CN1 CG331 -0.27
|
|
ATOM HN1A HGA3 0.09
|
|
ATOM HN1B HGA3 0.09
|
|
ATOM HN1C HGA3 0.09
|
|
GROUP
|
|
ATOM CN2 CG331 -0.27
|
|
ATOM HN2A HGA3 0.09
|
|
ATOM HN2B HGA3 0.09
|
|
ATOM HN2C HGA3 0.09
|
|
|
|
BOND CE2 HE2
|
|
BOND CG CBG CBG CD CBG HBG CBG CMG CMG HMG1 CMG HMG2 CMG HMG3
|
|
BOND CE1 CZM CE2 CZM CZM CM1 CM1 HM1A CM1 HM1B
|
|
BOND CM1 CM2 CM2 HM2 CM2 CN1 CN1 HN1A CN1 HN1B CN1 HN1C
|
|
BOND CM2 CN2 CN2 HN2A CN2 HN2B CN2 HN2C
|
|
IMPR CD OD1 OD2 CBG
|
|
|
|
IC CG CD1 CE1 CZM 1.4074 121.22 0.25 120.04 1.4018
|
|
IC CZM CD2 *CE2 HE2 1.4038 120.33 -179.97 119.65 1.0800
|
|
IC CE2 CD2 CG CBG 1.4008 120.74 178.69 123.82 1.5308
|
|
IC CD2 CG CBG CMG 1.4107 123.82 -15.87 111.99 1.5638
|
|
IC CD2 CG CBG HBG 1.4107 123.82 -132.75 108.39 1.1103
|
|
IC CG CBG CMG HMG1 1.5308 111.99 68.31 110.42 1.1099
|
|
IC HMG1 CBG *CMG HMG2 1.1099 110.42 118.37 109.28 1.1117
|
|
IC HMG1 CBG *CMG HMG3 1.1099 110.42 -121.91 110.96 1.1084
|
|
IC CMG CG *CBG CD 1.5638 111.99 126.26 113.97 1.5510
|
|
IC CG CBG CD OD1 1.5308 113.97 1.93 120.65 1.2585
|
|
IC OD1 CBG *CD OD2 1.2585 120.65 172.14 115.78 1.2623
|
|
IC CE1 CE2 CZM CM1 2.4229 30.26 178.92 120.81 1.5097
|
|
IC CE1 CZM CM1 HM1A 1.4018 119.74 50.63 107.54 1.1109
|
|
IC HM1A CZM *CM1 HM1B 1.1109 107.54 117.28 109.24 1.1111
|
|
IC HM1A CZM *CM1 CM2 1.1109 107.54 -120.94 111.69 1.5467
|
|
IC CZM CM1 CM2 HM2 1.5097 111.69 56.61 108.58 1.1171
|
|
IC HM2 CM1 *CM2 CN1 1.1171 108.58 117.56 110.34 1.5373
|
|
IC HM2 CM1 *CM2 CN2 1.1171 108.58 -119.29 112.25 1.5383
|
|
IC CM1 CM2 CN1 HN1A 1.5467 110.34 61.99 110.14 1.1105
|
|
IC HN1A CM2 *CN1 HN1B 1.1105 110.14 119.99 110.39 1.1102
|
|
IC HN1A CM2 *CN1 HN1C 1.1105 110.14 -119.88 110.33 1.1105
|
|
IC CM1 CM2 CN2 HN2A 1.5467 112.25 60.91 110.56 1.1111
|
|
IC HN2A CM2 *CN2 HN2B 1.1111 110.56 119.90 110.46 1.1099
|
|
IC HN2A CM2 *CN2 HN2C 1.1111 110.56 -119.87 110.24 1.1101
|
|
|
|
|
|
PRES FBIFS -0.10 ! C7H14 Fatty acid Binding protein Inhibitor, S-isomer, cacha
|
|
! This is IBUPROFEN (phenyl derivative having
|
|
! 2-methyl ethyl acetate at 4 position)
|
|
! core residue "FBIB" >> Compound "FBIFS"
|
|
! Orientation of the methyl group on ethyl acetate dictates R/S configuration
|
|
DELETE ATOM CA
|
|
DELETE ATOM HA1
|
|
DELETE ATOM HA2
|
|
DELETE ATOM CB
|
|
DELETE ATOM HB1
|
|
DELETE ATOM HB2
|
|
DELETE ATOM CC ! HD1 HE1
|
|
DELETE ATOM HC ! | |
|
|
DELETE ATOM C1 ! (-0.5)OD1 CMG CD1--CE1 CN1
|
|
DELETE ATOM H1A ! \ | // \\ /
|
|
DELETE ATOM H1B ! CD--CBG--CG CZM--CM1--CM2
|
|
DELETE ATOM H1C ! / | \ __ / \
|
|
DELETE ATOM C2 ! (-0.5)OD2 HBG CD2--CE2 CN2
|
|
DELETE ATOM H2A ! | |
|
|
DELETE ATOM H2B ! HD2 HE2
|
|
DELETE ATOM H2C
|
|
DELETE ATOM CZ ! COMPOUND "FBIFR" OR "FBIFS"
|
|
DELETE ATOM OH
|
|
DELETE ATOM HH
|
|
GROUP
|
|
ATOM HE2 HGR61 0.00
|
|
GROUP
|
|
ATOM CBG CG311 -0.19
|
|
ATOM HBG HGA1 0.09
|
|
ATOM CMG CG331 -0.27
|
|
ATOM HMG1 HGA3 0.09
|
|
ATOM HMG2 HGA3 0.09
|
|
ATOM HMG3 HGA3 0.09
|
|
GROUP
|
|
ATOM CZM CG2R61 0.00
|
|
GROUP
|
|
ATOM CM1 CG321 -0.18
|
|
ATOM HM1A HGA2 0.09
|
|
ATOM HM1B HGA2 0.09
|
|
GROUP
|
|
ATOM CM2 CG311 -0.09
|
|
ATOM HM2 HGA1 0.09
|
|
GROUP
|
|
ATOM CN1 CG331 -0.27
|
|
ATOM HN1A HGA3 0.09
|
|
ATOM HN1B HGA3 0.09
|
|
ATOM HN1C HGA3 0.09
|
|
GROUP
|
|
ATOM CN2 CG331 -0.27
|
|
ATOM HN2A HGA3 0.09
|
|
ATOM HN2B HGA3 0.09
|
|
ATOM HN2C HGA3 0.09
|
|
|
|
BOND CE2 HE2
|
|
BOND CG CBG CBG HBG CBG CD CBG CMG CMG HMG1 CMG HMG2 CMG HMG3
|
|
BOND CE1 CZM CE2 CZM CZM CM1 CM1 HM1A CM1 HM1B
|
|
BOND CM1 CM2 CM2 HM2 CM2 CN1 CN1 HN1A CN1 HN1B CN1 HN1C
|
|
BOND CM2 CN2 CN2 HN2A CN2 HN2B CN2 HN2C
|
|
IMPR CD OD1 OD2 CBG
|
|
|
|
IC CG CD1 CE1 CZM 1.4067 120.82 0.59 120.10 1.4030
|
|
IC CZM CD2 *CE2 HE2 1.4050 120.15 -179.82 119.75 1.0799
|
|
IC CE2 CD2 CG CBG 1.3998 120.76 178.17 119.92 1.5233
|
|
IC CD2 CG CBG CMG 1.4058 119.92 -112.06 107.62 1.5610 ! S-isomer
|
|
IC CD2 CG CBG HBG 1.4058 119.92 5.06 110.49 1.1095 ! S-isomer
|
|
IC CG CBG CMG HMG1 1.5233 107.62 55.81 110.88 1.1088
|
|
IC HMG1 CBG *CMG HMG2 1.1088 110.88 119.89 109.40 1.1116
|
|
IC HMG1 CBG *CMG HMG3 1.1088 110.88 -121.32 110.59 1.1099
|
|
IC CMG CG *CBG CD 1.5610 107.62 -124.32 115.01 1.5504
|
|
IC CG CBG CD OD1 1.5233 115.01 -1.31 120.84 1.2583
|
|
IC OD1 CBG *CD OD2 1.2583 120.84 -175.49 115.85 1.2621
|
|
IC CE1 CE2 CZM CM1 2.4256 30.23 179.20 120.79 1.5096
|
|
IC CE1 CZM CM1 HM1A 1.4030 119.71 50.70 107.54 1.1109
|
|
IC HM1A CZM *CM1 HM1B 1.1109 107.54 117.31 109.24 1.1110
|
|
IC HM1A CZM *CM1 CM2 1.1109 107.54 -120.92 111.68 1.5467
|
|
IC CZM CM1 CM2 HM2 1.5096 111.68 56.65 108.57 1.1172
|
|
IC HM2 CM1 *CM2 CN1 1.1172 108.57 117.56 110.34 1.5373
|
|
IC HM2 CM1 *CM2 CN2 1.1172 108.57 -119.28 112.26 1.5383
|
|
IC CM1 CM2 CN1 HN1A 1.5467 110.34 62.00 110.14 1.1105
|
|
IC HN1A CM2 *CN1 HN1B 1.1105 110.14 119.98 110.39 1.1103
|
|
IC HN1A CM2 *CN1 HN1C 1.1105 110.14 -119.89 110.33 1.1105
|
|
IC CM1 CM2 CN2 HN2A 1.5467 112.26 60.95 110.56 1.1111
|
|
IC HN2A CM2 *CN2 HN2B 1.1111 110.56 119.89 110.46 1.1099
|
|
IC HN2A CM2 *CN2 HN2C 1.1111 110.56 -119.88 110.25 1.1101
|
|
!End Shapiro's Fatty acid Binding protein Inhibitors, chayan, feb2008
|
|
|
|
!Fundamental functional groups, kevo, feb2008
|
|
RESI ACN 0.000 ! C2H3N, acetonitrile, kevo
|
|
GROUP
|
|
ATOM C1 CG331 -0.17
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C2 CG1N1 0.36
|
|
ATOM N3 NG1T1 -0.46
|
|
|
|
BOND C1 C2 C2 N3
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
IC N3 C2 C1 H11 0.0000 179.90 0.00 0.00 0.0000
|
|
IC C2 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 H11 *C1 H13 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
!End fundamental functional groups, kevo, feb2008
|
|
|
|
!Continuation of Maybridge list, kevo, feb2008
|
|
RESI 3HPR 0.000 ! C4H5N, 3H-pyrrole, kevo
|
|
!RING 5 N1 C2 C3 C4 C5
|
|
GROUP
|
|
ATOM N1 NG2R50 -0.60
|
|
ATOM C2 CG2R52 0.10
|
|
ATOM H2 HGR52 0.13 ! H31 H4
|
|
ATOM C3 CG3C52 0.05 ! \ /
|
|
ATOM H31 HGA2 0.09 ! H32--C3---C4
|
|
ATOM H32 HGA2 0.09 ! | ||
|
|
ATOM C4 CG2R51 -0.30 ! C2 C5
|
|
ATOM H4 HGR51 0.18 ! / \\ / \
|
|
ATOM C5 CG2R51 0.12 ! H2 N1 H5
|
|
ATOM H5 HGR52 0.14
|
|
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1
|
|
BOND C2 H2 C3 H31 C3 H32 C4 H4 C5 H5
|
|
IC C3 C4 C5 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 N1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 3HIN 0.000 ! C8H7N, 3H-indole, kevo
|
|
!RING 5 N1 C2 C3 C4 C9
|
|
!RING 6 C4 C5 C6 C7 C8 C9
|
|
GROUP
|
|
ATOM N1 NG2R50 -0.61
|
|
ATOM C2 CG2R52 0.18
|
|
ATOM H2 HGR52 0.11
|
|
ATOM C3 CG3C52 -0.09 ! H5
|
|
ATOM H31 HGA2 0.09 ! |
|
|
ATOM H32 HGA2 0.09 ! H31 C5
|
|
ATOM C4 CG2RC0 0.25 ! \ / \\
|
|
ATOM C5 CG2R61 -0.36 ! H32--C3---C4 C6--H6
|
|
ATOM H5 HGR61 0.20 ! | || |
|
|
ATOM C6 CG2R61 -0.22 ! C2 C9 C7--H7
|
|
ATOM H6 HGR61 0.21 ! / \\ / \ //
|
|
ATOM C7 CG2R61 -0.21 ! H2 N1 C8
|
|
ATOM H7 HGR61 0.21 ! |
|
|
ATOM C8 CG2R61 -0.34 ! H8
|
|
ATOM H8 HGR61 0.26
|
|
ATOM C9 CG2RC0 0.23
|
|
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 N1 C4 C9
|
|
BOND C2 H2 C3 H31 C3 H32
|
|
BOND C5 H5 C6 H6 C7 H7 C8 H8
|
|
IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
RESI INDI 0.000 ! C8H9N, indoline, kevo
|
|
!RING 5 N1 C2 C3 C4 C9
|
|
!RING 6 C4 C5 C6 C7 C8 C9
|
|
GROUP
|
|
ATOM N1 NG3C51 -0.68
|
|
ATOM H1 HGP1 0.33
|
|
ATOM C2 CG3C52 0.00
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09 ! H5
|
|
ATOM C3 CG3C52 -0.12 ! |
|
|
ATOM H31 HGA2 0.09 ! H31 C5
|
|
ATOM H32 HGA2 0.09 ! \ / \\
|
|
ATOM C4 CG2RC0 0.11 ! H32--C3---C4 C6--H6
|
|
ATOM C5 CG2R61 -0.40 ! | || |
|
|
ATOM H5 HGR61 0.24 ! H22--C2 C9 C7--H7
|
|
ATOM C6 CG2R61 -0.27 ! / \ / \ //
|
|
ATOM H6 HGR61 0.22 ! H21 N1 C8
|
|
ATOM C7 CG2R61 -0.20 ! | |
|
|
ATOM H7 HGR61 0.20 ! H1 H8
|
|
ATOM C8 CG2R61 -0.29
|
|
ATOM H8 HGR61 0.21
|
|
ATOM C9 CG2RC0 0.29
|
|
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 N1 C4 C9
|
|
BOND N1 H1 C2 H21 C2 H22 C3 H31 C3 H32
|
|
BOND C5 H5 C6 H6 C7 H7 C8 H8
|
|
IC N1 C2 C3 C4 0.0000 0.00 330.00 0.00 0.0000
|
|
IC C2 C3 C4 C9 0.0000 0.00 20.00 0.00 0.0000
|
|
IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C2 *N1 H1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 N1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
RESI ZFUR 0.000 ! C8H6O, benzofuran (there's only 1 benzofuran), kevo
|
|
!RING 5 O1 C2 C3 C4 C9
|
|
!RING 6 C4 C5 C6 C7 C8 C9
|
|
GROUP
|
|
ATOM O1 OG2R50 -0.28
|
|
ATOM C2 CG2R51 0.02
|
|
ATOM H2 HGR52 0.18 ! H5
|
|
ATOM C3 CG2R51 -0.40 ! |
|
|
ATOM H3 HGR51 0.25 ! H3 C5
|
|
ATOM C4 CG2RC0 0.15 ! \ / \\
|
|
ATOM C5 CG2R61 -0.33 ! C3---C4 C6--H6
|
|
ATOM H5 HGR61 0.24 ! || || |
|
|
ATOM C6 CG2R61 -0.28 ! C2 C9 C7--H7
|
|
ATOM H6 HGR61 0.23 ! / \ / \ //
|
|
ATOM C7 CG2R61 -0.21 ! H2 O1 C8
|
|
ATOM H7 HGR61 0.22 ! |
|
|
ATOM C8 CG2R61 -0.34 ! H8
|
|
ATOM H8 HGR61 0.24
|
|
ATOM C9 CG2RC0 0.31
|
|
|
|
BOND O1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 O1 C4 C9
|
|
BOND C2 H2 C3 H3
|
|
BOND C5 H5 C6 H6 C7 H7 C8 H8
|
|
IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 O1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI ZTHP 0.000 ! C8H6S, benzothiophene (there's only 1 benzothiophene), kevo
|
|
!RING 5 S1 C2 C3 C4 C9
|
|
!RING 6 C4 C5 C6 C7 C8 C9
|
|
GROUP
|
|
ATOM S1 SG2R50 -0.16
|
|
ATOM C2 CG2R51 -0.09
|
|
ATOM H2 HGR52 0.18 ! H5
|
|
ATOM C3 CG2R51 -0.28 ! |
|
|
ATOM H3 HGR51 0.21 ! H3 C5
|
|
ATOM C4 CG2RC0 0.17 ! \ / \\
|
|
ATOM C5 CG2R61 -0.34 ! C3---C4 C6--H6
|
|
ATOM H5 HGR61 0.24 ! || || |
|
|
ATOM C6 CG2R61 -0.29 ! C2 C9 C7--H7
|
|
ATOM H6 HGR61 0.24 ! / \ / \ //
|
|
ATOM C7 CG2R61 -0.21 ! H2 S1 C8
|
|
ATOM H7 HGR61 0.21 ! |
|
|
ATOM C8 CG2R61 -0.23 ! H8
|
|
ATOM H8 HGR61 0.24
|
|
ATOM C9 CG2RC0 0.11
|
|
|
|
BOND S1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 S1 C4 C9
|
|
BOND C2 H2 C3 H3
|
|
BOND C5 H5 C6 H6 C7 H7 C8 H8
|
|
IC S1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 S1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI ZTHZ 0.000 ! C7H5NS, benzothiazole, kevo
|
|
!RING 5 S1 C2 N3 C4 C9
|
|
!RING 6 C4 C5 C6 C7 C8 C9
|
|
GROUP
|
|
ATOM S1 SG2R50 -0.25
|
|
ATOM C2 CG2R53 0.16
|
|
ATOM H2 HGR52 0.18 ! H5
|
|
ATOM N3 NG2R50 -0.69 ! |
|
|
ATOM C4 CG2RC0 0.64 ! C5
|
|
ATOM C5 CG2R61 -0.46 ! / \\
|
|
ATOM H5 HGR61 0.26 ! N3---C4 C6--H6
|
|
ATOM C6 CG2R61 -0.29 ! || || |
|
|
ATOM H6 HGR61 0.26 ! C2 C9 C7--H7
|
|
ATOM C7 CG2R61 -0.38 ! / \ / \ //
|
|
ATOM H7 HGR61 0.26 ! H2 S1 C8
|
|
ATOM C8 CG2R61 -0.24 ! |
|
|
ATOM H8 HGR61 0.22 ! H8
|
|
ATOM C9 CG2RC0 0.33
|
|
|
|
BOND S1 C2 C2 N3 N3 C4 C4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 S1 C4 C9
|
|
BOND C2 H2
|
|
BOND C5 H5 C6 H6 C7 H7 C8 H8
|
|
IC S1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N3 C4 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 N3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 S1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PUR9 0.00 ! C5H4N4, purine (N9H-tautomer), kevo
|
|
!RING 5 C5 N7 C8 N9 C4
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM C5 CG2RC0 0.30
|
|
ATOM N7 NG2R50 -0.73
|
|
ATOM C8 CG2R53 0.37 ! H6
|
|
ATOM H8 HGR52 0.09 ! |
|
|
ATOM N9 NG2R51 -0.19 ! C6
|
|
ATOM H9 HGP1 0.29 ! // \
|
|
ATOM N1 NG2R62 -0.73 ! N1 C5--N7\\
|
|
ATOM C2 CG2R64 0.50 ! | || C8-H8
|
|
ATOM H2 HGR62 0.14 ! C2 C4--N9/
|
|
ATOM N3 NG2R62 -0.77 ! / \\ / \
|
|
ATOM C4 CG2RC0 0.44 ! H2 N3 H9
|
|
ATOM C6 CG2R61 0.09 ! Was: CG2R64. See: PYRM.
|
|
ATOM H6 HGR62 0.20
|
|
|
|
BOND N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1
|
|
BOND C5 N7 N7 C8 C8 N9 N9 C4
|
|
BOND C2 H2 C6 H6 C8 H8 N9 H9
|
|
IC N7 C8 N9 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N9 C8 N7 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 N7 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 N7 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 N1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C4 *N9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PUR7 0.00 ! C5H4N4, purine (N7H-tautomer), kevo
|
|
!RING 5 C5 N7 C8 N9 C4
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM C5 CG2RC0 0.23
|
|
ATOM N7 NG2R51 -0.22
|
|
ATOM H7 HGP1 0.26 ! H6
|
|
ATOM C8 CG2R53 0.32 ! |
|
|
ATOM H8 HGR52 0.12 ! C6 H7
|
|
ATOM N9 NG2R50 -0.57 ! // \ /
|
|
ATOM N1 NG2R62 -0.78 ! N1 C5--N7\
|
|
ATOM C2 CG2R64 0.48 ! | || C8-H8
|
|
ATOM H2 HGR62 0.13 ! C2 C4--N9//
|
|
ATOM N3 NG2R62 -0.58 ! / \\ /
|
|
ATOM C4 CG2RC0 0.21 ! H2 N3
|
|
ATOM C6 CG2R61 0.31
|
|
ATOM H6 HGR62 0.09
|
|
|
|
BOND N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1
|
|
BOND C5 N7 N7 C8 C8 N9 N9 C4
|
|
BOND C2 H2 C6 H6 C8 H8 N7 H7
|
|
IC N7 C8 N9 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N9 C8 N7 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 N7 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 N7 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 N1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C8 *N7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
!End continuation of Maybridge list, kevo, feb2008
|
|
|
|
!Continuation of Maybridge list, kevo and erh, jun2008
|
|
RESI CPDE 0.000 ! C5H6, cyclopentadiene, kevo
|
|
!RING 5 C1 C2 C3 C4 C5
|
|
ATOM C1 CG3C52 0.10
|
|
ATOM H11 HGA2 0.09 ! H3 H4
|
|
ATOM H12 HGA2 0.09 ! \ /
|
|
ATOM C2 CG2R51 -0.36 ! C3----C4
|
|
ATOM H2 HGR51 0.22 ! || ||
|
|
ATOM C3 CG2R51 -0.22 ! C2 C5
|
|
ATOM H3 HGR51 0.22 ! / \ / \
|
|
ATOM C4 CG2R51 -0.22 ! H2 C1 H5
|
|
ATOM H4 HGR51 0.22 ! /\
|
|
ATOM C5 CG2R51 -0.36 ! H11 H12
|
|
ATOM H5 HGR51 0.22
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C1 C1 H11 C1 H12
|
|
BOND C2 H2 C3 H3 C4 H4 C5 H5
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C2 *C1 H12 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C1 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI INDE 0.00 ! C9H8, indene, kevo
|
|
!RING 5 C1 C2 C3 C4 C9
|
|
!RING 6 C4 C5 C6 C7 C8 C9
|
|
GROUP
|
|
ATOM C1 CG3C52 0.02
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
ATOM C2 CG2R51 -0.30 ! H5
|
|
ATOM H2 HGR51 0.22 ! |
|
|
ATOM C3 CG2R51 -0.43 ! H3 C5
|
|
ATOM H3 HGR51 0.26 ! \ / \\
|
|
ATOM C4 CG2RC0 0.24 ! C3----C4 C6 -H6
|
|
ATOM C5 CG2R61 -0.33 ! || || |
|
|
ATOM H5 HGR61 0.22 ! C2 C9 C7 -H7
|
|
ATOM C6 CG2R61 -0.19 ! / \ / \ //
|
|
ATOM H6 HGR61 0.20 ! H2 C1 C8
|
|
ATOM C7 CG2R61 -0.22 ! /\ |
|
|
ATOM H7 HGR61 0.21 ! H11 H12 H8
|
|
ATOM C8 CG2R61 -0.36
|
|
ATOM H8 HGR61 0.22
|
|
ATOM C9 CG2RC0 0.06
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C4 C9 C9 C1
|
|
BOND C1 H11 C1 H12 C2 H2 C3 H3
|
|
BOND C5 H5 C6 H6 C7 H7 C8 H8
|
|
IC C9 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C9 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C9 *C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C1 *C9 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C9 C8 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C9 C2 *C1 H12 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI CRBZ 0.00 ! C12H9N, Carbazole, erh
|
|
!RING 6 C1 C2 C3 C4 C5 C13
|
|
!RING 5 C5 C6 C11 N12 C13
|
|
!RING 6 C6 C7 C8 C9 C10 C11
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.180
|
|
ATOM H1 HGR61 0.180
|
|
ATOM C2 CG2R61 -0.180
|
|
ATOM H2 HGR61 0.180
|
|
ATOM C3 CG2R61 -0.180
|
|
ATOM H3 HGR61 0.180
|
|
ATOM C4 CG2R61 -0.270 ! H4 H7
|
|
ATOM H4 HGR61 0.270 ! | |
|
|
ATOM C5 CG2R67 -0.200 ! C4 C7
|
|
ATOM C6 CG2R67 -0.200 ! // \ / \\
|
|
ATOM C7 CG2R61 -0.270 ! H3--C3 C5----C6 C8--H8
|
|
ATOM H7 HGR61 0.270 ! | || || |
|
|
ATOM C8 CG2R61 -0.180 ! H2--C2 C13 C11 C9--H9
|
|
ATOM H8 HGR61 0.180 ! \\ / \ / \ //
|
|
ATOM C9 CG2R61 -0.180 ! C1 N12 C10
|
|
ATOM H9 HGR61 0.180 ! | | |
|
|
ATOM C10 CG2R61 -0.180 ! H1 H12 H10
|
|
ATOM H10 HGR61 0.180
|
|
ATOM C11 CG2RC0 0.200
|
|
ATOM N12 NG2R51 -0.300
|
|
ATOM H12 HGP1 0.300
|
|
ATOM C13 CG2RC0 0.200
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11
|
|
BOND C11 N12 N12 C13 C13 C1 C5 C13 C6 C11
|
|
BOND C1 H1 C2 H2 C3 H3 C4 H4 C7 H7
|
|
BOND C8 H8 C9 H9 C10 H10 N12 H12
|
|
IC C5 C13 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C13 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C13 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C13 N12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C13 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C5 C6 C11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N12 C6 *C11 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C11 *C6 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C11 C10 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C13 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C13 *N12 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI FLRN 0.00 ! C13H10, Fluorene, erh
|
|
!RING 6 C1 C2 C3 C4 C5 C13
|
|
!RING 5 C5 C6 C11 C12 C13
|
|
!RING 6 C6 C7 C8 C9 C10 C11
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.140
|
|
ATOM H1 HGR61 0.140
|
|
ATOM C2 CG2R61 -0.170
|
|
ATOM H2 HGR61 0.170
|
|
ATOM C3 CG2R61 -0.190
|
|
ATOM H3 HGR61 0.190
|
|
ATOM C4 CG2R61 -0.280 ! H4 H7
|
|
ATOM H4 HGR61 0.280 ! | |
|
|
ATOM C5 CG2R67 -0.240 ! C4 C7
|
|
ATOM C6 CG2R67 -0.240 ! // \ / \\
|
|
ATOM C7 CG2R61 -0.280 ! H3--C3 C5----C6 C8--H8
|
|
ATOM H7 HGR61 0.280 ! | || || |
|
|
ATOM C8 CG2R61 -0.190 ! H2--C2 C13 C11 C9--H9
|
|
ATOM H8 HGR61 0.190 ! \\ / \ / \ //
|
|
ATOM C9 CG2R61 -0.170 ! C1 C12 C10
|
|
ATOM H9 HGR61 0.170 ! | / \ |
|
|
ATOM C10 CG2R61 -0.140 ! H1 H21 H22 H10
|
|
ATOM H10 HGR61 0.140
|
|
ATOM C11 CG2RC0 0.240
|
|
ATOM C12 CG3C52 -0.180
|
|
ATOM H21 HGA2 0.090
|
|
ATOM H22 HGA2 0.090
|
|
ATOM C13 CG2RC0 0.240
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11
|
|
BOND C11 C12 C12 C13 C13 C1 C5 C13 C6 C11
|
|
BOND C1 H1 C2 H2 C3 H3 C4 H4 C7 H7
|
|
BOND C8 H8 C9 H9 C10 H10 C12 H21 C12 H22
|
|
IC C5 C13 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C13 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C13 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C13 C12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C13 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C5 C6 C11 0.0000 0.00 5.00 0.00 0.0000 ! Deliberate distorsion!
|
|
IC C5 C11 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 ! Deviating def to make above work
|
|
IC C7 C6 C11 C10 0.0000 0.00 0.00 0.00 0.0000 ! Deviating def to make above work
|
|
IC C11 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C11 C10 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C13 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C13 *C12 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C11 C13 *C12 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI NAFT 0.00 ! C10H8, Naphtalene, kevo
|
|
!RING 6 C1 C2 C3 C4 C5 C10
|
|
!RING 6 C5 C6 C7 C8 C9 C10
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115 ! H4 H6
|
|
ATOM H3 HGR61 0.115 ! | |
|
|
ATOM C4 CG2R61 -0.115 ! C4 C6
|
|
ATOM H4 HGR61 0.115 ! // \ / \\
|
|
ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7
|
|
ATOM C6 CG2R61 -0.115 ! | || |
|
|
ATOM H6 HGR61 0.115 ! H2--C2 C10 C8--H8
|
|
ATOM C7 CG2R61 -0.115 ! \\ / \ //
|
|
ATOM H7 HGR61 0.115 ! C1 C9
|
|
ATOM C8 CG2R61 -0.115 ! | |
|
|
ATOM H8 HGR61 0.115 ! H1 H9
|
|
ATOM C9 CG2R61 -0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM C10 CG2R61 0.000
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C9 C10 C5 C10 C1 C10
|
|
BOND C1 H1 C2 H2 C3 H3 C4 H4
|
|
BOND C6 H6 C7 H7 C8 H8 C9 H9
|
|
IC C5 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI QINL 0.00 ! C9H7N, Quinoline, kevo and erh
|
|
!RING 6 N1 C2 C3 C4 C5 C10
|
|
!RING 6 C5 C6 C7 C8 C9 C10
|
|
GROUP
|
|
ATOM N1 NG2R60 -0.640
|
|
ATOM C2 CG2R61 0.160
|
|
ATOM H2 HGR62 0.140
|
|
ATOM C3 CG2R61 -0.115 ! H4 H6
|
|
ATOM H3 HGR61 0.115 ! | |
|
|
ATOM C4 CG2R61 -0.115 ! C4 C6
|
|
ATOM H4 HGR61 0.115 ! // \ / \\
|
|
ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7
|
|
ATOM C6 CG2R61 -0.115 ! | || |
|
|
ATOM H6 HGR61 0.115 ! H2--C2 C10 C8--H8
|
|
ATOM C7 CG2R61 -0.115 ! \\ / \ //
|
|
ATOM H7 HGR61 0.115 ! N1 C9
|
|
ATOM C8 CG2R61 -0.115 ! |
|
|
ATOM H8 HGR61 0.115 ! H9
|
|
ATOM C9 CG2R61 -0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM C10 CG2R61 0.340
|
|
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C9 C10 C5 C10 N1 C10
|
|
BOND C2 H2 C3 H3 C4 H4
|
|
BOND C6 H6 C7 H7 C8 H8 C9 H9
|
|
IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI IQIN 0.00 ! C9H7N, Isoquinoline, erh
|
|
!RING 6 C1 N2 C3 C4 C5 C10
|
|
!RING 6 C5 C6 C7 C8 C9 C10
|
|
GROUP
|
|
ATOM C1 CG2R61 0.17
|
|
ATOM H1 HGR62 0.15
|
|
ATOM N2 NG2R60 -0.61
|
|
ATOM C3 CG2R61 0.12 ! H4 H6
|
|
ATOM H3 HGR62 0.14 ! | |
|
|
ATOM C4 CG2R61 -0.115 ! C4 C6
|
|
ATOM H4 HGR61 0.115 ! // \ / \\
|
|
ATOM C5 CG2R61 0.05 ! H3--C3 C5 C7--H7
|
|
ATOM C6 CG2R61 -0.115 ! | || |
|
|
ATOM H6 HGR61 0.115 ! N2 C10 C8--H8
|
|
ATOM C7 CG2R61 -0.115 ! \\ / \ //
|
|
ATOM H7 HGR61 0.115 ! C1 C9
|
|
ATOM C8 CG2R61 -0.115 ! | |
|
|
ATOM H8 HGR61 0.115 ! H1 H9
|
|
ATOM C9 CG2R61 -0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM C10 CG2R61 -0.02
|
|
|
|
BOND C1 N2 N2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C9 C10 C5 C10 C1 C10
|
|
BOND C1 H1 C3 H3 C4 H4
|
|
BOND C6 H6 C7 H7 C8 H8 C9 H9
|
|
IC C5 C10 C1 N2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 N2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI CINL 0.00 ! C8H6N2, Cinnoline, erh
|
|
!RING 6 N1 N2 C3 C4 C5 C10
|
|
!RING 6 C5 C6 C7 C8 C9 C10
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.500
|
|
ATOM N2 NG2R62 -0.450
|
|
ATOM C3 CG2R61 0.350 ! H4 H6
|
|
ATOM H3 HGR62 0.070 ! | |
|
|
ATOM C4 CG2R61 -0.160 ! C4 C6
|
|
ATOM H4 HGR61 0.180 ! // \ / \\
|
|
ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7
|
|
ATOM C6 CG2R61 -0.115 ! | || |
|
|
ATOM H6 HGR61 0.115 ! N2 C10 C8--H8
|
|
ATOM C7 CG2R61 -0.115 ! \\ / \ //
|
|
ATOM H7 HGR61 0.115 ! N1 C9
|
|
ATOM C8 CG2R61 -0.115 ! |
|
|
ATOM H8 HGR61 0.115 ! H9
|
|
ATOM C9 CG2R61 -0.160
|
|
ATOM H9 HGR61 0.180
|
|
ATOM C10 CG2R61 0.490
|
|
|
|
BOND N1 N2 N2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C9 C10 C5 C10 N1 C10
|
|
BOND C3 H3 C4 H4 C6 H6
|
|
BOND C7 H7 C8 H8 C9 H9
|
|
IC C5 C10 N1 N2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI FTAZ 0.00 ! C8H6N2, Phthalazine, erh
|
|
!RING 6 C1 N2 N3 C4 C5 C10
|
|
!RING 6 C5 C6 C7 C8 C9 C10
|
|
GROUP
|
|
ATOM C1 CG2R61 0.340
|
|
ATOM H1 HGR62 0.080
|
|
ATOM N2 NG2R62 -0.490
|
|
ATOM N3 NG2R62 -0.490 ! H4 H6
|
|
ATOM C4 CG2R61 0.340 ! | |
|
|
ATOM H4 HGR62 0.080 ! C4 C6
|
|
ATOM C5 CG2R61 0.070 ! // \ / \\
|
|
ATOM C6 CG2R61 -0.115 ! N3 C5 C7--H7
|
|
ATOM H6 HGR61 0.115 ! | || |
|
|
ATOM C7 CG2R61 -0.115 ! N2 C10 C8--H8
|
|
ATOM H7 HGR61 0.115 ! \\ / \ //
|
|
ATOM C8 CG2R61 -0.115 ! C1 C9
|
|
ATOM H8 HGR61 0.115 ! | |
|
|
ATOM C9 CG2R61 -0.115 ! H1 H9
|
|
ATOM H9 HGR61 0.115
|
|
ATOM C10 CG2R61 0.070
|
|
|
|
BOND C1 N2 N2 N3 N3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C9 C10 C5 C10 C1 C10
|
|
BOND C1 H1 C4 H4 C6 H6
|
|
BOND C7 H7 C8 H8 C9 H9
|
|
IC C5 C10 C1 N2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 N2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI QINZ 0.00 ! C8H6N2, Quinazoline, erh
|
|
!RING 6 N1 C2 N3 C4 C5 C10
|
|
!RING 6 C5 C6 C7 C8 C9 C10
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.810
|
|
ATOM C2 CG2R64 0.520
|
|
ATOM H2 HGR62 0.140
|
|
ATOM N3 NG2R62 -0.750 ! H4 H6
|
|
ATOM C4 CG2R61 0.280 ! | |
|
|
ATOM H4 HGR62 0.130 ! C4 C6
|
|
ATOM C5 CG2R61 0.020 ! // \ / \\
|
|
ATOM C6 CG2R61 -0.115 ! N3 C5 C7--H7
|
|
ATOM H6 HGR61 0.115 ! | || |
|
|
ATOM C7 CG2R61 -0.115 ! H2--C2 C10 C8--H8
|
|
ATOM H7 HGR61 0.115 ! \\ / \ //
|
|
ATOM C8 CG2R61 -0.115 ! N1 C9
|
|
ATOM H8 HGR61 0.115 ! |
|
|
ATOM C9 CG2R61 -0.115 ! H9
|
|
ATOM H9 HGR61 0.115
|
|
ATOM C10 CG2R61 0.470
|
|
|
|
BOND N1 C2 C2 N3 N3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C9 C10 C5 C10 N1 C10
|
|
BOND C2 H2 C4 H4 C6 H6
|
|
BOND C7 H7 C8 H8 C9 H9
|
|
IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 N3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI QINX 0.00 ! C8H6N2, Quinoxaline, erh
|
|
!RING 6 N1 C2 C3 N4 C5 C10
|
|
!RING 6 C5 C6 C7 C8 C9 C10
|
|
GROUP
|
|
ATOM N1 NG2R60 -0.580
|
|
ATOM C2 CG2R61 0.090
|
|
ATOM H2 HGR62 0.160
|
|
ATOM C3 CG2R61 0.090 ! H6
|
|
ATOM H3 HGR62 0.160 ! |
|
|
ATOM N4 NG2R60 -0.580 ! N4 C6
|
|
ATOM C5 CG2R61 0.330 ! // \ / \\
|
|
ATOM C6 CG2R61 -0.115 ! H3--C3 C5 C7--H7
|
|
ATOM H6 HGR61 0.115 ! | || |
|
|
ATOM C7 CG2R61 -0.115 ! H2--C2 C10 C8--H8
|
|
ATOM H7 HGR61 0.115 ! \\ / \ //
|
|
ATOM C8 CG2R61 -0.115 ! N1 C9
|
|
ATOM H8 HGR61 0.115 ! |
|
|
ATOM C9 CG2R61 -0.115 ! H9
|
|
ATOM H9 HGR61 0.115
|
|
ATOM C10 CG2R61 0.330
|
|
|
|
BOND N1 C2 C2 C3 C3 N4 N4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C9 C10 C5 C10 N1 C10
|
|
BOND C2 H2 C3 H3 C6 H6
|
|
BOND C7 H7 C8 H8 C9 H9
|
|
IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C10 C5 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 N4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 N4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 18NFD 0.00 ! C8H6N2, 1,8-naphthyridine, erh
|
|
!RING 6 N1 C2 C3 C4 C5 C10
|
|
!RING 6 C5 C6 C7 C8 N9 C10
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.660
|
|
ATOM C2 CG2R61 0.330
|
|
ATOM H2 HGR62 0.090
|
|
ATOM C3 CG2R61 -0.115 ! H4 H6
|
|
ATOM H3 HGR61 0.115 ! | |
|
|
ATOM C4 CG2R61 -0.115 ! C4 C6
|
|
ATOM H4 HGR61 0.115 ! // \ / \\
|
|
ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7
|
|
ATOM C6 CG2R61 -0.115 ! | || |
|
|
ATOM H6 HGR61 0.115 ! H2--C2 C10 C8--H8
|
|
ATOM C7 CG2R61 -0.115 ! \\ / \ //
|
|
ATOM H7 HGR61 0.115 ! N1 N9
|
|
ATOM C8 CG2R61 0.330
|
|
ATOM H8 HGR62 0.090
|
|
ATOM N9 NG2R62 -0.660
|
|
ATOM C10 CG2R64 0.480
|
|
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 N9
|
|
BOND N9 C10 C5 C10 N1 C10
|
|
BOND C2 H2 C3 H3 C4 H4
|
|
BOND C6 H6 C7 H7 C8 H8
|
|
IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C5 *C10 N9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 N9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PTID 0.00 ! C6H4N4, pteridine, erh
|
|
!RING 6 N1 C2 N3 C4 C5 C10
|
|
!RING 6 C5 N6 C7 C8 N9 C10
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.710
|
|
ATOM C2 CG2R64 0.500
|
|
ATOM H2 HGR62 0.140
|
|
ATOM N3 NG2R62 -0.700 ! H4
|
|
ATOM C4 CG2R61 0.110 ! |
|
|
ATOM H4 HGR62 0.180 ! C4 N6
|
|
ATOM C5 CG2R61 0.450 ! // \ / \\
|
|
ATOM N6 NG2R60 -0.640 ! N3 C5 C7--H7
|
|
ATOM C7 CG2R61 0.185 ! | || |
|
|
ATOM H7 HGR62 0.105 ! H2--C2 C10 C8--H8
|
|
ATOM C8 CG2R61 0.320 ! \\ / \ //
|
|
ATOM H8 HGR62 0.090 ! N1 N9
|
|
ATOM N9 NG2R62 -0.650
|
|
ATOM C10 CG2R64 0.620
|
|
! Manual init guess (analogy to PYZN, PYRM, PUR9 and PUR7)
|
|
|
|
BOND N1 C2 C2 N3 N3 C4 C4 C5
|
|
BOND C5 N6 N6 C7 C7 C8 C8 N9
|
|
BOND N9 C10 C5 C10 N1 C10
|
|
BOND C2 H2 C4 H4 C7 H7 C8 H8
|
|
IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C5 *C10 N9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 N6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 N6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 N9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 N3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI ANTR 0.00 ! C14H10, Anthracene, kevo and erh
|
|
!RING 6 C1 C2 C3 C4 C5 C14
|
|
!RING 6 C5 C6 C7 C12 C13 C14
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115 ! H4 H6 H8
|
|
ATOM C5 CG2R61 0.000 ! | | |
|
|
ATOM C6 CG2R61 -0.115 ! C4 C6 C8
|
|
ATOM H6 HGR61 0.115 ! // \ / \\ / \\
|
|
ATOM C7 CG2R61 0.000 ! H3--C3 C5 C7 C9--H9
|
|
ATOM C8 CG2R61 -0.115 ! | || | |
|
|
ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10
|
|
ATOM C9 CG2R61 -0.115 ! \\ / \ // \ //
|
|
ATOM H9 HGR61 0.115 ! C1 C13 C11
|
|
ATOM C10 CG2R61 -0.115 ! | | |
|
|
ATOM H10 HGR61 0.115 ! H1 H13 H11
|
|
ATOM C11 CG2R61 -0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM C12 CG2R61 0.000
|
|
ATOM C13 CG2R61 -0.115
|
|
ATOM H13 HGR61 0.115
|
|
ATOM C14 CG2R61 0.000
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11
|
|
BOND C11 C12 C12 C13 C13 C14 C14 C1 C5 C14 C7 C12
|
|
BOND C1 H1 C2 H2 C3 H3 C4 H4 C6 H6
|
|
BOND C8 H8 C9 H9 C10 H10 C11 H11 C13 H13
|
|
IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C14 C13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C14 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C14 C13 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C14 *C13 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI ACRD 0.00 ! C13H9N, Acridine, erh
|
|
!RING 6 C1 C2 C3 C4 C5 C14
|
|
!RING 6 C5 C6 C7 C12 N13 C14
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115 ! H4 H6 H8
|
|
ATOM C5 CG2R61 0.000 ! | | |
|
|
ATOM C6 CG2R61 -0.115 ! C4 C6 C8
|
|
ATOM H6 HGR61 0.115 ! // \ / \\ / \\
|
|
ATOM C7 CG2R61 0.000 ! H3--C3 C5 C7 C9--H9
|
|
ATOM C8 CG2R61 -0.115 ! | || | |
|
|
ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10
|
|
ATOM C9 CG2R61 -0.115 ! \\ / \ // \ //
|
|
ATOM H9 HGR61 0.115 ! C1 N13 C11
|
|
ATOM C10 CG2R61 -0.115 ! | |
|
|
ATOM H10 HGR61 0.115 ! H1 H11
|
|
ATOM C11 CG2R61 -0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM C12 CG2R61 0.345
|
|
ATOM N13 NG2R60 -0.690
|
|
ATOM C14 CG2R61 0.345
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11
|
|
BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12
|
|
BOND C1 H1 C2 H2 C3 H3 C4 H4 C6 H6
|
|
BOND C8 H8 C9 H9 C10 H10 C11 H11
|
|
IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C14 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C14 N13 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI FENZ 0.00 ! C12H8N2, Phenazine, erh
|
|
!RING 6 C1 C2 C3 C4 C5 C14
|
|
!RING 6 C5 N6 C7 C12 N13 C14
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
ATOM C4 CG2R61 -0.115 ! H4 H8
|
|
ATOM H4 HGR61 0.115 ! | |
|
|
ATOM C5 CG2R61 0.320 ! C4 N6 C8
|
|
ATOM N6 NG2R60 -0.640 ! // \ / \\ / \\
|
|
ATOM C7 CG2R61 0.320 ! H3--C3 C5 C7 C9--H9
|
|
ATOM C8 CG2R61 -0.115 ! | || | |
|
|
ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10
|
|
ATOM C9 CG2R61 -0.115 ! \\ / \ // \ //
|
|
ATOM H9 HGR61 0.115 ! C1 N13 C11
|
|
ATOM C10 CG2R61 -0.115 ! | |
|
|
ATOM H10 HGR61 0.115 ! H1 H11
|
|
ATOM C11 CG2R61 -0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM C12 CG2R61 0.320
|
|
ATOM N13 NG2R60 -0.640
|
|
ATOM C14 CG2R61 0.320
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 N6
|
|
BOND N6 C7 C7 C8 C8 C9 C9 C10 C10 C11
|
|
BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12
|
|
BOND C1 H1 C2 H2 C3 H3 C4 H4
|
|
BOND C8 H8 C9 H9 C10 H10 C11 H11
|
|
IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C14 *C5 N6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C5 N6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C14 N13 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI FEOZ 0.00 ! C12H9NO, Phenoxazine, erh & kevo
|
|
!RING 6 C1 C2 C3 C4 C5 C14
|
|
!RING 6 C5 O6 C7 C12 N13 C14
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
ATOM C4 CG2R61 -0.115 ! H4 H8
|
|
ATOM H4 HGR61 0.115 ! | |
|
|
ATOM C5 CG2R61 0.130 ! C4 O6 C8
|
|
ATOM O6 OG3R60 -0.260 ! // \ / \ / \\
|
|
ATOM C7 CG2R61 0.130 ! H3--C3 C5 C7 C9--H9
|
|
ATOM C8 CG2R61 -0.115 ! | || || |
|
|
ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10
|
|
ATOM C9 CG2R61 -0.115 ! \\ / \ / \ //
|
|
ATOM H9 HGR61 0.115 ! C1 N13 C11
|
|
ATOM C10 CG2R61 -0.115 ! | | |
|
|
ATOM H10 HGR61 0.115 ! H1 H13 H11
|
|
ATOM C11 CG2R61 -0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM C12 CG2R61 0.040
|
|
ATOM N13 NG311 -0.470
|
|
ATOM H13 HGPAM1 0.390
|
|
ATOM C14 CG2R61 0.040
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 O6
|
|
BOND O6 C7 C7 C8 C8 C9 C9 C10 C10 C11
|
|
BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12
|
|
BOND C1 H1 C2 H2 C3 H3 C4 H4
|
|
BOND C8 H8 C9 H9 C10 H10 C11 H11 N13 H13
|
|
IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C14 *C5 O6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C5 O6 C7 0.0000 0.00 -30.00 0.00 0.0000
|
|
IC C5 C14 N13 C12 0.0000 0.00 30.00 0.00 0.0000
|
|
IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C14 *N13 H13 0.0000 0.00 120.00 0.00 0.0000
|
|
|
|
RESI FETZ 0.00 ! C12H9NS, Phenothiazine, erh
|
|
!RING 6 C1 C2 C3 C4 C5 C14
|
|
!RING 6 C5 S6 C7 C12 N13 C14
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
ATOM C4 CG2R61 -0.115 ! H4 H8
|
|
ATOM H4 HGR61 0.115 ! | |
|
|
ATOM C5 CG2R61 0.130 ! C4 S6 C8
|
|
ATOM S6 SG311 -0.240 ! // \ / \ / \\
|
|
ATOM C7 CG2R61 0.130 ! H3--C3 C5 C7 C9--H9
|
|
ATOM C8 CG2R61 -0.115 ! | || || |
|
|
ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10
|
|
ATOM C9 CG2R61 -0.115 ! \\ / \ / \ //
|
|
ATOM H9 HGR61 0.115 ! C1 N13 C11
|
|
ATOM C10 CG2R61 -0.115 ! | | |
|
|
ATOM H10 HGR61 0.115 ! H1 H13 H11
|
|
ATOM C11 CG2R61 -0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM C12 CG2R61 -0.010
|
|
ATOM N13 NG311 -0.360
|
|
ATOM H13 HGPAM1 0.360
|
|
ATOM C14 CG2R61 -0.010
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 S6
|
|
BOND S6 C7 C7 C8 C8 C9 C9 C10 C10 C11
|
|
BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12
|
|
BOND C1 H1 C2 H2 C3 H3 C4 H4
|
|
BOND C8 H8 C9 H9 C10 H10 C11 H11 N13 H13
|
|
IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 1.4300
|
|
IC C4 C14 *C5 S6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C5 S6 C7 0.0000 0.00 -30.00 99.00 0.0000
|
|
IC C5 C14 N13 C12 0.0000 0.00 30.00 114.00 1.4300
|
|
IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C12 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C14 *N13 H13 0.0000 0.00 120.00 0.00 0.0000
|
|
|
|
RESI DIOL 0.000 ! C3H6O2, 1,3-Dioxolane, erh
|
|
GROUP
|
|
ATOM O1 OG3C51 -0.40
|
|
ATOM C2 CG3C52 0.16 ! H42
|
|
ATOM H21 HGA2 0.09 ! /
|
|
ATOM H22 HGA2 0.09 ! O3----C4--H41
|
|
ATOM O3 OG3C51 -0.40 ! | |
|
|
ATOM C4 CG3C52 0.05 ! H21--C2 C5--H51
|
|
ATOM H41 HGA2 0.09 ! / \ / \
|
|
ATOM H42 HGA2 0.09 ! H22 O1 H52
|
|
ATOM C5 CG3C52 0.05
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND O1 C2 C2 O3 O3 C4
|
|
BOND C4 C5 C5 O1
|
|
BOND C2 H21 C2 H22 C4 H41 C4 H42
|
|
BOND C5 H51 C5 H52
|
|
IC C4 C5 O1 C2 0.0000 0.00 30.00 0.00 0.0000
|
|
IC O1 C5 C4 O3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O1 O3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 O3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 C4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI IMDP 1.000 ! C3H9N2, Imidazolidine protonated, erh and kevo
|
|
GROUP
|
|
ATOM N1 NG3C51 -0.89 !>=.89
|
|
ATOM H1 HGP1 0.50 !<=.50
|
|
ATOM C2 CG3C54 0.16
|
|
ATOM H21 HGA2 0.28 ! H32 H42
|
|
ATOM H22 HGA2 0.28 ! \(+) /
|
|
ATOM N3 NG3P2 -0.89 ! H31--N3----C4--H41
|
|
ATOM H31 HGP2 0.54 !x | |
|
|
ATOM H32 HGP2 0.54 !xH21--C2 C5--H51
|
|
ATOM C4 CG3C54 -0.22 ! / \ / \
|
|
ATOM H41 HGA2 0.28 ! H22 N1 H52
|
|
ATOM H42 HGA2 0.28 ! |
|
|
ATOM C5 CG3C52 -0.04 ! H1
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND N1 H1 C2 H21 C2 H22 N3 H31 N3 H32
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND N1 C2 C2 N3 C4 C5 C5 N1 N3 C4
|
|
IC C2 N3 C4 C5 0.0000 0.00 -20.00 0.00 0.0000
|
|
IC N3 C4 C5 N1 0.0000 0.00 40.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *N3 H31 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *N3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 N3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 N3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000
|
|
|
|
RESI PRZP 1.000 ! C3H9N2, Pyrazolidine protonated, kevo
|
|
GROUP
|
|
ATOM N1 NG3C51 -0.47
|
|
ATOM H1 HGP1 0.35
|
|
ATOM N2 NG3P2 -0.18 ! H32 H42
|
|
ATOM H21 HGP2 0.37 ! \ /
|
|
ATOM H22 HGP2 0.37 ! H31--C3----C4--H41
|
|
ATOM C3 CG3C54 -0.30 ! | |
|
|
ATOM H31 HGA2 0.28 ! H21--N2(+) C5--H51
|
|
ATOM H32 HGA2 0.28 ! / \ / \
|
|
ATOM C4 CG3C52 -0.18 ! H22 N1 H52
|
|
ATOM H41 HGA2 0.09 ! |
|
|
ATOM H42 HGA2 0.09 ! H1
|
|
ATOM C5 CG3C52 0.12
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND N1 H1 N2 H21 N2 H22 C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND N1 N2 N2 C3 C4 C5 C5 N1 C3 C4
|
|
IC N2 C3 C4 C5 0.0000 0.00 -20.00 0.00 0.0000
|
|
IC C3 C4 C5 N1 0.0000 0.00 40.00 0.00 0.0000
|
|
IC N2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 N2 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 N2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C3 *N2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C3 *N2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H51 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000
|
|
|
|
RESI QINU 1.00 ! C7H14N1, Quinuclidine, kevo
|
|
GROUP
|
|
ATOM N1 NG3P1 -0.40 ! From PIP[123]
|
|
ATOM H1 HGP2 0.32 ! From PIP[123]
|
|
ATOM C2 CG324 0.18 ! sum of charges; between PIP[123] and PIP
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C6 CG324 0.18 ! sum of charges; between PIP[123] and PIP
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
ATOM C7 CG324 0.18 ! sum of charges; between PIP[123] and PIP
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM C4 CG311 -0.09 ! Set to standard; was a very bad source of analogy
|
|
ATOM H4 HGA1 0.09
|
|
ATOM C5 CG321 -0.18 ! C5---C6
|
|
ATOM H51 HGA2 0.09 ! / \ (+)
|
|
ATOM H52 HGA2 0.09 ! H4--C4--C8-C7--N1--H1
|
|
ATOM C8 CG321 -0.18 ! \ /
|
|
ATOM H81 HGA2 0.09 ! C3---C2
|
|
ATOM H82 HGA2 0.09
|
|
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 N1 N1 C7 C7 C8 C8 C4
|
|
BOND N1 H1 C4 H4
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32
|
|
BOND C5 H51 C5 H52 C6 H61 C6 H62
|
|
BOND C7 H71 C7 H72 C8 H81 C8 H82
|
|
IC C6 N1 C2 C3 0.0000 0.00 60.00 0.00 0.0000
|
|
IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N1 C6 C5 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C2 C6 *N1 C7 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C6 *N1 H1 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 N1 C7 C8 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 N1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 N1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 N1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C8 *C7 H71 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C8 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C7 C4 *C8 H81 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C7 C4 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI NORB 0.00 ! C7H12, Norbornane, kevo
|
|
GROUP
|
|
ATOM C1 CG3RC1 -0.09
|
|
ATOM H1 HGA1 0.09
|
|
ATOM C2 CG3C52 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C3 CG3C52 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09 ! C5---C6
|
|
ATOM C4 CG3RC1 -0.09 ! / \
|
|
ATOM H4 HGA1 0.09 ! H4--C4---C7---C1--H1
|
|
ATOM C5 CG3C52 -0.18 ! \ /
|
|
ATOM H51 HGA2 0.09 ! C3---C2
|
|
ATOM H52 HGA2 0.09
|
|
ATOM C6 CG3C52 -0.18
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
ATOM C7 CG3C52 -0.18
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C1 C1 C7 C7 C4
|
|
BOND C1 H1 C4 H4 C7 H71 C7 H72
|
|
BOND C2 H21 C2 H22 C3 H31 C3 H32
|
|
BOND C5 H51 C5 H52 C6 H61 C6 H62
|
|
IC C6 C1 C2 C3 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C1 C6 C5 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C2 C6 *C1 C7 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C6 *C1 H1 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C4 *C7 H71 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C4 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI ADAM 0.00 ! C10H16, Adamantane, kevo and erh
|
|
GROUP
|
|
ATOM C1 CG311 -0.09
|
|
ATOM H1 HGA1 0.09
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C3 CG311 -0.09
|
|
ATOM H3 HGA1 0.09
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09 ! _C1_
|
|
ATOM H42 HGA2 0.09 ! _- \ -_
|
|
ATOM C5 CG311 -0.09 ! C2 \ C8
|
|
ATOM H5 HGA1 0.09 ! | C10 |
|
|
ATOM C6 CG321 -0.18 ! | | |
|
|
ATOM H61 HGA2 0.09 ! C3_ |_C7
|
|
ATOM H62 HGA2 0.09 ! \ -_ _+ \
|
|
ATOM C7 CG311 -0.09 ! \ C9 | \
|
|
ATOM H7 HGA1 0.09 ! \ C5_ \
|
|
ATOM C8 CG321 -0.18 ! \ / -_ \
|
|
ATOM H81 HGA2 0.09 ! C4 -C6
|
|
ATOM H82 HGA2 0.09
|
|
ATOM C9 CG321 -0.18
|
|
ATOM H91 HGA2 0.09
|
|
ATOM H92 HGA2 0.09
|
|
ATOM C10 CG321 -0.18
|
|
ATOM H101 HGA2 0.09
|
|
ATOM H102 HGA2 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C1
|
|
BOND C3 C9 C9 C7 C5 C10 C10 C1
|
|
BOND C1 H1 C3 H3 C5 H5 C7 H7
|
|
BOND C2 H21 C2 H22 C4 H41 C4 H42
|
|
BOND C6 H61 C6 H62 C8 H81 C8 H82
|
|
BOND C9 H91 C9 H92 C10 H101 C10 H102
|
|
IC C1 C2 C3 C9 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C3 C2 C1 C8 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C2 C1 C8 C7 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C2 C9 *C3 C4 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C9 *C3 H3 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C9 C8 *C7 C6 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C9 C8 *C7 H7 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C8 C2 *C1 C10 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C8 C2 *C1 H1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C7 C1 *C8 H81 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C7 C1 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C7 *C9 H91 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C7 *C9 H92 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C1 *C10 H101 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C1 *C10 H102 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI AZUL 0.00 ! C10H8, azulene, kevo
|
|
!RING 5 C1 C2 C3 C4 C10
|
|
!RING 7 C4 C5 C6 C7 C8 C9 C10
|
|
!QM has exteremly low freq for 7-ring. In CHARMM, it's way too rigid,
|
|
!despite drastically pulling down all force constants. However,
|
|
!The final result is more or less in line with naftalene (NAFT).
|
|
GROUP
|
|
ATOM C1 CG2R51 -0.30
|
|
ATOM H1 HGR51 0.20
|
|
ATOM C2 CG2R51 -0.17
|
|
ATOM H2 HGR51 0.20
|
|
ATOM C3 CG2R51 -0.30 ! H5
|
|
ATOM H3 HGR51 0.20 ! H3 | H6
|
|
ATOM C4 CG2RC7 0.07 ! | C5-_ /
|
|
ATOM C5 CG2R71 -0.24 ! C3-_ // -C6
|
|
ATOM H5 HGR71 0.23 ! // -C4 \\
|
|
ATOM C6 CG2R71 -0.15 ! H2--C2 | C7--H7
|
|
ATOM H6 HGR71 0.18 ! \ _=C10 /
|
|
ATOM C7 CG2R71 -0.22 ! C1=- \ _=C8
|
|
ATOM H7 HGR71 0.21 ! | C9=- \
|
|
ATOM C8 CG2R71 -0.15 ! H1 | H8
|
|
ATOM H8 HGR71 0.18 ! H9
|
|
ATOM C9 CG2R71 -0.24
|
|
ATOM H9 HGR71 0.23
|
|
ATOM C10 CG2RC7 0.07
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C9 C10 C10 C1 C4 C10
|
|
BOND C1 H1 C2 H2 C3 H3 C5 H5
|
|
BOND C6 H6 C7 H7 C8 H8 C9 H9
|
|
IC C4 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C10 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C4 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C10 *C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
!End continuation of Maybridge list, kevo and erh, jun2008
|
|
|
|
!Team Sugar, og, jun2008
|
|
RESI AMOL -1.00 ! C4H7O4, alpha-methoxy-lactic acid, og
|
|
GROUP
|
|
ATOM C1 CG301 0.30 ! CT1 HM1 HM2 HM3
|
|
ATOM C2 CG2O3 0.30 ! CC \ | /
|
|
ATOM OH OG311 -0.65 ! OH1 CM
|
|
ATOM HO HGP1 0.42 ! H |
|
|
ATOM OM OG301 -0.34 ! ethers OM O1 (-)
|
|
ATOM CM CG331 -0.10 ! CT3 | /
|
|
ATOM HM1 HGA3 0.09 ! HA OH--C1--C2
|
|
ATOM HM2 HGA3 0.09 ! HA / | \\
|
|
ATOM HM3 HGA3 0.09 ! HA HO | O2
|
|
ATOM O1 OG2D2 -0.60 ! OC H01--C0
|
|
ATOM O2 OG2D2 -0.60 ! OC | \
|
|
GROUP ! H02 H03
|
|
ATOM C0 CG331 -0.27 ! CT3
|
|
ATOM H01 HGA3 0.09 ! HA
|
|
ATOM H02 HGA3 0.09 ! HA
|
|
ATOM H03 HGA3 0.09 ! HA
|
|
BOND C1 OH OH HO C1 OM C1 C0
|
|
BOND C1 C2 C2 O1
|
|
BOND C0 H01 C0 H02 C0 H03
|
|
BOND OM CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND C2 O2
|
|
IMPR C2 O2 O1 C1
|
|
IC C2 C1 OM CM 1.5530 103.90 -179.96 113.60 1.4233
|
|
IC OM C2 *C1 C0 1.4292 103.90 120.03 110.17 1.5625
|
|
IC OM C2 *C1 OH 1.4292 103.90 -122.26 107.58 1.4253
|
|
IC C2 C1 OH HO 1.5530 107.58 -175.04 105.92 0.9600
|
|
IC C1 OM CM HM1 1.4292 113.60 51.98 110.67 1.1100
|
|
IC HM1 OM *CM HM2 1.1100 110.67 -121.80 110.69 1.1095
|
|
IC HM1 OM *CM HM3 1.1100 110.67 119.24 109.06 1.1099
|
|
IC OH C1 C2 O1 1.4253 107.58 116.60 118.67 1.2616
|
|
IC O1 C1 *C2 O2 1.2616 118.67 -179.94 118.34 1.2627
|
|
IC OH C1 C0 H01 1.4253 108.18 -61.82 109.95 1.1112
|
|
IC H01 C1 *C0 H02 1.1112 109.95 -118.40 109.70 1.1104
|
|
IC H01 C1 *C0 H03 1.1112 109.95 120.36 111.60 1.1074
|
|
PATC FIRS NONE LAST NONE
|
|
!End team Sugar, og, jun2008
|
|
|
|
!Opioid preparation, kevo, jun2008
|
|
RESI CHXE 0.00 ! C6H10, cyclohexene, kevo
|
|
GROUP ! Based on residue TMCH .
|
|
ATOM C1 CG321 -0.18 ! We don't really want to optimize it.
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
ATOM C2 CG321 -0.18 ! H11 H12
|
|
ATOM H21 HGA2 0.09 ! \ /
|
|
ATOM H22 HGA2 0.09 ! H21 C1 H6
|
|
ATOM C3 CG321 -0.18 ! \ / \ /
|
|
ATOM H31 HGA2 0.09 ! H22-C2 C6
|
|
ATOM H32 HGA2 0.09 ! | ||
|
|
ATOM C4 CG321 -0.18 ! H31-C3 C5
|
|
ATOM H41 HGA2 0.09 ! / \ / \
|
|
ATOM H42 HGA2 0.09 ! H32 C4 H5
|
|
ATOM C5 CG2D1 -0.15 ! / \
|
|
ATOM H5 HGA4 0.15 ! H41 H42
|
|
ATOM C6 CG2D1 -0.15
|
|
ATOM H6 HGA4 0.15
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
|
|
BOND C6 H6 C1 H11 C1 H12 C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42 C5 H5
|
|
|
|
IC C1 C2 C3 C4 0.00 0.00 -63.0 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 46.0 0.00 0.00
|
|
IC C3 C4 C5 C6 0.00 0.00 -13.0 0.00 0.00
|
|
IC C6 C2 *C1 H11 0.00 0.00 120.0 0.00 0.00
|
|
IC C6 C2 *C1 H12 0.00 0.00 -120.0 0.00 0.00
|
|
IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00
|
|
IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.00 0.00
|
|
IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00
|
|
IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.00 0.00
|
|
IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00
|
|
IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00
|
|
IC C4 C6 *C5 H5 0.00 0.00 180.0 0.00 0.00
|
|
IC C1 C5 *C6 H6 0.00 0.00 180.0 0.00 0.00
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI 2DHF 0.00 ! C4H6O, 2,3-dihydrofuran, kevo
|
|
!RING 5 O1 C2 C3 C4 C5
|
|
GROUP
|
|
ATOM O1 OG3C51 -0.33
|
|
ATOM C2 CG2R51 -0.06
|
|
ATOM H2 HGR52 0.20 ! H3 H41 H42
|
|
ATOM C3 CG2R51 -0.41 ! \ | /
|
|
ATOM H3 HGR51 0.24 ! C3----C4
|
|
ATOM C4 CG3C52 -0.08 ! || |
|
|
ATOM H41 HGA2 0.09 ! C2 C5--H51
|
|
ATOM H42 HGA2 0.09 ! / \ / \
|
|
ATOM C5 CG3C52 0.08 ! H2 O1 H52
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND O1 C2 C2 C3 C3 C4 C4 C5 C5 O1
|
|
BOND C2 H2 C3 H3
|
|
BOND C4 H41 C4 H42 C5 H51 C5 H52
|
|
IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000
|
|
IC C3 O1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000
|
|
IC O1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000
|
|
!End opioid preparation, kevo, jun2008
|
|
|
|
!Compounds for GSK/IBM collaboration, kevo, jun2008
|
|
RESI 9MAD 0.00 ! C6H7N5, 9-Methyl-Adenine, kevo for gsk/ibm
|
|
!RING 5 C4 C5 N7 C8 N9
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.05 ! H61 H62
|
|
ATOM C5 CG2RC0 0.28 ! \ /
|
|
ATOM N7 NG2R50 -0.71 ! N6
|
|
ATOM C8 CG2R53 0.34 ! |
|
|
ATOM H8 HGR52 0.12 ! C6
|
|
ATOM N1 NG2R62 -0.74 ! // \
|
|
ATOM C2 CG2R64 0.50 ! N1 C5--N7\\
|
|
ATOM H2 HGR62 0.13 ! | || C8-H8
|
|
ATOM N3 NG2R62 -0.75 ! C2 C4--N9/
|
|
ATOM C4 CG2RC0 0.43 ! / \\ / \
|
|
ATOM C6 CG2R64 0.46 ! H2 N3 C1--H13
|
|
ATOM N6 NG2S3 -0.77 ! / \
|
|
ATOM H61 HGP4 0.38 ! H11 H12
|
|
ATOM H62 HGP4 0.38
|
|
|
|
BOND C1 N9 C1 H11 C1 H12 C1 H13
|
|
BOND N9 C4 N9 C8 C4 N3
|
|
BOND C2 N1 C6 N6
|
|
BOND N6 H61 N6 H62 C6 C5 C5 N7
|
|
BOND C8 H8 C2 H2
|
|
DOUBLE N1 C6 C2 N3 C4 C5 N7 C8
|
|
IMPR C6 C5 N1 N6
|
|
IMPR N6 H62 H61 C6
|
|
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
|
|
IC C4 C8 *N9 C1 0.0 0.0 180.0 0.0 0.0
|
|
IC C4 N9 C1 H11 0.0 0.0 180.0 0.0 0.0
|
|
IC N9 H11 *C1 H12 0.0 0.0 120.0 0.0 0.0
|
|
IC N9 H11 *C1 H13 0.0 0.0 -120.0 0.0 0.0
|
|
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
|
|
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
|
|
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
|
|
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
|
|
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
|
|
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
|
|
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
|
|
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
|
|
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
|
|
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
|
|
|
|
RESI 1MTH 0.00 ! C6H8N2O2, 1-Methyl-Thymine, kevo for gsk/ibm
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34 ! H51 O4
|
|
ATOM C6 CG2R62 0.17 ! | ||
|
|
ATOM H6 HGR62 0.17 ! H52-C5M C4 H3
|
|
ATOM C2 CG2R63 0.51 ! | \ / \ /
|
|
ATOM O2 OG2D4 -0.41 ! H53 C5 N3
|
|
ATOM N3 NG2R61 -0.46 ! || |
|
|
ATOM H3 HGP1 0.36 ! H6-C6 C2
|
|
ATOM C4 CG2R63 0.50 ! \ / \\
|
|
ATOM O4 OG2D4 -0.45 ! N1 O2
|
|
ATOM C5 CG2R62 -0.15 ! |
|
|
ATOM C5M CG331 -0.17 ! H11--C1--H13
|
|
ATOM H51 HGA3 0.09 ! |
|
|
ATOM H52 HGA3 0.09 ! H12
|
|
ATOM H53 HGA3 0.09
|
|
|
|
BOND C1 N1 C1 H11 C1 H12 C1 H13
|
|
BOND N1 C2 N1 C6
|
|
BOND C2 N3 N3 H3 N3 C4 C4 C5 C6 H6
|
|
BOND C5 C5M C5M H51 C5M H52 C5M H53
|
|
DOUBLE C2 O2 C4 O4 C5 C6
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432
|
|
IC C2 C6 *N1 C1 0.0 0.0 180.0 0.0 0.0
|
|
IC C2 N1 C1 H11 0.0 0.0 180.0 0.0 0.0
|
|
IC N1 H11 *C1 H12 0.0 0.0 120.0 0.0 0.0
|
|
IC N1 H11 *C1 H13 0.0 0.0 -120.0 0.0 0.0
|
|
IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813
|
|
IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191
|
|
IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795
|
|
IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327
|
|
IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900
|
|
IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000
|
|
IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0
|
|
IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0
|
|
IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0
|
|
IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0
|
|
|
|
RESI PROH 0.00 ! C3H8O, n-propanol, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM O1 OG311 -0.65
|
|
ATOM HO1 HGP1 0.42
|
|
ATOM C1 CG321 0.05
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C3 CG331 -0.27
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND O1 HO1 O1 C1 C1 H11 C1 H12
|
|
BOND C1 C2 C2 H21 C2 H22
|
|
BOND C2 C3 C3 H31 C3 H32 C3 H33
|
|
IC C1 C2 C3 H33 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C2 C1 O1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 H33 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 H33 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI PRSH 0.00 ! C3H8S, n-thiopropanol, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM S1 SG311 -0.23
|
|
ATOM HS1 HGP3 0.16
|
|
ATOM C1 CG321 -0.11
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C3 CG331 -0.27
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND S1 HS1 S1 C1 C1 H11 C1 H12
|
|
BOND C1 C2 C2 H21 C2 H22
|
|
BOND C2 C3 C3 H31 C3 H32 C3 H33
|
|
IC C1 C2 C3 H33 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C2 C1 S1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C1 S1 HS1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S1 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 H33 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 H33 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI 2BOH 0.00 ! C4H10O, (S)-2-butanol, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM O2 OG311 -0.65
|
|
ATOM HO2 HGP1 0.42
|
|
ATOM C2 CG311 0.14
|
|
ATOM H2 HGA1 0.09
|
|
GROUP
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 C2 C1 H11 C1 H12 C1 H13
|
|
BOND O2 HO2 O2 C2 C2 H2
|
|
BOND C2 C3 C3 H31 C3 H32
|
|
BOND C3 C4 C4 H41 C4 H42 C4 H43
|
|
IC C2 C3 C4 H43 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C3 C2 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C2 C1 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 O2 0.0000 0.00 -120.00 0.00 0.0000 ! S
|
|
IC C1 C3 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 ! S
|
|
IC C3 C2 O2 HO2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H13 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H13 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI NEOP 0.00 ! C5H12, neopentane, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM C CG301 0.00
|
|
ATOM C1 CG331 -0.27
|
|
ATOM C2 CG331 -0.27
|
|
ATOM C3 CG331 -0.27 ! H32
|
|
ATOM C4 CG331 -0.27 ! |
|
|
ATOM H11 HGA3 0.09 ! H31-C3-H33
|
|
ATOM H12 HGA3 0.09 ! H23 | H41
|
|
ATOM H13 HGA3 0.09 ! | | |
|
|
ATOM H21 HGA3 0.09 ! H22-C2------C------C4-H42
|
|
ATOM H22 HGA3 0.09 ! | | |
|
|
ATOM H23 HGA3 0.09 ! H21 | H43
|
|
ATOM H31 HGA3 0.09 ! H11-C1-H13
|
|
ATOM H32 HGA3 0.09 ! |
|
|
ATOM H33 HGA3 0.09 ! H12
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C C1 C C2 C C3 C C4
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
IC C2 C C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C2 C1 *C C3 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C2 C1 *C C4 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C3 C C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C4 C C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C1 C C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
RESI MCPE 0.00 ! C6H12, methylcyclopentane, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM C1 CG3C52 -0.18
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
ATOM C2 CG3C52 -0.18 ! H61 H62
|
|
ATOM H21 HGA2 0.09 ! \ /
|
|
ATOM H22 HGA2 0.09 ! H51 C6--H63
|
|
ATOM C3 CG3C52 -0.18 ! \ /
|
|
ATOM H31 HGA2 0.09 ! H41 C5 H11
|
|
ATOM H32 HGA2 0.09 ! \ / \ /
|
|
ATOM C4 CG3C52 -0.18 ! H42--C4 C1--H12
|
|
ATOM H41 HGA2 0.09 ! | |
|
|
ATOM H42 HGA2 0.09 ! H31--C3----C2--H21
|
|
ATOM C5 CG3C51 -0.09 ! | |
|
|
ATOM H51 HGA1 0.09 ! H32 H22
|
|
GROUP
|
|
ATOM C6 CG331 -0.27
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C1
|
|
BOND C1 H11 C1 H12 C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C5 H51 C5 C6 C6 H61 C6 H62 C6 H63
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 -20.0 0.00 0.0000 ! equatorial
|
|
IC C3 C4 C5 C1 0.0000 0.00 40.0 0.00 0.0000 ! equatorial
|
|
IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C5 C2 *C1 H12 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C4 C1 *C5 C6 0.0000 0.00 240.0 0.00 0.0000
|
|
IC C4 C5 C6 H63 0.0000 0.00 180.0 0.00 0.0000
|
|
IC C5 H63 *C6 H61 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C5 H63 *C6 H62 0.0000 0.00 240.0 0.00 0.0000
|
|
|
|
RESI DMTF 0.00 ! C6H12O, (S,R)-dimethyl-tetrahydrofuran
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40
|
|
ATOM C1' CG3C51 0.11
|
|
ATOM C2' CG3C52 -0.18 ! H52 H53 H11 H12
|
|
ATOM C3' CG3C52 -0.18 ! \ / \ /
|
|
ATOM C4' CG3C51 0.11 ! H51--C5 O4' C1--H13
|
|
ATOM H11' HGA1 0.09 ! \ / \ /
|
|
ATOM H21' HGA2 0.09 ! H42'--C4' C1'--H11'
|
|
ATOM H22' HGA2 0.09 ! | |
|
|
ATOM H31' HGA2 0.09 ! H31'--C3'----C2'--H21'
|
|
ATOM H32' HGA2 0.09 ! / \
|
|
ATOM H42' HGA1 0.09 ! H32' H22'
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5
|
|
BOND C1' H11' C2' H21' C2' H22' C3' H31' C3' H32'
|
|
BOND C4' H42' C5 H51 C5 H52 C5 H53
|
|
BOND C1' C1 C1 H11 C1 H12 C1 H13
|
|
IC C4' O4' C1' C2' 0.0000 0.00 -40.00 0.00 0.0000 ! equatorial
|
|
IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 ! S
|
|
IC C2' O4' *C1' C1 0.0000 0.00 -120.00 0.00 0.0000 ! S
|
|
IC O4' C1' C2' C3' 0.0000 0.00 20.00 0.00 0.0000 ! equatorial
|
|
IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4' C2' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4' C2' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3' O4' *C4' C5 0.0000 0.00 120.00 0.00 0.0000 ! R
|
|
IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 ! R
|
|
IC O4' C4' C5 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H51 C4' *C5 H52 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H51 C4' *C5 H53 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O4' C1' C1 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1' H13 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1' H13 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI TOLU 0.00 ! C7H8, toluene, copied from pedro/toppar_aromatics.str for gsk/ibm
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115
|
|
ATOM CD1 CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HD1 HGR61 0.115 ! | |
|
|
ATOM CD2 CG2R61 -0.115 ! CD1--CE1 H11
|
|
ATOM HD2 HGR61 0.115 ! / \ /
|
|
ATOM CE1 CG2R61 -0.115 ! HG--CG CZ--CT--H12
|
|
ATOM HE1 HGR61 0.115 ! \ / \
|
|
ATOM CE2 CG2R61 -0.115 ! CD2--CE2 H13
|
|
ATOM HE2 HGR61 0.115 ! | |
|
|
ATOM CZ CG2R61 0.000 ! HD2 HE2
|
|
ATOM CT CG331 -0.270
|
|
ATOM H11 HGA3 0.090
|
|
ATOM H12 HGA3 0.090
|
|
ATOM H13 HGA3 0.090
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ CT
|
|
BOND CT H11 CT H12 CT H13
|
|
IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CD2 *CG HG 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CE2 *CZ CT 1.4000 120.00 180.00 120.00 1.5000
|
|
IC CE1 CZ CT H11 1.4000 120.00 90.00 109.50 1.1100
|
|
IC CZ H11 *CT H12 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CZ H11 *CT H13 1.5000 109.50 -120.00 109.50 1.1100
|
|
|
|
RESI BBEN 0.00 ! C10H14, butylbenzene, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM CG CG2R61 0.000
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 -0.115
|
|
ATOM HZ HGR61 0.115
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09 ! HD1 HE1
|
|
ATOM C2 CG321 -0.18 ! | |
|
|
ATOM H21 HGA2 0.09 ! H41 H31 H21 H11 CD1--CE1
|
|
ATOM H22 HGA2 0.09 ! | | | | / \
|
|
ATOM C3 CG321 -0.18 ! H43--C4---C3---C2---C1---CG CZ--HZ
|
|
ATOM H31 HGA2 0.09 ! | | | | \ /
|
|
ATOM H32 HGA2 0.09 ! H42 H32 H22 H12 CD2--CE2
|
|
ATOM C4 CG331 -0.27 ! | |
|
|
ATOM H41 HGA3 0.09 ! HD2 HE2
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG C1 C1 C2 C2 C3 C3 C4
|
|
BOND CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ
|
|
BOND C1 H11 C1 H12 C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42 C4 H43
|
|
IC CG CD1 CE1 CZ 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CD1 CD2 *CG C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD2 CG C1 C2 0.0000 0.00 90.00 0.00 0.0000
|
|
IC CG C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 H43 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE1 CE2 *CZ HZ 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC CG C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI OXYL 0.00 ! C8H10, o-xylene, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HD2 HGR61 0.115 ! | |
|
|
ATOM CE1 CG2R61 -0.115 ! CD1--CE1 H11
|
|
ATOM HE1 HGR61 0.115 ! / \ /
|
|
ATOM CE2 CG2R61 0.000 ! HG--CG CZ--C1--H12
|
|
ATOM CZ CG2R61 0.000 ! \ / \
|
|
ATOM C1 CG331 -0.270 ! CD2--CE2 H13
|
|
ATOM H11 HGA3 0.090 ! | \
|
|
ATOM H12 HGA3 0.090 ! HD2 C2--H21
|
|
ATOM H13 HGA3 0.090 ! | \
|
|
ATOM C2 CG331 -0.270 ! H23 H22
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 C2 CZ C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CD2 *CG HG 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 C2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000
|
|
IC CE1 CZ C1 H11 1.4000 120.00 0.00 109.50 1.1100
|
|
IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100
|
|
IC CZ CE2 C2 H21 1.4000 120.00 180.00 109.50 1.1100
|
|
IC CE2 H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CE2 H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100
|
|
|
|
RESI MXYL 0.00 ! C8H10, m-xylene, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 0.000 ! HD1 HE1
|
|
ATOM CE1 CG2R61 -0.115 ! | |
|
|
ATOM HE1 HGR61 0.115 ! CD1--CE1 H11
|
|
ATOM CE2 CG2R61 -0.115 ! / \ /
|
|
ATOM HE2 HGR61 0.115 ! HG--CG CZ--C1--H12
|
|
ATOM CZ CG2R61 0.000 ! \ / \
|
|
ATOM C1 CG331 -0.270 ! CD2--CE2 H13
|
|
ATOM H11 HGA3 0.090 ! / \
|
|
ATOM H12 HGA3 0.090 ! H21--C2 HE2
|
|
ATOM H13 HGA3 0.090 ! / |
|
|
ATOM C2 CG331 -0.270 ! H22 H23
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 C2 CE1 HE1
|
|
BOND CE2 HE2 CZ C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CD2 *CG HG 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 C2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000
|
|
IC CE1 CZ C1 H11 1.4000 120.00 90.00 109.50 1.1100
|
|
IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100
|
|
IC CE2 CD2 C2 H21 1.4000 120.00 -90.00 109.50 1.1100
|
|
IC CD2 H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CD2 H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100
|
|
|
|
RESI PXYL 0.00 ! C8H10, p-xylene, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM CG CG2R61 0.000
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HE1 HGR61 0.115 ! | |
|
|
ATOM CE2 CG2R61 -0.115 ! H21 CD1--CE1 H11
|
|
ATOM HE2 HGR61 0.115 ! \ / \ /
|
|
ATOM CZ CG2R61 0.000 ! H22--C2--CG CZ--C1--H12
|
|
ATOM C1 CG331 -0.270 ! / \ / \
|
|
ATOM H11 HGA3 0.090 ! H23 CD2--CE2 H13
|
|
ATOM H12 HGA3 0.090 ! | |
|
|
ATOM H13 HGA3 0.090 ! HD2 HE2
|
|
ATOM C2 CG331 -0.270
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG C2 CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CD2 *CG C2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000
|
|
IC CE1 CZ C1 H11 1.4000 120.00 90.00 109.50 1.1100
|
|
IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100
|
|
IC CD2 CG C2 H21 1.4000 120.00 -90.00 109.50 1.1100
|
|
IC CG H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CG H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100
|
|
|
|
RESI PSCU 0.00 ! C9H12, pseudocumene (1,2,4-trimethylbenzene), kevo for gsk/ibm
|
|
GROUP
|
|
ATOM CG CG2R61 0.000
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HE1 HGR61 0.115 ! | |
|
|
ATOM CE2 CG2R61 0.000 ! H31 CD1--CE1 H11
|
|
ATOM CZ CG2R61 0.000 ! \ / \ /
|
|
ATOM C1 CG331 -0.270 ! H32--C3--CG CZ--C1--H12
|
|
ATOM H11 HGA3 0.090 ! / \ / \
|
|
ATOM H12 HGA3 0.090 ! H33 CD2--CE2 H13
|
|
ATOM H13 HGA3 0.090 ! | \
|
|
ATOM C2 CG331 -0.270 ! HD2 C2--H21
|
|
ATOM H21 HGA3 0.090 ! | \
|
|
ATOM H22 HGA3 0.090 ! H23 H22
|
|
ATOM H23 HGA3 0.090
|
|
ATOM C3 CG331 -0.270
|
|
ATOM H31 HGA3 0.090
|
|
ATOM H32 HGA3 0.090
|
|
ATOM H33 HGA3 0.090
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG C3 CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 C2 CZ C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CD2 *CG C3 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 C2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000
|
|
IC CE1 CZ C1 H11 1.4000 120.00 0.00 109.50 1.1100
|
|
IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100
|
|
IC CZ CE2 C2 H21 1.4000 120.00 180.00 109.50 1.1100
|
|
IC CE2 H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CE2 H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100
|
|
IC CD2 CG C3 H31 1.4000 120.00 90.00 109.50 1.1100
|
|
IC CG H31 *C3 H32 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CG H31 *C3 H33 1.5000 109.50 -120.00 109.50 1.1100
|
|
|
|
RESI PCRO 0.00 ! C7H8O, p-cresol, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM CG CG2R61 0.110
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HE1 HGR61 0.115 ! | |
|
|
ATOM CE2 CG2R61 -0.115 ! CD1--CE1 H11
|
|
ATOM HE2 HGR61 0.115 ! / \ /
|
|
ATOM CZ CG2R61 0.000 ! H2--O2--CG CZ--C1--H12
|
|
ATOM C1 CG331 -0.270 ! \ / \
|
|
ATOM H11 HGA3 0.090 ! CD2--CE2 H13
|
|
ATOM H12 HGA3 0.090 ! | |
|
|
ATOM H13 HGA3 0.090 ! HD2 HE2
|
|
ATOM O2 OG311 -0.530
|
|
ATOM H2 HGP1 0.420
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG O2 CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ C1 O2 H2
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CD2 *CG O2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000
|
|
IC CE1 CZ C1 H11 1.4000 120.00 90.00 109.50 1.1100
|
|
IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100
|
|
IC CD2 CG O2 H2 1.4000 120.00 0.00 109.50 0.9600
|
|
|
|
RESI PNPO 0.000 ! C6H5NO3, p-nitrophenol, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.18
|
|
ATOM H1 HGR61 0.16
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115 ! H5 H4
|
|
ATOM C3 CG2R61 0.110 ! \ ___ /
|
|
ATOM O3 OG311 -0.53 ! O6A C5---C4
|
|
ATOM H3 HGP1 0.42 ! \ + / \
|
|
ATOM C4 CG2R61 -0.115 ! - N6--C6 C3--O3--H3
|
|
ATOM H4 HGR61 0.115 ! / \\ //
|
|
ATOM C5 CG2R61 -0.18 ! O6B C1---C2
|
|
ATOM H5 HGR61 0.16 ! / \
|
|
ATOM C6 CG2R61 0.32 ! H1 H2
|
|
ATOM N6 NG2O1 0.40
|
|
ATOM O6A OG2N1 -0.34
|
|
ATOM O6B OG2N1 -0.34
|
|
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3 C3 O3
|
|
BOND O3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6
|
|
BOND C6 C1 C6 N6 N6 O6A N6 O6B
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 O3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 N6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C6 N6 O6A 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O6A C6 *N6 O6B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 O3 H3 0.0000 0.00 0.00 0.00 0.0000
|
|
|
|
RESI 34MP 0.00 ! C7H9N, 3,4-dimethylpyridine, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CD1 CG2R61 0.000
|
|
ATOM CG CG2R61 0.000 ! H32 H33
|
|
ATOM CD2 CG2R61 -0.115 ! \ /
|
|
ATOM CE2 CG2R61 0.180 ! H31--CD3 HE1
|
|
ATOM HE1 HGR62 0.120 ! \ |
|
|
ATOM HD2 HGR61 0.115 ! H21 CD1--CE1
|
|
ATOM HE2 HGR62 0.120 ! \ / \
|
|
ATOM C3 CG331 -0.270 ! H22--C2--CG NZ
|
|
ATOM H31 HGA3 0.090 ! / \ /
|
|
ATOM H32 HGA3 0.090 ! H23 CD2--CE2
|
|
ATOM H33 HGA3 0.090 ! | |
|
|
ATOM C2 CG331 -0.270 ! HD2 HE2
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG C2 CD1 C3 CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CD1 CD2 *CG C2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE1 CG *CD1 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD2 CG C2 H21 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CG H21 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC CG H21 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC CG CD1 C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD1 H31 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC CD1 H31 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI 4MEP 0.00 ! C6H7N, 4-methylpyridine, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
ATOM CE1 CG2R61 0.180
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM CG CG2R61 0.000 ! HD1 HE1
|
|
ATOM CD2 CG2R61 -0.115 ! | |
|
|
ATOM CE2 CG2R61 0.180 ! H21 CD1--CE1
|
|
ATOM HE1 HGR62 0.120 ! \ / \
|
|
ATOM HD1 HGR61 0.115 ! H22--C2--CG NZ
|
|
ATOM HD2 HGR61 0.115 ! / \ /
|
|
ATOM HE2 HGR62 0.120 ! H23 CD2--CE2
|
|
ATOM C2 CG331 -0.270 ! | |
|
|
ATOM H21 HGA3 0.090 ! HD2 HE2
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 NZ CE1 NZ CE2
|
|
BOND CG C2 CD1 HD1 CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
|
|
IC CG CD1 CE1 NZ 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CD1 CE1 NZ CE2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CE1 NZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CD1 CD2 *CG C2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC NZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC NZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD2 CG C2 H21 0.0000 0.00 90.00 0.00 0.0000
|
|
IC CG H21 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC CG H21 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI 23MN 0.00 ! C12H12, 2,3-dimethylnaphtalene, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
ATOM C2 CG2R61 0.000
|
|
ATOM C3 CG2R61 0.000
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 0.000
|
|
ATOM C6 CG2R61 -0.115 ! H4 H6
|
|
ATOM H6 HGR61 0.115 ! | |
|
|
ATOM C7 CG2R61 -0.115 ! H312 H311 C4 C6
|
|
ATOM H7 HGR61 0.115 ! \ | // \ / \\
|
|
ATOM C8 CG2R61 -0.115 ! H313--C31---C3 C5 C7--H7
|
|
ATOM H8 HGR61 0.115 ! | || |
|
|
ATOM C9 CG2R61 -0.115 ! H211--C21---C2 C10 C8--H8
|
|
ATOM H9 HGR61 0.115 ! / | \\ / \ //
|
|
ATOM C10 CG2R61 0.000 ! H212 H213 C1 C9
|
|
ATOM C21 CG331 -0.270 ! | |
|
|
ATOM H211 HGA3 0.090 ! H1 H9
|
|
ATOM H212 HGA3 0.090
|
|
ATOM H213 HGA3 0.090
|
|
ATOM C31 CG331 -0.270
|
|
ATOM H311 HGA3 0.090
|
|
ATOM H312 HGA3 0.090
|
|
ATOM H313 HGA3 0.090
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C9 C10 C5 C10 C1 C10
|
|
BOND C1 H1 C2 C21 C3 C31 C4 H4
|
|
BOND C6 H6 C7 H7 C8 H8 C9 H9
|
|
BOND C21 H211 C21 H212 C21 H213
|
|
BOND C31 H311 C31 H312 C31 H313
|
|
IC C5 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 C21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 C31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C21 H211 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 H211 *C21 H212 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 H211 *C21 H213 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C3 C31 H311 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 H311 *C31 H312 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 H311 *C31 H313 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI 14MN 0.00 ! C12H12, 1,4-dimethylnaphtalene, kevo for gsk/ibm
|
|
GROUP
|
|
ATOM C1 CG2R61 0.000
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
ATOM C4 CG2R61 0.000 ! H412 H411
|
|
ATOM C5 CG2R61 0.000 ! \ |
|
|
ATOM C6 CG2R61 -0.115 ! H413--C41 H6
|
|
ATOM H6 HGR61 0.115 ! | |
|
|
ATOM C7 CG2R61 -0.115 ! C4 C6
|
|
ATOM H7 HGR61 0.115 ! // \ / \\
|
|
ATOM C8 CG2R61 -0.115 ! H3--C3 C5 C7--H7
|
|
ATOM H8 HGR61 0.115 ! | || |
|
|
ATOM C9 CG2R61 -0.115 ! H2--C2 C10 C8--H8
|
|
ATOM H9 HGR61 0.115 ! \\ / \ //
|
|
ATOM C10 CG2R61 0.000 ! C1 C9
|
|
ATOM C11 CG331 -0.270 ! | |
|
|
ATOM H111 HGA3 0.090 ! H111--C11 H9
|
|
ATOM H112 HGA3 0.090 ! / |
|
|
ATOM H113 HGA3 0.090 ! H112 H113
|
|
ATOM C41 CG331 -0.270
|
|
ATOM H411 HGA3 0.090
|
|
ATOM H412 HGA3 0.090
|
|
ATOM H413 HGA3 0.090
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C5 C6 C6 C7 C7 C8 C8 C9
|
|
BOND C9 C10 C5 C10 C1 C10
|
|
BOND C1 C11 C2 H2 C3 H3 C4 C41
|
|
BOND C6 H6 C7 H7 C8 H8 C9 H9
|
|
BOND C11 H111 C11 H112 C11 H113
|
|
BOND C41 H411 C41 H412 C41 H413
|
|
IC C5 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C2 *C1 C11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 C41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C1 C11 H111 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 H111 *C11 H112 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 H111 *C11 H113 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C4 C41 H411 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 H411 *C41 H412 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 H411 *C41 H413 0.0000 0.00 -120.00 0.00 0.0000
|
|
!End compounds for GSK/IBM collaboration, kevo, jun2008
|
|
|
|
!Drug-like molecules, S. Zhong, jun2008
|
|
|
|
RESI FORA -1.00 ! CHO2, formate, from acetate, sz & kevo
|
|
GROUP
|
|
ATOM C1 CG2O3 0.52 ! H
|
|
ATOM O2 OG2D2 -0.76 ! C
|
|
ATOM O3 OG2D2 -0.76 ! / \\
|
|
ATOM H4 HGR52 0.00 ! -O O
|
|
|
|
BOND C1 H4
|
|
BOND C1 O2 C1 O3
|
|
IMPR C1 O2 O3 H4
|
|
IC O3 O2 *C1 H4 0.00 0.00 180.0 0.0 0.0
|
|
IC H4 O3 *C1 O2 0.00 0.00 180.0 0.0 0.0 !redundant definition needed to enable seeding.
|
|
|
|
!Hydrazine, E. Darian, jun2008
|
|
RESI HDZN 0.00 ! N2H4, Hydrazine neutral, ed
|
|
GROUP
|
|
ATOM N1 NG3N1 -0.78
|
|
ATOM H11 HGP1 0.39 ! H11 H21
|
|
ATOM H12 HGP1 0.39 ! \ /
|
|
GROUP ! N1--N2
|
|
ATOM N2 NG3N1 -0.78 ! / \
|
|
ATOM H21 HGP1 0.39 ! H12 H22
|
|
ATOM H22 HGP1 0.39
|
|
|
|
BOND N1 H11 N1 H12 N1 N2 N2 H21 N2 H22
|
|
IC H11 N1 N2 H21 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC N2 H11 *N1 H12 0.0000 0.0000 130.0000 0.0000 0.0000
|
|
IC H21 N1 *N2 H22 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
!End hydrazine, E. Darian, jun2008
|
|
|
|
!halogenated ethanes, Nov08, adm
|
|
RESI CLET 0.00 ! C2H5Cl, chloroethane, adm jr.
|
|
GROUP
|
|
ATOM C1 CG321 0.07 ! CL11 H12 H13
|
|
ATOM CL11 CLGA1 -0.10 ! \ | /
|
|
ATOM H12 HGA2 0.14 ! C1
|
|
ATOM H13 HGA2 0.14 ! |
|
|
ATOM C2 CG331 -0.52 ! C2
|
|
ATOM H21 HGA3 0.09 ! / | \
|
|
ATOM H22 HGA3 0.09 ! H21 H22 H23
|
|
ATOM H23 HGA3 0.09
|
|
|
|
BOND C1 CL11 C1 H12 C1 H13
|
|
BOND C1 C2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC CL11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 CL11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 CL11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DCLE 0.00 ! C2H4Cl2, 1,1-dichloroethane, adm jr.
|
|
GROUP
|
|
ATOM C1 CG311 0.12 ! CL11 CL12 H13
|
|
ATOM CL11 CLGA1 -0.04 ! \ | /
|
|
ATOM CL12 CLGA1 -0.04 ! C1
|
|
ATOM H13 HGA1 0.22 ! |
|
|
ATOM C2 CG331 -0.53 ! C2
|
|
ATOM H21 HGA3 0.09 ! / | \
|
|
ATOM H22 HGA3 0.09 ! H21 H22 H23
|
|
ATOM H23 HGA3 0.09
|
|
|
|
BOND C1 CL11 C1 CL12 C1 H13
|
|
BOND C1 C2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC CL11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 CL11 *C1 CL12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 CL11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TCLE 0.00 ! C2H3Cl3, 1,1,1-trichloroethane, adm jr.
|
|
GROUP
|
|
ATOM C1 CG301 -0.24 ! CL11 CL12 CL13
|
|
ATOM CL11 CLGA3 0.14 ! \ | /
|
|
ATOM CL12 CLGA3 0.14 ! C1
|
|
ATOM CL13 CLGA3 0.14 ! |
|
|
ATOM C2 CG331 -0.45 ! C2
|
|
ATOM H21 HGA3 0.09 ! / | \
|
|
ATOM H22 HGA3 0.09 ! H21 H22 H23
|
|
ATOM H23 HGA3 0.09
|
|
|
|
BOND C1 CL11 C1 CL12 C1 CL13
|
|
BOND C1 C2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC CL11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 CL11 *C1 CL12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 CL11 *C1 CL13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI BRET 0.00 ! C2H5Br, bromoethane, adm jr.
|
|
GROUP
|
|
ATOM C1 CG321 0.07 ! BR11 H12 H13
|
|
ATOM BR11 BRGA1 -0.10 ! \ | /
|
|
ATOM H12 HGA2 0.14 ! C1
|
|
ATOM H13 HGA2 0.14 ! |
|
|
ATOM C2 CG331 -0.52 ! C2
|
|
ATOM H21 HGA3 0.09 ! / | \
|
|
ATOM H22 HGA3 0.09 ! H21 H22 H23
|
|
ATOM H23 HGA3 0.09
|
|
|
|
BOND C1 BR11 C1 H12 C1 H13
|
|
BOND C1 C2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC BR11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 BR11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 BR11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DBRE 0.00 ! C2H4Br2, 1,1-dibromoethane, adm jr.
|
|
GROUP
|
|
ATOM C1 CG311 0.10 ! BR11 BR12 H13
|
|
ATOM BR11 BRGA2 -0.04 ! \ | /
|
|
ATOM BR12 BRGA2 -0.04 ! C1
|
|
ATOM H13 HGA1 0.22 ! |
|
|
ATOM C2 CG331 -0.51 ! C2
|
|
ATOM H21 HGA3 0.09 ! / | \
|
|
ATOM H22 HGA3 0.09 ! H21 H22 H23
|
|
ATOM H23 HGA3 0.09
|
|
|
|
BOND C1 BR11 C1 BR12 C1 H13
|
|
BOND C1 C2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC BR11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 BR11 *C1 BR12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 BR11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TBRE 0.00 ! C2H3Br3, 1,1,1-tribromoethane, adm jr.
|
|
GROUP
|
|
ATOM C1 CG301 -0.12 ! BR11 BR12 BR13
|
|
ATOM BR11 BRGA3 -0.01 ! \ | /
|
|
ATOM BR12 BRGA3 -0.01 ! C1
|
|
ATOM BR13 BRGA3 -0.01 ! |
|
|
ATOM C2 CG331 -0.12 ! C2
|
|
ATOM H21 HGA3 0.09 ! / | \
|
|
ATOM H22 HGA3 0.09 ! H21 H22 H23
|
|
ATOM H23 HGA3 0.09
|
|
|
|
BOND C1 BR11 C1 BR12 C1 BR13
|
|
BOND C1 C2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC BR11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 BR11 *C1 BR12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 BR11 *C1 BR13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
!New compounds by "team CGenFF", Dec 09
|
|
RESI CYIN 0.00 ! C9H6N2, 5-cyanoindole, alr
|
|
GROUP
|
|
ATOM N1 NG2R51 -0.45 ! H6
|
|
ATOM H1 HGP1 0.37 ! |
|
|
ATOM C2 CG2RC0 0.23 ! H8 C6
|
|
ATOM C3 CG2R61 -0.29 ! \ / \\ __
|
|
ATOM H3 HGR61 0.17 ! C8-----C7 C5--C10==N10
|
|
ATOM C4 CG2R61 -0.13 ! || || |
|
|
ATOM H4 HGR61 0.16 ! C9 C2 C4
|
|
ATOM C5 CG2R61 -0.08 ! / \ / \ // \
|
|
ATOM C6 CG2R61 -0.28 ! H9 N1 C3 H4
|
|
ATOM H6 HGR61 0.20 ! | |
|
|
ATOM C7 CG2RC0 0.26 ! H1 H3
|
|
ATOM C8 CG2R51 -0.40
|
|
ATOM H8 HGR51 0.18
|
|
ATOM C9 CG2R51 -0.02
|
|
ATOM H9 HGR52 0.16
|
|
ATOM C10 CG1N1 0.39
|
|
ATOM N10 NG1T1 -0.47
|
|
|
|
BOND N1 C2 C2 C3
|
|
DOUBLE C3 C4
|
|
BOND C4 C5
|
|
DOUBLE C5 C6
|
|
BOND C6 C7 C7 C8
|
|
DOUBLE C7 C2 C8 C9
|
|
BOND C9 N1
|
|
BOND N1 H1 C3 H3 C4 H4
|
|
BOND C5 C10
|
|
TRIPLE C10 N10
|
|
BOND C6 H6 C8 H8 C9 H9
|
|
IC C8 C9 N1 C2 1.3650 110.50 0.00 112.00 1.3700
|
|
IC C9 C8 C7 C2 1.3650 106.40 0.00 108.00 1.3850
|
|
IC C7 C8 C9 N1 1.4300 106.40 0.00 110.50 1.3700
|
|
IC C2 C8 *C7 C6 1.3850 108.00 180.00 133.50 1.3600
|
|
IC C2 C7 C6 C5 1.3850 110.00 0.00 113.20 1.3750
|
|
IC C7 C6 C5 C4 1.3600 113.20 0.00 120.00 1.3750
|
|
IC C6 C5 C4 C3 1.3750 120.00 0.00 120.00 1.3750
|
|
IC C5 C7 *C6 H6 1.3750 113.20 180.00 122.00 1.0800
|
|
IC C4 C6 *C5 C10 1.3750 120.00 180.00 120.00 1.3750
|
|
IC C4 C5 C10 N10 1.3750 120.00 0.00 120.00 1.2800
|
|
IC C3 C5 *C4 H4 1.3750 120.00 180.00 120.00 1.0800
|
|
IC C2 C4 *C3 H3 1.3600 113.20 180.00 120.00 1.0800
|
|
IC C9 C2 *N1 H1 1.3700 112.00 180.00 126.00 0.9760
|
|
IC C8 N1 *C9 H9 1.3650 110.50 180.00 125.00 1.0800
|
|
IC C9 C7 *C8 H8 1.3650 106.40 180.00 126.40 1.0800
|
|
|
|
RESI PHHZ 0.00 ! C6H8N2, Phenylhydrazine (neutral), ed
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115 ! HG
|
|
ATOM HG HGR61 0.115 ! CG
|
|
GROUP ! // \
|
|
ATOM CD1 CG2R61 -0.115 ! HD1--CD1 CD2--HD2
|
|
ATOM HD1 HGR61 0.115 ! | ||
|
|
GROUP ! | ||
|
|
ATOM CD2 CG2R61 -0.115 ! HE1--CE1 CE2--HE2
|
|
ATOM HD2 HGR61 0.115 ! \\ /
|
|
GROUP ! C6
|
|
ATOM CE1 CG2R61 -0.115 ! |
|
|
ATOM HE1 HGR61 0.115 ! N7--H71
|
|
GROUP ! /
|
|
ATOM CE2 CG2R61 -0.115 ! N8
|
|
ATOM HE2 HGR61 0.115 ! / \
|
|
GROUP ! H81 H82
|
|
ATOM C6 CG2R61 0.24
|
|
ATOM N7 NG3N1 -0.74
|
|
ATOM H71 HGP1 0.48
|
|
ATOM N8 NG3N1 -0.74
|
|
ATOM H81 HGP1 0.38
|
|
ATOM H82 HGP1 0.38
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 C6 CE1 C6 CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2
|
|
BOND CE1 HE1 CE2 HE2
|
|
BOND C6 N7 N7 H71 N7 N8 N8 H81 N8 H82
|
|
IC CG CD1 CE1 C6 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CD1 CG CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CG CD2 CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CE1 *C6 N7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 C6 N7 N8 0.0000 0.0000 30.0000 0.0000 0.0000
|
|
IC N8 C6 *N7 H71 0.0000 0.0000 130.0000 0.0000 0.0000
|
|
IC C6 N7 N8 H81 0.0000 0.0000 -150.0000 0.0000 0.0000
|
|
IC H81 N7 *N8 H82 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
RESI THF2 0.00 ! C5H10O2, THF-2'OME, delete H22'->OM neutral, ed
|
|
GROUP
|
|
ATOM O4' OG3C51 -0.40 ! Change C2' and H21' type
|
|
ATOM C4' CG3C52 0.02
|
|
ATOM C3' CG3C52 -0.18 ! H41' O4' H11'
|
|
ATOM C1' CG3C52 0.02 ! \ / \ /
|
|
ATOM H11' HGA2 0.09 ! H42'--C4' C1'--H12'
|
|
ATOM H12' HGA2 0.09 ! | |
|
|
ATOM H31' HGA2 0.09 ! H31'--C3'--C2'--H21'
|
|
ATOM H32' HGA2 0.09 ! / |
|
|
ATOM H41' HGA2 0.09 ! H32' OM (changed OM to O2')
|
|
ATOM H42' HGA2 0.09 ! |
|
|
GROUP ! CM
|
|
ATOM C2' CG3C51 0.08 ! / | \
|
|
ATOM H21' HGA1 0.09 ! HM1 HM2 HM3
|
|
ATOM O2' OG301 -0.34
|
|
ATOM CM CG331 -0.10
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4'
|
|
BOND C1' H11' C1' H12' C3' H31' C3' H32'
|
|
BOND C4' H41' C4' H42'
|
|
BOND C2' H21' O2' C2' O2' CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
IC C1' O4' C4' C3' 0.0000 0.00 36.00 0.00 0.0000
|
|
IC C3' O4' *C4' H41' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4' O4' C1' C2' 0.0000 0.00 -19.00 0.00 0.0000
|
|
IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3' C1' *C2' H21' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3' C1' *C2' O2' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2' C4' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2' C4' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O2' C2' C1' O4' 0.0000 0.00 105.00 0.00 0.0000
|
|
IC C1' C2' O2' CM 0.0000 0.00 -165.00 0.00 0.0000
|
|
IC C2' O2' CM HM1 0.0000 0.00 55.00 0.00 0.0000
|
|
IC C1' O2' *C2' H21' 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC HM1 O2' *CM HM2 0.0000 0.00 118.00 0.00 0.0000
|
|
IC HM3 O2' *CM HM2 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI AMCP 1.00 ! C4H10N, Aminomethyl Cyclopropane, jhs
|
|
ATOM C1 CG3C31 -0.09 ! C6
|
|
ATOM H2 HGA1 0.09 ! / \
|
|
ATOM C3 CG3C31 -0.18 ! C3__C1
|
|
ATOM H4 HGA2 0.09 ! \
|
|
ATOM H5 HGA2 0.09 ! C9
|
|
ATOM C6 CG3C31 -0.18 ! \
|
|
ATOM H7 HGA2 0.09 ! N12+
|
|
ATOM H8 HGA2 0.09
|
|
ATOM C9 CG324 0.13 !0.21, consistent with CGenFF
|
|
ATOM H10 HGA2 0.09 !0.05
|
|
ATOM H11 HGA2 0.09 !0.05
|
|
ATOM N12 NG3P3 -0.30 ! from ethylammonium
|
|
ATOM H13 HGP2 0.33
|
|
ATOM H14 HGP2 0.33
|
|
ATOM H15 HGP2 0.33
|
|
|
|
BOND C1 C3 C1 C6 C1 C9 C1 H2
|
|
BOND C3 C6 C3 H4 C3 H5
|
|
BOND C6 H7 C6 H8
|
|
BOND C9 N12 C9 H10 C9 H11
|
|
BOND N12 H13 N12 H14 N12 H15
|
|
IC C3 C9 *C1 C6 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C3 C9 *C1 H2 0.0000 0.00 150.00 0.00 0.0000
|
|
IC C6 C1 *C3 H4 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C1 *C3 H5 0.0000 0.00 100.00 0.00 0.0000
|
|
IC C3 C1 *C6 H7 0.0000 0.00 100.00 0.00 0.0000
|
|
IC C3 C1 *C6 H8 0.0000 0.00 -100.00 0.00 0.0000
|
|
IC C3 C1 C9 N12 0.0000 0.00 150.00 0.00 0.0000
|
|
IC N12 C1 *C9 H10 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N12 C1 *C9 H11 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C9 N12 H13 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC H13 C9 *N12 H14 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H13 C9 *N12 H15 0.0000 0.00 120.00 0.00 0.0000
|
|
PATCH FIRST NONE LAST NONE
|
|
|
|
RESI BTON 0.00 ! C4H8O, Butanone, yapol
|
|
GROUP
|
|
ATOM O1 OG2D3 -0.48
|
|
ATOM C1 CG2O5 0.40
|
|
ATOM C2 CG331 -0.23 ! O1 H41 H42
|
|
ATOM C3 CG321 -0.14 ! || | /
|
|
ATOM H21 HGA3 0.09 ! C1 C4--H43
|
|
ATOM H22 HGA3 0.09 ! / \ /
|
|
ATOM H23 HGA3 0.09 ! H21--C2 C3--H31
|
|
ATOM H31 HGA2 0.09 ! / | \
|
|
ATOM H32 HGA2 0.09 ! H22 H23 H32
|
|
GROUP
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 C2 C1 C3 C3 C4
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
DOUBLE O1 C1
|
|
IMPR C1 C3 C2 O1
|
|
ACCE O1
|
|
IC C2 C1 C3 H31 1.5366 116.31 56.91 107.51 1.1328
|
|
IC O1 C1 C3 H31 1.2237 122.02 -123.36 107.51 1.1328
|
|
IC O1 C1 C3 H32 1.2237 122.02 124.49 107.48 1.1325
|
|
IC C3 C1 C2 H21 1.5233 110.58 -153.74 111.52 1.1204
|
|
IC O1 C1 C2 H21 1.2237 126.42 23.85 111.52 1.1204
|
|
IC O1 C1 C2 H22 1.2237 126.42 148.26 114.11 1.1296
|
|
IC O1 C1 C2 H23 1.2237 126.42 -90.21 101.67 1.1375
|
|
IC O1 C1 C3 C4 1.2237 122.02 0.50 114.19 1.5261
|
|
IC C2 C1 C3 C4 1.5366 116.31 -179.21 114.19 1.5261
|
|
IC C1 C3 C4 H41 1.5233 114.19 -60.64 111.01 1.0980
|
|
IC C1 C3 C4 H42 1.5233 114.19 178.91 110.72 1.0989
|
|
IC C1 C3 C4 H43 1.5233 114.19 58.43 111.02 1.0980
|
|
|
|
RESI CHON 0.00 ! C6H10O, cyclohexanone, yapol
|
|
GROUP
|
|
ATOM O1 OG2D3 -0.48
|
|
ATOM C1 CG2O5 0.40
|
|
ATOM C6 CG321 -0.14 ! O1
|
|
ATOM C2 CG321 -0.14 ! ||
|
|
ATOM H6A HGA2 0.09 ! H6A C1 H2A
|
|
ATOM H6B HGA2 0.09 ! \ / \ /
|
|
ATOM H2A HGA2 0.09 ! H6B--C6 C2--H2B
|
|
ATOM H2B HGA2 0.09 ! | |
|
|
! H5A--C5 C3--H3A
|
|
GROUP ! / \ / \
|
|
ATOM C3 CG321 -0.18 ! H5B C4 H3B
|
|
ATOM H3A HGA2 0.09 ! / \
|
|
ATOM H3B HGA2 0.09 ! H4A H4B
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H4A HGA2 0.09
|
|
ATOM H4B HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H5A HGA2 0.09
|
|
ATOM H5B HGA2 0.09
|
|
|
|
BOND C1 C2
|
|
BOND C2 H2A C2 H2B C2 C3
|
|
BOND C3 H3A C3 H3B C3 C4
|
|
BOND C4 H4A C4 H4B C4 C5
|
|
BOND C5 H5A C5 H5B C5 C6
|
|
BOND C6 H6A C6 H6B C6 C1
|
|
DOUBLE O1 C1
|
|
IMPR C1 C2 C6 O1
|
|
ACCE O1
|
|
IC C1 C2 C3 C4 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C6 C2 *C1 O1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2A 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H2A C1 *C2 H2B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3A 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H3A C2 *C3 H3B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4A 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H4A C3 *C4 H4B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5A 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H5A C4 *C5 H5B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C1 *C6 H6A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C1 *C6 H6B 0.0000 0.00 -120.00 0.00 0.0000
|
|
patc firs none last none
|
|
|
|
RESI DMTT 0.000 ! C3H6S3, dimethyl trithiocarbonate, kevo
|
|
GROUP
|
|
ATOM C1 CG331 -0.09
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM S1 SG311 -0.17 ! H11 S H21
|
|
ATOM C CG2O6 0.22 ! | || |
|
|
ATOM S SG2D1 -0.24 ! H12--C1---S1---C---S2---C2--H22
|
|
ATOM S2 SG311 -0.17 ! | |
|
|
ATOM C2 CG331 -0.09 ! H13 H23
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
|
|
BOND C1 S1 S1 C C S2 S2 C2 !C S
|
|
BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23
|
|
DOUB C S !
|
|
!BOND C S
|
|
IMPR C S1 S2 S
|
|
IC S1 C S2 C2 0.0000 0.00 185.00 0.00 0.0000
|
|
IC S2 C S1 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 S2 *C S 0.0000 0.00 185.00 0.00 0.0000
|
|
IC C S1 C1 H11 0.0000 0.00 185.00 0.00 0.0000
|
|
IC C S1 C1 H12 0.0000 0.00 65.00 0.00 0.0000
|
|
IC C S1 C1 H13 0.0000 0.00 305.00 0.00 0.0000
|
|
IC C S2 C2 H21 0.0000 0.00 185.00 0.00 0.0000 ! introduce
|
|
IC C S2 C2 H22 0.0000 0.00 65.00 0.00 0.0000 ! 5deg asymmetry
|
|
IC C S2 C2 H23 0.0000 0.00 305.00 0.00 0.0000 ! everywhere.
|
|
|
|
PRES 3POMP -0.030 ! C8H8O 3-phenoxymethylpyrrolidine (aka alpha-(3-pyrrolidine)anisole), kevo
|
|
DELETE ATOM H31
|
|
GROUP
|
|
ATOM C3 CG3C51 -0.12
|
|
ATOM H32 HGA1 0.09
|
|
GROUP
|
|
ATOM C31 CG321 -0.01
|
|
ATOM H311 HGA2 0.09
|
|
ATOM H312 HGA2 0.09
|
|
ATOM O32 OG301 -0.39
|
|
ATOM C1B CG2R61 -0.115 ! H5B H4B
|
|
ATOM H1B HGR61 0.115 ! \ ___ /
|
|
ATOM C2B CG2R61 -0.115 ! C5B---C4B H312 H32 H42
|
|
ATOM H2B HGR61 0.115 ! / \ \ \ /
|
|
ATOM C3B CG2R61 0.22 ! H6B--C6B C3B---O32---C31----C3----C4--H41
|
|
ATOM C4B CG2R61 -0.115 ! \\ // / | |
|
|
ATOM H4B HGR61 0.115 ! C1B---C2B H311 H21--C2 C5--H51
|
|
ATOM C5B CG2R61 -0.115 ! / \ / \ / \
|
|
ATOM H5B HGR61 0.115 ! H1B H2B H22 N1 H52
|
|
ATOM C6B CG2R61 -0.115 ! |
|
|
ATOM H6B HGR61 0.115 ! H1
|
|
|
|
BOND C3 C31 C31 O32 C31 H311 C31 H312 O32 C3B
|
|
BOND C1B H1B C1B C2B C2B H2B C2B C3B
|
|
BOND C3B C4B C4B H4B C4B C5B C5B H5B C5B C6B
|
|
BOND C6B H6B C6B C1B
|
|
IC C4 C2 *C3 C31 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C3 C31 O32 0.0000 0.00 60.00 0.00 0.0000 ! folded (-120) is best for PES. 60="Axial"
|
|
IC C3 O32 *C31 H311 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 O32 *C31 H312 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C31 O32 C3B 0.0000 0.00 180.00 0.00 0.0000 ! folded (0) is best for PES. 180="Pointing away from ring"
|
|
IC C31 O32 C3B C2B 0.0000 0.00 0.00 0.00 0.0000 ! folded (90) is best for PES. 0="in-plane" like MEOB (unlike EBEN)
|
|
IC O32 C2B *C3B C4B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4B C3B C2B C1B 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2B C3B C4B C5B 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3B C4B C5B C6B 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2B C6B *C1B H1B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3B C1B *C2B H2B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5B C3B *C4B H4B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6B C4B *C5B H5B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1B C5B *C6B H6B 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI DMCB 0.00 ! C3H7NO2, dimethyl carbamate, kevo & xxwy
|
|
GROUP
|
|
ATOM C1 CG331 -0.04
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM N2 NG2S1 -0.38
|
|
ATOM H2 HGP1 0.32 ! H11 O31 H41
|
|
ATOM C3 CG2O6 0.20 ! | || |
|
|
ATOM O31 OG2D1 -0.39 ! H12--C1---N2---C3---O32---C4--H42
|
|
ATOM O32 OG302 -0.32 ! | | |
|
|
ATOM C4 CG331 0.07 ! H13 H2 H43
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 N2
|
|
BOND N2 H2 N2 C3
|
|
BOND C3 O31 C3 O32 O32 C4
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
IMPR C3 N2 O31 O32
|
|
IC C1 N2 C3 O32 0.0000 0.00 -170.00 0.00 0.0000
|
|
IC C3 N2 C1 H11 0.0000 0.00 -150.00 0.00 0.0000
|
|
IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C3 *N2 H2 0.0000 0.00 158.00 0.00 0.0000
|
|
IC O32 N2 *C3 O31 0.0000 0.00 -180.00 0.00 0.0000
|
|
IC N2 C3 O32 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 O32 C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H41 O32 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H41 O32 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI DECB 0.00 ! C5H11NO2, diethyl carbamate, kevo & xxwy
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C2 CG321 0.05
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM N3 NG2S1 -0.38
|
|
ATOM H3 HGP1 0.32 ! H11 H21 O41 H51 H61
|
|
ATOM C4 CG2O6 0.20 ! | | || | |
|
|
ATOM O41 OG2D1 -0.39 ! H12--C1---C2---N3---C4---O42---C5---C6--H62
|
|
ATOM O42 OG302 -0.32 ! | | | | |
|
|
ATOM C5 CG321 0.16 ! H13 H22 H3 H52 H63
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
ATOM C6 CG331 -0.27
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 C2
|
|
BOND C2 H21 C2 H22 C2 N3 N3 H3 N3 C4
|
|
BOND C4 O41 C4 O42 O42 C5
|
|
BOND C5 H51 C5 H52 C5 C6
|
|
BOND C6 H61 C6 H62 C6 H63
|
|
IMPR C4 N3 O41 O42
|
|
IC C1 C2 N3 C4 0.0000 0.00 80.00 0.00 0.0000
|
|
IC N3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 N3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C4 *N3 H3 0.0000 0.00 155.00 0.00 0.0000
|
|
IC C2 N3 C4 O41 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O41 N3 *C4 O42 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C4 O42 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 O42 C5 C6 0.0000 0.00 -90.00 0.00 0.0000
|
|
IC C6 O42 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 O42 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O42 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H61 C5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H61 C5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI FORH 0.00 ! CH2O2, formic acid, xxwy
|
|
GROUP
|
|
ATOM C CG2O2 0.38 ! O2
|
|
ATOM H HGR52 0.11 ! //
|
|
ATOM O2 OG2D1 -0.40 ! H--C
|
|
ATOM O1 OG311 -0.49 ! \
|
|
ATOM HO1 HGP1 0.40 ! O1-HO1
|
|
|
|
BOND C O1 C H O1 HO1
|
|
DOUBLE C O2
|
|
IMPR C O2 O1 H
|
|
DONO BLNK HO1 ! O1
|
|
ACCE O1
|
|
ACCE O2
|
|
IC O2 C O1 HO1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC O1 O2 *C H 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI DMA 0.00 ! C4H9NO, Dimethylacetamide, xxwy
|
|
GROUP
|
|
ATOM C CG2O1 0.43 ! H33
|
|
ATOM O OG2D1 -0.52 ! |
|
|
ATOM N NG2S0 -0.35 ! O C3--H32
|
|
ATOM C1 CG331 -0.19 ! \\ / \
|
|
ATOM H11 HGA3 0.09 ! C---N H31
|
|
ATOM H12 HGA3 0.09 ! / \
|
|
ATOM H13 HGA3 0.09 ! H11--C1 C2--H23
|
|
ATOM C2 CG331 -0.09 ! / | / |
|
|
ATOM H21 HGA3 0.09 ! H12 H13 H21 H22
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
ATOM C3 CG331 -0.09
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND H11 C1 H12 C1 H13 C1
|
|
BOND H21 C2 H22 C2 H23 C2
|
|
BOND H31 C3 H32 C3 H33 C3
|
|
BOND C C1 C N N C2 N C3
|
|
DOUBLE C O
|
|
IMPR C C1 N O
|
|
IC O C N C2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC O N *C C1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C C2 *N C3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N C C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C N C2 H21 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C N C3 H31 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
RESI DMF 0.00 ! C3H7NO, Dimethylformamide, xxwy
|
|
GROUP
|
|
ATOM HA HGR52 0.08
|
|
ATOM C CG2O1 0.43 ! HC3
|
|
ATOM O OG2D1 -0.54 ! |
|
|
ATOM N NG2S0 -0.33 ! O CC--HC2
|
|
ATOM CC CG331 -0.09 ! \\ / \
|
|
ATOM HC1 HGA3 0.09 ! C--N HC1
|
|
ATOM HC2 HGA3 0.09 ! / \
|
|
ATOM HC3 HGA3 0.09 ! HA CT--HT3
|
|
ATOM CT CG331 -0.09 ! / |
|
|
ATOM HT1 HGA3 0.09 ! HT1 HT2
|
|
ATOM HT2 HGA3 0.09
|
|
ATOM HT3 HGA3 0.09
|
|
|
|
BOND HT1 CT HT2 CT HT3 CT
|
|
BOND C HA C N N CC N CT
|
|
BOND HC1 CC HC2 CC HC3 CC
|
|
DOUBLE C O
|
|
IMPR C N O HA
|
|
IC O C N CT 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC O N *C HA 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C CT *N CC 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C N CC HC1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N HC1 *CC HC2 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N HC1 *CC HC3 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C N CT HT1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N HT1 *CT HT2 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N HT1 *CT HT3 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
!IC O C N CT 1.2287 125.40 -180.0000 120.95 1.4495
|
|
!IC O N *C HA 1.2287 125.40 180.0000 112.84 1.1003
|
|
!IC C CT *N CC 1.3646 120.95 -179.0000 117.80 1.4514
|
|
!IC C N CC HC1 1.3646 121.26 0.0000 110.77 1.1140
|
|
!IC N HC1 *CC HC2 1.4514 110.77 118.6600 110.23 1.1108
|
|
!IC N HC1 *CC HC3 1.4514 110.77 -118.6600 110.23 1.1108
|
|
!IC C N CT HT1 1.3646 120.95 0.0000 110.56 1.1133
|
|
!IC N HT1 *CT HT2 1.4495 110.56 118.5900 110.54 1.1115
|
|
!IC N HT1 *CT HT3 1.4495 110.56 -118.5900 110.54 1.1115
|
|
|
|
RESI HEXD 0.00 ! C6H14O2, 1,6-hexanediol, xxwy
|
|
GROUP
|
|
ATOM H11 HGA2 0.09 ! O1-HO1
|
|
ATOM H12 HGA2 0.09 ! |
|
|
ATOM HO1 HGP1 0.42 ! H11-C1-H12
|
|
ATOM C1 CG321 0.05 ! |
|
|
ATOM O1 OG311 -0.65 ! |
|
|
GROUP ! |
|
|
ATOM H21 HGA2 0.09 ! H21-C2-H22
|
|
ATOM H22 HGA2 0.09 ! |
|
|
ATOM C2 CG321 -0.18 ! |
|
|
GROUP ! |
|
|
ATOM H31 HGA2 0.09 ! H31-C3-H32
|
|
ATOM H32 HGA2 0.09 ! |
|
|
ATOM C3 CG321 -0.18 ! |
|
|
GROUP ! |
|
|
ATOM H41 HGA2 0.09 ! H41-C4-H42
|
|
ATOM H42 HGA2 0.09 ! |
|
|
ATOM C4 CG321 -0.18 ! |
|
|
GROUP ! |
|
|
ATOM H51 HGA2 0.09 ! H51-C5-H152
|
|
ATOM H52 HGA2 0.09 ! |
|
|
ATOM C5 CG321 -0.18 ! |
|
|
GROUP ! |
|
|
ATOM H61 HGA2 0.09 ! H61-C6-H62
|
|
ATOM H62 HGA2 0.09 ! |
|
|
ATOM HO6 HGP1 0.42 ! O6-HO6
|
|
ATOM C6 CG321 0.05
|
|
ATOM O6 OG311 -0.65
|
|
|
|
BOND H11 C1 H12 C1 O1 C1 C1 C2
|
|
BOND H21 C2 H22 C2 C2 C3 O1 HO1
|
|
BOND H31 C3 H32 C3 C3 C4
|
|
BOND H41 C4 H42 C4 C4 C5
|
|
BOND H51 C5 H52 C5 C5 C6
|
|
BOND H61 C6 H62 C6 C6 O6 O6 HO6
|
|
IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C4 C5 C6 0.00 0.00 180.0 0.00 0.00
|
|
IC C3 C2 C1 O1 0.00 0.00 180.0 0.00 0.00
|
|
IC C2 C1 O1 HO1 0.00 0.00 180.0 0.00 0.00
|
|
IC O1 C2 *C1 H11 0.00 0.00 120.0 0.00 0.00
|
|
IC O1 C2 *C1 H12 0.00 0.00 240.0 0.00 0.00
|
|
IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00
|
|
IC C1 C3 *C2 H22 0.00 0.00 240.0 0.00 0.00
|
|
IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00
|
|
IC C2 C4 *C3 H32 0.00 0.00 240.0 0.00 0.00
|
|
IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00
|
|
IC C3 C5 *C4 H42 0.00 0.00 240.0 0.00 0.00
|
|
IC C4 C6 *C5 H51 0.00 0.00 120.0 0.00 0.00
|
|
IC C4 C6 *C5 H52 0.00 0.00 240.0 0.00 0.00
|
|
IC C4 C5 C6 O6 0.00 0.00 180.0 0.00 0.00
|
|
IC C5 C6 O6 HO6 0.00 0.00 180.0 0.00 0.00
|
|
IC O6 C5 *C6 H61 0.00 0.00 120.0 0.00 0.00
|
|
IC O6 C5 *C6 H62 0.00 0.00 240.0 0.00 0.00
|
|
|
|
RESI TBOH 0.00 ! C4H10O, t-butanol, xxwy
|
|
GROUP
|
|
ATOM C CG301 0.23 ! H12 H13 H33 H32
|
|
ATOM O OG311 -0.65 ! \ / \ /
|
|
ATOM HO HGP1 0.42 ! H11--C1 C3--H31
|
|
GROUP ! \ /
|
|
ATOM C1 CG331 -0.27 ! C
|
|
ATOM H11 HGA3 0.09 ! / \
|
|
ATOM H12 HGA3 0.09 ! O C2--H23
|
|
ATOM H13 HGA3 0.09 ! | | \
|
|
GROUP ! HO H21 H22
|
|
ATOM C2 CG331 -0.27
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
GROUP
|
|
ATOM C3 CG331 -0.27
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND C1 C C2 C C3 C C O O HO
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
DONO HO O
|
|
ACCE O
|
|
IC C1 C C2 H21 0.0000 0.000 180.0000 0.000 0.0000
|
|
IC C H21 *C2 H22 0.0000 0.000 120.0000 0.000 0.0000
|
|
IC C H21 *C2 H23 0.0000 0.000 -120.0000 0.000 0.0000
|
|
IC C2 C C1 H11 0.0000 0.000 180.0000 0.000 0.0000
|
|
IC C H11 *C1 H12 0.0000 0.000 120.0000 0.000 0.0000
|
|
IC C H11 *C1 H13 0.0000 0.000 -120.0000 0.000 0.0000
|
|
IC C1 C C3 H31 0.0000 0.000 180.0000 0.000 0.0000
|
|
IC C H31 *C3 H32 0.0000 0.000 120.0000 0.000 0.0000
|
|
IC C H31 *C3 H33 0.0000 0.000 -120.0000 0.000 0.0000
|
|
IC C1 C2 *C O 0.0000 0.000 120.0000 0.000 0.0000
|
|
IC C1 C2 *C C3 0.0000 0.000 -120.0000 0.000 0.0000
|
|
IC C3 C O HO 0.0000 0.000 180.0000 0.000 0.0000
|
|
|
|
RESI TMAOP 1.00 ! C3H10NO,, protonated trimethylammoniumoxide (TMAO)
|
|
GROUP ! (aka Hydroxy(trimethyl)Ammonium), xxwy
|
|
ATOM N NG3P0 -0.53
|
|
ATOM C1 CG334 -0.35 ! H31 H32
|
|
ATOM C2 CG334 -0.35 ! \ /
|
|
ATOM C3 CG334 -0.35 ! H11 C3-H33
|
|
ATOM H11 HGP5 0.25 ! \ |
|
|
ATOM H12 HGP5 0.25 ! H12-C1---N---O-HO
|
|
ATOM H13 HGP5 0.25 ! / |
|
|
ATOM H21 HGP5 0.25 ! H1 C2-H23
|
|
ATOM H22 HGP5 0.25 ! / \
|
|
ATOM H23 HGP5 0.25 ! H21 H22
|
|
ATOM H31 HGP5 0.25
|
|
ATOM H32 HGP5 0.25
|
|
ATOM H33 HGP5 0.25
|
|
ATOM O OG311 -0.17
|
|
ATOM HO HGP1 0.50
|
|
|
|
BOND N C1 N C2 N C3 N O O HO
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IC C2 N C1 H11 0.00 0.00 180.0 0.0 0.0
|
|
IC N H11 *C1 H12 0.00 0.00 120.0 0.0 0.0
|
|
IC N H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0
|
|
IC C1 N C2 H21 0.00 0.00 180.0 0.0 0.0
|
|
IC N H21 *C2 H22 0.00 0.00 120.0 0.0 0.0
|
|
IC N H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0
|
|
IC C1 N C3 H31 0.00 0.00 180.0 0.0 0.0
|
|
IC N H31 *C3 H32 0.00 0.00 120.0 0.0 0.0
|
|
IC N H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0
|
|
IC C1 C2 *N C3 0.00 0.00 120.0 0.0 0.0
|
|
IC C1 C2 *N O 0.00 0.00 -120.0 0.0 0.0
|
|
IC C3 N O HO 0.00 0.00 180.0 0.0 0.0
|
|
|
|
RESI MRDN 0.000 ! C4H3NOS2, methylidene rhodanine, kevo & xxwy
|
|
!RING 5 S1 C2 N3 C4 C5
|
|
GROUP
|
|
ATOM S1 SG311 -0.14 ! H3 S2
|
|
ATOM C2 CG2R53 0.26 ! \ //
|
|
ATOM S2 SG2D1 -0.27 ! N3----C2
|
|
ATOM N3 NG2R53 -0.25 ! | |
|
|
ATOM H3 HGP1 0.32 ! C4 S1
|
|
ATOM C4 CG2R53 0.29 ! // \ /
|
|
ATOM O4 OG2D1 -0.39 ! O4 C5
|
|
ATOM C5 CG251O 0.10 ! ||
|
|
ATOM C6 CG2DC3 -0.40 ! C6
|
|
ATOM H61 HGA5 0.24 ! / \
|
|
ATOM H62 HGA5 0.24 ! H61 H62
|
|
|
|
BOND S1 C2 C2 N3 N3 C4 C4 C5
|
|
BOND C5 S1 N3 H3 C4 O4
|
|
BOND C5 C6 C6 H61 C6 H62
|
|
!BOND C2 S2
|
|
DOUB C2 S2 !
|
|
IMPR C2 N3 S2 S1
|
|
IMPR C4 C5 N3 O4
|
|
IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 N3 C2 S1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 S1 *C2 S2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C6 H61 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI MEOI 0.000 ! C9H7NO, methyleneoxindole, kevo & xxwy
|
|
!RING 5 C6 C7 N8 C9 C14
|
|
!RING 6 C9 C10 C11 C12 C13 C14
|
|
GROUP
|
|
ATOM C5 CG2DC3 -0.41
|
|
ATOM H51 HGA5 0.21
|
|
ATOM H52 HGA5 0.21
|
|
ATOM C6 CG25C1 -0.10 ! H51 H52
|
|
ATOM C7 CG2R53 0.67 ! \ /
|
|
ATOM O7 OG2D1 -0.57 ! H13 C5
|
|
ATOM N8 NG2R51 -0.45 ! | ||
|
|
ATOM H8 HGP1 0.32 ! C13 C6 O7
|
|
ATOM C9 CG2RC0 0.25 ! // \ / \ //
|
|
ATOM C10 CG2R61 -0.34 ! H12--C12 C14 C7
|
|
ATOM H10 HGR61 0.24 ! | || |
|
|
ATOM C11 CG2R61 -0.20 ! H11--C11 C9----N8
|
|
ATOM H11 HGR61 0.22 ! \\ / \
|
|
ATOM C12 CG2R61 -0.23 ! C10 H8
|
|
ATOM H12 HGR61 0.21 ! |
|
|
ATOM C13 CG2R61 -0.32 ! H10
|
|
ATOM H13 HGR61 0.28
|
|
ATOM C14 CG2RC0 0.01
|
|
|
|
BOND C6 C7 C7 N8 N8 C9 C9 C10 C10 C11
|
|
BOND C11 C12 C12 C13 C13 C14 C14 C6 C9 C14
|
|
BOND C7 O7 N8 H8 C10 H10 C11 H11 C12 H12
|
|
BOND C13 H13 C6 C5 C5 H51 C5 H52
|
|
IMPR C7 C6 N8 O7
|
|
IC C6 C14 C9 N8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C9 N8 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C9 *C14 C13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 N8 *C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C14 C13 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N8 C6 *C7 O7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *N8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C11 *C12 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C12 *C13 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C14 *C6 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C6 C5 H51 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H51 C6 *C5 H52 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI OIRD 0.000 ! C11H6N2O2S2,, oxindol-3-ylidene rhodanine, kevo & xxwy
|
|
!RING 5 S1 C2 N3 C4 C5
|
|
!RING 5 C6 C7 N8 C9 C14
|
|
!RING 6 C9 C10 C11 C12 C13 C14
|
|
ATOM S1 SG311 -0.14
|
|
ATOM C2 CG2R53 0.26
|
|
ATOM S2 SG2D1 -0.27
|
|
ATOM N3 NG2R53 -0.24 ! H3 S2
|
|
ATOM H3 HGP1 0.31 ! \ //
|
|
ATOM C4 CG2R53 0.29 ! N3----C2
|
|
ATOM O4 OG2D1 -0.39 ! | |
|
|
ATOM C5 CG251O 0.18 !or CG252O O4==C4 S1
|
|
ATOM C6 CG25C1 -0.09 !or CG25C2 \ /
|
|
ATOM C7 CG2R53 0.67 ! H13 C5
|
|
ATOM O7 OG2D1 -0.57 ! | ||
|
|
ATOM N8 NG2R51 -0.45 ! C13 C6 O7
|
|
ATOM H8 HGP1 0.32 ! // \ / \ //
|
|
ATOM C9 CG2RC0 0.25 ! H12--C12 C14 C7
|
|
ATOM C10 CG2R61 -0.34 ! | || |
|
|
ATOM H10 HGR61 0.24 ! H11--C11 C9----N8
|
|
ATOM C11 CG2R61 -0.20 ! \\ / \
|
|
ATOM H11 HGR61 0.22 ! C10 H8
|
|
ATOM C12 CG2R61 -0.23 ! |
|
|
ATOM H12 HGR61 0.21 ! H10
|
|
ATOM C13 CG2R61 -0.32
|
|
ATOM H13 HGR61 0.28
|
|
ATOM C14 CG2RC0 0.01
|
|
|
|
BOND S1 C2 C2 N3 N3 C4 C4 C5
|
|
BOND C5 S1 N3 H3 C4 O4
|
|
BOND C5 C6
|
|
BOND C6 C7 C7 N8 N8 C9 C9 C10 C10 C11
|
|
BOND C11 C12 C12 C13 C13 C14 C14 C6 C9 C14
|
|
BOND C7 O7 N8 H8 C10 H10 C11 H11 C12 H12
|
|
BOND C13 H13
|
|
DOUB C2 S2 !
|
|
IMPR C2 N3 S2 S1
|
|
IMPR C4 C5 N3 O4
|
|
IMPR C7 C6 N8 O7
|
|
IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 N3 C2 S1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 S1 *C2 S2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C7 *C6 C14 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C6 C14 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C14 C9 N8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C9 *C14 C13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 N8 *C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C14 C13 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N8 C6 *C7 O7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *N8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C11 *C12 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C12 *C13 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI BAB2 -1.00 ! C29H47N2O6,, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
|
|
! Based on Glu-UDCA Amide
|
|
GROUP
|
|
ATOM C3 CG311 0.14 ! OG
|
|
ATOM O3 OG311 -0.65 ! ||
|
|
ATOM H3' HGP1 0.42 ! CG--NT--HT2
|
|
ATOM H3 HGA1 0.09 ! / HT1
|
|
GROUP ! CC3
|
|
ATOM C4 CG321 -0.18 ! \
|
|
ATOM H4A HGA2 0.09 ! O24 CC2
|
|
ATOM H4B HGA2 0.09 ! || /
|
|
GROUP ! H Me21 C22 C24 CC1
|
|
ATOM C5 CG311 -0.09 ! | \ / \ / \ / \
|
|
ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5)
|
|
GROUP ! / \ | / |
|
|
ATOM C6 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5)
|
|
ATOM H6A HGA2 0.09 ! Me19 | | |
|
|
ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM C7 CG311 0.14 ! C2 C10 C8 C15
|
|
ATOM O7 OG311 -0.65 ! | | |
|
|
ATOM H7' HGP1 0.42 ! C3 C5 C7
|
|
ATOM H7 HGA1 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM C8 CG311 -0.09
|
|
ATOM H8 HGA1 0.09 ! BAB2
|
|
GROUP
|
|
ATOM C14 CG3RC1 -0.09
|
|
ATOM H14 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG3C52 -0.18
|
|
ATOM H15A HGA2 0.09
|
|
ATOM H15B HGA2 0.09
|
|
GROUP
|
|
ATOM C16 CG3C52 -0.18
|
|
ATOM H16A HGA2 0.09
|
|
ATOM H16B HGA2 0.09
|
|
GROUP
|
|
ATOM C17 CG3C51 -0.09
|
|
ATOM H17 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3RC1 0.00
|
|
GROUP
|
|
ATOM C18 CG331 -0.27
|
|
ATOM H18A HGA3 0.09
|
|
ATOM H18B HGA3 0.09
|
|
ATOM H18C HGA3 0.09
|
|
GROUP
|
|
ATOM C12 CG321 -0.18
|
|
ATOM H12A HGA2 0.09
|
|
ATOM H12B HGA2 0.09
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H11A HGA2 0.09
|
|
ATOM H11B HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG311 -0.09
|
|
ATOM H9 HGA1 0.09
|
|
GROUP
|
|
ATOM C10 CG301 0.00
|
|
GROUP
|
|
ATOM C19 CG331 -0.27
|
|
ATOM H19A HGA3 0.09
|
|
ATOM H19B HGA3 0.09
|
|
ATOM H19C HGA3 0.09
|
|
GROUP
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H1A HGA2 0.09
|
|
ATOM H1B HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H2A HGA2 0.09
|
|
ATOM H2B HGA2 0.09
|
|
GROUP
|
|
ATOM C20 CG311 -0.09
|
|
ATOM H20 HGA1 0.09
|
|
GROUP
|
|
ATOM C21 CG331 -0.27
|
|
ATOM H21A HGA3 0.09
|
|
ATOM H21B HGA3 0.09
|
|
ATOM H21C HGA3 0.09
|
|
GROUP
|
|
ATOM C22 CG321 -0.18
|
|
ATOM H22A HGA2 0.09
|
|
ATOM H22B HGA2 0.09
|
|
GROUP
|
|
ATOM C23 CG321 -0.18
|
|
ATOM H23A HGA2 0.09
|
|
ATOM H23B HGA2 0.09
|
|
GROUP
|
|
ATOM C24 CG2O1 0.51
|
|
ATOM O24 OG2D1 -0.51
|
|
ATOM N NG2S1 -0.47
|
|
ATOM HN HGP1 0.47
|
|
GROUP
|
|
ATOM CC1 CG311 -0.19
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O3 0.62
|
|
ATOM OA1 OG2D2 -0.76
|
|
ATOM OA2 OG2D2 -0.76
|
|
GROUP
|
|
ATOM CC2 CG321 -0.18
|
|
ATOM HC2A HGA2 0.09
|
|
ATOM HC2B HGA2 0.09
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18
|
|
ATOM HC3A HGA2 0.09
|
|
ATOM HC3B HGA2 0.09
|
|
GROUP
|
|
ATOM CG CG2O1 0.55
|
|
ATOM OG OG2D1 -0.55
|
|
ATOM NT NG2S2 -0.62
|
|
ATOM HT1 HGP1 0.32
|
|
ATOM HT2 HGP1 0.30
|
|
BOND C3 O3 C3 H3 O3 H3'
|
|
BOND C3 C4 C4 H4A C4 H4B
|
|
BOND C4 C5 C5 H5
|
|
BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C
|
|
BOND C10 C1 C1 H1A C1 H1B
|
|
BOND C1 C2 C2 H2A C2 H2B
|
|
BOND C2 C3
|
|
BOND C5 C6 C6 H6A C6 H6B
|
|
BOND C6 C7 C7 H7 C7 O7 O7 H7'
|
|
BOND C7 C8 C8 H8
|
|
BOND C8 C9 C9 H9
|
|
BOND C9 C10
|
|
BOND C8 C14 C14 H14
|
|
BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C
|
|
BOND C13 C12 C12 H12A C12 H12B
|
|
BOND C12 C11 C11 H11A C11 H11B
|
|
BOND C11 C9
|
|
BOND C14 C15 C15 H15A C15 H15B
|
|
BOND C15 C16 C16 H16A C16 H16B
|
|
BOND C16 C17 C17 H17
|
|
BOND C17 C13
|
|
BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C
|
|
BOND C20 C22 C22 H22A C22 H22B
|
|
BOND C22 C23 C23 H23A C23 H23B
|
|
BOND C23 C24 C24 O24
|
|
BOND C24 N N HN
|
|
BOND N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2
|
|
BOND CC2 HC2A CC2 HC2B CC2 CC3
|
|
BOND CC3 HC3A CC3 HC3B CC3 CG
|
|
BOND CG OG CG NT NT HT1 NT HT2
|
|
IMPR C24 C23 N O24
|
|
IMPR CA OA2 OA1 CC1
|
|
IMPR CG CC3 NT OG
|
|
IC C1 C2 C3 C4 1.5325 111.68 -49.45 111.84 1.5383
|
|
IC C2 C3 C4 C5 1.5339 111.84 43.93 115.68 1.5598
|
|
IC C3 C4 C5 C6 1.5383 115.68 -175.10 109.02 1.5521
|
|
IC C4 C5 C6 C7 1.5598 109.02 85.47 114.98 1.5441
|
|
IC C5 C6 C7 C8 1.5521 114.98 39.04 113.05 1.5290
|
|
IC C7 C8 C9 C10 1.5290 114.08 58.26 109.48 1.5439
|
|
IC C8 C9 C10 C1 1.5323 109.48 179.67 111.99 1.5563
|
|
IC C9 C10 C1 C2 1.5439 111.99 63.33 113.83 1.5325
|
|
IC O3 C3 C4 C5 1.4163 109.09 162.18 115.68 1.5598
|
|
IC C4 C2 *C3 O3 1.5383 111.84 -119.44 107.07 1.4163
|
|
IC C4 C2 *C3 H3 1.5383 111.84 121.33 109.38 1.1144
|
|
IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562
|
|
IC C2 C3 O3 H3' 1.5339 107.07 70.05 104.87 0.9608
|
|
IC C5 C3 *C4 H4A 1.5598 115.68 122.75 108.69 1.1111
|
|
IC H4A C3 *C4 H4B 1.1111 108.69 115.73 108.82 1.1113
|
|
IC C10 C4 *C5 H5 1.5279 114.70 116.72 105.03 1.1175
|
|
IC C7 C5 *C6 H6A 1.5441 114.98 -124.16 109.39 1.1113
|
|
IC H6A C5 *C6 H6B 1.1113 109.39 -115.80 108.33 1.1112
|
|
IC C2 C10 *C1 H1A 1.5325 113.83 119.39 107.74 1.1137
|
|
IC C2 C10 *C1 H1B 1.5325 113.83 -124.36 110.18 1.1091
|
|
IC C1 C3 *C2 H2A 1.5325 111.68 122.11 110.21 1.1113
|
|
IC H2A C3 *C2 H2B 1.1113 110.21 117.20 108.66 1.1128
|
|
IC C6 C7 C8 C14 1.5441 113.05 -166.95 108.56 1.5542
|
|
IC C14 C7 *C8 C9 1.5542 108.56 119.93 114.08 1.5323
|
|
IC C7 C8 C14 C13 1.5290 108.56 -174.20 113.13 1.5425
|
|
IC C13 C8 *C14 C15 1.5425 113.13 118.56 116.30 1.5285
|
|
IC C8 C14 C15 C16 1.5542 116.30 -154.74 103.56 1.5435
|
|
IC C14 C15 C16 C17 1.5285 103.56 -2.52 106.91 1.5533
|
|
IC C17 C14 *C13 C12 1.5731 98.18 119.81 107.46 1.5340
|
|
IC C14 C13 C12 C11 1.5425 107.46 55.26 111.18 1.5432
|
|
IC C8 C6 *C7 O7 1.5290 113.05 119.58 107.98 1.4218
|
|
IC O7 C6 *C7 H7 1.4218 107.98 118.83 107.19 1.1164
|
|
IC C6 C7 O7 H7' 1.5441 107.98 178.44 105.26 0.9614
|
|
IC C9 C7 *C8 H8 1.5323 114.08 122.47 107.18 1.1067
|
|
IC C10 C8 *C9 H9 1.5439 109.48 -117.10 106.56 1.1138
|
|
IC C9 C12 *C11 H11A 1.5547 114.18 122.66 108.77 1.1090
|
|
IC H11A C12 *C11 H11B 1.1090 108.77 115.79 107.30 1.1111
|
|
IC C14 C13 C12 H12A 1.5425 107.46 175.99 111.88 1.1059
|
|
IC H12A C13 *C12 H12B 1.1059 111.88 119.47 108.82 1.1125
|
|
IC C13 C8 *C14 H14 1.5425 113.13 -118.30 108.46 1.1150
|
|
IC C16 C14 *C15 H15A 1.5435 103.56 119.15 111.17 1.1002
|
|
IC H15A C14 *C15 H15B 1.1002 111.17 119.82 112.08 1.0988
|
|
IC C17 C15 *C16 H16A 1.5533 106.91 121.49 110.78 1.0992
|
|
IC H16A C15 *C16 H16B 1.0992 110.78 117.20 110.97 1.0999
|
|
IC C13 C16 *C17 H17 1.5731 98.41 -112.89 110.39 1.1009
|
|
IC C12 C14 *C13 C18 1.5340 107.46 121.97 114.21 1.5526
|
|
IC C14 C13 C18 H18A 1.5425 114.21 116.84 111.38 1.1064
|
|
IC H18A C13 *C18 H18B 1.1064 111.38 119.04 110.59 1.1085
|
|
IC H18A C13 *C18 H18C 1.1064 111.38 -120.17 111.91 1.1058
|
|
IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562
|
|
IC C5 C10 C19 H19A 1.5279 109.53 5.08 111.17 1.1079
|
|
IC H19A C10 *C19 H19B 1.1079 111.17 121.06 112.01 1.1061
|
|
IC H19A C10 *C19 H19C 1.1079 111.17 -119.50 110.64 1.1093
|
|
IC C13 C16 *C17 C20 1.5731 98.41 127.01 111.83 1.5649
|
|
IC C16 C17 C20 C22 1.5533 111.83 71.96 108.75 1.5519
|
|
IC C22 C17 *C20 C21 1.5519 108.75 122.38 112.90 1.5396
|
|
IC C21 C17 *C20 H20 1.5396 112.90 120.78 108.89 1.1119
|
|
IC C17 C20 C21 H21A 1.5649 112.90 71.88 110.45 1.1079
|
|
IC H21A C20 *C21 H21B 1.1079 110.45 -121.55 110.43 1.1103
|
|
IC H21A C20 *C21 H21C 1.1079 110.45 118.45 110.89 1.1089
|
|
IC C17 C20 C22 C23 1.5649 108.75 -163.10 113.67 1.5524
|
|
IC C23 C20 *C22 H22A 1.5524 113.67 119.92 108.15 1.1127
|
|
IC H22A C20 *C22 H22B 1.1127 108.15 116.44 108.31 1.1133
|
|
IC C20 C22 C23 C24 1.5519 113.67 176.63 114.01 1.5029
|
|
IC C24 C22 *C23 H23A 1.5029 114.01 120.77 110.50 1.1097
|
|
IC H23A C22 *C23 H23B 1.1097 110.50 118.82 109.42 1.1112
|
|
IC C22 C23 C24 N 1.5524 114.01 0.05 116.58 1.3364
|
|
IC N C23 *C24 O24 1.3364 116.58 -179.90 119.94 1.2265
|
|
IC C23 C24 N CC1 1.5029 116.58 178.79 130.40 1.4446
|
|
IC CC1 C24 *N HN 1.4446 130.40 -174.70 123.77 1.0138
|
|
IC C24 N CC1 CA 1.3364 130.40 -170.40 102.83 1.5482
|
|
IC CA N *CC1 HC1 1.5482 102.83 114.75 109.50 1.1102
|
|
IC HC1 N *CC1 CC2 1.1102 109.50 123.68 113.47 1.5536
|
|
IC N CC1 CA OA1 1.4446 102.83 178.79 119.90 1.2534
|
|
IC OA1 CC1 *CA OA2 1.2534 119.90 177.56 115.53 1.2691
|
|
IC N CC1 CC2 CC3 1.4446 113.47 60.10 115.05 1.5552
|
|
IC CC3 CC1 *CC2 HC2A 1.5552 115.05 126.07 109.17 1.1118
|
|
IC HC2A CC1 *CC2 HC2B 1.1118 109.17 114.51 106.60 1.1142
|
|
IC CC1 CC2 CC3 CG 1.5536 115.05 107.73 115.32 1.5034
|
|
IC CG CC2 *CC3 HC3A 1.5034 115.32 119.05 108.25 1.1125
|
|
IC HC3A CC2 *CC3 HC3B 1.1125 108.25 117.32 110.47 1.1095
|
|
IC CC2 CC3 CG NT 1.5552 115.32 -46.42 118.71 1.3503
|
|
IC NT CC3 *CG OG 1.3503 118.71 -179.05 119.96 1.2327
|
|
IC CC3 CG NT HT2 1.5034 118.71 -177.78 118.60 0.9905
|
|
IC HT2 CG *NT HT1 0.9905 118.60 177.52 119.35 1.0169
|
|
|
|
PRES 3MRB 1.00 ! C16H22N2O3, (010206(R)D), cacha
|
|
! This compound has 3-methylamine piperidine at gamma position (R-isomer)
|
|
! and benzyl at alpha position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51
|
|
ATOM NT NG2S1 -0.47
|
|
ATOM HT1 HGP1 0.47 ! HG31 HG32
|
|
GROUP ! \ /
|
|
ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1)
|
|
ATOM HGT1 HGA2 0.09 ! || / \
|
|
ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4
|
|
GROUP ! / HT1 \ /
|
|
ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5
|
|
ATOM HG1 HGA1 0.09 ! \
|
|
GROUP ! O24 CC2
|
|
ATOM CG2 CG324 0.20 ! || /
|
|
ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 CD1--CE1
|
|
ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ // \\
|
|
ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP
|
|
ATOM HG31 HGP2 0.32 ! / \ | / || \ __ /
|
|
ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1 CD2--CE2
|
|
ATOM CG4 CG324 0.20 ! Me19 | | |
|
|
ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM HG42 HGA2 0.09 ! / \|/ \ / \ /
|
|
GROUP ! C2 C10 C8 C15
|
|
ATOM CG5 CG321 -0.18 ! | | |
|
|
ATOM HG51 HGA2 0.09 ! C3 C5 C7
|
|
ATOM HG52 HGA2 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM CG6 CG321 -0.18
|
|
ATOM HG61 HGA2 0.09 ! 3MRB (010206(R)D)
|
|
ATOM HG62 HGA2 0.09
|
|
GROUP
|
|
ATOM CC1 CG311 -0.01
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.63
|
|
ATOM OA1 OG2D1 -0.51
|
|
ATOM OA2 OG302 -0.33
|
|
ATOM CB CG321 -0.05
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.00
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG3
|
|
BOND NG3 HG31 NG3 HG32 NG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
BOND OA2 CB CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5303 108.41 178.95 117.49 1.4423
|
|
IC CA OA2 CB HB1 1.3389 117.49 -63.60 110.30 1.1151
|
|
IC CA OA2 CB CZ 1.3389 117.49 175.38 113.51 1.5040
|
|
IC CA OA2 CB HB2 1.3389 117.49 55.90 110.62 1.1128
|
|
IC OA2 CB CZ CD2 1.4423 113.51 -83.20 119.67 1.4050
|
|
IC OA2 CB CZ CD1 1.4423 113.51 96.00 120.74 1.4052
|
|
IC CD1 CD2 *CZ CB 1.4052 119.59 179.22 119.67 1.5040
|
|
IC CD2 CZ CB HB1 1.4050 119.67 154.34 107.75 1.1151
|
|
IC CD2 CZ CB HB2 1.4050 119.67 38.67 106.37 1.1128
|
|
IC CB CZ CD1 CE1 1.5040 120.74 179.42 120.16 1.4019
|
|
IC CB CZ CD2 CE2 1.5040 119.67 -179.26 120.19 1.4014
|
|
IC CZ CD1 CE1 CP 1.4052 120.16 0.10 119.97 1.4007
|
|
IC CD1 CE1 CP CE2 1.4019 119.97 1.03 120.10 1.4008
|
|
IC CE1 CP CE2 CD2 1.4007 120.10 -0.88 119.97 1.4014
|
|
IC CE1 CZ *CD1 HD1 1.4019 120.16 -179.61 120.14 1.0798
|
|
IC CE2 CZ *CD2 HD2 1.4014 120.19 179.65 119.92 1.0808
|
|
IC CP CD1 *CE1 HE1 1.4007 119.97 -179.69 120.14 1.0811
|
|
IC CP CD2 *CE2 HE2 1.4008 119.97 179.52 120.22 1.0812
|
|
IC CE1 CE2 *CP HP 1.4007 120.10 -179.21 119.80 1.0818
|
|
IC OG CG NT CGT 1.2255 122.02 -7.42 126.12 1.4473
|
|
IC CG NT CGT CG1 1.3372 126.12 -120.45 106.50 1.5345
|
|
IC CG1 NT *CGT HGT1 1.5345 106.50 -118.61 109.21 1.1138
|
|
IC CG1 NT *CGT HGT2 1.5345 106.50 121.47 112.52 1.1152
|
|
IC NT CGT CG1 HG1 1.4473 106.50 -49.08 105.00 1.1195
|
|
IC HG1 CGT *CG1 CG2 1.1195 105.00 117.96 109.91 1.5332
|
|
IC HG1 CGT *CG1 CG6 1.1195 105.00 -116.91 117.24 1.5386
|
|
IC CGT CG1 CG2 NG3 1.5345 109.91 -165.05 107.18 1.5040
|
|
IC NG3 CG1 *CG2 HG21 1.5040 107.18 115.15 114.00 1.1022
|
|
IC NG3 CG1 *CG2 HG22 1.5040 107.18 -117.58 113.73 1.0992
|
|
IC CG1 CG2 NG3 CG4 1.5332 107.18 -58.17 114.03 1.5040
|
|
IC CG4 CG2 *NG3 HG31 1.5040 114.03 121.47 103.04 1.0297
|
|
IC CG4 CG2 *NG3 HG32 1.5040 114.03 -128.31 110.60 1.0023
|
|
IC CG2 NG3 CG4 CG5 1.5040 114.03 49.95 112.77 1.5402
|
|
IC CG5 NG3 *CG4 HG41 1.5402 112.77 123.21 105.30 1.1028
|
|
IC CG5 NG3 *CG4 HG42 1.5402 112.77 -121.26 104.50 1.1039
|
|
IC NG3 CG4 CG5 CG6 1.5040 112.77 -47.23 111.99 1.5433
|
|
IC CG6 CG4 *CG5 HG51 1.5433 111.99 119.26 108.44 1.1152
|
|
IC CG6 CG4 *CG5 HG52 1.5433 111.99 -123.11 110.16 1.1110
|
|
IC CG5 CG1 *CG6 HG61 1.5433 108.29 -119.60 109.57 1.1132
|
|
IC CG5 CG1 *CG6 HG62 1.5433 108.29 121.59 110.16 1.1111
|
|
|
|
PRES 3MPR 1.00 ! C7H14N2O (01OH06(R)D), cacha
|
|
! This compound has 3-methylamine piperidine at gamma position (R-isomer)
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51
|
|
ATOM NT NG2S1 -0.47
|
|
ATOM HT1 HGP1 0.47 ! HG31 HG32
|
|
GROUP ! \ /
|
|
ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1)
|
|
ATOM HGT1 HGA2 0.09 ! || / \
|
|
ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4
|
|
GROUP ! / HT1 \ /
|
|
ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5
|
|
ATOM HG1 HGA1 0.09 ! \
|
|
GROUP ! O24 CC2
|
|
ATOM CG2 CG324 0.20 ! || /
|
|
ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1
|
|
ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \
|
|
ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2
|
|
ATOM HG31 HGP2 0.32 ! / \ | / ||
|
|
ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1
|
|
ATOM CG4 CG324 0.20 ! Me19 | | |
|
|
ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM HG42 HGA2 0.09 ! / \|/ \ / \ /
|
|
GROUP ! C2 C10 C8 C15
|
|
ATOM CG5 CG321 -0.18 ! | | |
|
|
ATOM HG51 HGA2 0.09 ! C3 C5 C7
|
|
ATOM HG52 HGA2 0.09 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM CG6 CG321 -0.18
|
|
ATOM HG61 HGA2 0.09 ! 3MPR (01OH06(R)D)
|
|
ATOM HG62 HGA2 0.09
|
|
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 NG3
|
|
BOND NG3 HG31 NG3 HG32 NG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
|
|
IC OG CG NT CGT 1.2255 122.02 -7.42 126.12 1.4473
|
|
IC CG NT CGT CG1 1.3372 126.12 -120.45 106.50 1.5345
|
|
IC CG1 NT *CGT HGT1 1.5345 106.50 -118.61 109.21 1.1138
|
|
IC CG1 NT *CGT HGT2 1.5345 106.50 121.47 112.52 1.1152
|
|
IC NT CGT CG1 HG1 1.4473 106.50 -49.08 105.00 1.1195
|
|
IC HG1 CGT *CG1 CG2 1.1195 105.00 117.96 109.91 1.5332
|
|
IC HG1 CGT *CG1 CG6 1.1195 105.00 -116.91 117.24 1.5386
|
|
IC CGT CG1 CG2 NG3 1.5345 109.91 -165.05 107.18 1.5040
|
|
IC NG3 CG1 *CG2 HG21 1.5040 107.18 115.15 114.00 1.1022
|
|
IC NG3 CG1 *CG2 HG22 1.5040 107.18 -117.58 113.73 1.0992
|
|
IC CG1 CG2 NG3 CG4 1.5332 107.18 -58.17 114.03 1.5040
|
|
IC CG4 CG2 *NG3 HG31 1.5040 114.03 121.47 103.04 1.0297
|
|
IC CG4 CG2 *NG3 HG32 1.5040 114.03 -128.31 110.60 1.0023
|
|
IC CG2 NG3 CG4 CG5 1.5040 114.03 49.95 112.77 1.5402
|
|
IC CG5 NG3 *CG4 HG41 1.5402 112.77 123.21 105.30 1.1028
|
|
IC CG5 NG3 *CG4 HG42 1.5402 112.77 -121.26 104.50 1.1039
|
|
IC NG3 CG4 CG5 CG6 1.5040 112.77 -47.23 111.99 1.5433
|
|
IC CG6 CG4 *CG5 HG51 1.5433 111.99 119.26 108.44 1.1152
|
|
IC CG6 CG4 *CG5 HG52 1.5433 111.99 -123.11 110.16 1.1110
|
|
IC CG5 CG1 *CG6 HG61 1.5433 108.29 -119.60 109.57 1.1132
|
|
IC CG5 CG1 *CG6 HG62 1.5433 108.29 121.59 110.16 1.1111
|
|
|
|
PRES 2MSB 1.00 ! C16H22N2O3 (010207(S)D), cacha
|
|
! This compound has 2-methylamine piperidine at gamma position (S-isomer)
|
|
! and benzyl at alpha position
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51 ! HG21 HG22
|
|
ATOM OG OG2D1 -0.51 ! \ /
|
|
ATOM NT NG2S1 -0.47 ! OG (+1)NG2--CG3
|
|
ATOM HT1 HGP1 0.47 ! || / \
|
|
GROUP ! CG---NT--CGT--CG1 CG4
|
|
ATOM CGT CG321 -0.18 ! / HT1 \ /
|
|
ATOM HGT1 HGA2 0.09 ! CC3 CG6--CG5
|
|
ATOM HGT2 HGA2 0.09 ! \
|
|
GROUP ! O24 CC2
|
|
ATOM CG1 CG314 0.29 ! || /
|
|
ATOM HG1 HGA1 0.09 ! H Me21 C22 C24 CC1 CD1--CE1
|
|
ATOM NG2 NG3P2 -0.40 ! | \ / \ / \ / \ // \\
|
|
ATOM HG21 HGP2 0.32 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP
|
|
ATOM HG22 HGP2 0.32 ! / \ | / || \ __ /
|
|
ATOM CG3 CG324 0.20 ! C11 C13---C17 OA1 CD2--CE2
|
|
ATOM HG31 HGA2 0.09 ! Me19 | | |
|
|
ATOM HG32 HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CG4 CG321 -0.18 ! C2 C10 C8 C15
|
|
ATOM HG41 HGA2 0.09 ! | | |
|
|
ATOM HG42 HGA2 0.09 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CG5 CG321 -0.18 ! HO C4 C6 OH
|
|
ATOM HG51 HGA2 0.09
|
|
ATOM HG52 HGA2 0.09 ! 2MSB (010207(S)D)
|
|
GROUP
|
|
ATOM CG6 CG321 -0.18
|
|
ATOM HG61 HGA2 0.09
|
|
ATOM HG62 HGA2 0.09
|
|
GROUP
|
|
ATOM CC1 CG311 -0.01
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.63
|
|
ATOM OA1 OG2D1 -0.51
|
|
ATOM OA2 OG302 -0.33
|
|
ATOM CB CG321 -0.05
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CZ CG2R61 0.00
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 NG2
|
|
BOND NG2 HG21 NG2 HG22 NG2 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
BOND OA2 CB CB HB1 CB HB2 CB CZ
|
|
BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP
|
|
BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
|
|
IC CC1 CA OA2 CB 1.5236 109.54 -177.42 116.65 1.4465
|
|
IC CA OA2 CB HB1 1.3366 116.65 -64.52 110.23 1.1158
|
|
IC CA OA2 CB CZ 1.3366 116.65 176.07 113.61 1.5060
|
|
IC CA OA2 CB HB2 1.3366 116.65 54.51 110.79 1.1153
|
|
IC OA2 CB CZ CD2 1.4465 113.61 -112.74 121.20 1.4061
|
|
IC OA2 CB CZ CD1 1.4465 113.61 66.81 119.31 1.4047
|
|
IC CD1 CD2 *CZ CB 1.4047 119.49 179.56 121.20 1.5060
|
|
IC CD2 CZ CB HB1 1.4061 121.20 125.73 106.48 1.1158
|
|
IC CD2 CZ CB HB2 1.4061 121.20 10.45 107.83 1.1153
|
|
IC CB CZ CD1 CE1 1.5060 119.31 179.64 120.28 1.4014
|
|
IC CB CZ CD2 CE2 1.5060 121.20 -179.62 120.19 1.4018
|
|
IC CZ CD1 CE1 CP 1.4047 120.28 0.05 119.95 1.4006
|
|
IC CD1 CE1 CP CE2 1.4014 119.95 0.67 120.10 1.4005
|
|
IC CE1 CP CE2 CD2 1.4006 120.10 -0.64 119.99 1.4018
|
|
IC CE1 CZ *CD1 HD1 1.4014 120.28 -179.54 119.86 1.0801
|
|
IC CE2 CZ *CD2 HD2 1.4018 120.19 179.49 120.24 1.0792
|
|
IC CP CD1 *CE1 HE1 1.4006 119.95 -179.62 120.12 1.0810
|
|
IC CP CD2 *CE2 HE2 1.4005 119.99 179.44 120.33 1.0815
|
|
IC CE1 CE2 *CP HP 1.4006 120.10 -179.39 119.77 1.0816
|
|
IC OG CG NT CGT 1.2228 120.84 -7.65 123.20 1.4570
|
|
IC CG NT CGT CG1 1.3449 123.20 96.54 115.15 1.5486
|
|
IC CG1 NT *CGT HGT1 1.5486 115.15 -123.43 109.82 1.1176
|
|
IC CG1 NT *CGT HGT2 1.5486 115.15 121.48 107.78 1.1146
|
|
IC NT CGT CG1 HG1 1.4570 115.15 68.02 110.07 1.1142
|
|
IC HG1 CGT *CG1 NG2 1.1142 110.07 114.89 108.81 1.5039
|
|
IC HG1 CGT *CG1 CG6 1.1142 110.07 -124.38 114.33 1.5405
|
|
IC CGT CG1 NG2 CG3 1.5486 108.81 179.78 115.31 1.5090
|
|
IC CG3 CG1 *NG2 HG21 1.5090 115.31 125.72 109.31 1.0053
|
|
IC CG3 CG1 *NG2 HG22 1.5090 115.31 -120.05 106.24 1.0090
|
|
IC CG1 NG2 CG3 CG4 1.5039 115.31 -57.58 110.01 1.5313
|
|
IC CG4 NG2 *CG3 HG31 1.5313 110.01 121.64 105.32 1.1035
|
|
IC CG4 NG2 *CG3 HG32 1.5313 110.01 -122.17 105.62 1.1031
|
|
IC NG2 CG3 CG4 CG5 1.5090 110.01 55.45 110.22 1.5360
|
|
IC CG5 CG3 *CG4 HG41 1.5360 110.22 121.05 109.87 1.1134
|
|
IC CG5 CG3 *CG4 HG42 1.5360 110.22 -120.70 110.12 1.1138
|
|
IC CG3 CG4 CG5 CG6 1.5313 110.22 -55.61 110.75 1.5369
|
|
IC CG6 CG4 *CG5 HG51 1.5369 110.75 121.23 109.73 1.1140
|
|
IC CG6 CG4 *CG5 HG52 1.5369 110.75 -121.10 109.70 1.1150
|
|
IC CG5 CG1 *CG6 HG61 1.5369 112.98 -121.21 109.26 1.1128
|
|
IC CG5 CG1 *CG6 HG62 1.5369 112.98 122.27 109.31 1.1139
|
|
|
|
|
|
PRES 2MPS 1.00 ! C7H14N2O (01OH07(S)D), cacha
|
|
! This compound has 3-methylamine piperidine at gamma position (S-isomer)
|
|
! core residue Bile Acid Basic moiety 1 (BAB1)
|
|
DELETE ATOM HT2
|
|
GROUP
|
|
ATOM CG CG2O1 0.51
|
|
ATOM OG OG2D1 -0.51
|
|
ATOM NT NG2S1 -0.47 ! HG31 HG32
|
|
ATOM HT1 HGP1 0.47 ! \ /
|
|
GROUP ! OG (+1) NG2--CG3
|
|
ATOM CGT CG321 -0.18 ! || / \
|
|
ATOM HGT1 HGA2 0.09 ! CG---NT--CGT--CG1 CG4
|
|
ATOM HGT2 HGA2 0.09 ! / HT1 \ /
|
|
GROUP ! CC3 CG6--CG5
|
|
ATOM CG1 CG314 0.29 ! \
|
|
ATOM HG1 HGA1 0.09 ! O24 CC2
|
|
ATOM NG2 NG3P2 -0.40 ! || /
|
|
ATOM HG21 HGP2 0.32 ! H Me21 C22 C24 CC1
|
|
ATOM HG22 HGP2 0.32 ! | \ / \ / \ / \
|
|
ATOM CG3 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2
|
|
ATOM HG31 HGA2 0.09 ! / \ | / ||
|
|
ATOM HG32 HGA2 0.09 ! C11 C13---C17 OA1
|
|
GROUP ! Me19 | | |
|
|
ATOM CG4 CG321 -0.18 ! C1 | C9 C14 C16
|
|
ATOM HG41 HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM HG42 HGA2 0.09 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM CG5 CG321 -0.18 ! C3 C5 C7
|
|
ATOM HG51 HGA2 0.09 ! / \ / \ / \
|
|
ATOM HG52 HGA2 0.09 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM CG6 CG321 -0.18 ! 2MPS (01OH07(S)D)
|
|
ATOM HG61 HGA2 0.09
|
|
ATOM HG62 HGA2 0.09
|
|
|
|
BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1
|
|
BOND CG1 HG1 CG1 NG2
|
|
BOND NG2 HG21 NG2 HG22 NG2 CG3
|
|
BOND CG3 HG31 CG3 HG32 CG3 CG4
|
|
BOND CG4 HG41 CG4 HG42 CG4 CG5
|
|
BOND CG5 HG51 CG5 HG52 CG5 CG6
|
|
BOND CG6 HG61 CG6 HG62 CG6 CG1
|
|
|
|
IC OG CG NT CGT 1.2255 120.76 -0.11 124.20 1.4535
|
|
IC CG NT CGT CG1 1.3396 124.20 89.00 113.92 1.5472
|
|
IC CG1 NT *CGT HGT1 1.5472 113.92 -122.19 110.38 1.1160
|
|
IC CG1 NT *CGT HGT2 1.5472 113.92 121.49 108.57 1.1134
|
|
IC NT CGT CG1 HG1 1.4535 113.92 -58.25 109.55 1.1156
|
|
IC HG1 CGT *CG1 NG2 1.1156 109.55 114.51 110.44 1.4973
|
|
IC HG1 CGT *CG1 CG6 1.1156 109.55 -123.47 112.81 1.5409
|
|
IC CGT CG1 NG2 CG3 1.5472 110.44 175.74 117.06 1.5009
|
|
IC CG3 CG1 *NG2 HG21 1.5009 117.06 121.42 108.94 1.0280
|
|
IC CG3 CG1 *NG2 HG22 1.5009 117.06 -127.82 109.50 1.0039
|
|
IC CG1 NG2 CG3 CG4 1.4973 117.06 -54.19 110.53 1.5314
|
|
IC CG4 NG2 *CG3 HG31 1.5314 110.53 121.79 104.60 1.1041
|
|
IC CG4 NG2 *CG3 HG32 1.5314 110.53 -123.22 105.06 1.1033
|
|
IC NG2 CG3 CG4 CG5 1.5009 110.53 54.50 110.14 1.5371
|
|
IC CG5 CG3 *CG4 HG41 1.5371 110.14 121.18 109.65 1.1124
|
|
IC CG5 CG3 *CG4 HG42 1.5371 110.14 -120.57 109.68 1.1132
|
|
IC CG3 CG4 CG5 CG6 1.5314 110.14 -56.74 110.53 1.5373
|
|
IC CG6 CG4 *CG5 HG51 1.5373 110.53 120.76 109.61 1.1141
|
|
IC CG6 CG4 *CG5 HG52 1.5373 110.53 -121.25 109.83 1.1138
|
|
IC CG5 CG1 *CG6 HG61 1.5373 112.98 -121.67 108.73 1.1128
|
|
IC CG5 CG1 *CG6 HG62 1.5373 112.98 121.47 109.00 1.1129
|
|
|
|
PRES 3A2MPD 0.00 ! C8H9N2O Gamma-3-Amino-2-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! OA1
|
|
ATOM HC3A HGA2 0.09 ! |
|
|
ATOM HC3B HGA2 0.09 ! O24 CA--OA2 Me(CM)
|
|
GROUP ! || | |
|
|
ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ
|
|
ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP
|
|
ATOM NG NG2S1 -0.47 ! / \ | / || \ __ /
|
|
ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CZ CG2R61 0.14 ! Me19 | | |
|
|
GROUP ! C1 | C9 C14 C16
|
|
ATOM CD2 CG2R61 0.300 ! / \|/ \ / \ /
|
|
ATOM CM CG331 -0.270 ! C2 C10 C8 C15
|
|
ATOM HM1 HGA3 0.090 ! | | |
|
|
ATOM HM2 HGA3 0.090 ! C3 C5 C7
|
|
ATOM HM3 HGA3 0.090 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM NZ NG2R60 -0.600
|
|
GROUP ! 3A2MPD
|
|
ATOM CP CG2R61 0.180
|
|
ATOM HP HGR62 0.120
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR62 0.115
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD2 CD2 CM CM HM1 CM HM2 CM HM3
|
|
BOND CD2 NZ NZ CP CP HP
|
|
BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5543 115.92 -36.64 118.00 1.3402
|
|
IC CG CZ *NG HG 1.3402 127.24 -172.12 113.52 1.0153
|
|
IC NG CC3 *CG OG 1.3402 118.00 -178.84 119.23 1.2279
|
|
IC CC3 CG NG CZ 1.5047 118.00 -177.11 127.24 1.4173
|
|
IC CG NG CZ CD2 1.3402 127.24 -53.74 126.63 1.4232
|
|
IC NG CZ CD2 NZ 1.4173 126.63 -179.11 121.18 1.3371
|
|
IC CZ CD2 NZ CP 1.4232 121.18 1.08 120.70 1.3284
|
|
IC CD2 NZ CP CE1 1.3371 120.70 0.72 122.63 1.3997
|
|
IC NZ CP CE1 CD1 1.3284 122.63 -1.05 117.83 1.4014
|
|
IC CZ NZ *CD2 CM 1.4232 121.18 -177.19 115.74 1.4939
|
|
IC CZ CD2 CM HM1 1.4232 123.02 84.73 108.13 1.1092
|
|
IC HM1 CD2 *CM HM2 1.1092 108.13 119.79 109.25 1.1096
|
|
IC HM1 CD2 *CM HM3 1.1092 108.13 -120.01 109.21 1.1094
|
|
IC CZ CE1 *CD1 HD1 1.4045 119.82 179.62 121.08 1.0815
|
|
IC NZ CE1 *CP HP 1.3284 122.63 -178.98 122.17 1.0800
|
|
IC CP CD1 *CE1 HE1 1.3997 117.83 179.97 121.02 1.0771
|
|
|
|
|
|
PRES 3A2MPP 0.00 ! C17H17N2O3 Gamma-3-Amino-2-methyl Pyridine GA CDCA Amide (alpha protected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
! CJ1--CK1
|
|
DELETE ATOM OG1 ! // \\
|
|
DELETE ATOM OG2 ! CY CQ
|
|
GROUP ! / \ __ /
|
|
ATOM CC3 CG321 -0.18 ! OA2--CB CJ2--CK2
|
|
ATOM HC3A HGA2 0.09 ! |
|
|
ATOM HC3B HGA2 0.09 ! O24 CA--OA1 Me(CM)
|
|
GROUP ! || | |
|
|
ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ
|
|
ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP
|
|
ATOM NG NG2S1 -0.47 ! / \ | / || \ __ /
|
|
ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CZ CG2R61 0.14 ! Me19 | | |
|
|
GROUP ! C1 | C9 C14 C16
|
|
ATOM CD2 CG2R61 0.300 ! / \|/ \ / \ /
|
|
ATOM CM CG331 -0.270 ! C2 C10 C8 C15
|
|
ATOM HM1 HGA3 0.090 ! | | |
|
|
ATOM HM2 HGA3 0.090 ! C3 C5 C7
|
|
ATOM HM3 HGA3 0.090 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM NZ NG2R60 -0.600
|
|
GROUP ! 3A2MPP
|
|
ATOM CP CG2R61 0.180
|
|
ATOM HP HGR62 0.120
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR62 0.115
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
GROUP
|
|
ATOM CC1 CG311 -0.01
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.63
|
|
ATOM OA1 OG2D1 -0.51
|
|
ATOM OA2 OG302 -0.33
|
|
ATOM CB CG321 -0.05
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.00
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD2 CD2 CM CM HM1 CM HM2 CM HM3
|
|
BOND CD2 NZ NZ CP CP HP
|
|
BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC1 CA OA2 CB 1.5221 108.68 -175.12 115.77 1.4469
|
|
IC HC1 CC1 CA OA2 1.1139 106.96 -144.03 108.68 1.3393
|
|
IC HB1 CB OA2 CA 1.1164 110.99 52.62 115.77 1.3393
|
|
IC HB2 CB OA2 CA 1.1155 110.08 -66.34 115.77 1.3393
|
|
IC CY CB OA2 CA 1.5032 113.31 171.98 115.77 1.3393
|
|
IC CJ2 CY CB OA2 1.4045 119.10 -63.26 113.31 1.4469
|
|
IC CJ1 CY CB OA2 1.4049 121.26 115.57 113.31 1.4469
|
|
IC CJ1 CJ2 *CY CB 1.4049 119.63 178.85 119.10 1.5032
|
|
IC CJ2 CY CB HB1 1.4045 119.10 58.82 106.19 1.1164
|
|
IC CJ2 CY CB HB2 1.4045 119.10 174.18 108.48 1.1155
|
|
IC CB CY CJ1 CK1 1.5032 121.26 -179.06 120.12 1.4017
|
|
IC CB CY CJ2 CK2 1.5032 119.10 179.04 120.23 1.4010
|
|
IC CY CJ1 CK1 CQ 1.4049 120.12 0.13 120.01 1.4014
|
|
IC CJ1 CK1 CQ CK2 1.4017 120.01 0.02 120.07 1.4012
|
|
IC CK1 CQ CK2 CJ2 1.4014 120.07 -0.07 119.94 1.4010
|
|
IC CK1 CY *CJ1 HJ1 1.4017 120.12 179.89 120.04 1.0798
|
|
IC CK2 CY *CJ2 HJ2 1.4010 120.23 -179.86 119.77 1.0802
|
|
IC CQ CJ1 *CK1 HK1 1.4014 120.01 -179.98 120.02 1.0806
|
|
IC CQ CJ2 *CK2 HK2 1.4012 119.94 179.88 120.03 1.0807
|
|
IC CK1 CK2 *CQ HQ 1.4014 120.07 179.94 119.96 1.0807
|
|
IC CC2 CC3 CG NG 1.5542 114.91 -16.91 117.82 1.3394
|
|
IC CG CZ *NG HG 1.3394 123.27 -179.51 116.62 0.9904
|
|
IC NG CC3 *CG OG 1.3394 117.82 179.62 119.61 1.2236
|
|
IC CC3 CG NG CZ 1.4992 117.82 177.13 123.27 1.4197
|
|
IC CG NG CZ CD2 1.3394 123.27 -69.73 124.04 1.4247
|
|
IC NG CZ CD2 NZ 1.4197 124.04 -176.97 120.97 1.3327
|
|
IC CZ CD2 NZ CP 1.4247 120.97 0.50 121.13 1.3277
|
|
IC CD2 NZ CP CE1 1.3327 121.13 1.14 122.26 1.4005
|
|
IC NZ CP CE1 CD1 1.3277 122.26 -0.91 118.06 1.4035
|
|
IC CZ NZ *CD2 CM 1.4247 120.97 -178.59 116.57 1.4945
|
|
IC CZ CD2 CM HM1 1.4247 122.45 71.53 108.26 1.1096
|
|
IC HM1 CD2 *CM HM2 1.1096 108.26 119.36 109.30 1.1107
|
|
IC HM1 CD2 *CM HM3 1.1096 108.26 -120.51 109.27 1.1089
|
|
IC CZ CE1 *CD1 HD1 1.4037 119.50 -179.00 120.49 1.0791
|
|
IC NZ CE1 *CP HP 1.3277 122.26 -179.11 122.38 1.0810
|
|
IC CP CD1 *CE1 HE1 1.4005 118.06 179.76 121.28 1.0781
|
|
|
|
|
|
PRES 3A4MPD 0.00 ! C8H9N2O Gamma-3-Amino-4-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP ! OA1
|
|
ATOM CC3 CG321 -0.18 ! |
|
|
ATOM HC3A HGA2 0.09 ! O24 CA--OA2
|
|
ATOM HC3B HGA2 0.09 ! || |
|
|
GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ
|
|
ATOM CG CG2O1 0.52 ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM OG OG2D1 -0.52 ! C12 Me18 C20 C23 NH CC2 CG CZ CP
|
|
GROUP ! / \ | / || \ __ /
|
|
ATOM NG NG2S1 -0.47 ! C11 C13---C17 OG CD1--CE1
|
|
ATOM HG HGP1 0.33 ! Me19 | | | |
|
|
ATOM CZ CG2R61 0.14 ! C1 | C9 C14 C16 Me(CM)
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CD2 CG2R61 0.180 ! C2 C10 C8 C15
|
|
ATOM HD2 HGR62 0.120 ! | | |
|
|
GROUP ! C3 C5 C7
|
|
ATOM NZ NG2R60 -0.600 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM CP CG2R61 0.180
|
|
ATOM HP HGR62 0.120 ! 3A4MPD
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR62 0.115
|
|
GROUP
|
|
ATOM CD1 CG2R61 0.000
|
|
ATOM CM CG331 -0.270
|
|
ATOM HM1 HGA3 0.090
|
|
ATOM HM2 HGA3 0.090
|
|
ATOM HM3 HGA3 0.090
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD2 CD2 HD2
|
|
BOND CD2 NZ NZ CP CP HP
|
|
BOND CP CE1 CE1 HE1 CE1 CD1 CD1 CM
|
|
BOND CM HM1 CM HM2 CM HM3 CD1 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5525 114.66 -48.60 118.08 1.3462
|
|
IC CG CZ *NG HG 1.3462 126.54 -178.10 115.39 1.0162
|
|
IC NG CC3 *CG OG 1.3462 118.08 -179.48 119.23 1.2283
|
|
IC CC3 CG NG CZ 1.5020 118.08 -178.29 126.54 1.4265
|
|
IC CG NG CZ CD2 1.3462 126.54 26.39 123.95 1.4120
|
|
IC NG CZ CD2 NZ 1.4265 123.95 -179.67 124.64 1.3366
|
|
IC CZ CD2 NZ CP 1.4120 124.64 1.51 118.03 1.3276
|
|
IC CD2 NZ CP CE1 1.3366 118.03 0.27 123.29 1.3997
|
|
IC NZ CP CE1 CD1 1.3276 123.29 -0.52 118.73 1.4069
|
|
IC CZ NZ *CD2 HD2 1.4120 124.64 178.81 114.94 1.0798
|
|
IC NZ CE1 *CP HP 1.3276 123.29 -179.59 121.83 1.0808
|
|
IC CP CD1 *CE1 HE1 1.3997 118.73 -179.92 120.40 1.0767
|
|
IC CZ NZ *CD1 CM 1.4166 60.12 161.97 177.14 1.5012
|
|
IC CZ CD1 CM HM1 1.4166 122.60 -76.39 108.52 1.1122
|
|
IC HM1 CD1 *CM HM2 1.1122 108.52 118.88 109.64 1.1117
|
|
IC HM1 CD1 *CM HM3 1.1122 108.52 -120.43 110.64 1.1100
|
|
|
|
|
|
PRES 3A5MPD 0.00 ! C8H9N2O Gamma-3-Amino-5-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! OA1
|
|
ATOM HC3A HGA2 0.09 ! |
|
|
ATOM HC3B HGA2 0.09 ! O24 CA--OA2
|
|
GROUP ! || |
|
|
ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ
|
|
ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP
|
|
ATOM NG NG2S1 -0.47 ! / \ | / || \ __ /
|
|
ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CZ CG2R61 0.14 ! Me19 | | | |
|
|
GROUP ! C1 | C9 C14 C16 Me(CM)
|
|
ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ /
|
|
ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM NZ NG2R60 -0.600 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CP CG2R61 0.180 ! HO C4 C6 OH
|
|
ATOM HP HGR62 0.120
|
|
GROUP ! 3A5MPD
|
|
ATOM CE1 CG2R61 0.000
|
|
ATOM CM CG331 -0.270
|
|
ATOM HM1 HGA3 0.090
|
|
ATOM HM2 HGA3 0.090
|
|
ATOM HM3 HGA3 0.090
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP
|
|
BOND CP CE1 CE1 CM CM HM1 CM HM2 CM HM3
|
|
BOND CE1 CD1 CD1 HD1 CD1 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5534 114.93 -46.79 117.53 1.3423
|
|
IC CG CZ *NG HG 1.3423 128.66 -179.60 113.69 1.0157
|
|
IC NG CC3 *CG OG 1.3423 117.53 -179.09 119.44 1.2280
|
|
IC CC3 CG NG CZ 1.5029 117.53 -179.23 128.66 1.4204
|
|
IC CG NG CZ CD2 1.3423 128.66 -3.33 126.46 1.4112
|
|
IC NG CZ CD2 NZ 1.4204 126.46 -179.70 123.49 1.3393
|
|
IC CZ CD2 NZ CP 1.4112 123.49 -0.17 118.65 1.3332
|
|
IC CD2 NZ CP CE1 1.3393 118.65 -0.04 123.55 1.4122
|
|
IC NZ CP CE1 CD1 1.3332 123.55 0.33 116.91 1.4049
|
|
IC CZ NZ *CD2 HD2 1.4112 123.49 -179.82 117.24 1.0814
|
|
IC CZ CE1 *CD1 HD1 1.4037 120.52 -179.76 120.10 1.0806
|
|
IC NZ CE1 *CP HP 1.3332 123.55 179.99 119.15 1.0821
|
|
IC CP CD1 *CE1 CM 1.4122 116.91 -179.23 120.70 1.5005
|
|
IC CD1 CE1 CM HM1 1.4049 120.70 82.83 108.60 1.1108
|
|
IC HM1 CE1 *CM HM2 1.1108 108.60 120.58 109.86 1.1106
|
|
IC HM1 CE1 *CM HM3 1.1108 108.60 -119.40 109.06 1.1121
|
|
|
|
|
|
PRES 3A6MPD 0.00 ! C8H9N2O Gamma-3-Amino-6-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! OA1
|
|
ATOM HC3A HGA2 0.09 ! |
|
|
ATOM HC3B HGA2 0.09 ! O24 CA--OA2
|
|
GROUP ! || |
|
|
ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ
|
|
ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP--Me(CM)
|
|
ATOM NG NG2S1 -0.47 ! / \ | / || \ __ /
|
|
ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CZ CG2R61 0.14 ! Me19 | | |
|
|
GROUP ! C1 | C9 C14 C16
|
|
ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ /
|
|
ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM NZ NG2R60 -0.600 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CP CG2R61 0.300 ! HO C4 C6 OH
|
|
ATOM CM CG331 -0.270
|
|
ATOM HM1 HGA3 0.090 ! 3A6MPD
|
|
ATOM HM2 HGA3 0.090
|
|
ATOM HM3 HGA3 0.090
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR62 0.115
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD2 CD2 HD2
|
|
BOND CD2 NZ NZ CP CP CM CM HM1 CM HM2 CM HM3
|
|
BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5536 114.92 -47.92 117.56 1.3422
|
|
IC CG CZ *NG HG 1.3422 128.44 -179.56 113.65 1.0157
|
|
IC NG CC3 *CG OG 1.3422 117.56 -179.06 119.47 1.2281
|
|
IC CC3 CG NG CZ 1.5031 117.56 -179.10 128.44 1.4197
|
|
IC CG NG CZ CD2 1.3422 128.44 -3.17 126.56 1.4088
|
|
IC NG CZ CD2 NZ 1.4197 126.56 179.85 123.64 1.3373
|
|
IC CZ CD2 NZ CP 1.4088 123.64 -0.45 119.84 1.3272
|
|
IC CD2 NZ CP CE1 1.3373 119.84 0.10 121.50 1.4077
|
|
IC NZ CP CE1 CD1 1.3272 121.50 0.08 118.83 1.4038
|
|
IC CZ NZ *CD2 HD2 1.4088 123.64 -179.72 115.15 1.0789
|
|
IC CZ CE1 *CD1 HD1 1.4042 119.69 -179.90 120.71 1.0810
|
|
IC CP CD1 *CE1 HE1 1.4077 118.83 179.98 120.81 1.0765
|
|
IC NZ CE1 *CP CM 1.3272 121.50 179.95 121.15 1.4853
|
|
IC CE1 CP CM HM1 1.4077 121.15 120.74 108.01 1.1094
|
|
IC HM1 CD2 *CM HM2 1.1094 97.28 111.25 97.26 1.1094
|
|
IC HM1 CD2 *CM HM3 1.1094 97.28 -124.39 129.99 1.1093
|
|
|
|
|
|
PRES 4A2MPD 0.00 ! C8H9N2O Gamma-4-Amino-2-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18 ! OA1
|
|
ATOM HC3A HGA2 0.09 ! |
|
|
ATOM HC3B HGA2 0.09 ! O24 CA--OA2
|
|
GROUP ! || |
|
|
ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---CE2
|
|
ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ NZ
|
|
ATOM NG NG2S1 -0.47 ! / \ | / || \ __ /
|
|
ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CZ CG2R61 0.14 ! Me19 | | | |
|
|
GROUP ! C1 | C9 C14 C16 Me(CM)
|
|
ATOM CD2 CG2R61 -0.115 ! / \|/ \ / \ /
|
|
ATOM HD2 HGR61 0.115 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM CE2 CG2R61 0.180 ! C3 C5 C7
|
|
ATOM HE2 HGR62 0.120 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM NZ NG2R60 -0.600
|
|
GROUP ! 4A2MPD
|
|
ATOM CE1 CG2R61 0.300
|
|
ATOM CM CG331 -0.270
|
|
ATOM HM1 HGA3 0.090
|
|
ATOM HM2 HGA3 0.090
|
|
ATOM HM3 HGA3 0.090
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD2 CD2 HD2 CD2 CE2 CE2 HE2 CE2 NZ
|
|
BOND NZ CE1 CE1 CM CM HM1 CM HM2 CM HM3
|
|
BOND CE1 CD1 CD1 HD1 CD1 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5535 114.99 -47.53 117.29 1.3441
|
|
IC CG CZ *NG HG 1.3441 129.75 -179.09 112.92 1.0149
|
|
IC NG CC3 *CG OG 1.3441 117.29 -178.78 119.12 1.2283
|
|
IC CC3 CG NG CZ 1.5032 117.29 -179.46 129.75 1.4176
|
|
IC CG NG CZ CD2 1.3441 129.75 -11.88 125.49 1.4013
|
|
IC NG CZ CD2 CE2 1.4176 125.49 178.88 118.08 1.3986
|
|
IC CZ CD2 CE2 NZ 1.4013 118.08 -0.21 122.51 1.3287
|
|
IC CD2 CE2 NZ CE1 1.3986 122.51 0.05 120.56 1.3285
|
|
IC CE2 NZ CE1 CD1 1.3287 120.56 -0.23 121.12 1.4025
|
|
IC CZ CE2 *CD2 HD2 1.4013 118.08 -179.53 120.08 1.0753
|
|
IC CZ CE1 *CD1 HD1 1.4024 119.20 -179.99 120.55 1.0781
|
|
IC NZ CD2 *CE2 HE2 1.3287 122.51 -179.90 122.11 1.0803
|
|
IC NZ CD1 *CE1 CM 1.3285 121.12 179.43 121.32 1.4855
|
|
IC CD1 CE1 CM HM1 1.4025 121.32 126.89 108.18 1.1092
|
|
IC HM1 CE1 *CM HM2 1.1092 108.18 119.25 108.09 1.1089
|
|
IC HM1 CE1 *CM HM3 1.1092 108.18 -120.30 109.96 1.1104
|
|
|
|
|
|
PRES 4A2MPP 0.00 ! C17H17N2O3 Gamma-4-Amino-2-methyl Pyridine GA CDCA Amide (alpha protected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2 ! CJ1--CK1
|
|
GROUP ! // \\
|
|
ATOM CC3 CG321 -0.18 ! OA1 CY CQ
|
|
ATOM HC3A HGA2 0.09 ! | / \ __ /
|
|
ATOM HC3B HGA2 0.09 ! O24 CA--OA2--CB CJ2--CK2
|
|
GROUP ! || |
|
|
ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---CE2
|
|
ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\
|
|
GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ NZ
|
|
ATOM NG NG2S1 -0.47 ! / \ | / || \ __ /
|
|
ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1
|
|
ATOM CZ CG2R61 0.14 ! Me19 | | | |
|
|
GROUP ! C1 | C9 C14 C16 Me(CM)
|
|
ATOM CD2 CG2R61 -0.115 ! / \|/ \ / \ /
|
|
ATOM HD2 HGR61 0.115 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM CE2 CG2R61 0.180 ! C3 C5 C7
|
|
ATOM HE2 HGR62 0.120 ! / \ / \ / \
|
|
GROUP ! HO C4 C6 OH
|
|
ATOM NZ NG2R60 -0.600
|
|
GROUP ! 4A2MPP
|
|
ATOM CE1 CG2R61 0.300
|
|
ATOM CM CG331 -0.270
|
|
ATOM HM1 HGA3 0.090
|
|
ATOM HM2 HGA3 0.090
|
|
ATOM HM3 HGA3 0.090
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
GROUP
|
|
ATOM CC1 CG311 -0.01
|
|
ATOM HC1 HGA1 0.09
|
|
ATOM CA CG2O2 0.63
|
|
ATOM OA1 OG2D1 -0.51
|
|
ATOM OA2 OG302 -0.33
|
|
ATOM CB CG321 -0.05
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.00
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD2 CD2 HD2 CD2 CE2 CE2 HE2 CE2 NZ
|
|
BOND NZ CE1 CE1 CM CM HM1 CM HM2 CM HM3
|
|
BOND CE1 CD1 CD1 HD1 CD1 CZ
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC1 CA OA2 CB 1.5239 109.11 -178.78 115.31 1.4471
|
|
IC HC1 CC1 CA OA2 1.1142 106.36 -134.87 109.11 1.3428
|
|
IC HB1 CB OA2 CA 1.1164 110.53 59.15 115.31 1.3428
|
|
IC HB2 CB OA2 CA 1.1163 110.59 -59.31 115.31 1.3428
|
|
IC CY CB OA2 CA 1.5039 113.58 179.93 115.31 1.3428
|
|
IC CJ2 CY CB OA2 1.4046 120.25 -90.46 113.58 1.4471
|
|
IC CJ1 CY CB OA2 1.4046 120.15 88.33 113.58 1.4471
|
|
IC CJ1 CJ2 *CY CB 1.4046 119.59 178.79 120.25 1.5039
|
|
IC CJ2 CY CB HB1 1.4046 120.25 32.06 107.40 1.1164
|
|
IC CJ2 CY CB HB2 1.4046 120.25 146.97 107.35 1.1163
|
|
IC CB CY CJ1 CK1 1.5039 120.15 -179.79 120.20 1.4015
|
|
IC CB CY CJ2 CK2 1.5039 120.25 179.88 120.19 1.4014
|
|
IC CY CJ1 CK1 CQ 1.4046 120.20 0.22 119.97 1.4011
|
|
IC CJ1 CK1 CQ CK2 1.4015 119.97 0.48 120.05 1.4013
|
|
IC CK1 CQ CK2 CJ2 1.4011 120.05 -0.38 119.98 1.4014
|
|
IC CK1 CY *CJ1 HJ1 1.4015 120.20 -179.58 119.84 1.0799
|
|
IC CK2 CY *CJ2 HJ2 1.4014 120.19 179.61 119.87 1.0801
|
|
IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.63 120.04 1.0807
|
|
IC CQ CJ2 *CK2 HK2 1.4013 119.98 179.84 119.99 1.0807
|
|
IC CK1 CK2 *CQ HQ 1.4011 120.05 -179.99 119.97 1.0807
|
|
IC CC2 CC3 CG NG 1.5519 114.50 13.96 116.90 1.3446
|
|
IC CG CZ *NG HG 1.3446 129.24 179.51 114.07 0.9892
|
|
IC NG CC3 *CG OG 1.3446 116.90 179.09 119.15 1.2233
|
|
IC CC3 CG NG CZ 1.5018 116.90 -179.29 129.24 1.4197
|
|
IC CG NG CZ CD2 1.3446 129.24 13.84 125.26 1.4018
|
|
IC NG CZ CD2 CE2 1.4197 125.26 -179.01 118.17 1.3982
|
|
IC CZ CD2 CE2 NZ 1.4018 118.17 0.19 121.97 1.3275
|
|
IC CD2 CE2 NZ CE1 1.3982 121.97 0.25 121.39 1.3249
|
|
IC CE2 NZ CE1 CD1 1.3275 121.39 -0.27 120.72 1.4039
|
|
IC CZ CE2 *CD2 HD2 1.4018 118.17 179.45 119.73 1.0761
|
|
IC CZ CE1 *CD1 HD1 1.4037 119.12 179.72 120.00 1.0760
|
|
IC NZ CD2 *CE2 HE2 1.3275 121.97 -179.97 122.47 1.0810
|
|
IC NZ CD1 *CE1 CM 1.3249 120.72 -179.86 121.70 1.4852
|
|
IC CD1 CE1 CM HM1 1.4039 121.70 120.68 108.10 1.1099
|
|
IC HM1 CE1 *CM HM2 1.1099 108.10 118.69 108.12 1.1099
|
|
IC HM1 CE1 *CM HM3 1.1099 108.10 -120.64 110.47 1.1094
|
|
|
|
PRES 3CPD 0.00 ! C9H11N2O Gamma-3-Amide Pyridine Lysine CDCA Amide (alpha deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM CG
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18
|
|
ATOM HC3A HGA2 0.09
|
|
ATOM HC3B HGA2 0.09
|
|
GROUP ! OA1
|
|
ATOM CC4 CG321 -0.18 ! |
|
|
ATOM HC4A HGA2 0.09 ! O24 CA--OA2 OC
|
|
ATOM HC4B HGA2 0.09 ! || | ||
|
|
GROUP ! OH Me21 C22 C24 CC1 CC3 CC5 CC CD2---NZ
|
|
ATOM CC5 CG321 -0.02 ! | \ / \ / \ / \ / \ / \ / \ // \\
|
|
ATOM HC5A HGA2 0.09 ! C12 Me18 C20 C23 NH CC2 CC4 NG CZ CP
|
|
ATOM HC5B HGA2 0.09 ! / \ | / \ __ /
|
|
ATOM NG NG2S1 -0.47 ! C11 C13---C17 CD1--CE1
|
|
ATOM HG HGP1 0.31 ! Me19 | | |
|
|
GROUP ! C1 | C9 C14 C16
|
|
ATOM CC CG2O1 0.52 ! / \|/ \ / \ /
|
|
ATOM OC OG2D1 -0.52 ! C2 C10 C8 C15
|
|
GROUP ! | | |
|
|
ATOM CZ CG2R61 0.00 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CD2 CG2R61 0.180 ! HO C4 C6 OH
|
|
ATOM HD2 HGR62 0.120
|
|
GROUP ! 3CPD
|
|
ATOM NZ NG2R60 -0.600
|
|
GROUP
|
|
ATOM CP CG2R61 0.180
|
|
ATOM HP HGR62 0.120
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
|
|
BOND CC3 CC4 CC4 HC4A CC4 HC4B CC4 CC5
|
|
BOND CC5 HC5A CC5 HC5B CC5 NG NG HG
|
|
BOND NG CC CC OC CC CZ
|
|
BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP
|
|
BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ
|
|
IMPR CC CZ NG OC
|
|
|
|
IC CC1 CC2 CC3 CC4 1.5507 114.34 180.00 115.13 1.5423
|
|
IC CC2 CC3 CC4 HC4A 1.5420 115.13 47.51 110.26 1.1108
|
|
IC HC4A CC3 *CC4 HC4B 1.1108 110.26 116.79 107.05 1.1139
|
|
IC CC2 CC3 CC4 CC5 1.5420 115.13 -77.09 115.20 1.5407
|
|
IC CC3 CC4 CC5 HC5A 1.5423 115.20 -159.28 108.95 1.1153
|
|
IC HC5A NG *CC5 HC5B 1.1153 110.83 -116.80 108.42 1.1148
|
|
IC CC3 CC4 CC5 NG 1.5423 115.20 76.82 113.35 1.4396
|
|
IC CC4 CC5 NG CC 1.5407 113.35 94.14 123.08 1.3465
|
|
IC CC5 CC *NG HG 1.4396 123.08 180.00 123.02 1.0168
|
|
IC CC5 NG CC CZ 1.4396 123.08 -179.48 120.02 1.4949
|
|
IC NG CZ *CC OC 1.3465 120.02 -179.84 119.11 1.2317
|
|
IC NG CC CZ CD2 1.3465 120.02 -0.44 123.04 1.4096
|
|
IC CC CZ CD2 NZ 1.4949 123.04 179.89 122.97 1.3360
|
|
IC CZ CD2 NZ CP 1.4096 122.97 -0.08 119.87 1.3266
|
|
IC CD2 NZ CP CE1 1.3360 119.87 0.09 122.66 1.4001
|
|
IC NZ CP CE1 CD1 1.3266 122.66 -0.04 117.99 1.4032
|
|
IC CZ NZ *CD2 HD2 1.4096 122.97 -179.95 114.38 1.0801
|
|
IC CZ CE1 *CD1 HD1 1.4162 119.80 -179.92 119.66 1.0810
|
|
IC NZ CE1 *CP HP 1.3266 122.66 -179.97 122.30 1.0805
|
|
IC CP CD1 *CE1 HE1 1.4001 117.99 179.95 121.24 1.0773
|
|
|
|
PRES 3A26PD 0.60 ! C4H6 Gamma-3-Amino-2,6-dimethyl Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! 1st patch Glutamic Acid CDCA Amide (GA); 2nd patch 3APD *** double patch ***
|
|
DELETE ATOM HD2
|
|
DELETE ATOM HP
|
|
ATOM CD2 CG2R61 0.300 ! CM2
|
|
ATOM CM1 CG331 -0.270 ! |
|
|
ATOM HM11 HGA3 0.090 ! NG CD2---NZ
|
|
ATOM HM12 HGA3 0.090 ! / \ // \\
|
|
ATOM HM13 HGA3 0.090 ! -----CGP CZ CP--CM2
|
|
ATOM CP CG2R61 0.300 ! || \ __ /
|
|
ATOM CM2 CG331 -0.270 ! OGP CD1--CE1
|
|
ATOM HM21 HGA3 0.090
|
|
ATOM HM22 HGA3 0.090
|
|
ATOM HM23 HGA3 0.090
|
|
BOND CD2 CM1 CM1 HM11 CM1 HM12 CM1 HM13
|
|
BOND CP CM2 CM2 HM21 CM2 HM22 CM2 HM23
|
|
IC CZ NZ *CD2 CM1 1.4232 120.79 -176.99 115.58 1.4943
|
|
IC CZ CD2 CM1 HM11 1.4232 123.56 83.84 108.07 1.1092
|
|
IC HM11 CD2 *CM1 HM12 1.1092 108.07 119.91 109.35 1.1096
|
|
IC HM11 CD2 *CM1 HM13 1.1092 108.07 -119.82 109.06 1.1094
|
|
IC NZ CE1 *CP CM2 1.3247 120.93 -179.02 120.29 1.4852
|
|
IC NZ CP CM2 HM21 1.3247 118.78 121.68 108.66 1.1090
|
|
IC HM21 CP *CM2 HM22 1.1090 108.66 120.57 108.58 1.1091
|
|
IC HM21 CP *CM2 HM23 1.1090 108.66 -119.74 108.92 1.1105
|
|
|
|
|
|
PRES 3A46PD 0.00 ! C9H11N2O Gamma-3-Amino-4,6-dimethyl Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18
|
|
ATOM HC3A HGA2 0.09 ! OA1
|
|
ATOM HC3B HGA2 0.09 ! |
|
|
GROUP ! O24 CA--OA2
|
|
ATOM CG CG2O1 0.52 ! || |
|
|
ATOM OG OG2D1 -0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ
|
|
GROUP ! | \ / \ / \ / \ / \ / \ // \\
|
|
ATOM NG NG2S1 -0.47 ! C12 Me18 C20 C23 NH CC2 CG CZ CP--CM2
|
|
ATOM HG HGP1 0.33 ! / \ | / || \ __ /
|
|
ATOM CZ CG2R61 0.14 ! C11 C13---C17 OG CD1--CE1
|
|
GROUP ! Me19 | | | |
|
|
ATOM CD2 CG2R61 0.180 ! C1 | C9 C14 C16 CM1
|
|
ATOM HD2 HGR62 0.120 ! / \|/ \ / \ /
|
|
GROUP ! C2 C10 C8 C15
|
|
ATOM NZ NG2R60 -0.600 ! | | |
|
|
GROUP ! C3 C5 C7
|
|
ATOM CP CG2R61 0.300 ! / \ / \ / \
|
|
ATOM CM2 CG331 -0.270 ! HO C4 C6 OH
|
|
ATOM HM21 HGA3 0.090
|
|
ATOM HM22 HGA3 0.090
|
|
ATOM HM23 HGA3 0.090
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR62 0.115
|
|
GROUP
|
|
ATOM CD1 CG2R61 0.000
|
|
ATOM CM1 CG331 -0.270
|
|
ATOM HM11 HGA3 0.090
|
|
ATOM HM12 HGA3 0.090
|
|
ATOM HM13 HGA3 0.090
|
|
|
|
BOND CG OG CG NG NG HG NG CZ
|
|
BOND CZ CD2 CD2 HD2
|
|
BOND CD2 NZ NZ CP CP CM2 CM2 HM21 CM2 HM22 CM2 HM23
|
|
BOND CP CE1 CE1 HE1 CE1 CD1
|
|
BOND CD1 CM1 CM1 HM11 CM1 HM12 CM1 HM13
|
|
BOND CD1 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5525 114.68 -48.50 118.09 1.3462
|
|
IC CG CZ *NG HG 1.3462 126.53 -178.06 115.39 1.0163
|
|
IC NG CC3 *CG OG 1.3462 118.09 -179.48 119.24 1.2283
|
|
IC CC3 CG NG CZ 1.5020 118.09 -178.28 126.53 1.4265
|
|
IC CG NG CZ CD2 1.3462 126.53 26.25 123.98 1.4099
|
|
IC NG CZ CD2 NZ 1.4265 123.98 -179.65 124.10 1.3349
|
|
IC CZ CD2 NZ CP 1.4099 124.10 1.50 119.63 1.3248
|
|
IC CD2 NZ CP CE1 1.3349 119.63 0.31 121.47 1.4025
|
|
IC NZ CP CE1 CD1 1.3248 121.47 -0.57 119.67 1.4057
|
|
IC CP CD1 *CE1 HE1 1.4025 119.67 -179.96 120.27 1.0763
|
|
IC CZ NZ *CD2 HD2 1.4099 124.10 178.82 115.20 1.0797
|
|
IC CZ CE1 *CD1 CM1 1.4153 118.74 -179.91 118.59 1.5010
|
|
IC CZ CD1 CM1 HM11 1.4153 122.67 42.43 109.65 1.1117
|
|
IC HM11 CD1 *CM1 HM12 1.1117 109.65 120.69 110.64 1.1101
|
|
IC HM11 CD1 *CM1 HM13 1.1117 109.65 -118.88 108.52 1.1122
|
|
IC NZ CE1 *CP CM2 1.3248 121.47 -179.55 119.98 1.4855
|
|
IC NZ CP CM2 HM21 1.3248 118.55 120.51 108.65 1.1091
|
|
IC HM21 CP *CM2 HM22 1.1091 108.65 120.62 108.66 1.1090
|
|
IC HM21 CP *CM2 HM23 1.1091 108.65 -119.67 108.93 1.1106
|
|
|
|
|
|
PRES 2A46PD 0.30 ! C4H6 Gamma-2-Amino 4,6-dimethyl Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! double patch
|
|
! 1st patch Glutamic Acid CDCA Amide (GA); 2nd patch 2APD
|
|
DELETE ATOM HE1
|
|
DELETE ATOM HE2 ! CM2
|
|
ATOM CE1 CG2R61 0.000 ! |
|
|
ATOM CM1 CG331 -0.270 ! NG NZ---CE2
|
|
ATOM HM11 HGA3 0.090 ! / \ // \\
|
|
ATOM HM12 HGA3 0.090 ! ----CG CZ CP
|
|
ATOM HM13 HGA3 0.090 ! || \ __ /
|
|
ATOM CE2 CG2R61 0.300 ! OG CD1--CE1
|
|
ATOM CM2 CG331 -0.270 ! |
|
|
ATOM HM21 HGA3 0.090 ! CM1
|
|
ATOM HM22 HGA3 0.090
|
|
ATOM HM23 HGA3 0.090
|
|
BOND CE1 CM1 CM1 HM11 CM1 HM12 CM1 HM13
|
|
BOND CE2 CM2 CM2 HM21 CM2 HM22 CM2 HM23
|
|
IC CD1 CP *CE1 CM1 1.4049 118.22 -179.92 120.32 1.4954
|
|
IC CD1 CE1 CM1 HM11 1.4049 121.46 120.27 108.89 1.1107
|
|
IC HM11 CE1 *CM1 HM12 1.1107 108.89 120.08 108.88 1.1108
|
|
IC HM11 CE1 *CM1 HM13 1.1107 108.89 -119.97 109.96 1.1118
|
|
IC CP NZ *CE2 CM2 1.4031 120.54 -179.86 117.53 1.4848
|
|
IC CP CE2 CM2 HM21 1.4031 121.92 122.41 108.06 1.1100
|
|
IC HM21 CE2 *CM2 HM22 1.1100 108.06 118.55 108.05 1.1099
|
|
IC HM21 CE2 *CM2 HM23 1.1100 108.06 -120.69 110.40 1.1091
|
|
|
|
|
|
PRES 2AEPD 0.00 ! C9H11N2O Gamma-2-Aminoethyl Pyridine GA CDCA Amide (alpha deprotected), cacha
|
|
! core residue Glutamic Acid CDCA Amide (GA)
|
|
DELETE ATOM OG1
|
|
DELETE ATOM OG2
|
|
GROUP
|
|
ATOM CC3 CG321 -0.18
|
|
ATOM HC3A HGA2 0.09 ! OA1
|
|
ATOM HC3B HGA2 0.09 ! |
|
|
GROUP ! O24 CA--OA2
|
|
ATOM CG CG2O1 0.52 ! || |
|
|
ATOM OG OG2D1 -0.52 ! OH Me21 C22 C24 CC1 CM3 NG CM2 NZ---CE2
|
|
GROUP ! | \ / \ / \ / \ / \ / \ / \ // \\
|
|
ATOM NG NG2S1 -0.47 ! C12 Me18 C20 C23 NH CC2 CG CM1 CZ CP
|
|
ATOM HG HGP1 0.33 ! / \ | / || \ __ /
|
|
ATOM CM1 CG321 -0.04 ! C11 C13---C17 OG CD1--CE1
|
|
ATOM HM11 HGA2 0.09 ! Me19 | | |
|
|
ATOM HM12 HGA2 0.09 ! C1 | C9 C14 C16
|
|
GROUP ! / \|/ \ / \ /
|
|
ATOM CM2 CG321 -0.18 ! C2 C10 C8 C15
|
|
ATOM HM21 HGA2 0.09 ! | | |
|
|
ATOM HM22 HGA2 0.09 ! C3 C5 C7
|
|
GROUP ! / \ / \ / \
|
|
ATOM CZ CG2R61 0.300 ! HO C4 C6 OH
|
|
GROUP
|
|
ATOM NZ NG2R60 -0.600
|
|
GROUP
|
|
ATOM CE2 CG2R61 0.180
|
|
ATOM HE2 HGR62 0.120
|
|
GROUP
|
|
ATOM CP CG2R61 -0.115
|
|
ATOM HP HGR61 0.115
|
|
GROUP
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
|
|
BOND CG OG CG NG NG HG NG CM1
|
|
BOND CM1 HM11 CM1 HM12 CM1 CM2 CM2 HM21 CM2 HM22
|
|
BOND CM2 CZ CZ NZ NZ CE2 CE2 HE2 CE2 CP CP HP
|
|
BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ
|
|
IMPR CG CC3 NG OG
|
|
|
|
IC CC2 CC3 CG NG 1.5538 114.55 -50.29 117.81 1.3379
|
|
IC CG CZ *NG HG 1.3379 146.97 179.36 93.64 1.0168
|
|
IC NG CC3 *CG OG 1.3379 117.81 -179.31 120.32 1.2286
|
|
IC CC3 CG NG CM1 1.5026 117.81 178.60 123.77 1.4341
|
|
IC CG NG CM1 CM2 1.3379 123.77 166.12 110.08 1.5334
|
|
IC NG CM2 *CM1 HM11 1.4341 110.08 121.55 109.20 1.1164
|
|
IC HM11 CM2 *CM1 HM12 1.1164 109.20 118.53 110.55 1.1139
|
|
IC NG CM1 CM2 CZ 1.4341 110.08 170.36 110.71 1.4960
|
|
IC CZ CM1 *CM2 HM21 1.4960 110.71 120.16 110.22 1.1105
|
|
IC HM21 CM1 *CM2 HM22 1.1105 110.22 119.17 110.33 1.1120
|
|
IC CM1 CM2 CZ CD1 1.5334 110.71 -84.87 118.37 1.4085
|
|
IC CM2 CZ CD1 CE1 1.4960 118.37 179.16 118.99 1.4033
|
|
IC CZ CD1 CE1 CP 1.4085 118.99 -0.20 118.79 1.4032
|
|
IC CD1 CE1 CP CE2 1.4033 118.79 -0.01 118.33 1.4035
|
|
IC CE1 CP CE2 NZ 1.4032 118.33 -0.05 121.73 1.3296
|
|
IC CZ CE1 *CD1 HD1 1.4085 118.99 -179.95 121.31 1.0780
|
|
IC CD1 CP *CE1 HE1 1.4033 118.79 179.91 120.78 1.0797
|
|
IC CE1 CE2 *CP HP 1.4032 118.33 179.95 120.52 1.0774
|
|
IC CP NZ *CE2 HE2 1.4035 121.73 179.81 117.68 1.0828
|
|
|
|
PRES 2A3HPD 0.00 ! CHO 2-Amino 3-Hydroxy Pyridine CDCA Amide (alpha deprotected), cacha
|
|
! core residue GA and it is the second patch to 2APD (use of double patch)
|
|
! NG NZ---CE2
|
|
DELETE ATOM HD1 ! / \ // \\
|
|
GROUP ! ----CG CZ CP
|
|
ATOM CD1 CG2R61 0.110 ! || \ __ /
|
|
ATOM OD1 OG311 -0.530 ! OG CD1--CE1
|
|
ATOM HOD1 HGP1 0.420 ! |
|
|
BOND CD1 OD1 OD1 HOD1 ! OD1
|
|
IC CZ CE1 *CD1 OD1 1.4299 117.44 -179.97 114.67 1.4209
|
|
IC CZ CD1 OD1 HOD1 1.4299 127.89 0.53 106.95 0.9786
|
|
|
|
PRES 2MBD 0.00 ! C2H3 Gamma 2-methyl amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
|
|
DELETE ATOM HD1 ! CM--CD1--CE1
|
|
ATOM CD1 CG2R61 0.000 ! // \
|
|
ATOM CM CG331 -0.270 !--CG--NG--CZ CP
|
|
ATOM HM1 HGA3 0.090 ! || \ __ //
|
|
ATOM HM2 HGA3 0.090 ! OG CD2--CE2
|
|
ATOM HM3 HGA3 0.090
|
|
BOND CD1 CM CM HM1 CM HM2 CM HM3
|
|
IC CZ CE1 *CD1 CM 1.4134 118.69 -178.93 119.09 1.5058
|
|
IC CZ CD1 CM HM1 2.8050 42.16 78.76 114.26 1.1110
|
|
IC HM1 CD1 *CM HM2 1.1110 114.26 112.67 91.29 1.1100
|
|
IC HM1 CD1 *CM HM3 1.1110 114.26 -133.69 120.46 1.1114
|
|
|
|
|
|
PRES 3MBD 0.00 ! C2H3 Gamma 3-methyl amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
|
|
DELETE ATOM HE1 ! CD1--CE1--CM
|
|
ATOM CE1 CG2R61 0.000 ! // \
|
|
ATOM CM CG331 -0.270 !--CG--NG--CZ CP
|
|
ATOM HM1 HGA3 0.090 ! || \ __ //
|
|
ATOM HM2 HGA3 0.090 ! OG CD2--CE2
|
|
ATOM HM3 HGA3 0.090
|
|
BOND CE1 CM CM HM1 CM HM2 CM HM3
|
|
|
|
IC CD1 CP *CE1 CM 1.4042 119.12 -179.98 121.22 1.4967
|
|
IC CD1 CE1 CM HM1 1.4042 119.66 58.53 108.62 1.1109
|
|
IC HM1 CE1 *CM HM2 1.1109 121.07 108.19 81.88 1.1106
|
|
IC HM1 CE1 *CM HM3 1.1109 121.07 -143.61 119.97 1.1108
|
|
|
|
|
|
PRES 4MBD 0.00 ! C2H3 Gamma 4-methyl amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HP ! CD1--CE1
|
|
ATOM CP CG2R61 0.000 ! // \
|
|
ATOM CM CG331 -0.270 !--CG--NG--CZ CP--CM
|
|
ATOM HM1 HGA3 0.090 ! || \ __ //
|
|
ATOM HM2 HGA3 0.090 ! OG CD2--CE2
|
|
ATOM HM3 HGA3 0.090
|
|
BOND CP CM CM HM1 CM HM2 CM HM3
|
|
IC CE1 CE2 *CP CM 1.4027 118.99 179.94 120.96 1.4962
|
|
IC CE1 CP CM HM1 1.4027 120.05 60.06 108.73 1.1106
|
|
IC HM1 CP *CM HM2 1.1106 108.73 120.04 109.93 1.1111
|
|
IC HM1 CP *CM HM3 1.1106 108.73 -119.90 108.74 1.1106
|
|
|
|
PRES 2XBD -1.00 ! C2O2 Gamma 2-carboxy phenyl GA CDCA amide, cacha
|
|
! To be patched with residue GABD
|
|
! OG CD1--CE1
|
|
DELETE ATOM HD2 ! || // \\
|
|
ATOM CD2 CG2R61 -0.100 ! | CG--NG--CZ CP
|
|
ATOM CX CG2O3 0.620 ! |\ / HG \ __ /
|
|
ATOM OX1 OG2D2 -0.760 ! CC3 CD2--CE2
|
|
ATOM OX2 OG2D2 -0.760 ! |
|
|
! (-0.5)OX1--CX--OX2(-0.5)
|
|
BOND CD2 CX CX OX1 CX OX2
|
|
IMPR CX OX1 OX2 CD2
|
|
IC CZ CE2 *CD2 CX 1.4234 118.49 179.85 118.42 1.5417
|
|
IC CZ CD2 CX OX1 1.4234 123.10 90.24 120.07 1.2614
|
|
IC OX1 CD2 *CX OX2 1.2614 120.07 178.02 118.47 1.2663
|
|
|
|
|
|
PRES 3XBD -1.00 ! C2O2 Gamma 3-carboxy phenyl GA CDCA amide, cacha
|
|
! To be patched with residue GABD
|
|
! (-0.5)OX1--CX--OX1(-0.5)
|
|
DELETE ATOM HE1 ! |
|
|
ATOM CE1 CG2R61 -0.100 ! OG CD1--CE1
|
|
ATOM CX CG2O3 0.620 ! || // \\
|
|
ATOM OX1 OG2D2 -0.760 ! | CG--NG--CZ CP
|
|
ATOM OX2 OG2D2 -0.760 ! |\ / HG \ __ /
|
|
! CC3 CD2--CE2
|
|
BOND CE1 CX CX OX1 CX OX2
|
|
IMPR CX OX1 OX2 CE1
|
|
IC CD1 CP *CE1 CX 1.4121 118.22 -175.98 121.14 1.5400
|
|
IC CD1 CE1 CX OX1 1.4121 120.51 3.27 118.27 1.2608
|
|
IC OX1 CE1 *CX OX2 1.2608 118.27 -167.99 118.42 1.2655
|
|
|
|
|
|
PRES 4XBD -1.00 ! C2O2 Gamma 4-carboxy phenyl GA CDCA amide, cacha
|
|
! To be patched with residue GABD
|
|
DELETE ATOM HP ! OG CD1--CE1 OX1(-0.5)
|
|
ATOM CP CG2R61 -0.100 ! || // \\ /
|
|
ATOM CX CG2O3 0.620 ! | CG--NG--CZ CP--CX
|
|
ATOM OX1 OG2D2 -0.760 ! |\ / HG \ __ / \
|
|
ATOM OX2 OG2D2 -0.760 ! CC3 CD2--CE2 OX2(-0.5)
|
|
BOND CP CX CX OX1 CX OX2
|
|
IMPR CX OX1 OX2 CP
|
|
IC CE1 CE2 *CP CX 1.4118 118.05 179.99 120.66 1.5407
|
|
IC CE1 CP CX OX1 1.4118 121.29 0.02 118.88 1.2647
|
|
IC OX1 CP *CX OX2 1.2647 118.88 179.99 118.86 1.2643
|
|
|
|
PRES 4XEBD -0.86 ! C9H8O2 Gamma 4-carboxy ethyl phenyl GA CDCA amide, cacha
|
|
! To be patched with residue GABD
|
|
DELETE ATOM CZ
|
|
DELETE ATOM CD1
|
|
DELETE ATOM HD1
|
|
DELETE ATOM CE1 ! OG CJ1--CK1 OX1(-0.5)
|
|
DELETE ATOM HE1 ! || // \\ /
|
|
DELETE ATOM CD2 ! CG--NG--CM1--CM2--CY CQ--CX
|
|
DELETE ATOM HD2 ! / HG \ __ / \
|
|
DELETE ATOM CE2 ! CC3 CJ2--CK2 OX2(-0.5)
|
|
DELETE ATOM HE2
|
|
DELETE ATOM CP
|
|
DELETE ATOM HP
|
|
ATOM CM1 CG321 -0.04
|
|
ATOM HM11 HGA2 0.09
|
|
ATOM HM12 HGA2 0.09
|
|
ATOM CM2 CG321 -0.18
|
|
ATOM HM21 HGA2 0.09
|
|
ATOM HM22 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.000
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
ATOM CQ CG2R61 -0.100
|
|
ATOM CX CG2O3 0.620
|
|
ATOM OX1 OG2D2 -0.760
|
|
ATOM OX2 OG2D2 -0.760
|
|
BOND NG CM1 CM1 HM11 CM1 HM12 CM1 CM2
|
|
BOND CM2 HM21 CM2 HM22 CM2 CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CQ CX CX OX1 CX OX2
|
|
IMPR CX OX1 OX2 CQ
|
|
IC CC3 CG NG CM1 1.4988 116.82 -179.37 123.36 1.4381
|
|
IC CG NG CM1 CM2 1.3386 123.36 -179.46 111.10 1.5340
|
|
IC NG CM2 *CM1 HM11 1.4381 111.10 121.09 109.49 1.1152
|
|
IC HM11 CM2 *CM1 HM12 1.1152 109.49 117.77 109.51 1.1153
|
|
IC NG CM1 CM2 CY 1.4381 111.10 179.82 110.46 1.5095
|
|
IC CM1 CY *CM2 HM21 1.5340 110.46 121.17 109.19 1.1118
|
|
IC HM21 CY *CM2 HM22 1.1118 109.19 117.66 109.24 1.1120
|
|
IC CM1 CM2 CY CJ1 1.5340 110.46 90.37 120.27 1.4016
|
|
IC CM2 CY CJ1 CK1 1.5095 120.27 179.91 120.28 1.4008
|
|
IC CY CJ1 CK1 CQ 1.4016 120.28 0.12 121.07 1.4150
|
|
IC CJ1 CK1 CQ CK2 1.4008 121.07 0.22 117.79 1.4150
|
|
IC CK1 CQ CK2 CJ2 1.4150 117.79 -0.22 121.07 1.4007
|
|
IC CK1 CY *CJ1 HJ1 1.4008 120.28 -179.90 119.73 1.0789
|
|
IC CK2 CY *CJ2 HJ2 1.4007 120.28 179.91 119.73 1.0788
|
|
IC CQ CJ1 *CK1 HK1 1.4150 121.07 -179.94 119.81 1.0809
|
|
IC CQ CJ2 *CK2 HK2 1.4150 121.07 179.95 119.81 1.0809
|
|
IC CK1 CK2 *CQ CX 1.4150 117.79 179.95 121.10 1.5435
|
|
IC CK1 CQ CX OX1 1.4150 121.11 0.13 116.99 1.2633
|
|
IC OX1 CQ *CX OX2 1.2633 116.99 179.67 116.99 1.2633
|
|
|
|
PRES 3XBP -1.00 ! C11H8O4 Alpha benzyl, Gamma 3-carboxy phenyl GA CDCA amide, cacha
|
|
! To be patched with residue GABD
|
|
DELETE ATOM HE1 ! OG CD1--CE1--CX--OX1(-0.5)
|
|
ATOM CE1 CG2R61 -0.100 ! || // \\ \
|
|
ATOM CX CG2O3 0.620 ! CG--NG--CZ CP \
|
|
ATOM OX1 OG2D2 -0.760 ! / HG \ __ / OX2(-0.5)
|
|
ATOM OX2 OG2D2 -0.760 ! CC3 CD2--CE2
|
|
GROUP ! \
|
|
ATOM CC1 CG311 -0.01 ! CC2 CJ1--CK1
|
|
ATOM HC1 HGA1 0.09 ! / // \\
|
|
ATOM CA CG2O2 0.63 !-CC1--CA--OA2--CB--CY CQ
|
|
ATOM OA1 OG2D1 -0.51 ! | \ __ /
|
|
ATOM OA2 OG302 -0.33 ! OA1 CJ2--CK2
|
|
ATOM CB CG321 -0.05
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CY CG2R61 0.00
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
ATOM CK1 CG2R61 -0.115
|
|
ATOM HK1 HGR61 0.115
|
|
ATOM CK2 CG2R61 -0.115
|
|
ATOM HK2 HGR61 0.115
|
|
ATOM CQ CG2R61 -0.115
|
|
ATOM HQ HGR61 0.115
|
|
BOND OA2 CB
|
|
BOND CB HB1 CB HB2 CB CY
|
|
BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ
|
|
BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY
|
|
BOND CE1 CX CX OX1 CX OX2
|
|
DELETE IMPR CA OA2 OA1 CC1
|
|
IMPR CA CC1 OA1 OA2
|
|
IMPR CX OX1 OX2 CE1
|
|
IC CC1 CA OA2 CB 1.5612 110.02 -169.48 113.80 1.4482
|
|
IC HC1 CC1 CA OA2 1.1143 105.31 -138.17 110.02 1.3340
|
|
IC HB1 CB OA2 CA 1.1146 109.13 70.79 113.80 1.3340
|
|
IC HB2 CB OA2 CA 1.1139 110.51 -47.32 113.80 1.3340
|
|
IC CY CB OA2 CA 1.5046 115.25 -167.09 113.80 1.3340
|
|
IC CJ2 CY CB OA2 1.4041 119.47 52.44 115.25 1.4482
|
|
IC CJ1 CY CB OA2 1.4047 120.95 -131.01 115.25 1.4482
|
|
IC CJ1 CJ2 *CY CB 1.4047 119.49 176.60 119.47 1.5046
|
|
IC CJ2 CY CB HB1 1.4041 119.47 174.99 108.34 1.1146
|
|
IC CJ2 CY CB HB2 1.4041 119.47 -69.92 105.73 1.1139
|
|
IC CB CY CJ1 CK1 1.5046 120.95 -176.57 120.28 1.4011
|
|
IC CB CY CJ2 CK2 1.5046 119.47 176.36 120.27 1.4016
|
|
IC CY CJ1 CK1 CQ 1.4047 120.28 0.43 119.97 1.4012
|
|
IC CJ1 CK1 CQ CK2 1.4011 119.97 -0.59 120.02 1.4013
|
|
IC CK1 CQ CK2 CJ2 1.4012 120.02 0.33 119.97 1.4016
|
|
IC CK1 CY *CJ1 HJ1 1.4011 120.28 179.19 120.09 1.0813
|
|
IC CK2 CY *CJ2 HJ2 1.4016 120.27 -179.48 119.40 1.0795
|
|
IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.04 119.50 1.0814
|
|
IC CQ CJ2 *CK2 HK2 1.4013 119.97 -179.73 120.01 1.0798
|
|
IC CK1 CK2 *CQ HQ 1.4012 120.02 -179.42 120.05 1.0805
|
|
IC CD1 CP *CE1 CX 1.4130 117.96 -179.80 121.26 1.5397
|
|
IC CD1 CE1 CX OX1 1.4130 120.79 0.27 116.51 1.2620
|
|
IC OX1 CE1 *CX OX2 1.2620 116.51 -179.55 116.84 1.2610
|
|
|
|
PRES 2AMFD 0.00 ! C2H3O Gamma-2-Amino Phenyl methyl ether GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue GABD
|
|
DELETE ATOM HD1
|
|
GROUP
|
|
ATOM CD1 CG2R61 0.11 ! OG CD2--CE2
|
|
ATOM OD OG301 -0.54 ! || // \\
|
|
ATOM CM CG331 0.16 ! --CG--NG--CZ CP
|
|
ATOM HM1 HGA3 0.09 ! \ __ /
|
|
ATOM HM2 HGA3 0.09 ! CM--OD--CD1--CE1
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CD1 OD OD CM CM HM1 CM HM2 CM HM3
|
|
IC NG CZ CD1 OD 1.4205 124.52 -3.45 121.25 1.4058
|
|
IC CZ CD1 OD CM 1.4163 121.25 115.89 111.85 1.4241
|
|
IC CD1 OD CM HM1 1.4058 111.85 -165.29 108.54 1.1105
|
|
IC HM1 OD *CM HM2 1.1105 108.54 118.63 111.53 1.1137
|
|
IC HM1 OD *CM HM3 1.1105 108.54 -119.19 110.77 1.1105
|
|
|
|
|
|
PRES 3AMFD 0.00 ! C2H3O Gamma-3-Amino Phenyl methyl ether GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue GABD
|
|
DELETE ATOM HE1
|
|
GROUP
|
|
ATOM CE1 CG2R61 0.11 ! OG CD2--CE2
|
|
ATOM OE OG301 -0.54 ! || // \\
|
|
ATOM CM CG331 0.16 ! --CG--NG--CZ CP
|
|
ATOM HM1 HGA3 0.09 ! \ __ /
|
|
ATOM HM2 HGA3 0.09 ! CD1--CE1--OE--CM
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CE1 OE OE CM CM HM1 CM HM2 CM HM3
|
|
IC CZ CD1 CE1 OE 1.4015 120.67 -179.85 123.17 1.4121
|
|
IC CD1 CE1 OE CM 1.4124 123.17 4.14 116.52 1.4248
|
|
IC CE1 OE CM HM1 1.4121 116.52 -63.56 110.72 1.1124
|
|
IC HM1 OE *CM HM2 1.1124 110.72 122.02 110.86 1.1128
|
|
IC HM1 OE *CM HM3 1.1124 110.72 -118.94 108.92 1.1105
|
|
|
|
|
|
PRES 4AMFD 0.00 ! C2H3O Gamma-4-Amino Phenyl methyl ether GA CDCA Amide, cacha
|
|
! patch combination:
|
|
! core residue GABD
|
|
DELETE ATOM HP
|
|
GROUP
|
|
ATOM CP CG2R61 0.11 ! OG CD2--CE2
|
|
ATOM OP OG301 -0.54 ! || // \\
|
|
ATOM CM CG331 0.16 ! --CG--NG--CZ CP--OP--CM
|
|
ATOM HM1 HGA3 0.09 ! \ __ /
|
|
ATOM HM2 HGA3 0.09 ! CD1--CE1
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CP OP OP CM CM HM1 CM HM2 CM HM3
|
|
IC CD1 CE1 CP OP 1.4032 120.95 -179.94 117.95 1.4118
|
|
IC CE1 CP OP CM 1.3994 117.95 179.23 116.73 1.4232
|
|
IC CE1 OP CM HM1 2.4090 147.60 62.27 110.73 1.1123
|
|
IC HM1 OP *CM HM2 1.1123 110.73 118.86 108.79 1.1108
|
|
IC HM1 OP *CM HM3 1.1123 110.73 -122.28 110.75 1.1123
|
|
|
|
PRES 26MD 0.00 ! C4H6 Gamma 2,6-dimethyl amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HD2
|
|
DELETE ATOM HD1 ! CM1--CD1--CE1
|
|
ATOM CD1 CG2R61 0.000 ! // \
|
|
ATOM CM1 CG331 -0.270 !--CG--NG--CZ CP
|
|
ATOM HM11 HGA3 0.090 ! || \ __ //
|
|
ATOM HM12 HGA3 0.090 ! OG CM2--CD2--CE2
|
|
ATOM HM13 HGA3 0.090
|
|
ATOM CD2 CG2R61 0.000
|
|
ATOM CM2 CG331 -0.270
|
|
ATOM HM21 HGA3 0.090
|
|
ATOM HM22 HGA3 0.090
|
|
ATOM HM23 HGA3 0.090
|
|
BOND CD1 CM1 CM1 HM11 CM1 HM12 CM1 HM13
|
|
BOND CD2 CM2 CM2 HM21 CM2 HM22 CM2 HM23
|
|
IC CZ CE1 *CD1 CM1 1.4107 119.12 -179.77 120.02 1.5047
|
|
IC CZ CD1 CM1 HM11 1.4107 120.86 60.39 108.71 1.1110
|
|
IC HM11 CD1 *CM1 HM12 1.1110 108.71 120.79 110.66 1.1098
|
|
IC HM11 CD1 *CM1 HM13 1.1110 108.71 -118.95 108.53 1.1134
|
|
IC CZ CE2 *CD2 CM2 1.4123 118.93 179.40 119.49 1.5054
|
|
IC CZ CD2 CM2 HM21 1.4123 121.57 52.53 108.64 1.1123
|
|
IC HM21 CD2 *CM2 HM22 1.1123 108.64 120.32 110.67 1.1099
|
|
IC HM21 CD2 *CM2 HM23 1.1123 108.64 -119.01 108.44 1.1111
|
|
|
|
PRES 23MD 0.00 ! C4H6 Gamma 2,3-dimethyl amino benzene glutamic acid CDCA amide, cacha
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HE1
|
|
DELETE ATOM HD1 ! CM1--CD1--CE1--CM2
|
|
ATOM CD1 CG2R61 0.000 ! // \
|
|
ATOM CM1 CG331 -0.270 ! --CG--NG--CZ CP
|
|
ATOM HM11 HGA3 0.090 ! || \ __ //
|
|
ATOM HM12 HGA3 0.090 ! OG CD2--CE2
|
|
ATOM HM13 HGA3 0.090
|
|
ATOM CE1 CG2R61 0.000
|
|
ATOM CM2 CG331 -0.270
|
|
ATOM HM21 HGA3 0.090
|
|
ATOM HM22 HGA3 0.090
|
|
ATOM HM23 HGA3 0.090
|
|
BOND CD1 CM1 CM1 HM11 CM1 HM12 CM1 HM13
|
|
BOND CE1 CM2 CM2 HM21 CM2 HM22 CM2 HM23
|
|
IC CZ CE1 *CD1 CM1 1.4167 118.80 -179.20 119.49 1.5148
|
|
IC CZ CD1 CM1 HM11 1.4167 121.71 95.98 108.42 1.1105
|
|
IC HM11 CD1 *CM1 HM12 1.1105 108.42 121.46 110.56 1.1094
|
|
IC HM11 CD1 *CM1 HM13 1.1105 108.42 -119.35 109.76 1.1108
|
|
IC CD1 CP *CE1 CM2 1.4202 119.81 -179.88 118.34 1.5043
|
|
IC CD1 CE1 CM2 HM21 1.4202 121.85 48.66 109.10 1.1108
|
|
IC HM21 CE1 *CM2 HM22 1.1108 109.10 119.76 110.41 1.1118
|
|
IC HM21 CE1 *CM2 HM23 1.1108 109.10 -120.08 108.64 1.1104
|
|
|
|
PRES 24MFD 0.00 ! C4H6O2 Gamma-2,4 Dimethoxy amino benzene GA CDCA Amide, cacha
|
|
! patch core residue GABD
|
|
DELETE ATOM HD1
|
|
DELETE ATOM HP ! OG CD2--CE2
|
|
GROUP ! || // \\
|
|
ATOM CD1 CG2R61 0.11 ! --CG--NG--CZ CP--OP--CN
|
|
ATOM OD OG301 -0.54 ! \ __ /
|
|
ATOM CM CG331 0.16 ! CM--OD--CD1--CE1
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
ATOM CP CG2R61 0.11
|
|
ATOM OP OG301 -0.54
|
|
ATOM CN CG331 0.16
|
|
ATOM HN1 HGA3 0.09
|
|
ATOM HN2 HGA3 0.09
|
|
ATOM HN3 HGA3 0.09
|
|
BOND CD1 OD OD CM CM HM1 CM HM2 CM HM3
|
|
BOND CP OP OP CN CN HN1 CN HN2 CN HN3
|
|
IC NG CZ CD1 OD 1.4201 124.87 -5.97 121.19 1.4059
|
|
IC CZ CD1 OD CM 1.4156 121.19 118.27 111.90 1.4248
|
|
IC CD1 OD CM HM1 1.4059 111.90 -164.26 108.54 1.1104
|
|
IC HM1 OD *CM HM2 1.1104 108.54 118.60 111.54 1.1140
|
|
IC HM1 OD *CM HM3 1.1104 108.54 -119.19 110.79 1.1105
|
|
IC CD1 CE1 CP OP 1.4029 121.13 -177.79 118.46 1.4038
|
|
IC CE1 CP OP CN 1.3967 118.46 -146.32 114.18 1.4295
|
|
IC CE1 OP CN HN1 2.4063 137.70 21.69 111.50 1.1134
|
|
IC HN1 OP *CN HN2 1.1134 111.50 119.29 108.75 1.1111
|
|
IC HN1 OP *CN HN3 1.1134 111.50 -122.48 110.76 1.1123
|
|
|
|
PRES 35MFD 0.00 ! C4H6O2 Gamma-3,5 Dimethoxy amino benzene GA CDCA Amide, cacha
|
|
! patch core residue GABD
|
|
DELETE ATOM HE1
|
|
DELETE ATOM HE2 ! OG CD1--CE1--OE1--CM1
|
|
GROUP ! || // \\
|
|
ATOM CE1 CG2R61 0.11 ! --CG--NG--CZ CP
|
|
ATOM OE1 OG301 -0.54 ! \ __ /
|
|
ATOM CM1 CG331 0.16 ! CD2--CE2--OE2-CM2
|
|
ATOM HM11 HGA3 0.09
|
|
ATOM HM12 HGA3 0.09
|
|
ATOM HM13 HGA3 0.09
|
|
ATOM CE2 CG2R61 0.11
|
|
ATOM OE2 OG301 -0.54
|
|
ATOM CM2 CG331 0.16
|
|
ATOM HM21 HGA3 0.09
|
|
ATOM HM22 HGA3 0.09
|
|
ATOM HM23 HGA3 0.09
|
|
BOND CE1 OE1 OE1 CM1 CM1 HM11 CM1 HM12 CM1 HM13
|
|
BOND CE2 OE2 OE2 CM2 CM2 HM21 CM2 HM22 CM2 HM23
|
|
IC CZ CD1 CE1 OE1 1.3988 120.42 -179.28 123.08 1.4117
|
|
IC CD1 CE1 OE1 CM1 1.4113 123.08 5.94 116.55 1.4244
|
|
IC CE1 OE1 CM1 HM11 1.4117 116.55 57.38 110.88 1.1128
|
|
IC HM11 OE1 *CM1 HM12 1.1128 110.88 119.03 108.87 1.1105
|
|
IC HM11 OE1 *CM1 HM13 1.1128 110.88 -122.07 110.68 1.1123
|
|
IC CZ CD2 CE2 OE2 1.3995 120.87 -179.50 122.96 1.4111
|
|
IC CD2 CE2 OE2 CM2 1.4067 122.96 3.62 116.04 1.4273
|
|
IC CE2 OE2 CM2 HM21 1.4111 116.04 58.51 111.01 1.1134
|
|
IC HM21 OE2 *CM2 HM22 1.1134 111.01 119.14 109.03 1.1103
|
|
IC HM21 OE2 *CM2 HM23 1.1134 111.01 -121.82 110.85 1.1129
|
|
|
|
!New compounds by "team CGenFF" (mainly xxwy), Jul 10
|
|
RESI STYR 0.00 ! C8H8, styrene, xxwy & oashi
|
|
!RING 6 CG CD1 CE1 CZ CE2 CD2
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115 ! HD1 HE1
|
|
GROUP ! | |
|
|
ATOM CD1 CG2R61 -0.115 ! CD1--CE1 H21
|
|
ATOM HD1 HGR61 0.115 ! / \ /
|
|
GROUP ! HG--CG CZ----C1=C2
|
|
ATOM CD2 CG2R61 -0.115 ! \ / / \
|
|
ATOM HD2 HGR61 0.115 ! CD2--CE2 H1 H22
|
|
GROUP ! | |
|
|
ATOM CE1 CG2R61 -0.115 ! HD2 HE2
|
|
ATOM HE1 HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CZ CG2R61 0.0
|
|
GROUP
|
|
ATOM C1 CG2DC1 -0.15
|
|
ATOM H1 HGA4 0.15
|
|
GROUP
|
|
ATOM C2 CG2DC3 -0.42
|
|
ATOM H21 HGA5 0.21
|
|
ATOM H22 HGA5 0.21
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ C1
|
|
BOND C1 C2
|
|
BOND C1 H1 C2 H21 C2 H22
|
|
|
|
IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CE2 *CZ C1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CZ C1 C2 0.0000 0.0000 179.0000 0.0000 0.0000 ! Introduce asymmetry
|
|
IC C2 CZ *C1 H1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ C1 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC H21 C1 *C2 H22 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI DMCA 0.000 ! C3H6O3, dimethyl carbonate (CAS: 616-38-6), xxwy
|
|
GROUP
|
|
ATOM C1 CG331 0.05
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM O1 OG302 -0.24 ! H12 O H22
|
|
ATOM C CG2O6 0.23 ! | || |
|
|
ATOM O OG2D1 -0.39 ! H11--C1---O1---C---O2---C2--H21
|
|
ATOM O2 OG302 -0.24 ! | |
|
|
ATOM C2 CG331 0.05 ! H13 H23
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
|
|
BOND C1 O1 O1 C C O2 O2 C2 C O
|
|
BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23
|
|
IMPR C O1 O2 O
|
|
IC O1 C O2 C2 0.0000 0.00 185.00 0.00 0.0000
|
|
IC O2 C O1 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 O2 *C O 0.0000 0.00 185.00 0.00 0.0000
|
|
IC C O1 C1 H11 0.0000 0.00 185.00 0.00 0.0000
|
|
IC H11 O1 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 O1 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C O2 C2 H21 0.0000 0.00 185.00 0.00 0.0000 ! introduce
|
|
IC H21 O2 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 ! 5deg asymmetry
|
|
IC H21 O2 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI DECA 0.000 ! C5H10O3, diethyl carbonate (CAS: 105-58-8), xxwy
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C2 CG321 0.14
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM O1 OG302 -0.24 ! H12 H21 O H31 H41
|
|
ATOM C CG2O6 0.23 ! | | || | |
|
|
ATOM O OG2D1 -0.39 ! H11--C1---C2---O1---C---O2---C3---C4--H42
|
|
ATOM O2 OG302 -0.24 ! | | | |
|
|
ATOM C3 CG321 0.14 ! H13 H22 H32 H43
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 O1 O1 C
|
|
BOND C O2 O2 C3 C3 C4 C O
|
|
BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42 C4 H43
|
|
IMPR C O1 O2 O
|
|
IC C1 C2 O1 C 0.0000 0.00 80.00 0.00 0.0000
|
|
IC O1 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 O1 C O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 C O2 C3 0.0000 0.00 185.00 0.00 0.0000
|
|
IC O1 O2 *C O 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C O2 C3 C4 0.0000 0.00 -80.00 0.00 0.0000
|
|
IC O2 C3 C4 H41 0.0000 0.00 185.00 0.00 0.0000
|
|
IC C4 O2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 O2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI URAC 0.000 ! C4H4N2O2, uracil, xxwy
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.37 ! O4
|
|
ATOM C6 CG2R62 0.11 ! ||
|
|
ATOM H6 HGR62 0.18 ! C4 H3
|
|
ATOM C2 CG2R63 0.44 ! / \ /
|
|
ATOM O2 OG2D4 -0.45 ! H5-C5 N3
|
|
ATOM N3 NG2R61 -0.53 ! || |
|
|
ATOM H3 HGP1 0.38 ! H6-C6 C2
|
|
ATOM C4 CG2R63 0.40 ! \ / \\
|
|
ATOM O4 OG2D4 -0.46 ! N1 O2
|
|
ATOM C5 CG2R62 -0.20 ! |
|
|
ATOM H5 HGR62 0.15 ! H1
|
|
ATOM H1 HGP1 0.35
|
|
|
|
BOND N1 C2 C2 N3 N3 C4 C4 C5 C6 N1
|
|
BOND N1 H1 N3 H3 C5 H5 C6 H6
|
|
DOUBLE C2 O2 C4 O4 C5 C6
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C6 *N1 H1 0.0000 0.00 179.00 0.00 0.0000 ! deliberately distorted for test case
|
|
IC N1 N3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C5 *C4 O4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 2PYO 0.000 ! C5H5NO, 2-Pyridone, xxwy
|
|
!RING 6 N1 C2 C3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.13 ! H4
|
|
ATOM H1 HGP1 0.28 ! |
|
|
ATOM C2 CG2R63 0.16 ! C4
|
|
ATOM O2 OG2D4 -0.48 ! / \\
|
|
ATOM C3 CG2R62 -0.26 ! H5-C5 C3-H3
|
|
ATOM H3 HGR62 0.22 ! || |
|
|
ATOM C4 CG2R62 -0.22 ! H6-C6 C2
|
|
ATOM H4 HGR62 0.22 ! \ / \\
|
|
ATOM C5 CG2R62 -0.22 ! N1 O2
|
|
ATOM H5 HGR62 0.15 ! |
|
|
ATOM C6 CG2R62 0.15 ! H1
|
|
ATOM H6 HGR62 0.13
|
|
|
|
BOND N1 C2 C2 C3 C4 C5 C6 N1
|
|
BOND N1 H1 C3 H3 C4 H4 C5 H5 C6 H6
|
|
DOUBLE C2 O2 C3 C4 C5 C6
|
|
IMPR C2 C3 N1 O2
|
|
IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C6 *N1 H1 0.0000 0.00 179.00 0.00 0.0000 ! deliberately distorted for test case
|
|
IC N1 C3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI RSRF 0.00 ! C6H10O3, 4,6-dioxabicyclo[3.3.0]octan-8-ol; CID9942150, xxwy
|
|
GROUP ! IUPAC: (3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-ol
|
|
ATOM C1 CG3RC1 0.07
|
|
ATOM H11 HGA1 0.09 ! H11
|
|
ATOM C2 CG3RC1 0.03 ! H41 O4 | O6 H61
|
|
ATOM H21 HGA1 0.09 ! \ / \ | / \ /
|
|
ATOM O4 OG3C51 -0.34 ! H42--C4 C1 C6--H62
|
|
ATOM C4 CG3C52 0.02 ! | | |
|
|
ATOM H41 HGA2 0.09 ! H31--C3----C2----C5--H51
|
|
ATOM H42 HGA2 0.09 ! / | \
|
|
ATOM O6 OG3C51 -0.34 ! O3 H21 H52
|
|
ATOM C6 CG3C52 0.02 ! |
|
|
ATOM H61 HGA2 0.09 ! H32
|
|
ATOM H62 HGA2 0.09
|
|
ATOM C5 CG3C52 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
!GROUP
|
|
ATOM C3 CG3C51 0.14
|
|
ATOM H31 HGA1 0.09
|
|
ATOM O3 OG311 -0.65
|
|
ATOM H32 HGP1 0.42
|
|
|
|
BOND C1 O4 C1 C2 C2 C3 C3 C4 C4 O4 C3 O3
|
|
BOND C1 H11 C1 O6 C2 H21 C2 C5 C3 H31 C4 H41
|
|
BOND C4 H42 O3 H32 C5 C6 C6 O6 C5 H51 C5 H52
|
|
BOND C6 H61 C6 H62
|
|
IC C1 O4 C4 C3 0.0 0.0 15.00 0.0 0.0
|
|
IC C3 O4 *C4 H41 0.0 0.0 120.00 0.0 0.0
|
|
IC C3 O4 *C4 H42 0.0 0.0 -120.00 0.0 0.0
|
|
IC C4 O4 C1 C2 0.0 0.0 10.00 0.0 0.0
|
|
IC C2 O4 *C1 H11 0.0 0.0 120.00 0.0 0.0
|
|
IC C2 O4 *C1 O6 0.0 0.0 -120.00 0.0 0.0
|
|
IC C2 C1 O6 C6 0.0 0.0 43.00 0.0 0.0
|
|
IC C1 O6 C6 C5 0.0 0.0 -35.00 0.0 0.0
|
|
IC C5 O6 *C6 H61 0.0 0.0 120.00 0.0 0.0
|
|
IC C5 O6 *C6 H62 0.0 0.0 -120.00 0.0 0.0
|
|
IC C4 C2 *C3 H31 0.0 0.0 120.00 0.0 0.0
|
|
IC C4 C2 *C3 O3 0.0 0.0 -120.00 0.0 0.0
|
|
IC C4 C3 O3 H32 0.0 0.0 -60.00 0.0 0.0
|
|
IC C6 C2 *C5 H51 0.0 0.0 120.00 0.0 0.0
|
|
IC C6 C2 *C5 H52 0.0 0.0 -120.00 0.0 0.0
|
|
IC C3 C5 *C2 H21 0.0 0.0 -120.00 0.0 0.0
|
|
|
|
RESI OXD4 0.000 ! C2H2N2O, oxadiazole124, xxwy
|
|
!RING 5 C1 N2 C3 N4 O5
|
|
GROUP ! H1
|
|
ATOM C1 CG2R53 0.45 ! ____ /
|
|
ATOM H1 HGR52 0.17 ! N2----C1
|
|
ATOM N2 NG2R50 -0.64 ! | \
|
|
ATOM C3 CG2R53 0.49 ! | O5
|
|
ATOM H3 HGR52 0.13 ! |____ /
|
|
ATOM N4 NG2R50 -0.42 ! C3----N4
|
|
ATOM O5 OG2R50 -0.18 ! /
|
|
! H3
|
|
|
|
BOND C1 H1 C1 N2 N2 C3 C3 H3
|
|
BOND C3 N4 N4 O5 O5 C1
|
|
IC C1 N2 C3 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 C3 N4 O5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 N4 O5 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N2 N4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI TRZ4 0.00 ! C2H3N3, triazole124
|
|
!RING 5 C1 N2 C3 N4 N5
|
|
GROUP ! H1
|
|
ATOM C1 CG2R53 0.23 ! ____ /
|
|
ATOM H1 HGR52 0.16 ! N2----C1
|
|
ATOM N2 NG2R50 -0.66 ! | \
|
|
ATOM C3 CG2R53 0.47 ! | N5--H5
|
|
ATOM H3 HGR52 0.11 ! |____ /
|
|
ATOM N4 NG2R50 -0.58 ! C3----N4
|
|
ATOM N5 NG2R51 -0.05 ! /
|
|
ATOM H5 HGP1 0.32 ! H3
|
|
|
|
BOND C1 H1 C1 N2 N2 C3 C3 H3
|
|
BOND C3 N4 N4 N5 N5 H5 N5 C1
|
|
IC C1 N2 C3 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 C3 N4 N5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N5 C1 N2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI HDZ1B 0.00 ! C9H10N2O, Hydrazone model compound for comparison with styrene
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM C2 CG2O1 0.58 ! C1 H3
|
|
ATOM O2 OG2D1 -0.49 ! \ |
|
|
ATOM N3 NG2S1 -0.34 ! C2--N3 H5
|
|
ATOM H3 HGP1 0.31 ! // \ /
|
|
ATOM N4 NG2D1 -0.31 ! O2 N4=C5
|
|
ATOM C5 CG2DC1 -0.24 ! _______________\
|
|
ATOM H5 HGA4 0.24 ! |
|
|
ATOM C6G CG2R61 0.25 ! | H6D1 H6E1
|
|
GROUP ! | | |
|
|
ATOM C6D1 CG2R61 -0.115 ! | C6D1--C6E1
|
|
ATOM H6D1 HGR61 0.115 ! | // \\
|
|
GROUP ! |--C6G C6Z--H6Z
|
|
ATOM C6D2 CG2R61 -0.115 ! \ /
|
|
ATOM H6D2 HGR61 0.115 ! C6D2==C6E2
|
|
GROUP ! | |
|
|
ATOM C6E1 CG2R61 -0.115 ! H6D2 H6E2
|
|
ATOM H6E1 HGR61 0.115
|
|
GROUP
|
|
ATOM C6E2 CG2R61 -0.115
|
|
ATOM H6E2 HGR61 0.115
|
|
GROUP
|
|
ATOM C6Z CG2R61 -0.115
|
|
ATOM H6Z HGR61 0.115
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 C2
|
|
BOND C2 O2 C2 N3 N3 H3 N3 N4 C5 H5
|
|
BOND N4 C5 C5 C6G
|
|
BOND C6D2 C6G C6E1 C6D1 C6Z C6E2
|
|
BOND C6D1 H6D1 C6D2 H6D2 C6E1 H6E1
|
|
BOND C6E2 H6E2 C6Z H6Z
|
|
BOND C6D1 C6G C6E2 C6D2 C6Z C6E1
|
|
IMPR C2 C1 N3 O2
|
|
IMPR C5 C6G N4 H5
|
|
|
|
IC C1 C2 N3 N4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C1 C2 N3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 N3 N4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 N4 C5 C6G 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6G N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C5 C6G C6D1 0.0000 0.00 179.00 0.00 0.0000 ! Introduce asymmetry
|
|
IC C6D1 C5 *C6G C6D2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C6G C6D1 C6E1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6E1 C6G *C6D1 H6D1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C6G C6D2 C6E2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6E2 C6G *C6D2 H6D2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6G C6D1 C6E1 C6Z 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0
|
|
IC C6Z C6D1 *C6E1 H6E1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6Z C6D2 *C6E2 H6E2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6E2 C6E1 *C6Z H6Z 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI METP -4.00 ! CH3O10P3, Methyl triphosphate, kevo
|
|
GROUP
|
|
ATOM C1 CG331 -0.17
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM O1 OG303 -0.62
|
|
ATOM P2 PG1 1.50
|
|
ATOM O21 OG2P1 -0.82
|
|
ATOM O22 OG2P1 -0.82
|
|
ATOM O2 OG304 -0.74
|
|
ATOM P3 PG1 1.50
|
|
ATOM O31 OG2P1 -0.82
|
|
ATOM O32 OG2P1 -0.82
|
|
ATOM O3 OG304 -0.86
|
|
ATOM P4 PG2 1.10
|
|
ATOM O41 OG2P1 -0.90
|
|
ATOM O42 OG2P1 -0.90
|
|
ATOM O43 OG2P1 -0.90
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 O1
|
|
BOND O1 P2 P2 O21 P2 O22 P2 O2
|
|
BOND O2 P3 P3 O31 P3 O32 P3 O3
|
|
BOND O3 P4 P4 O41 P4 O42 P4 O43
|
|
IC P3 O3 P4 O43 0.0000 0.00 0.00 0.00 0.0000
|
|
IC P4 O3 P3 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O3 P3 O2 P2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC P3 O2 P2 O1 0.0000 0.00 -90.00 0.00 0.0000 ! from QM
|
|
IC O2 P2 O1 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC P2 O1 C1 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 H13 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 H13 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 O2 *P2 O21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 O2 *P2 O22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O2 O3 *P3 O31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O2 O3 *P3 O32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O3 O43 *P4 O41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O3 O43 *P4 O42 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
!New compounds by "team CGenFF", Dec 10
|
|
RESI 4CYT 0.00 ! C8H7N, p-cyanotoluene, alr
|
|
!RING 6 CG CD1 CE1 CZ CE2 CD2
|
|
GROUP
|
|
ATOM CG CG2R61 0.10
|
|
ATOM C3N CG1N1 0.36
|
|
ATOM N3C NG1T1 -0.46
|
|
ATOM CD1 CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HD1 HGR61 0.115 ! | |
|
|
ATOM CD2 CG2R61 -0.115 ! CD1--CE1 H11
|
|
ATOM HD2 HGR61 0.115 ! __ / \ /
|
|
ATOM CE1 CG2R61 -0.115 ! N3C==C3N--CG CZ--CT--H12
|
|
ATOM HE1 HGR61 0.115 ! \ / \
|
|
ATOM CE2 CG2R61 -0.115 ! CD2--CE2 H13
|
|
ATOM HE2 HGR61 0.115 ! | |
|
|
ATOM CZ CG2R61 0.00 ! HD2 HE2
|
|
ATOM CT CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ CT
|
|
BOND CT H11 CT H12 CT H13
|
|
BOND CG C3N
|
|
BOND C3N N3C
|
|
IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CD2 *CG C3N 1.4000 120.00 180.00 120.00 1.2000
|
|
IC N3C C3N CG CD1 1.1200 179.99 0.0000 120.00 1.4000
|
|
IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CE2 *CZ CT 1.4000 120.00 180.00 120.00 1.5000
|
|
IC CE1 CZ CT H11 1.4000 120.00 90.00 109.50 1.1100
|
|
IC CZ H11 *CT H12 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CZ H11 *CT H13 1.5000 109.50 -120.00 109.50 1.1100
|
|
|
|
RESI TMAO 0.00 ! C3H9NO, trimethylamine N-oxide, xxwy & ejd
|
|
GROUP
|
|
ATOM N NG3P0 -0.83 ! H32
|
|
ATOM C1 CG334 -0.35 ! |
|
|
ATOM C2 CG334 -0.35 ! H31-C3-H33
|
|
ATOM C3 CG334 -0.35 ! H23 |
|
|
ATOM O1 OG312 -0.37 ! | | (+)
|
|
ATOM H11 HGP5 0.25 ! H22-C2------N------O1 (-)
|
|
ATOM H12 HGP5 0.25 ! | |
|
|
ATOM H13 HGP5 0.25 ! H21 |
|
|
ATOM H21 HGP5 0.25 ! H11-C1-H13
|
|
ATOM H22 HGP5 0.25 ! |
|
|
ATOM H23 HGP5 0.25 ! H12
|
|
ATOM H31 HGP5 0.25
|
|
ATOM H32 HGP5 0.25
|
|
ATOM H33 HGP5 0.25
|
|
|
|
BOND N C1 N C2 N C3 N O1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IC C2 N C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C2 C1 *N C3 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C2 C1 *N O1 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC C3 N C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC O1 N C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
!IC C1 N O1 H41 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
!IC N H41 *O1 H42 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
!IC N H41 *O1 H43 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
RESI PHMK 0.000 ! C8H8O, phenyl methyl ketone, mcs
|
|
!RING 6 C3 C4 C5 C6 C7 C8
|
|
GROUP
|
|
ATOM C1 CG331 -0.23
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C2 CG2O5 0.36 ! H8 O2
|
|
ATOM O2 OG2D3 -0.47 ! | ||
|
|
ATOM C3 CG2R61 0.07 ! H7 C8 C2 H11
|
|
ATOM C4 CG2R61 -0.115 ! \ // \ / \ /
|
|
ATOM H4 HGR61 0.115 ! C7 C3 C1-H12
|
|
ATOM C5 CG2R61 -0.115 ! | || \
|
|
ATOM H5 HGR61 0.115 ! H6-C6 C4-H4 H13
|
|
ATOM C6 CG2R61 -0.115 ! \\ /
|
|
ATOM H6 HGR61 0.115 ! C5
|
|
ATOM C7 CG2R61 -0.115 ! |
|
|
ATOM H7 HGR61 0.115 ! H5
|
|
ATOM C8 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 C2 C2 O2
|
|
BOND C2 C3 C3 C4 C4 H4 C4 C5 C5 H5
|
|
BOND C5 C6 C6 H6 C6 C7 C7 H7 C7 C8 C8 H8 C8 C3
|
|
IMPR C2 C3 C1 O2
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C2 *C3 C4 0.0000 0.00 -180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 -180.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 -180.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C5 *C6 H6 0.0000 0.00 -180.00 0.00 0.0000
|
|
IC C8 C6 *C7 H7 0.0000 0.00 -180.00 0.00 0.0000
|
|
IC C7 C3 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PHEK 0.000 ! C9H10O, phenyl ethyl ketone, mcs
|
|
!RING 6 C4 C5 C6 C7 C8 C9
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C2 CG321 -0.17
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
ATOM C3 CG2O5 0.34 ! H9 O3
|
|
ATOM O3 OG2D3 -0.47 ! | ||
|
|
ATOM C4 CG2R61 0.12 ! H8 C9 C3 H21 H11
|
|
ATOM C5 CG2R61 -0.115 ! \ // \ / \ | /
|
|
ATOM H5 HGR61 0.115 ! C8 C4 C2-C1-H12
|
|
ATOM C6 CG2R61 -0.115 ! | || | \
|
|
ATOM H6 HGR61 0.115 ! H7-C7 C5-H5 H22 H13
|
|
ATOM C7 CG2R61 -0.115 ! \\ /
|
|
ATOM H7 HGR61 0.115 ! C6
|
|
ATOM C8 CG2R61 -0.115 ! |
|
|
ATOM H8 HGR61 0.115 ! H6
|
|
ATOM C9 CG2R61 -0.115
|
|
ATOM H9 HGR61 0.115
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 C2 C2 H21 C2 H22 C2 C3 C3 O3
|
|
BOND C3 C4 C4 C5 C5 H5 C5 C6 C6 H6 C6 C7 C7 H7
|
|
BOND C7 C8 C8 H8 C8 C9 C9 H9 C9 C4
|
|
IMPR C3 C4 C2 O3
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H11 C1 C2 C3 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 H21 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 O3 0.0000 0.00 -180.00 0.00 0.0000
|
|
IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C3 *C4 C5 0.0000 0.00 -180.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C4 *C9 H9 0.0000 0.00 -180.00 0.00 0.0000
|
|
|
|
RESI BEON 0.00 ! C4H6O, butenone (there can be only one), mcs & kevo
|
|
GROUP
|
|
ATOM C1 CG331 -0.23
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C2 CG2O5 0.38 ! H41 H3 O2 H11
|
|
ATOM O2 OG2D3 -0.46 ! \ | || /
|
|
ATOM C3 CG2DC1 -0.11 ! C4 = C3- C2 - C1 -H12
|
|
ATOM H3 HGA4 0.15 ! / \
|
|
ATOM C4 CG2DC3 -0.42 ! H42 H13
|
|
ATOM H41 HGA5 0.21
|
|
ATOM H42 HGA5 0.21
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 C2
|
|
BOND C2 O2 C2 C3 C3 H3 C3 C4
|
|
BOND C4 H41 C4 H42
|
|
IMPR C2 C3 C1 O2
|
|
!IMPR C3 C4 C2 H3 ! Just a test!
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H41 C3 *C4 H42 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI DMPR 0.00 ! C5H11NO, Dimethylpropanamide, mnoon
|
|
GROUP
|
|
ATOM C CG2O1 0.43 ! H33
|
|
ATOM O OG2D1 -0.52 ! |
|
|
ATOM N NG2S0 -0.35 ! O C3--H32
|
|
ATOM C1 CG321 -0.10 ! \\ / \
|
|
ATOM H11 HGA2 0.09 ! C---N H31
|
|
ATOM H12 HGA2 0.09 ! / \
|
|
ATOM C2 CG331 -0.09 ! H11--C1 C2--H23
|
|
ATOM H21 HGA3 0.09 ! / | / |
|
|
ATOM H22 HGA3 0.09 ! C4 H12 H21 H22
|
|
ATOM H23 HGA3 0.09 ! /|\
|
|
ATOM C3 CG331 -0.09 ! / | \
|
|
ATOM H31 HGA3 0.09 ! H41 H42 H43
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
GROUP
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 C4
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C C1 C N N C2 N C3
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
DOUBLE C O
|
|
IMPR C C1 N O
|
|
IC N C C1 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C C4 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C C4 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 N *C O 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C N C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C C3 *N C2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C N C2 H23 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N H23 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N H23 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C N C3 H33 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N H33 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N H33 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C C1 C4 H43 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI DMSO 0.00 ! C2H6OS, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz
|
|
GROUP
|
|
ATOM O1 OG2P1 -0.55
|
|
ATOM S2 SG3O3 0.31 ! charges: ML Strader, SE Feller, JPC-A106(6),1074(2002)
|
|
ATOM C3 CG331 -0.15
|
|
ATOM H4 HGA3 0.09 ! O1
|
|
ATOM H5 HGA3 0.09 ! ||
|
|
ATOM H6 HGA3 0.09 ! S2
|
|
ATOM C7 CG331 -0.15 ! / \
|
|
ATOM H8 HGA3 0.09 ! H4--C3 C7--H10
|
|
ATOM H9 HGA3 0.09 ! / | | \
|
|
ATOM H10 HGA3 0.09 ! H5 H6 H8 H9
|
|
|
|
BOND O1 S2 S2 C3 S2 C7
|
|
BOND C3 H4 C3 H5 C3 H6
|
|
BOND C7 H8 C7 H9 C7 H10
|
|
!IMPR S2 C3 C7 O1 ! Just a test!
|
|
IC C3 S2 C7 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S2 H8 *C7 H9 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S2 H8 *C7 H10 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C7 *S2 O1 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C7 S2 C3 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S2 H4 *C3 H5 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S2 H4 *C3 H6 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI MESO 0.00 ! C3H8OS, methylethylsulfoxide, xxwy & mnoon & kevo
|
|
GROUP
|
|
ATOM O OG2P1 -0.55
|
|
ATOM S SG3O3 0.31
|
|
ATOM C3 CG331 -0.15
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09 ! O H11
|
|
ATOM H33 HGA3 0.09 ! || /
|
|
ATOM C2 CG321 -0.06 ! S C1--H12
|
|
ATOM H21 HGA2 0.09 ! / \ / \
|
|
ATOM H22 HGA2 0.09 ! H31--C3 C2 H13
|
|
ATOM C1 CG331 -0.27 ! / | | \
|
|
ATOM H11 HGA3 0.09 ! H32 H33 H21 H22
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
|
|
BOND S C3 S C2
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C2 H21 C2 H22 C2 C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
DOUBLE O S
|
|
!IMPR S C2 C3 O ! Just a test!
|
|
IC C3 C2 *S O 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 S C3 H33 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H33 S *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H33 S *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 S C2 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 S *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 S *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC S C2 C1 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H13 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H13 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI AMDN 1.00 ! C2H7N2, amidinium cation, sz & pram
|
|
GROUP
|
|
ATOM C1 CG2N2 0.66
|
|
ATOM C2 CG331 -0.15 ! H3 H4 H5
|
|
ATOM H3 HGA3 0.09 ! \| /
|
|
ATOM H4 HGA3 0.09 ! C2
|
|
ATOM H5 HGA3 0.09 ! |
|
|
ATOM N6 NG2P1 -0.69 ! +) C1
|
|
ATOM H7 HGP2 0.40 ! // \
|
|
ATOM H8 HGP2 0.40 ! H7-N6 N9-H10
|
|
ATOM N9 NG2P1 -0.69 ! | |
|
|
ATOM H10 HGP2 0.40 ! H8 H11
|
|
ATOM H11 HGP2 0.40
|
|
|
|
BOND C1 C2 C2 H3 C2 H4 C2 H5
|
|
BOND C1 N6 N6 H7 N6 H8
|
|
BOND C1 N9 N9 H10 N9 H11
|
|
IMPR C1 N9 N6 C2 ! switched two inner atoms to pacify imptest2
|
|
IC N6 C1 C2 H3 0.0000 0.00 90.00 0.00 0.0000
|
|
IC C1 H3 *C2 H4 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 H3 *C2 H5 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N6 C2 *C1 N9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H7 N6 C1 N9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H7 C1 *N6 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H10 N9 C1 N6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H10 C1 *N9 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI BAMI 1.00 ! C7H9N2, benzamidinium cation, sz & pram
|
|
!RING 6 C1 C3 C5 C11 C9 C7
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
ATOM C7 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM C9 CG2R61 -0.115
|
|
ATOM H10 HGR61 0.115
|
|
GROUP
|
|
ATOM C11 CG2R61 0.19
|
|
ATOM C12 CG2N2 0.73
|
|
ATOM N13 NG2P1 -0.60
|
|
ATOM H14 HGP2 0.32
|
|
ATOM H15 HGP2 0.32
|
|
ATOM N16 NG2P1 -0.60
|
|
ATOM H17 HGP2 0.32
|
|
ATOM H18 HGP2 0.32
|
|
|
|
BOND C1 H2
|
|
BOND C1 C3 C3 H4 C3 C5 C5 H6
|
|
BOND C1 C7 C7 H8 C7 C9 C9 H10
|
|
BOND C11 C5 C11 C12 C11 C9
|
|
BOND C12 N13 N13 H14 N13 H15 C12 N16 N16 H17 N16 H18
|
|
IMPR C12 N16 N13 C11 ! switched two inner atoms to pacify imptest2
|
|
IC C1 C3 C5 C11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C5 C11 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C11 C9 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C11 C9 C7 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C7 C1 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C1 C3 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C3 *C1 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C5 *C3 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C11 *C5 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C7 *C9 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C1 *C7 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C9 *C11 C12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C11 C12 N13 0.0000 0.00 45.00 0.00 0.0000
|
|
IC N13 C11 *C12 N16 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C12 N13 H14 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H14 C12 *N13 H15 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C12 N16 H17 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H17 C12 *N16 H18 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PNTM 2.00 ! C19H26N4O2, 1,5-bis(p-Amidinophenoxy)pentane, Pentamidine, sz & pram
|
|
GROUP ! based on PENT, ETOB, PAMI/ARG,
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H2 HGA2 0.09
|
|
ATOM H3 HGA2 0.09 ! H11 H5 H2 H8 H32
|
|
ATOM C4 CG321 -0.18 ! \ | | | /
|
|
ATOM H5 HGA2 0.09 ! H12-C10-C4--C1--C7--C31-H33
|
|
ATOM H6 HGA2 0.09 ! / | | | \
|
|
ATOM C7 CG321 -0.18 ! O13 H6 H3 H9 O34
|
|
ATOM H8 HGA2 0.09 ! | |
|
|
ATOM H9 HGA2 0.09 ! H20-C19==C14 C35==C40-H41
|
|
GROUP ! / \ / \
|
|
ATOM C10 CG321 -0.01 ! H22-C21 C15-H16 H37-C36 C42-H43
|
|
ATOM H11 HGA2 0.09 ! \\ // \\ //
|
|
ATOM H12 HGA2 0.09 ! C23--C17-H18 H39-C38--C44
|
|
ATOM O13 OG301 -0.39 ! / \
|
|
ATOM C14 CG2R61 0.22 ! (+) C24 C45 (+)
|
|
GROUP ! // \ / \\
|
|
ATOM C15 CG2R61 -0.115 ! H29-N28 N25-H26 H47-N46 N49-H50
|
|
ATOM H16 HGR61 0.115 ! | | | |
|
|
ATOM C17 CG2R61 -0.115 ! H30 H27 H48 H51
|
|
ATOM H18 HGR61 0.115
|
|
ATOM C19 CG2R61 -0.115
|
|
ATOM H20 HGR61 0.115
|
|
ATOM C21 CG2R61 -0.115
|
|
ATOM H22 HGR61 0.115
|
|
GROUP ! one positive charge on this group which is from PAMI
|
|
ATOM C23 CG2R61 0.19
|
|
ATOM C24 CG2N2 0.73
|
|
ATOM N25 NG2P1 -0.60
|
|
ATOM H26 HGP2 0.32
|
|
ATOM H27 HGP2 0.32
|
|
ATOM N28 NG2P1 -0.60
|
|
ATOM H29 HGP2 0.32
|
|
ATOM H30 HGP2 0.32
|
|
GROUP ! This group is from ETOB
|
|
ATOM C31 CG321 -0.01
|
|
ATOM H32 HGA2 0.09
|
|
ATOM H33 HGA2 0.09
|
|
ATOM O34 OG301 -0.39
|
|
ATOM C35 CG2R61 0.22
|
|
GROUP
|
|
ATOM C36 CG2R61 -0.115
|
|
ATOM H37 HGR61 0.115
|
|
ATOM C38 CG2R61 -0.115
|
|
ATOM H39 HGR61 0.115
|
|
ATOM C40 CG2R61 -0.115
|
|
ATOM H41 HGR61 0.115
|
|
ATOM C42 CG2R61 -0.115
|
|
ATOM H43 HGR61 0.115
|
|
GROUP ! one positive charge on this group (PAMI)
|
|
ATOM C44 CG2R61 0.19
|
|
ATOM C45 CG2N2 0.73
|
|
ATOM N46 NG2P1 -0.60
|
|
ATOM H47 HGP2 0.32
|
|
ATOM H48 HGP2 0.32
|
|
ATOM N49 NG2P1 -0.60
|
|
ATOM H50 HGP2 0.32
|
|
ATOM H51 HGP2 0.32
|
|
|
|
BOND C1 H2 C1 H3 C1 C4 C4 H5 C4 H6 C1 C7 C7 H8 C7 H9
|
|
BOND C4 C10 C10 H11 C10 H12 C10 O13 O13 C14
|
|
BOND C14 C15 C15 H16 C15 C17 C17 H18
|
|
BOND C14 C19 C19 H20 C19 C21 C21 H22
|
|
BOND C17 C23 C21 C23 C23 C24 C24 N25 C24 N28
|
|
BOND N25 H26 N25 H27 N28 H29 N28 H30
|
|
BOND C7 C31 C31 H32 C31 H33 C31 O34 O34 C35
|
|
BOND C35 C36 C36 H37 C36 C38 C38 H39
|
|
BOND C35 C40 C40 H41 C40 C42 C42 H43
|
|
BOND C38 C44 C42 C44 C44 C45 C45 N46 C45 N49
|
|
BOND N46 H47 N46 H48 N49 H50 N49 H51
|
|
IMPR C24 N28 N25 C23 ! switched two inner atoms to pacify imptest2
|
|
IMPR C45 N49 N46 C44 ! switched two inner atoms to pacify imptest2
|
|
IC C10 C4 C1 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O13 C10 C4 C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 O13 C10 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 O13 C14 C15 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C1 C7 C31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C7 C31 O34 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C31 O34 C35 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C31 O34 C35 C36 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C7 *C1 H2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C7 *C1 H3 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C10 *C4 H5 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C10 *C4 H6 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O13 C4 *C10 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O13 C4 *C10 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C31 C1 *C7 H8 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C31 C1 *C7 H9 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C7 O34 *C31 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C7 O34 *C31 H33 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C14 C15 C17 C23 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C15 C17 C23 C21 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C17 C23 C21 C19 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C23 C21 C19 C14 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C21 C19 C14 C15 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C19 C14 C15 C17 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C14 C17 *C15 H16 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C15 C23 *C17 H18 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C17 C21 *C23 C24 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C23 C19 *C21 H22 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C21 C14 *C19 H20 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C19 C15 *C14 O13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C17 C23 C24 N25 0.0000 0.00 45.00 0.00 0.0000
|
|
IC C23 N25 *C24 N28 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C23 C24 N25 H26 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C24 H26 *N25 H27 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C23 C24 N28 H29 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C24 H29 *N28 H30 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C35 C36 C38 C44 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C36 C38 C44 C42 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C38 C44 C42 C40 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C44 C42 C40 C35 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C42 C40 C35 C36 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C40 C35 C36 C38 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C35 C38 *C36 H37 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C36 C44 *C38 H39 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C38 C42 *C44 C45 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C44 C40 *C42 H43 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C42 C35 *C40 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C40 C36 *C35 O34 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C38 C44 C45 N46 0.0000 0.00 45.00 0.00 0.0000
|
|
IC C44 N46 *C45 N49 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C44 C45 N46 H47 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C45 H47 *N46 H48 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C44 C45 N49 H50 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C45 H50 *N49 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI MHYO 0.000 ! C4H4N2O2, 5-methylenehydantoin, xxwy
|
|
!RING 5 N1 C2 N3 C4 C5
|
|
GROUP
|
|
ATOM N1 NG2R53 -0.18 ! H3 O2
|
|
ATOM C2 CG2R53 0.25 ! \ //
|
|
ATOM O2 OG2D1 -0.43 ! N3----C2
|
|
ATOM N3 NG2R53 -0.25 ! | |
|
|
ATOM H3 HGP1 0.35 ! C4 N1
|
|
ATOM C4 CG2R53 0.26 ! // \ / \
|
|
ATOM O4 OG2D1 -0.41 ! O4 C5 H1
|
|
ATOM C5 CG251O 0.09 ! ||
|
|
ATOM C6 CG2DC3 -0.45 ! C6
|
|
ATOM H61 HGA5 0.23 ! / \
|
|
ATOM H62 HGA5 0.23 ! H61 H62
|
|
ATOM H1 HGP1 0.31
|
|
|
|
BOND N1 C2 C2 N3 N3 C4 C4 C5
|
|
BOND C5 N1 C2 O2 N3 H3 C4 O4
|
|
BOND C5 C6 C6 H61 C6 H62 N1 H1
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 N3 C2 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 N1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C6 H61 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI OIHY 0.000 ! BR2C29H27N5O11, 5-(oxindol-3-ylidene)hydantoin (aka. 3-(hydantoin-5-ylidene)oxindol), xxwy
|
|
!RING 5 N1 C2 N3 C4 C5
|
|
!RING 5 C6 C7 N8 C9 C14
|
|
!RING 6 C9 C10 C11 C12 C13 C14
|
|
ATOM N1 NG2R53 -0.18
|
|
ATOM H1 HGP1 0.31
|
|
ATOM C2 CG2R53 0.25
|
|
ATOM O2 OG2D1 -0.43
|
|
ATOM N3 NG2R53 -0.25 ! H3 O2
|
|
ATOM H3 HGP1 0.35 ! \ //
|
|
ATOM C4 CG2R53 0.26 ! N3----C2
|
|
ATOM O4 OG2D1 -0.41 ! | |
|
|
ATOM C5 CG251O 0.10 ! O4==C4 N1
|
|
ATOM C6 CG25C1 -0.09 ! \ / \
|
|
ATOM C7 CG2R53 0.67 ! H13 C5 H1
|
|
ATOM O7 OG2D1 -0.57 ! | ||
|
|
ATOM N8 NG2R51 -0.45 ! C13 C6 O7
|
|
ATOM H8 HGP1 0.32 ! // \ / \ //
|
|
ATOM C9 CG2RC0 0.25 ! H12--C12 C14 C7
|
|
ATOM C10 CG2R61 -0.34 ! | || |
|
|
ATOM H10 HGR61 0.24 ! H11--C11 C9----N8
|
|
ATOM C11 CG2R61 -0.20 ! \\ / \
|
|
ATOM H11 HGR61 0.22 ! C10 H8
|
|
ATOM C12 CG2R61 -0.23 ! |
|
|
ATOM H12 HGR61 0.21 ! H10
|
|
ATOM C13 CG2R61 -0.32
|
|
ATOM H13 HGR61 0.28
|
|
ATOM C14 CG2RC0 0.01
|
|
|
|
BOND N1 C2 C2 N3 N3 C4 C4 C5
|
|
BOND C5 N1 C2 O2 N3 H3 C4 O4
|
|
BOND C5 C6 N1 H1
|
|
BOND C6 C7 C7 N8 N8 C9 C9 C10 C10 C11
|
|
BOND C11 C12 C12 C13 C13 C14 C14 C6 C9 C14
|
|
BOND C7 O7 N8 H8 C10 H10 C11 H11 C12 H12
|
|
BOND C13 H13
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 O4
|
|
IMPR C7 C6 N8 O7
|
|
IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 N3 C2 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 N1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C7 *C6 C14 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C6 C14 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C14 C9 N8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C9 *C14 C13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 N8 *C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C14 C13 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N8 C6 *C7 O7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C7 *N8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C13 C11 *C12 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 C12 *C13 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
PRES B5H6 -1.94 ! BCL6 inhibitor 57-6, hydantoin analog, Chirality ~ L-Asp, xxwy
|
|
DELETE ATOM H12 ! O33A (-)
|
|
DELETE ATOM H3 ! |
|
|
!GROUP ! (-) O34A H32A C33--O33B
|
|
ATOM C11 CG2R61 -0.14 ! | \ /
|
|
ATOM H11 HGR62 0.25 ! O34B--C34 C32
|
|
ATOM C12 CG2R61 -0.19 ! \ / \
|
|
ATOM BR2 BRGR1 -0.01 ! C31 H32B O2
|
|
ATOM C13 CG2R61 -0.26 ! / \ //
|
|
ATOM H13 HGR62 0.31 ! H31 N3----C2
|
|
!GROUP ! | |
|
|
ATOM N3 NG2R53 -0.06 ! O4==C4 N1
|
|
ATOM C31 CG311 -0.03 ! \ / \
|
|
ATOM H31 HGA1 0.09 ! H13 C5 H1
|
|
ATOM C32 CG321 -0.28 ! | ||
|
|
ATOM H32A HGA2 0.09 ! C13 C6 O7
|
|
ATOM H32B HGA2 0.09 ! // \ / \ //
|
|
ATOM C33 CG2O3 0.62 ! Br2--C12 C14 C7
|
|
ATOM O33A OG2D2 -0.76 ! | || |
|
|
ATOM O33B OG2D2 -0.76 ! H11--C11 C9----N8
|
|
ATOM C34 CG2O3 0.62 ! \\ / \
|
|
ATOM O34A OG2D2 -0.76 ! C10 H8
|
|
ATOM O34B OG2D2 -0.76 ! |
|
|
! H10
|
|
BOND C12 BR2
|
|
BOND N3 C31 C31 C32 C32 C33 C31 C34
|
|
BOND C33 O33A C33 O33B C34 O34A C34 O34B
|
|
BOND C31 H31 C32 H32A C32 H32B
|
|
IMPR C34 O34A O34B C31
|
|
IMPR C33 O33A O33B C32
|
|
IC C13 C11 *C12 BR2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 C31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 N3 C31 C32 0.0000 0.00 -120.00 0.00 0.0000 !-120
|
|
IC N3 C31 C32 C33 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C32 *C31 C34 0.0000 0.00 -120.00 0.00 0.0000 !Chirality ~ L-Asp
|
|
IC N3 C32 *C31 H31 0.0000 0.00 120.00 0.00 0.0000 !Chirality ~ L-Asp
|
|
IC C31 C33 *C32 H32A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C31 C33 *C32 H32B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C31 C32 C33 O33A 0.0000 0.00 150.00 0.00 0.0000
|
|
IC C32 O33A *C33 O33B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C31 C34 O34A 0.0000 0.00 90.00 0.00 0.0000
|
|
IC C31 O34A *C34 O34B 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
PRES B5HE 0.06 ! BCL6 inhibitor 57-6, hydantoin analog ethyl- ester, Chirality ~ L-Asp, xxwy
|
|
DELETE ATOM H12
|
|
DELETE ATOM H3
|
|
!GROUP ! H35A H35B
|
|
ATOM C11 CG2R61 -0.14 ! \ /
|
|
ATOM H11 HGR62 0.25 ! O33A C35 H36C
|
|
ATOM C12 CG2R61 -0.19 ! || / \ /
|
|
ATOM BR2 BRGR1 -0.01 ! H38B H38A O34A H32A C33--O33B C36
|
|
ATOM C13 CG2R61 -0.26 ! \ / || \ / / \
|
|
ATOM H13 HGR62 0.31 ! C38 O34B--C34 C32 H36A H36B
|
|
!GROUP ! / \ / \ / \
|
|
ATOM N3 NG2R53 -0.06 ! H38C C37-H37A C31 H32B O2
|
|
ATOM C31 CG311 0.03 ! / / \ //
|
|
ATOM H31 HGA1 0.09 ! H37B H31 N3----C2
|
|
ATOM C32 CG321 -0.22 ! | |
|
|
ATOM H32A HGA2 0.09 ! O4==C4 N1
|
|
ATOM H32B HGA2 0.09 ! \ / \
|
|
ATOM C33 CG2O2 0.90 ! H13 C5 H1
|
|
ATOM O33A OG2D1 -0.63 ! | ||
|
|
ATOM O33B OG302 -0.49 ! C13 C6 O7
|
|
ATOM C34 CG2O2 0.90 ! // \ / \ //
|
|
ATOM O34A OG2D1 -0.63 ! Br2--C12 C14 C7
|
|
ATOM O34B OG302 -0.49 ! | || |
|
|
ATOM C35 CG321 0.08 ! H11--C11 C9----N8
|
|
ATOM H35A HGA2 0.09 ! \\ / \
|
|
ATOM H35B HGA2 0.09 ! C10 H8
|
|
ATOM C36 CG331 -0.27 ! |
|
|
ATOM H36A HGA3 0.09 ! H10
|
|
ATOM H36B HGA3 0.09
|
|
ATOM H36C HGA3 0.09
|
|
ATOM C37 CG321 0.08
|
|
ATOM H37A HGA2 0.09
|
|
ATOM H37B HGA2 0.09
|
|
ATOM C38 CG331 -0.27
|
|
ATOM H38A HGA3 0.09
|
|
ATOM H38B HGA3 0.09
|
|
ATOM H38C HGA3 0.09
|
|
|
|
BOND C12 BR2
|
|
BOND N3 C31 C31 C32 C32 C33 C31 C34
|
|
BOND C33 O33A C33 O33B C34 O34A C34 O34B
|
|
BOND C31 H31 C32 H32A C32 H32B
|
|
BOND C35 O33B C35 C36 C37 O34B C37 C38
|
|
BOND C35 H35A C35 H35B C36 H36A C36 H36B
|
|
BOND C36 H36C C37 H37A C37 H37B C38 H38A
|
|
BOND C38 H38B C38 H38C
|
|
IMPR C34 C31 O34A O34B
|
|
IMPR C33 C32 O33A O33B
|
|
IC C13 C11 *C12 BR2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 C31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 N3 C31 C32 0.0000 0.00 -120.00 0.00 0.0000 !-120
|
|
IC N3 C31 C32 C33 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C32 *C31 C34 0.0000 0.00 -120.00 0.00 0.0000 !Chirality ~ L-Asp
|
|
IC N3 C32 *C31 H31 0.0000 0.00 120.00 0.00 0.0000 !Chirality ~ L-Asp
|
|
IC C31 C33 *C32 H32A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C31 C33 *C32 H32B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C31 C32 C33 O33A 0.0000 0.00 150.00 0.00 0.0000
|
|
IC C32 O33A *C33 O33B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C31 C34 O34A 0.0000 0.00 90.00 0.00 0.0000
|
|
IC C31 O34A *C34 O34B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C32 C33 O33B C35 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C33 O33B C35 C36 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O33B C36 *C35 H35A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O33B C36 *C35 H35B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O33B C35 C36 H36A 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C35 H36A *C36 H36B 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C35 H36A *C36 H36C 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C31 C34 O34B C37 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C34 O34B C37 C38 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O34B C38 *C37 H37A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O34B C38 *C37 H37B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O34B C37 C38 H38A 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C37 H38A *C38 H38B 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C37 H38A *C38 H38C 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI MOET 0.00 ! C3H6O, Methoxyethene, xxwy
|
|
GROUP
|
|
ATOM C1 CG2D2 -0.53
|
|
ATOM H11 HGA5 0.23
|
|
ATOM H12 HGA5 0.23 ! H41
|
|
ATOM C2 CG2D1O -0.14 ! /
|
|
ATOM H21 HGA4 0.21 ! H11 O3---C4--H42
|
|
ATOM O3 OG301 -0.28 ! \ / \
|
|
ATOM C4 CG331 0.01 ! C1==C2 H43
|
|
ATOM H41 HGA3 0.09 ! / \
|
|
ATOM H42 HGA3 0.09 ! H12 H21
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 O3 O3 C4 C1 H11
|
|
BOND C1 H12 C2 H21 C4 H41 C4 H42 C4 H43
|
|
IMPR C2 C1 O3 H21
|
|
IC C1 C2 O3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O3 C2 C1 H11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 H11 *C1 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 O3 *C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 O3 C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O3 H41 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O3 H41 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI MOBU 0.00 ! C5H8O, 1-Methoxy-1,3-butadiene, CAS Num: 10034-09-0, xxwy
|
|
GROUP
|
|
ATOM C1 CG2D1O -0.14
|
|
ATOM H11 HGA4 0.21 ! H1
|
|
ATOM C2 CG2DC1 -0.30 ! /
|
|
ATOM H21 HGA4 0.23 ! H21 O1---C--H2
|
|
ATOM O1 OG301 -0.28 ! \ / \
|
|
ATOM C CG331 0.01 ! H41 C2==C1 H3
|
|
ATOM H1 HGA3 0.09 ! \ / \
|
|
ATOM H2 HGA3 0.09 ! C4==C3 H11
|
|
ATOM H3 HGA3 0.09 ! / \
|
|
ATOM C3 CG2DC2 -0.15 ! H42 H31
|
|
ATOM H31 HGA4 0.15
|
|
ATOM C4 CG2DC3 -0.42
|
|
ATOM H41 HGA5 0.21
|
|
ATOM H42 HGA5 0.21
|
|
BOND C1 C2 C1 O1 O1 C C1 H11
|
|
BOND C2 H21 C H1 C H2 C H3
|
|
BOND C2 C3 C3 C4 C3 H31 C4 H41 C4 H42
|
|
IMPR C1 C2 O1 H11
|
|
IC C2 C1 O1 C 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 O1 *C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 H41 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 H41 *C4 H42 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 O1 C H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 H1 *C H2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 H1 *C H3 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI BSAM 0.00 ! C6H7NO2S, Benzenesulfonamide, CAS Num: 98-10-2, xxwy
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HD2 HGR61 0.115 ! | __ |
|
|
ATOM CE2 CG2R61 -0.115 ! CD1--CE1 O11 H21
|
|
ATOM HE2 HGR61 0.115 ! / \ || /
|
|
ATOM CZ CG2R61 0.24 ! HG--CG CZ--S1--N2
|
|
ATOM S1 SG3O2 0.61 ! \\ // || \
|
|
ATOM O11 OG2P1 -0.42 ! CD2--CE2 O12 H22
|
|
ATOM O12 OG2P1 -0.42 ! | |
|
|
ATOM N2 NG321 -0.77 ! HD2 HE2
|
|
ATOM H21 HGP1 0.38
|
|
ATOM H22 HGP1 0.38
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2
|
|
BOND CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 H22
|
|
IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CE2 *CZ S1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CZ S1 N2 0.0000 0.0000 90.0000 0.0000 0.0000
|
|
IC CZ N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CZ N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC CZ S1 N2 H21 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC S1 H21 *N2 H22 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
|
|
RESI MSAM 0.00 ! CH5NO2S, Methanesulfonamide, CAS Num: 3144-09-0, xxwy
|
|
GROUP
|
|
ATOM C3 CG331 -0.07
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09 ! H31 O11 H21
|
|
ATOM S1 SG3O2 0.65 ! \ || /
|
|
ATOM O11 OG2P1 -0.42 ! H32--C3--S1--N2
|
|
ATOM O12 OG2P1 -0.42 ! / || \
|
|
ATOM N2 NG321 -0.77 ! H33 O12 H22
|
|
ATOM H21 HGP1 0.38
|
|
ATOM H22 HGP1 0.38
|
|
|
|
BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 H22
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IC C3 S1 N2 H21 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC S1 H21 *N2 H22 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC N2 S1 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC S1 H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC S1 H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
|
|
RESI MMSM 0.00 ! C2H7NO2S, N-Methylmethanesulfonamide, xxwy
|
|
GROUP
|
|
ATOM C3 CG331 -0.05
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09 ! H31 O11 H21
|
|
ATOM S1 SG3O2 0.60 ! \ || /
|
|
ATOM O11 OG2P1 -0.42 ! H32--C3--S1--N2 H41
|
|
ATOM O12 OG2P1 -0.42 ! / || \ /
|
|
ATOM N2 NG311 -0.57 ! H33 O12 C4--H42
|
|
ATOM H21 HGP1 0.35 ! \
|
|
ATOM C4 CG331 -0.03 ! H43
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4
|
|
BOND C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43
|
|
IC C3 S1 N2 C4 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC S1 C4 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC N2 S1 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC S1 H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC S1 H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC S1 N2 C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N2 H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N2 H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
RESI EESM 0.00 ! C4H11NO2S, N-Ethylethanesulfonamide, xxwy
|
|
GROUP
|
|
ATOM C3 CG321 0.04
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM S1 SG3O2 0.60
|
|
ATOM O11 OG2P1 -0.42
|
|
ATOM O12 OG2P1 -0.42
|
|
ATOM N2 NG311 -0.57
|
|
ATOM H21 HGP1 0.35 ! H51 H31 O11 H21 H41 H61
|
|
ATOM C4 CG321 0.06 ! | | || | | |
|
|
ATOM H41 HGA2 0.09 ! H52--C5--C3--S1--N2--C4--C6--H62
|
|
ATOM H42 HGA2 0.09 ! | | || | |
|
|
ATOM C5 CG331 -0.27 ! H53 H32 O12 H42 H63
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
ATOM C6 CG331 -0.27
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
|
|
BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4
|
|
BOND C3 H31 C3 H32 C3 C5 C4 H41 C4 H42 C4 C6
|
|
BOND C5 H51 C5 H52 C5 H53 C6 H61 C6 H62 C6 H63
|
|
IC C3 S1 N2 C4 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC S1 C4 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC N2 S1 C3 C5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC S1 C5 *C3 H31 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC S1 C5 *C3 H32 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC S1 N2 C4 C6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N2 C6 *C4 H41 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC N2 C6 *C4 H42 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC S1 C3 C5 H51 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C3 H51 *C5 H52 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C3 H51 *C5 H53 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC N2 C4 C6 H61 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C4 H61 *C6 H62 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C4 H61 *C6 H63 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
RESI MBSM 0.00 ! C7H9NO2S, N-Methylbenzenesulfonamide, xxwy
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115 ! HD1 HE1
|
|
ATOM HD2 HGR61 0.115 ! | __ |
|
|
ATOM CE2 CG2R61 -0.115 ! CD1--CE1 O11 H21 H31
|
|
ATOM HE2 HGR61 0.115 ! / \ || | /
|
|
ATOM CZ CG2R61 0.24 ! HG--CG CZ--S1--N2--C3--H32
|
|
ATOM S1 SG3O2 0.58 ! \\ // || \
|
|
ATOM O11 OG2P1 -0.42 ! CD2--CE2 O12 H33
|
|
ATOM O12 OG2P1 -0.42 ! | |
|
|
ATOM N2 NG311 -0.57 ! HD2 HE2
|
|
ATOM H21 HGP1 0.35
|
|
ATOM C3 CG331 -0.03
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2
|
|
BOND CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C3
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CE2 *CZ S1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CZ S1 N2 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CZ N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CZ N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC CZ S1 N2 C3 0.0000 0.0000 -80.0000 0.0000 0.0000
|
|
IC S1 C3 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC S1 N2 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC H31 N2 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC H31 N2 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
|
|
RESI PMSM 0.00 ! C7H9NO2S, N-Phenylmethanesulfonamide, xxwy
|
|
GROUP
|
|
ATOM C3 CG331 -0.03
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
ATOM S1 SG3O2 0.42
|
|
ATOM O11 OG2P1 -0.36
|
|
ATOM O12 OG2P1 -0.36 ! H51 H61
|
|
ATOM N2 NG311 -0.48 ! | __ |
|
|
ATOM H21 HGP1 0.33 ! H31 O11 H21 C51--C61
|
|
ATOM C4 CG2R61 0.21 ! \ || | / \
|
|
ATOM C51 CG2R61 -0.115 ! H32--C3--S1--N2--C4 C7--H7
|
|
ATOM H51 HGR61 0.115 ! / || \\ //
|
|
ATOM C52 CG2R61 -0.115 ! H33 O12 C52--C62
|
|
ATOM H52 HGR61 0.115 ! | |
|
|
ATOM C61 CG2R61 -0.115 ! H52 H62
|
|
ATOM H61 HGR61 0.115
|
|
ATOM C62 CG2R61 -0.115
|
|
ATOM H62 HGR61 0.115
|
|
ATOM C7 CG2R61 -0.115
|
|
ATOM H7 HGR61 0.115
|
|
|
|
BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C4 C51 C4 C52 C51 C61 C52 C62 C7 C61 C7 C62
|
|
BOND C51 H51 C52 H52 C61 H61 C62 H62 C7 H7
|
|
IC C3 S1 N2 C4 0.0000 0.0000 50.0000 0.0000 0.0000
|
|
IC S1 C4 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC N2 S1 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC S1 H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC S1 H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC S1 N2 C4 C51 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC N2 C51 *C4 C52 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C52 C4 C51 C61 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C51 C4 C52 C62 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C4 C51 C61 C7 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C4 C61 *C51 H51 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C4 C62 *C52 H52 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C7 C51 *C61 H61 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C7 C52 *C62 H62 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C61 C62 *C7 H7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI PBSM 0.00 ! C12H11NO2S, N-Phenylbenzenesulfonamide, CAS Num: 1678-25-7, xxwy
|
|
GROUP
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115 ! HD1 HE1 H41 H51
|
|
ATOM CZ CG2R61 0.23 ! | __ | | __ |
|
|
ATOM S1 SG3O2 0.58 ! CD1--CE1 O11 H21 C41--C51
|
|
ATOM O11 OG2P1 -0.40 ! / \ || | / \
|
|
ATOM O12 OG2P1 -0.40 ! HG--CG CZ--S1--N2--C3 C6--H6
|
|
ATOM N2 NG311 -0.57 ! \\ // || \\ //
|
|
ATOM H21 HGP1 0.32 ! CD2--CE2 O12 C42--C52
|
|
ATOM C3 CG2R61 0.24 ! | | | |
|
|
ATOM C41 CG2R61 -0.115 ! HD2 HE2 H42 H52
|
|
ATOM H41 HGR61 0.115
|
|
ATOM C42 CG2R61 -0.115
|
|
ATOM H42 HGR61 0.115
|
|
ATOM C51 CG2R61 -0.115
|
|
ATOM H51 HGR61 0.115
|
|
ATOM C52 CG2R61 -0.115
|
|
ATOM H52 HGR61 0.115
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2
|
|
BOND CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C3
|
|
BOND C3 C41 C3 C42 C41 C51 C42 C52 C6 C51 C6 C52
|
|
BOND C41 H41 C42 H42 C51 H51 C52 H52 C6 H6
|
|
IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE1 CE2 *CZ S1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC CE2 CZ S1 N2 0.0000 0.0000 90.0000 0.0000 0.0000
|
|
IC CZ N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC CZ N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000
|
|
IC CZ S1 N2 C3 0.0000 0.0000 50.0000 0.0000 0.0000
|
|
IC S1 C3 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000
|
|
IC S1 N2 C3 C41 0.0000 0.0000 -110.0000 0.0000 0.0000
|
|
IC N2 C41 *C3 C42 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C42 C3 C41 C51 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C41 C3 C42 C52 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C3 C41 C51 C6 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C3 C51 *C41 H41 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C3 C52 *C42 H42 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C41 *C51 H51 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C42 *C52 H52 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C51 C52 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI MMST 0.00 ! C2H6O3S, Methyl methanesulfonate, CAS Num: 66-27-3, xxwy
|
|
GROUP
|
|
ATOM S1 SG3O2 0.24
|
|
ATOM C2 CG331 0.05
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09 ! O3 O4
|
|
ATOM H23 HGA3 0.09 ! \\ //
|
|
ATOM O3 OG2P1 -0.32 ! S1 H61
|
|
ATOM O4 OG2P1 -0.32 ! / \ /
|
|
ATOM O5 OG303 -0.24 ! H21--C2 O5---C6--H62
|
|
ATOM C6 CG331 0.05 ! / | \
|
|
ATOM H61 HGA3 0.09 ! H22 H23 H63
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
|
|
BOND S1 C2 C2 H21 C2 H22 C2 H23
|
|
BOND S1 O3 S1 O4 S1 O5
|
|
BOND O5 C6 C6 H61 C6 H62 C6 H63
|
|
IC C2 O5 *S1 O3 0.0000 0.00 113.00 0.00 0.0000
|
|
IC C2 O5 *S1 O4 0.0000 0.00 -113.00 0.00 0.0000
|
|
IC O5 S1 C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H21 S1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 S1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 S1 O5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 O5 C6 H61 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H61 O5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H61 O5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI MSNA -1.00 ! CH3O3S, methyl sulfonate, xhe
|
|
GROUP
|
|
ATOM S SG3O1 0.73 ! O1
|
|
ATOM O1 OG2P1 -0.55 ! |
|
|
ATOM O2 OG2P1 -0.55 ! O2---S---O3
|
|
ATOM O3 OG2P1 -0.55 ! |
|
|
ATOM C1 CG331 -0.35 ! |
|
|
ATOM H11 HGA3 0.09 ! H11-C1-H12
|
|
ATOM H12 HGA3 0.09 ! |
|
|
ATOM H13 HGA3 0.09 ! H13
|
|
|
|
BOND S O1 S O2 S O3
|
|
BOND S C1 C1 H11 C1 H12
|
|
BOND C1 H13
|
|
ACCEPTOR O1 S
|
|
ACCEPTOR O2 S
|
|
ACCEPTOR O3 S
|
|
IC H13 C1 S O1 0.0 0.00 180.00 0.0 0.0
|
|
IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0
|
|
IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0
|
|
IC S H13 *C1 H11 0.0 0.00 120.00 0.0 0.0
|
|
IC S H13 *C1 H12 0.0 0.00 -120.00 0.0 0.0
|
|
|
|
RESI ESNA -1.00 ! C2H5O3S, ethyl sulfonate, xhe
|
|
GROUP
|
|
ATOM S SG3O1 0.73 ! O1
|
|
ATOM O1 OG2P1 -0.55 ! |
|
|
ATOM O2 OG2P1 -0.55 ! O2---S---O3
|
|
ATOM O3 OG2P1 -0.55 ! |
|
|
ATOM C1 CG321 -0.26 ! |
|
|
ATOM H11 HGA2 0.09 ! H11-C1-H12
|
|
ATOM H12 HGA2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C2 CG331 -0.27 ! H21-C2-H22
|
|
ATOM H21 HGA3 0.09 ! |
|
|
ATOM H22 HGA3 0.09 ! |
|
|
ATOM H23 HGA3 0.09 ! H23
|
|
|
|
BOND S O1 S O2 S O3
|
|
BOND S C1 C1 H11 C1 H12
|
|
BOND C1 C2 C2 H21 C2 H22
|
|
BOND C2 H23
|
|
ACCEPTOR O1 S
|
|
ACCEPTOR O2 S
|
|
ACCEPTOR O3 S
|
|
IC C2 C1 S O1 0.0 0.00 180.00 0.0 0.0
|
|
IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0
|
|
IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0
|
|
IC S C2 *C1 H11 0.0 0.00 120.00 0.0 0.0
|
|
IC S C2 *C1 H12 0.0 0.00 -120.00 0.0 0.0
|
|
IC S C1 C2 H23 0.0 0.00 180.00 0.0 0.0
|
|
IC C1 H23 *C2 H21 0.0 0.00 120.00 0.0 0.0
|
|
IC C1 H23 *C2 H22 0.0 0.00 -120.00 0.0 0.0
|
|
|
|
RESI PSNA -1.00 ! C3H7O3S, propyl sulfonate, xhe
|
|
GROUP
|
|
ATOM S SG3O1 0.73 ! O1
|
|
ATOM O1 OG2P1 -0.55 ! |
|
|
ATOM O2 OG2P1 -0.55 ! O2---S---O3
|
|
ATOM O3 OG2P1 -0.55 ! |
|
|
ATOM C1 CG321 -0.26 ! |
|
|
ATOM H11 HGA2 0.09 ! H11-C1-H12
|
|
ATOM H12 HGA2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C2 CG321 -0.18 ! H21-C2-H22
|
|
ATOM H21 HGA2 0.09 ! |
|
|
ATOM H22 HGA2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C3 CG331 -0.27 ! H31-C3-H32
|
|
ATOM H31 HGA3 0.09 ! |
|
|
ATOM H32 HGA3 0.09 ! |
|
|
ATOM H33 HGA3 0.09 ! H33
|
|
|
|
BOND S O1 S O2 S O3
|
|
BOND S C1 C1 H11 C1 H12
|
|
BOND C1 C2 C2 H21 C2 H22
|
|
BOND C2 C3 C3 H31 C3 H32
|
|
BOND C3 H33
|
|
ACCEPTOR O1 S
|
|
ACCEPTOR O2 S
|
|
ACCEPTOR O3 S
|
|
IC C2 C1 S O1 0.0 0.00 180.00 0.0 0.0
|
|
IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0
|
|
IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0
|
|
IC S C2 *C1 H11 0.0 0.00 120.00 0.0 0.0
|
|
IC S C2 *C1 H12 0.0 0.00 -120.00 0.0 0.0
|
|
IC S C1 C2 C3 0.0 0.00 180.00 0.0 0.0
|
|
IC C1 C3 *C2 H21 0.0 0.00 120.00 0.0 0.0
|
|
IC C1 C3 *C2 H22 0.0 0.00 -120.00 0.0 0.0
|
|
IC C1 C2 C3 H31 0.0 0.00 180.00 0.0 0.0
|
|
IC C2 H31 *C3 H32 0.0 0.00 120.00 0.0 0.0
|
|
IC C2 H31 *C3 H33 0.0 0.00 -120.00 0.0 0.0
|
|
|
|
RESI DMSN 0.00 ! C2H6O2S, dimethyl sulfone, xhe
|
|
GROUP
|
|
ATOM S SG3O2 0.14
|
|
ATOM O1 OG2P1 -0.36 ! H31
|
|
ATOM O2 OG2P1 -0.36 ! |
|
|
ATOM C3 CG331 0.02 ! H32-C3-H33
|
|
ATOM H31 HGA3 0.09 ! |
|
|
ATOM H32 HGA3 0.09 ! O1=S=O2
|
|
ATOM H33 HGA3 0.09 ! |
|
|
ATOM C4 CG331 0.02 ! H42-C4-H43
|
|
ATOM H41 HGA3 0.09 ! |
|
|
ATOM H42 HGA3 0.09 ! H41
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND S O1 S O2 S C3 S C4
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
ACCEPTOR O1 S
|
|
ACCEPTOR O2 S
|
|
IC C3 C4 *S O1 0.00 0.0000 120.0 0.00 0.00
|
|
IC C3 C4 *S O2 0.00 0.0000 -120.0 0.00 0.00
|
|
IC C4 S C3 H31 0.00 0.0000 180.000 0.00 0.00
|
|
IC S H31 *C3 H32 0.00 0.0000 120.000 0.00 0.00
|
|
IC S H31 *C3 H33 0.00 0.0000 -120.000 0.00 0.00
|
|
IC C3 S C4 H41 0.00 0.0000 180.000 0.00 0.00
|
|
IC S H41 *C4 H42 0.00 0.0000 120.000 0.00 0.00
|
|
IC S H41 *C4 H43 0.00 0.0000 -120.000 0.00 0.00
|
|
|
|
RESI MESN 0.00 ! C3H8O2S, methyl ethyl sulfone, xhe
|
|
GROUP
|
|
ATOM S SG3O2 0.14
|
|
ATOM O1 OG2P1 -0.36
|
|
ATOM O2 OG2P1 -0.36 ! H31
|
|
ATOM C3 CG331 0.02 ! |
|
|
ATOM H31 HGA3 0.09 ! H32-C3-H33
|
|
ATOM H32 HGA3 0.09 ! |
|
|
ATOM H33 HGA3 0.09 ! O1=S=O2
|
|
ATOM C4 CG321 0.11 ! |
|
|
ATOM H41 HGA2 0.09 ! H42-C4-H43
|
|
ATOM H42 HGA2 0.09 ! |
|
|
GROUP ! H51-C5-H52
|
|
ATOM C5 CG331 -0.270 ! |
|
|
ATOM H51 HGA3 0.090 ! H53
|
|
ATOM H52 HGA3 0.090
|
|
ATOM H53 HGA3 0.090
|
|
|
|
BOND S O1 S O2 S C3 S C4
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
BOND C4 H41 C4 H42 C4 C5
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
ACCEPTOR O1 S
|
|
ACCEPTOR O2 S
|
|
IC C3 C4 *S O1 0.00 0.0000 120.0 0.00 0.00
|
|
IC C3 C4 *S O2 0.00 0.0000 -120.0 0.00 0.00
|
|
IC C4 S C3 H31 0.00 0.0000 180.000 0.00 0.00
|
|
IC S H31 *C3 H32 0.00 0.0000 120.000 0.00 0.00
|
|
IC S H31 *C3 H33 0.00 0.0000 -120.000 0.00 0.00
|
|
IC C3 S C4 C5 0.00 0.0000 180.000 0.00 0.00
|
|
IC S C5 *C4 H41 0.00 0.0000 120.000 0.00 0.00
|
|
IC S C5 *C4 H42 0.00 0.0000 -120.000 0.00 0.00
|
|
IC S C4 C5 H51 0.00 0.0000 180.00 0.00 0.00
|
|
IC C4 H51 *C5 H52 0.00 0.0000 120.00 0.00 0.00
|
|
IC C4 H51 *C5 H53 0.00 0.0000 -120.00 0.00 0.00
|
|
|
|
RESI MTDO 0.000 ! C4H3NO2S, 5-methylene-2,4-thiazolidinedione, kevo & xxwy & oashi
|
|
!RING 5 S1 C2 N3 C4 C5
|
|
GROUP
|
|
ATOM S1 SG311 -0.15 ! H3 O2
|
|
ATOM C2 CG2R53 0.42 ! \ //
|
|
ATOM O2 OG2D1 -0.46 ! N3----C2
|
|
ATOM N3 NG2R53 -0.36 ! | |
|
|
ATOM H3 HGP1 0.44 ! C4 S1
|
|
ATOM C4 CG2R53 0.26 ! // \ /
|
|
ATOM O4 OG2D1 -0.45 ! O4 C5
|
|
ATOM C5 CG251O 0.22 ! ||
|
|
ATOM C6 CG2DC3 -0.40 ! C6
|
|
ATOM H61 HGA5 0.24 ! / \
|
|
ATOM H62 HGA5 0.24 ! H61 H62
|
|
|
|
BOND S1 C2 C2 N3 N3 C4 C4 C5
|
|
BOND C5 S1 C2 O2 N3 H3 C4 O4
|
|
BOND C5 C6 C6 H61 C6 H62
|
|
IMPR C2 N3 O2 S1
|
|
IMPR C4 C5 N3 O4
|
|
IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 N3 C2 S1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 S1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C6 H61 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI ZDOL 0.000 ! C7H6O2, 1,3-benzodioxole, pram & oashi & kevo
|
|
!RING 5 C1 O1 C2 O2 C3
|
|
!RING 6 C1 C3 C4 C5 C6 C7
|
|
GROUP
|
|
ATOM C1 CG2RC0 0.03
|
|
ATOM O1 OG3C51 -0.31
|
|
ATOM C2 CG3C52 0.38 ! H7
|
|
ATOM H21 HGA2 0.09 ! |
|
|
ATOM H22 HGA2 0.09 ! H6 C7
|
|
ATOM O2 OG3C51 -0.31 ! \ // \ H21
|
|
ATOM C3 CG2RC0 0.03 ! C6 C1--O1\ /
|
|
ATOM C4 CG2R61 -0.32 ! | || C2
|
|
ATOM H4 HGR61 0.28 ! C5 C3--O2/ \
|
|
ATOM C5 CG2R61 -0.15 ! / \\ / H22
|
|
ATOM H5 HGR61 0.19 ! H5 C4
|
|
ATOM C6 CG2R61 -0.15 ! |
|
|
ATOM H6 HGR61 0.19 ! H4
|
|
ATOM C7 CG2R61 -0.32
|
|
ATOM H7 HGR61 0.28
|
|
|
|
BOND C1 O1 O1 C2 C2 H21 C2 H22 C2 O2
|
|
BOND O2 C3 C3 C1 C3 C4 C4 H4 C4 C5
|
|
BOND C5 H5 C5 C6 C6 H6 C6 C7 C7 H7
|
|
BOND C7 C1
|
|
IC C1 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 C7 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C7 C1 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C1 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C7 C1 O1 C2 0.0000 0.00 160.00 0.00 0.0000 ! nonplanar
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C3 *C1 O1 0.0000 0.00 177.50 0.00 0.0000 ! nonplanar
|
|
IC C4 C1 *C3 O2 0.0000 0.00 -177.50 0.00 0.0000 ! nonplanar
|
|
IC O1 O2 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 O2 *C2 H22 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
!New compounds by "team CGenFF", Sep 11
|
|
RESI AMET 0.000 ! C2H5N, ethenamine (CAS: 593-67-9), pram (parameters tweaked by kevo)
|
|
GROUP ! Notes: - tautomer of ethanimine (CAS: 20729-41-3)
|
|
ATOM C1 CG2D2 -0.50 ! - both tautomers predited to be basic (ACD)
|
|
ATOM H2 HGA5 0.21 ! - probably unstable
|
|
ATOM H3 HGA5 0.21
|
|
ATOM C4 CG2D1O -0.13 ! H2 H5 H7
|
|
ATOM H5 HGA4 0.24 ! \ | /
|
|
ATOM N6 NG321 -0.81 ! C1==C4--N6
|
|
ATOM H7 HGPAM2 0.39 ! / \
|
|
ATOM H8 HGPAM2 0.39 ! H3 H8
|
|
|
|
BOND C1 H2 C1 H3 C1 C4
|
|
BOND C4 H5 C4 N6 N6 H7 N6 H8
|
|
IMPR C4 C1 N6 H5
|
|
IC C1 C4 N6 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H2 C1 C4 N6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H2 C4 *C1 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 C1 *C4 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H7 C4 *N6 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI DMOP 0.00 ! C5H12O2, dimethoxypropane, sna
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09 ! H52
|
|
ATOM H13 HGA3 0.09 ! |
|
|
GROUP ! H51-C5-H53
|
|
ATOM C2 CG301 0.40 ! |
|
|
ATOM O4 OG301 -0.38 ! H11 O4 H31
|
|
ATOM C5 CG331 -0.09 ! | | |
|
|
ATOM H51 HGA3 0.09 ! H12-C1----C2----C3-H32
|
|
ATOM H52 HGA3 0.09 ! | | |
|
|
ATOM H53 HGA3 0.09 ! H13 O6 H33
|
|
ATOM O6 OG301 -0.38 ! |
|
|
ATOM C7 CG331 -0.09 ! H71-C7-H73
|
|
ATOM H71 HGA3 0.09 ! |
|
|
ATOM H72 HGA3 0.09 ! H72
|
|
ATOM H73 HGA3 0.09
|
|
GROUP
|
|
ATOM C3 CG331 -0.27
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C2 O4 O4 C5 C2 O6 O6 C7
|
|
BOND C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C3 H33
|
|
BOND C5 H51 C5 H52 C5 H53 C7 H71 C7 H72 C7 H73
|
|
IC C1 C2 C3 H31 0.0000 0.00 -177.05 0.00 0.0000
|
|
IC C1 C3 *C2 O4 0.0000 0.00 -119.46 0.00 0.0000
|
|
IC C1 C3 *C2 O6 0.0000 0.00 115.38 0.00 0.0000
|
|
IC C1 C2 O4 C5 0.0000 0.00 -145.11 0.00 0.0000
|
|
IC C1 C2 O6 C7 0.0000 0.00 -162.42 0.00 0.0000
|
|
IC C3 C2 C1 H11 0.0000 0.00 -59.81 0.00 0.0000
|
|
IC C2 O4 C5 H51 0.0000 0.00 -177.01 0.00 0.0000
|
|
IC C2 O6 C7 H71 0.0000 0.00 -178.00 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC H51 O4 *C5 H52 0.0000 0.00 118.35 0.00 0.0000
|
|
IC H51 O4 *C5 H53 0.0000 0.00 -123.77 0.00 0.0000
|
|
IC H71 O6 *C7 H72 0.0000 0.00 118.30 0.00 0.0000
|
|
IC H71 O6 *C7 H73 0.0000 0.00 -118.47 0.00 0.0000
|
|
|
|
RESI DMBU 0.00 ! C6H14O2, dimethoxybutane, sna
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09 ! H62
|
|
ATOM H12 HGA3 0.09 ! |
|
|
ATOM H13 HGA3 0.09 ! H61-C6-H63
|
|
GROUP ! |
|
|
ATOM C6 CG331 -0.06 ! |
|
|
ATOM H61 HGA3 0.09 ! |
|
|
ATOM H62 HGA3 0.09 ! H11 O5 H31 H41
|
|
ATOM H63 HGA3 0.09 ! | | | |
|
|
ATOM O5 OG301 -0.34 ! H12-C1----C2----C3----C4-H42
|
|
ATOM C2 CG301 0.26 ! | | | |
|
|
ATOM O7 OG301 -0.34 ! H13 O7 H32 H43
|
|
ATOM C8 CG331 -0.06 ! |
|
|
ATOM H81 HGA3 0.09 ! |
|
|
ATOM H82 HGA3 0.09 ! |
|
|
ATOM H83 HGA3 0.09 ! H81-C8-H83
|
|
GROUP ! |
|
|
ATOM C3 CG321 -0.18 ! H82
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C2 O5 O5 C6 C2 O7
|
|
BOND O7 C8 C1 H11 C1 H12 C1 H13 C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42 C4 H43 C6 H61 C6 H62 C6 H63
|
|
BOND C8 H81 C8 H82 C8 H83
|
|
IC C1 C2 C3 C4 0.0000 0.00 178.49 0.00 0.0000
|
|
IC C1 C3 *C2 O5 0.0000 0.00 116.78 0.00 0.0000
|
|
IC C1 C3 *C2 O7 0.0000 0.00 -116.78 0.00 0.0000
|
|
IC C1 C2 O5 C6 0.0000 0.00 60.00 0.00 0.0000 ! minimum used in parametrization. Try -69.33 -69.33 for two other minima.
|
|
IC C1 C2 O7 C8 0.0000 0.00 -60.00 0.00 0.0000 ! minimum used in parametrization. Try -54.16 -175.82 for two other minima.
|
|
IC C3 C2 C1 H11 0.0000 0.00 -170.79 0.00 0.0000
|
|
IC C2 C3 C4 H41 0.0000 0.00 -179.00 0.00 0.0000
|
|
IC C2 O5 C6 H61 0.0000 0.00 -177.12 0.00 0.0000
|
|
IC C2 O7 C8 H81 0.0000 0.00 -176.20 0.00 0.0000
|
|
IC C1 C2 C3 H31 0.0000 0.00 -61.01 0.00 0.0000
|
|
IC C1 C2 C3 H32 0.0000 0.00 56.69 0.00 0.0000
|
|
IC H11 C2 *C1 H12 0.0000 0.00 -119.96 0.00 0.0000
|
|
IC H11 C2 *C1 H13 0.0000 0.00 118.92 0.00 0.0000
|
|
IC H41 C3 *C4 H42 0.0000 0.00 -119.43 0.00 0.0000
|
|
IC H41 C3 *C4 H43 0.0000 0.00 119.41 0.00 0.0000
|
|
IC H61 O5 *C6 H62 0.0000 0.00 -118.05 0.00 0.0000
|
|
IC H61 O5 *C6 H63 0.0000 0.00 118.28 0.00 0.0000
|
|
IC H81 O7 *C8 H82 0.0000 0.00 -117.74 0.00 0.0000
|
|
IC H81 O7 *C8 H83 0.0000 0.00 118.36 0.00 0.0000
|
|
|
|
!New compounds by "team CGenFF", Aug 13
|
|
RESI NIME 0.00 ! CH3NO2, nitromethane, abar
|
|
GROUP
|
|
ATOM C1 CG334 0.20
|
|
ATOM H11 HGA3 0.09 ! H11 O21
|
|
ATOM H12 HGA3 0.09 ! \ //
|
|
ATOM H13 HGA3 0.09 ! H12--C1-N2
|
|
ATOM N2 NG2O1 0.11 ! / \\
|
|
ATOM O21 OG2N1 -0.29 ! H13 O22
|
|
ATOM O22 OG2N1 -0.29
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 N2 N2 O21 N2 O22
|
|
IMPR N2 O21 O22 C1
|
|
IC O21 N2 C1 H11 0.0000 0.00 -29.00 0.00 0.0000
|
|
IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 O21 *N2 O22 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI NIPR 0.00 ! C3H7NO2, nitropropane, abar
|
|
GROUP
|
|
ATOM C1 CG324 0.26
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
ATOM N1 NG2O1 0.14
|
|
ATOM O11 OG2N1 -0.29 ! H32 H22 H11 O11
|
|
ATOM O12 OG2N1 -0.29 ! \ | | //
|
|
ATOM C2 CG321 -0.18 ! H31--C3--C2--C1--N1
|
|
ATOM H21 HGA2 0.09 ! / | | \\
|
|
ATOM H22 HGA2 0.09 ! H33 H21 H12 O12
|
|
ATOM C3 CG331 -0.27
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 N1 C1 C2 N1 O11 N1 O12
|
|
BOND C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 H33
|
|
IMPR N1 O11 O12 C1
|
|
IC C1 C2 C3 H31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C2 C1 N1 0.0000 0.00 -180.00 0.00 0.0000
|
|
IC C2 N1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 N1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C1 N1 O11 0.0000 0.00 90.00 0.00 0.0000
|
|
IC O11 C1 *N1 O12 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI CBU 0.00 ! C4H8, cyclobutane, lsk & kevo
|
|
!RING 4 C1 C2 C3 C4
|
|
GROUP
|
|
ATOM C1 CG3C41 -0.18
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG3C41 -0.18 ! H12 H22
|
|
ATOM H21 HGA2 0.09 ! | |
|
|
ATOM H22 HGA2 0.09 ! H11-C1--C2-H21
|
|
GROUP ! | |
|
|
ATOM C3 CG3C41 -0.18 ! H41-C4--C3-H31
|
|
ATOM H31 HGA2 0.09 ! | |
|
|
ATOM H32 HGA2 0.09 ! H42 H32
|
|
GROUP
|
|
ATOM C4 CG3C41 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C1
|
|
BOND C1 H11 C1 H12
|
|
BOND C2 H21 C2 H22
|
|
BOND C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42
|
|
IC C1 C2 C3 C4 0.0000 0.00 25.00 0.00 0.0000
|
|
IC C4 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C1 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C1 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI AZDO 0.00 ! C3H5NO, beta-lactam, 2-azetidinone, lsk & kevo
|
|
!RING 4 N1 C2 C3 C4
|
|
GROUP
|
|
ATOM N1 NG2R43 -0.54
|
|
ATOM H1 HGP1 0.36
|
|
GROUP
|
|
ATOM C2 CG2R53 0.29 ! H32 H31
|
|
ATOM O2 OG2D1 -0.47 ! \ /
|
|
GROUP ! C3
|
|
ATOM C3 CG3C41 -0.01 ! / \
|
|
ATOM H31 HGA2 0.09 ! H41--C4 C2=O2
|
|
ATOM H32 HGA2 0.09 ! / \ /
|
|
GROUP ! H42 N1
|
|
ATOM C4 CG3C41 0.01 ! |
|
|
ATOM H41 HGA2 0.09 ! H1
|
|
ATOM H42 HGA2 0.09
|
|
|
|
BOND N1 H1 C2 O2
|
|
BOND C3 H31 C3 H32
|
|
BOND C4 H41 C4 H42
|
|
BOND N1 C2 C2 C3 C3 C4 C4 N1
|
|
IMPR C2 C3 N1 O2
|
|
IC N1 C2 C3 C4 0.0000 0.00 15.00 0.00 0.0000
|
|
IC C2 C4 *N1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 N1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 N1 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 N1 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI ZOIC 0.000 ! C7H6O2, neutral benzoic acid, jal
|
|
!RING 6 C1 C2 C3 C4 C5 C6
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115 ! H3 H2
|
|
ATOM C3 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H3 HGR61 0.115 ! C3---C2 O7
|
|
ATOM C4 CG2R61 -0.115 ! / \ //
|
|
ATOM H4 HGR61 0.115 ! H4--C4 C1--C7
|
|
ATOM C5 CG2R61 -0.115 ! \\ // \
|
|
ATOM H5 HGR61 0.115 ! C5---C6 O8--H8
|
|
ATOM C6 CG2R61 -0.115 ! / \
|
|
ATOM H6 HGR61 0.115 ! H5 H6
|
|
GROUP
|
|
ATOM C1 CG2R61 0.080
|
|
ATOM C7 CG2O2 0.460
|
|
ATOM O7 OG2D1 -0.460
|
|
ATOM O8 OG311 -0.510
|
|
ATOM H8 HGP1 0.430
|
|
|
|
BOND C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 H6 C6 C1
|
|
BOND C1 C7 C7 O7 C7 O8 O8 H8
|
|
IMPR C7 C1 O7 O8
|
|
! Seed can be either C1 C2 C3 (line 1-2) OR C6 C1 C2 (line 2-3)
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C1 C6 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C2 *C1 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C7 O8 0.0000 0.00 45.00 0.00 0.0000
|
|
IC C1 O8 *C7 O7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C7 O8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI MBOA 0.000 ! C8H8O2, methylbenzoate, jal
|
|
!RING 6 C1 C2 C3 C4 C5 C6
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115 ! H3 H2
|
|
ATOM C3 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H3 HGR61 0.115 ! C3---C2 O7
|
|
ATOM C4 CG2R61 -0.115 ! / \ //
|
|
ATOM H4 HGR61 0.115 ! H4--C4 C1--C7 H81
|
|
ATOM C5 CG2R61 -0.115 ! \\ // \ |
|
|
ATOM H5 HGR61 0.115 ! C5---C6 O8--C8--H83
|
|
ATOM C6 CG2R61 -0.115 ! / \ |
|
|
ATOM H6 HGR61 0.115 ! H5 H6 H82
|
|
GROUP
|
|
ATOM C1 CG2R61 0.080
|
|
ATOM C7 CG2O2 0.460
|
|
ATOM O7 OG2D1 -0.460
|
|
ATOM O8 OG302 -0.310
|
|
ATOM C8 CG331 -0.040
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
|
|
BOND C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 H6 C6 C1
|
|
BOND C1 C7 C7 O7 C7 O8 O8 C8
|
|
BOND C8 H81 C8 H82 C8 H83
|
|
IMPR C7 C1 O7 O8
|
|
! Seed can be either C1 C2 C3 (line 1-2) OR C6 C1 C2 (line 2-3)
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C1 C6 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C2 *C1 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C7 O8 0.0000 0.00 45.00 0.00 0.0000
|
|
IC C1 O8 *C7 O7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C7 O8 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 O8 C8 H83 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O8 H83 *C8 H81 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O8 H83 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI 1EOX 0.00 ! C2H4O, 1-ethylene oxide, sc
|
|
GROUP
|
|
ATOM O1 OG3C31 -0.40
|
|
ATOM C1 CG3C31 0.02 ! H2 H3
|
|
ATOM H1 HGA2 0.09 ! \ /
|
|
ATOM H2 HGA2 0.09 ! H1--C1--C2--H4
|
|
ATOM C2 CG3C31 0.02 ! \ /
|
|
ATOM H3 HGA2 0.09 ! O1
|
|
ATOM H4 HGA2 0.09
|
|
|
|
BOND C1 H1 C1 H2 C2 H3 C2 H4
|
|
BOND C1 O1 C2 O1
|
|
BOND C1 C2
|
|
IC C1 O1 *C2 H1 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 O1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 C2 *C1 H3 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 C2 *C1 H4 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI 1BOX 0.00 ! C4H8O, 1-butene oxide, sc
|
|
GROUP
|
|
ATOM O1 OG3C31 -0.40
|
|
ATOM C1 CG3C31 0.02
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
ATOM C2 CG3C31 0.11
|
|
ATOM H2 HGA1 0.09
|
|
ATOM C3 CG321 -0.18 ! H12 H2 H31 H41
|
|
ATOM H31 HGA2 0.09 ! \ | | |
|
|
ATOM H32 HGA2 0.09 ! H11--C1--C2--C3--C4--H42
|
|
ATOM C4 CG331 -0.27 ! \ / | |
|
|
ATOM H41 HGA3 0.09 ! O1 H32 H43
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C2 H2 C3 H31 C3 H32 C4 H41 C4 H42 C4 H43
|
|
BOND C1 O1 C2 O1
|
|
BOND C1 C2 C2 C3 C3 C4
|
|
IC C1 O1 *C2 C3 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 O1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 -140.00 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C3 C4 H43 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI PMST 0.00 ! C7H8O3S, phenyl methanesulfonate, xxwy
|
|
!RING 6 CZ CE1 CD1 CG CD2 CE2
|
|
GROUP
|
|
ATOM S1 SG3O2 0.24
|
|
ATOM C2 CG331 0.05
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09 ! O11 O12 HE1 HD1
|
|
ATOM H23 HGA3 0.09 ! \\ // | |
|
|
ATOM O11 OG2P1 -0.32 ! S1 CE1--CD1
|
|
ATOM O12 OG2P1 -0.32 ! / \ // \\
|
|
ATOM O3 OG303 -0.24 ! H21--C2 O3---CZ CG--HG
|
|
ATOM CZ CG2R61 0.32 ! / | \ __ /
|
|
ATOM CE1 CG2R61 -0.115 ! H22 H23 CE2--CD2
|
|
ATOM HE1 HGR61 0.115 ! | |
|
|
ATOM CE2 CG2R61 -0.115 ! HE2 HD2
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115
|
|
|
|
BOND S1 C2 C2 H21 C2 H22 C2 H23
|
|
BOND S1 O11 S1 O12 S1 O3
|
|
BOND O3 CZ CZ CE1 CZ CE2 CE1 HE1 CE2 HE2
|
|
BOND CE1 CD1 CE2 CD2 CD1 HD1 CD2 HD2
|
|
BOND CD1 CG CD2 CG CG HG
|
|
IC C2 O3 *S1 O11 0.0000 0.00 113.00 0.00 0.0000
|
|
IC C2 O3 *S1 O12 0.0000 0.00 -113.00 0.00 0.0000
|
|
IC O3 S1 C2 H21 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H21 S1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H21 S1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 S1 O3 CZ 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 O3 CZ CE1 0.0000 0.00 90.00 0.00 0.0000
|
|
IC O3 CE1 *CZ CE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CZ CE1 CD1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CZ CE1 CD1 CG 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG CE1 *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG CE2 *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI MSMT 0.00 ! CH5NO3S, methyl sulfamate, xxwy
|
|
GROUP
|
|
ATOM S1 SG3O2 0.22
|
|
ATOM N2 NG321 -0.46
|
|
ATOM H21 HGP1 0.35 ! O11 O12
|
|
ATOM H22 HGP1 0.35 ! \\ //
|
|
ATOM O11 OG2P1 -0.28 ! S1 H41
|
|
ATOM O12 OG2P1 -0.28 ! / \ /
|
|
ATOM O3 OG303 -0.24 ! H21--N2 O3---C4--H42
|
|
ATOM C4 CG331 0.07 ! / \
|
|
ATOM H41 HGA3 0.09 ! H22 H43
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND S1 N2 N2 H21 N2 H22
|
|
BOND S1 O11 S1 O12 S1 O3
|
|
BOND O3 C4 C4 H41 C4 H42 C4 H43
|
|
IC N2 O3 *S1 O11 0.0000 0.00 113.00 0.00 0.0000
|
|
IC N2 O3 *S1 O12 0.0000 0.00 -113.00 0.00 0.0000
|
|
IC O3 S1 N2 H21 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC H21 S1 *N2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N2 S1 O3 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 O3 C4 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H41 O3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H41 O3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI PSMT 0.00 ! C6H7NO3S, phenyl sulfamate, xxwy
|
|
!RING 6 CZ CE1 CD1 CG CD2 CE2
|
|
GROUP
|
|
ATOM S1 SG3O2 0.22
|
|
ATOM N2 NG321 -0.46
|
|
ATOM H21 HGP1 0.35 ! O11 O12 HE1 HD1
|
|
ATOM H22 HGP1 0.35 ! \\ // | |
|
|
ATOM O11 OG2P1 -0.28 ! S1 CE1--CD1
|
|
ATOM O12 OG2P1 -0.28 ! / \ // \\
|
|
ATOM O3 OG303 -0.24 ! H21--N2 O3---CZ CG--HG
|
|
ATOM CZ CG2R61 0.34 ! / \ __ /
|
|
ATOM CE1 CG2R61 -0.115 ! H22 CE2--CD2
|
|
ATOM HE1 HGR61 0.115 ! | |
|
|
ATOM CE2 CG2R61 -0.115 ! HE2 HD2
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CG CG2R61 -0.115
|
|
ATOM HG HGR61 0.115
|
|
|
|
BOND S1 N2 N2 H21 N2 H22
|
|
BOND S1 O11 S1 O12 S1 O3
|
|
BOND O3 CZ CZ CE1 CZ CE2 CE1 HE1 CE2 HE2
|
|
BOND CE1 CD1 CE2 CD2 CD1 HD1 CD2 HD2
|
|
BOND CD1 CG CD2 CG CG HG
|
|
IC N2 O3 *S1 O11 0.0000 0.00 113.00 0.00 0.0000
|
|
IC N2 O3 *S1 O12 0.0000 0.00 -113.00 0.00 0.0000
|
|
IC O3 S1 N2 H21 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC H21 S1 *N2 H22 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N2 S1 O3 CZ 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 O3 CZ CE1 0.0000 0.00 90.00 0.00 0.0000
|
|
IC O3 CE1 *CZ CE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CE2 CZ CE1 CD1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CE1 CZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CZ CE1 CD1 CG 0.0000 0.00 0.00 0.00 0.0000
|
|
IC CZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG CE1 *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CG CE2 *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC CD1 CD2 *CG HG 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI OBTZ 0.00 ! C7H8N2O2S, 1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine, xxwy
|
|
!RING 6 S1 N2 C3 N4 C5 C10
|
|
!RING 6 C5 C10 C9 C8 C7 C6
|
|
GROUP
|
|
ATOM S1 SG3O2 0.33
|
|
ATOM N2 NG311 -0.55
|
|
ATOM H2 HGP1 0.38 ! H6 H4
|
|
ATOM O11 OG2P1 -0.34 ! | |
|
|
ATOM O12 OG2P1 -0.34 ! C6 N4 H31
|
|
ATOM C3 CG321 0.29 ! // \ / \ /
|
|
ATOM H31 HGA2 0.09 ! H7---C7 C5 C3---H32
|
|
ATOM H32 HGA2 0.09 ! | || |
|
|
ATOM N4 NG311 -0.76 ! H8---C8 C10 N2---H2
|
|
ATOM H4 HGPAM1 0.39 ! \\ / \ /
|
|
ATOM C5 CG2R61 0.32 ! C9 S1
|
|
ATOM C6 CG2R61 -0.115 ! | // \\
|
|
ATOM H6 HGR61 0.115 ! H9 O11 O12
|
|
ATOM C7 CG2R61 -0.115
|
|
ATOM H7 HGR61 0.115
|
|
ATOM C8 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM C9 CG2R61 -0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM C10 CG2R61 0.100
|
|
|
|
BOND S1 N2 N2 C3 C3 N4 N4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 S1
|
|
BOND C5 C10 S1 O11 S1 O12 N2 H2 C3 H31
|
|
BOND C3 H32 N4 H4 C6 H6 C7 H7 C8 H8 C9 H9
|
|
IC C5 C10 S1 N2 0.0000 0.00 -20.00 0.00 0.0000
|
|
IC S1 C10 C5 N4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 N4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC S1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 N2 *S1 O11 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C10 N2 *S1 O12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S1 C3 *N2 H2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N2 N4 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N2 N4 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *N4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI AOBT 0.00 ! C8H12N2O2S, acyclic model compound for OBTZ, xxwy
|
|
!RING 6 C5 C6 C7 C8 C9 C10
|
|
GROUP
|
|
ATOM S1 SG3O2 0.56
|
|
ATOM N2 NG311 -0.60
|
|
ATOM H2 HGP1 0.37
|
|
ATOM O11 OG2P1 -0.43 ! H6 H4
|
|
ATOM O12 OG2P1 -0.43 ! | |
|
|
ATOM C3 CG321 0.21 ! C6 N4 H31
|
|
ATOM H31 HGA2 0.09 ! // \ / \ /
|
|
ATOM H32 HGA2 0.09 ! H7---C7 C5 C3---H32
|
|
ATOM N4 NG311 -0.56 ! | || |
|
|
ATOM H4 HGPAM1 0.37 ! H8---C8 C10 N2--H2 HS1
|
|
ATOM C5 CG2R61 0.05 ! \\ / | \ /
|
|
ATOM C6 CG2R61 -0.115 ! C9 H10 S1---CS--HS2
|
|
ATOM H6 HGR61 0.115 ! | // \\ \
|
|
ATOM C7 CG2R61 -0.115 ! H9 O11 O12 HS3
|
|
ATOM H7 HGR61 0.115
|
|
ATOM C8 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM C9 CG2R61 -0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM C10 CG2R61 -0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM CS CG331 0.010
|
|
ATOM HS1 HGA3 0.090
|
|
ATOM HS2 HGA3 0.090
|
|
ATOM HS3 HGA3 0.090
|
|
|
|
BOND S1 N2 N2 C3 C3 N4 N4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 H10
|
|
BOND C5 C10 S1 O11 S1 O12 N2 H2 C3 H31
|
|
BOND C3 H32 N4 H4 C6 H6 C7 H7 C8 H8 C9 H9
|
|
BOND S1 CS CS HS1 CS HS2 CS HS3
|
|
IC CS S1 N2 C3 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC S1 N2 C3 N4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N2 C3 N4 C5 0.0000 0.00 60.00 0.00 0.0000
|
|
IC C3 N4 C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C6 *C5 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C5 C10 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 S1 CS HS1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC HS1 S1 *CS HS2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC HS1 S1 *CS HS3 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC CS N2 *S1 O11 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC CS N2 *S1 O12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S1 C3 *N2 H2 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N2 N4 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N2 N4 *C3 H32 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *N4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C5 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
!New compounds by "team CGenFF", Feb 15
|
|
RESI 2BTY 0.000 ! C4H6, 2-butyne, kevo & rima
|
|
GROUP
|
|
ATOM C1 CG331 -0.19
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09 ! H11 H41
|
|
ATOM C2 CG1T1 -0.08 ! | __ |
|
|
GROUP ! H12--C1--C2==C3--C4--H42
|
|
ATOM C3 CG1T1 -0.08 ! | |
|
|
ATOM C4 CG331 -0.19 ! H13 H43
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
!!Just a test
|
|
!DIHE H11 C2 C3 H41
|
|
!DIHE H11 C2 C3 H42
|
|
!DIHE H11 C2 C3 H43
|
|
!DIHE H12 C2 C3 H41
|
|
!DIHE H12 C2 C3 H42
|
|
!DIHE H12 C2 C3 H43
|
|
!DIHE H13 C2 C3 H41
|
|
!DIHE H13 C2 C3 H42
|
|
!DIHE H13 C2 C3 H43
|
|
IC C1 C2 C3 C4 0.0000 179.90 0.00 179.90 0.0000
|
|
IC C3 C2 C1 H11 0.0000 179.90 0.00 0.00 0.0000
|
|
IC C2 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 H11 *C1 H13 0.0000 0.00 240.00 0.00 0.0000
|
|
IC C2 C3 C4 H41 0.0000 179.90 0.00 0.00 0.0000
|
|
IC C3 H41 *C4 H42 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 H41 *C4 H43 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
RESI PRPY 0.000 ! C3H4, propyne, xxwy, mnoon, rima & kevo
|
|
GROUP
|
|
ATOM C1 CG331 -0.14
|
|
ATOM H11 HGA3 0.09 ! H11
|
|
ATOM H12 HGA3 0.09 ! | __
|
|
ATOM H13 HGA3 0.09 ! H12--C1--C2==C3--H31
|
|
ATOM C2 CG1T1 -0.01 ! |
|
|
ATOM C3 CG1T2 -0.41 ! H13
|
|
ATOM H31 HGPAM1 0.29
|
|
|
|
BOND C1 C2 C2 C3 C3 H31
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
IC C1 C2 C3 H31 0.0000 179.90 0.00 179.90 0.0000
|
|
IC C3 C2 C1 H11 0.0000 179.90 0.00 0.00 0.0000
|
|
IC C2 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 H11 *C1 H13 0.0000 0.00 240.00 0.00 0.0000
|
|
|
|
RESI CYPE 0.000 ! C5H8, cyclopentene abar & rima
|
|
GROUP
|
|
ATOM C1 CG2R51 -0.12
|
|
ATOM H1 HGR51 0.12
|
|
ATOM C2 CG2R51 -0.12 ! H2 H31 H32
|
|
ATOM H2 HGR51 0.12 ! \ \ /
|
|
ATOM C3 CG3C52 -0.18 ! C2---C3 H41
|
|
ATOM H31 HGA2 0.09 ! || \ /
|
|
ATOM H32 HGA2 0.09 ! || C4
|
|
ATOM C4 CG3C52 -0.18 ! || / \
|
|
ATOM H41 HGA2 0.09 ! C1---C5 H42
|
|
ATOM H42 HGA2 0.09 ! / / \
|
|
ATOM C5 CG3C52 -0.18 ! H1 H51 H52
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND C1 C2 C1 C5 C1 H1 C2 C3 C2 H2
|
|
BOND C3 C4 C3 H31 C3 H32
|
|
BOND C4 C5 C4 H41 C4 H42 C5 H51 C5 H52
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000
|
|
IC C5 C2 *C1 H1 0.0000 0.00 180.0 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.0 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 -120.0 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 -120.0 0.00 0.0000
|
|
IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000
|
|
IC C4 C1 *C5 H52 0.0000 0.00 -120.0 0.00 0.0000
|
|
|
|
RESI 13BPO 0.00 ! C8H8N2, 1,3-bipyrrole, lf
|
|
!RING 5 N6 C7 C8 C9 C10
|
|
!RING 5 N1 C2 C3 C4 C5
|
|
GROUP
|
|
ATOM N1 NG2R57 -0.35
|
|
ATOM C2 CG2R51 -0.04
|
|
ATOM H2 HGR52 0.14
|
|
ATOM C3 CG2R51 -0.25
|
|
ATOM H3 HGR51 0.15
|
|
ATOM C4 CG2R51 -0.25 ! H4 H5 H9 H10
|
|
ATOM H4 HGR51 0.15 ! \ / \ /
|
|
ATOM C5 CG2R51 -0.04 ! C4==C5 C9==C10
|
|
ATOM H5 HGR52 0.14 ! | \ / |
|
|
ATOM N6 NG2R51 -0.35 ! | N1--C8 |
|
|
ATOM H6 HGP1 0.35 ! | / \ |
|
|
ATOM C7 CG2R51 -0.04 ! C3==C2 C7--N6
|
|
ATOM H7 HGR52 0.14 ! / \ / \
|
|
ATOM C8 CG2R57 0.25 ! H3 H2 H7 H6
|
|
ATOM C9 CG2R51 -0.25
|
|
ATOM H9 HGR51 0.15
|
|
ATOM C10 CG2R51 -0.04
|
|
ATOM H10 HGR52 0.14
|
|
|
|
BOND N1 C5 N1 C2 N1 C8 C2 C3 C2 H2
|
|
BOND C3 C4 C3 H3 C4 C5 C4 H4 C5 H5
|
|
BOND N6 C10 N6 C7 N6 H6 C7 C8 C7 H7
|
|
BOND C8 C9 C9 C10 C9 H9 C10 H10
|
|
IC N1 C8 C7 N6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C7 *C8 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C8 N1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 C2 *N1 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 N1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 N1 C5 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 N6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C10 *N6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C8 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 11BPO 0.00 ! C8H8N2, 1,1-bipyrrole, lf
|
|
!RING 5 N6 C7 C8 C9 C10
|
|
!RING 5 N1 C2 C3 C4 C5
|
|
GROUP
|
|
ATOM C2 CG2R51 -0.04
|
|
ATOM H2 HGR52 0.14
|
|
ATOM N1 NG2R57 0.00
|
|
ATOM C5 CG2R51 -0.04
|
|
ATOM H5 HGR52 0.14
|
|
ATOM C4 CG2R51 -0.25 ! H4 H5 H7 H8
|
|
ATOM H4 HGR51 0.15 ! \ / \ /
|
|
ATOM C3 CG2R51 -0.25 ! C4==C5 C7==C8
|
|
ATOM H3 HGR51 0.15 ! | \ / |
|
|
ATOM C8 CG2R51 -0.25 ! | N1--N6 |
|
|
ATOM H8 HGR51 0.15 ! | / \ |
|
|
ATOM C7 CG2R51 -0.04 ! C3==C2 C10==C9
|
|
ATOM H7 HGR52 0.14 ! / \ / \
|
|
ATOM N6 NG2R57 0.00 ! H3 H2 H10 H9
|
|
ATOM C10 CG2R51 -0.04
|
|
ATOM H10 HGR52 0.14
|
|
ATOM C9 CG2R51 -0.25
|
|
ATOM H9 HGR51 0.15
|
|
|
|
BOND C2 H2 C2 N1 C2 C3 N1 C5 N1 N6
|
|
BOND C5 H5 C5 C4 C4 H4 C4 C3 C3 H3
|
|
BOND C8 H8 C8 C7 C8 C9 C7 H7
|
|
BOND C7 N6 N6 C10 C10 H10 C10 C9 C9 H9
|
|
IC N1 N6 C7 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C7 *N6 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 N6 C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 N6 N1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N6 C2 *N1 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 N1 C5 C4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 N1 C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 33BPO 0.00 ! C8H8N2, 3,3-bipyrrole, lf
|
|
!RING 5 N6 C7 C8 C9 C10
|
|
!RING 5 N1 C2 C3 C4 C5
|
|
GROUP
|
|
ATOM C5 CG2R51 -0.04
|
|
ATOM H5 HGR52 0.14
|
|
ATOM C4 CG2R57 -0.10
|
|
ATOM C3 CG2R51 -0.25
|
|
ATOM H3 HGR51 0.15
|
|
ATOM C2 CG2R51 -0.04 ! H2 H3 H9 H10
|
|
ATOM H2 HGR52 0.14 ! \ / \ /
|
|
ATOM N1 NG2R51 -0.35 ! C2==C3 C9==C10
|
|
ATOM H1 HGP1 0.35 ! | \ / |
|
|
ATOM C10 CG2R51 -0.04 ! | C4--C8 |
|
|
ATOM H10 HGR52 0.14 ! | // \\ |
|
|
ATOM C9 CG2R51 -0.25 ! N1--C5 C7--N6
|
|
ATOM H9 HGR51 0.15 ! / \ / \
|
|
ATOM C8 CG2R57 -0.10 ! H1 H5 H7 H6
|
|
ATOM C7 CG2R51 -0.04
|
|
ATOM H7 HGR52 0.14
|
|
ATOM N6 NG2R51 -0.35
|
|
ATOM H6 HGP1 0.35
|
|
|
|
BOND C5 H5 C5 C4 C5 N1 C4 C3 C4 C8
|
|
BOND C3 H3 C3 C2 C2 H2 C2 N1 N1 H1
|
|
BOND C10 H10 C10 C9 C10 N6 C9 H9
|
|
BOND C9 C8 C8 C7 C7 H7 C7 N6 N6 H6
|
|
IC C4 C8 C7 N6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C7 *C8 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C8 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 C5 *C4 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C4 C3 C2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C4 C5 N1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C10 *N6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI TRZ2 0.00 ! C2H3N3, 2H-1,2,3-triazole, lf
|
|
!RING 5 C4 N3 N2 N1 C5
|
|
GROUP ! H4
|
|
ATOM C4 CG2R52 0.06 ! \
|
|
ATOM H4 HGR52 0.16 ! C4==N3
|
|
ATOM C5 CG2R52 0.06 ! | \
|
|
ATOM H5 HGR52 0.16 ! | N2--H2
|
|
ATOM N1 NG2R50 -0.55 ! | /
|
|
ATOM N2 NG2R51 0.39 ! C5==N1
|
|
ATOM H2 HGP1 0.27 ! /
|
|
ATOM N3 NG2R50 -0.55 ! H5
|
|
|
|
BOND C4 H4 C4 C5 C4 N3 C5 H5
|
|
BOND C5 N1 N1 N2 N2 H2 N2 N3
|
|
IC N1 N2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 N3 *N2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 N1 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 22BPY 0.000 ! C10H8N2, 2,2'-bipyridine, kevo
|
|
!RING 6 N1 C2 C3 C4 C5 C6
|
|
!RING 6 N7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM N1 NG2R60 -0.600
|
|
ATOM C2 CG2R67 0.300 ! H5
|
|
ATOM C3 CG2R61 -0.115 ! |
|
|
ATOM H3 HGR61 0.115 ! C5
|
|
ATOM C4 CG2R61 -0.115 ! // \
|
|
ATOM H4 HGR61 0.115 ! H6--C6 C4--H4
|
|
ATOM C5 CG2R61 -0.115 ! | ||
|
|
ATOM H5 HGR61 0.115 ! N1 C3--H3
|
|
ATOM C6 CG2R61 0.180 ! \\ /
|
|
ATOM H6 HGR62 0.120 ! C2
|
|
GROUP ! |
|
|
ATOM N7 NG2R60 -0.600 ! C8
|
|
ATOM C8 CG2R67 0.300 ! // \
|
|
ATOM C9 CG2R61 -0.115 ! H9--C9 N7
|
|
ATOM H9 HGR61 0.115 ! | ||
|
|
ATOM C10 CG2R61 -0.115 ! H10-C10 C12-H12
|
|
ATOM H10 HGR61 0.115 ! \\ /
|
|
ATOM C11 CG2R61 -0.115 ! C11
|
|
ATOM H11 HGR61 0.115 ! |
|
|
ATOM C12 CG2R61 0.180 ! H11
|
|
ATOM H12 HGR62 0.120
|
|
|
|
BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 N1 C3 H3 C4 H4 C5 H5 C6 H6
|
|
BOND C2 C8
|
|
BOND N7 C8 C8 C9 C9 C10 C10 C11 C11 C12
|
|
BOND C12 N7 C9 H9 C10 H10 C11 H11 C12 H12
|
|
!Special! Use IC SEED C2 C8 N7 for cleaner dipoles for asymmetric conformations!
|
|
IC C8 N1 *C2 C3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C2 N1 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 C2 C8 N7 0.0000 0.00 175.00 0.00 0.0000 ! deliberate distortion
|
|
IC C2 N7 *C8 C9 0.0000 0.00 180.00 0.00 0.0000 ! use in reverse order as IC SEED
|
|
IC N7 C8 C9 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C8 N7 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 N7 *C12 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI ETRZ 0.000 ! C4H7N3, 1-ethyl-1,2,3-triazole, kevo
|
|
!RING 5 N1 N2 N3 C4 C5
|
|
GROUP
|
|
ATOM N1 NG2R51 0.28
|
|
ATOM N2 NG2R50 -0.37
|
|
ATOM N3 NG2R50 -0.41
|
|
ATOM C4 CG2R51 0.25 ! H4 H5 H71 H72
|
|
ATOM H4 HGR52 0.11 ! \ ___ / | /
|
|
ATOM C5 CG2R51 -0.35 ! C4---C5 C7--H73
|
|
ATOM H5 HGR52 0.20 ! | \ /
|
|
ATOM C6 CG321 0.11 ! | N1---C6
|
|
ATOM H61 HGA2 0.09 ! |___ / | \
|
|
ATOM H62 HGA2 0.09 ! N3---N2 H61 H62
|
|
GROUP
|
|
ATOM C7 CG331 -0.27
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
|
|
BOND N1 C5 N1 N2 N1 C6 N2 N3 N3 C4
|
|
BOND C4 C5 C4 H4 C5 H5 C6 C7 C6 H61
|
|
BOND C6 H62 C7 H71 C7 H72 C7 H73
|
|
IC N1 N2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 N2 N1 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 N1 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N2 *N1 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N2 N1 C6 C7 0.0000 0.00 90.00 0.00 0.0000 ! rotatable bond
|
|
IC N1 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N1 C6 C7 H73 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 H73 *C7 H71 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 H73 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI YTHY 0.00 ! C8H6N2O2, 2,4(1H,3H)-quinazolinedione (CAS # 86-96-4), isg
|
|
!RING 6 C1 C2 C3 C4 C5 C6
|
|
!RING 6 C5 C4 N11 C10 N9 C8
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM C4 CG2R62 0.340
|
|
ATOM C5 CG2R62 -0.070 ! H6 O8
|
|
ATOM C6 CG2R61 -0.115 ! | ||
|
|
ATOM H6 HGR61 0.115 ! C6 C8 H9
|
|
ATOM C8 CG2R63 0.510 ! // \ / \ /
|
|
ATOM N9 NG2R61 -0.570 ! H1--C1 C5 N9
|
|
ATOM C10 CG2R63 0.450 ! | || |
|
|
ATOM N11 NG2R61 -0.490 ! H2--C2 C4 C10
|
|
ATOM H11 HGP1 0.360 ! \\ / \ / \\
|
|
ATOM O10 OG2D4 -0.450 ! C3 N11 O10
|
|
ATOM H9 HGP1 0.390 ! | |
|
|
ATOM O8 OG2D4 -0.470 ! H3 H11
|
|
ATOM H3 HGR61 0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM H1 HGR61 0.115
|
|
|
|
BOND C1 C2 C1 H1 C2 C3 C2 H2 C3 C4 C3 H3
|
|
BOND C4 C5 C5 C6 C5 C8 C6 C1 C6 H6 C8 N9
|
|
BOND C8 O8 N9 C10 N9 H9 C10 N11 C10 O10 N11 C4 N11 H11
|
|
IMPR C8 C5 N9 O8
|
|
IMPR C10 N9 N11 O10
|
|
IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C4 N11 C10 0.0000 0.00 -1.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N9 *C8 O8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N9 N11 *C10 O10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI RIN 0.000 ! C9H6O2, coumarin (CAS # 91-64-5), isg
|
|
GROUP
|
|
ATOM C7 CG2R61 -0.115
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM C5 CG2R62 -0.010
|
|
ATOM C10 CG2R62 0.400 ! H6 H4
|
|
ATOM C9 CG2R61 -0.115 ! | |
|
|
ATOM C8 CG2R61 -0.115 ! C6 C4 H3
|
|
ATOM H4 HGR62 0.230 ! // \ / \\ /
|
|
ATOM H7 HGR61 0.115 ! H7--C7 C5 C3
|
|
ATOM H6 HGR61 0.115 ! | || |
|
|
ATOM C4 CG2R62 -0.230 ! H8--C8 C10 C2
|
|
ATOM H9 HGR61 0.115 ! \\ / \ / \\
|
|
ATOM H8 HGR61 0.115 ! C9 O1 O2
|
|
ATOM C3 CG2R62 -0.260 ! |
|
|
ATOM H3 HGR62 0.200 ! H9
|
|
ATOM O1 OG3R60 -0.360
|
|
ATOM C2 CG2R63 0.490
|
|
ATOM O2 OG2D4 -0.460
|
|
|
|
BOND C7 C6 C7 C8 C7 H7 C6 C5 C6 H6 C5 C10 C5 C4
|
|
BOND C10 C9 C10 O1 C9 C8 C9 H9 C8 H8 H4 C4 C4 C3
|
|
BOND C3 H3 C3 C2 O1 C2 C2 O2
|
|
IMPR C2 C3 O2 O1
|
|
IC C5 C10 O1 C2 0.0000 0.00 -1.00 0.00 0.0000
|
|
IC O1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O1 C3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI YTS2 0.00 ! C8H6N2S2, 2,4(1H,3H)-quinazolinedithione (CAS # 5993-69-1), isg
|
|
!RING 6 C1 C2 C3 C4 C5 C6
|
|
!RING 6 C5 C4 N11 C10 N9 C8
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM C4 CG2R61 0.490
|
|
ATOM C5 CG2R61 0.120 ! H6 S8
|
|
ATOM C6 CG2R61 -0.115 ! | ||
|
|
ATOM H1 HGR61 0.115 ! C6 C8 H9
|
|
ATOM H2 HGR61 0.115 ! // \ / \ /
|
|
ATOM H3 HGR61 0.115 ! H1--C1 C5 N9
|
|
ATOM H6 HGR61 0.115 ! | || |
|
|
ATOM C8 CG2R63 0.100 ! H2--C2 C4 C10
|
|
ATOM S8 SG2D1 -0.240 ! \\ / \ / \\
|
|
ATOM N9 NG2R61 -0.600 ! C3 N11 S10
|
|
ATOM H9 HGP1 0.420 ! | |
|
|
ATOM C10 CG2R63 0.140 ! H3 H11
|
|
ATOM S10 SG2D1 -0.240
|
|
ATOM N11 NG2R61 -0.600
|
|
ATOM H11 HGP1 0.410
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 H1 C1 H2 C2
|
|
!BOND H3 C3 H6 C6 C5 C8 C8 S8 C8 N9 N9 H9 N9 C10
|
|
!BOND C10 S10 C10 N11 N11 H11 N11 C4 C6 C1
|
|
BOND H3 C3 H6 C6 C5 C8 C8 N9 N9 H9 N9 C10
|
|
BOND C10 N11 N11 H11 N11 C4 C6 C1
|
|
DOUB C8 S8 C10 S10 !
|
|
IMPR C8 C5 N9 S8
|
|
IMPR C10 N9 N11 S10
|
|
IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N9 *C8 S8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N9 N11 *C10 S10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI YT4S 0.00 ! C8H6N2OS, 2,3-dihydro-2-thioxo-4(1H)-quinazolinone (CAS # 13906-09-7), isg
|
|
!RING 6 C1 C2 C3 C4 C5 C6
|
|
!RING 6 C5 C4 N11 C10 N9 C8
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM C4 CG2R62 0.360
|
|
ATOM C5 CG2R62 -0.050 ! H6 O8
|
|
ATOM C6 CG2R61 -0.115 ! | ||
|
|
ATOM H1 HGR61 0.115 ! C6 C8 H9
|
|
ATOM H2 HGR61 0.115 ! // \ / \ /
|
|
ATOM H3 HGR61 0.115 ! H1--C1 C5 N9
|
|
ATOM H6 HGR61 0.115 ! | || |
|
|
ATOM C8 CG2R63 0.500 ! H2--C2 C4 C10
|
|
ATOM O8 OG2D4 -0.460 ! \\ / \ / \\
|
|
ATOM N9 NG2R61 -0.410 ! C3 N11 S10
|
|
ATOM H9 HGP1 0.370 ! | |
|
|
ATOM C10 CG2R63 -0.100 ! H3 H11
|
|
ATOM S10 SG2D1 -0.240
|
|
ATOM N11 NG2R61 -0.290
|
|
ATOM H11 HGP1 0.320
|
|
|
|
BOND C1 C2 C1 H1 C1 C6 C2 C3 C2 H2 C3 C4 C3 H3 C4 C5
|
|
!BOND C4 N11 C5 C8 C5 C6 C6 H6 N11 H11 N11 C10 C10 S10 C10 N9
|
|
!BOND N9 H9 N9 C8 C8 O8
|
|
BOND C4 N11 C5 C8 C5 C6 C6 H6 N11 H11 N11 C10 C10 N9
|
|
BOND N9 H9 N9 C8 C8 O8
|
|
DOUB C10 S10 !
|
|
IMPR C8 C5 N9 O8
|
|
IMPR C10 N11 N9 S10
|
|
IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N9 *C8 O8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N9 N11 *C10 S10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI YT2S 0.00 ! C8H6N2OS, 3,4-dihydro-4-thioxo-2(1H)-quinazolinone (CAS # 17796-47-3) isg
|
|
!RING 6 C1 C2 C3 C4 C5 C6
|
|
!RING 6 C5 C4 N11 C10 N9 C8
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM C4 CG2R62 0.340
|
|
ATOM C5 CG2R62 -0.040 ! H6 S8
|
|
ATOM C6 CG2R61 -0.115 ! | ||
|
|
ATOM C8 CG2R63 0.110 ! C6 C8 H9
|
|
ATOM S8 SG2D1 -0.280 ! // \ / \ /
|
|
ATOM N9 NG2R61 -0.310 ! H1--C1 C5 N9
|
|
ATOM H9 HGP1 0.310 ! | || |
|
|
ATOM C10 CG2R63 0.440 ! H2--C2 C4 C10
|
|
ATOM O10 OG2D4 -0.450 ! \\ / \ / \\
|
|
ATOM N11 NG2R61 -0.490 ! C3 N11 O10
|
|
ATOM H11 HGP1 0.370 ! | |
|
|
ATOM H1 HGR61 0.115 ! H3 H11
|
|
ATOM H2 HGR61 0.115
|
|
ATOM H3 HGR61 0.115
|
|
ATOM H6 HGR61 0.115
|
|
|
|
BOND C1 C6 C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4
|
|
!BOND C4 C5 C4 N11 C5 C6 C6 H6 C5 C8 C8 S8 C8 N9
|
|
!BOND N9 H9 N9 C10 C10 O10 C10 N11 N11 H11
|
|
BOND C4 C5 C4 N11 C5 C6 C6 H6 C5 C8 C8 N9
|
|
BOND N9 H9 N9 C10 C10 O10 C10 N11 N11 H11
|
|
DOUB C8 S8 !
|
|
IMPR C8 C5 N9 S8
|
|
IMPR C10 N9 N11 O10
|
|
IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N9 *C8 S8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N9 N11 *C10 O10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI TC243C 0.00 ! C8H6N2O, 4(3H)-quinazolinone (CAS # 491-36-1), isg
|
|
!RING 6 C1 C2 C3 C4 C5 C6
|
|
!RING 6 C5 C4 N11 C10 N9 C8
|
|
GROUP
|
|
ATOM H10 HGR62 0.150
|
|
ATOM H3 HGR61 0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM H1 HGR61 0.115 ! H6 O8
|
|
ATOM H6 HGR61 0.115 ! | ||
|
|
ATOM H9 HGP1 0.350 ! C6 C8 H9
|
|
ATOM C10 CG2R64 0.440 ! // \ / \ /
|
|
ATOM N11 NG2R62 -0.770 ! H1--C1 C5 N9
|
|
ATOM C4 CG2R62 0.340 ! | || |
|
|
ATOM C3 CG2R61 -0.115 ! H2--C2 C4 C10
|
|
ATOM C2 CG2R61 -0.115 ! \\ / \ // \
|
|
ATOM C1 CG2R61 -0.115 ! C3 N11 H10
|
|
ATOM C6 CG2R61 -0.115 ! |
|
|
ATOM C5 CG2R62 0.190 ! H3
|
|
ATOM C8 CG2R63 0.090
|
|
ATOM O8 OG2D4 -0.400
|
|
ATOM N9 NG2R61 -0.390
|
|
|
|
BOND C10 H10 C10 N11 C10 N9 N11 C4 C4 C3 C4 C5 C3 H3
|
|
BOND C3 C2 C2 H2 C2 C1 C1 H1 C1 C6 C6 H6 C6 C5
|
|
BOND C5 C8 C8 O8 C8 N9 N9 H9
|
|
IMPR C8 C5 N9 O8
|
|
IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N9 *C8 O8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N9 N11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 4PYO 0.00 ! C5H5NO, 4(1H)-pyridinone (CAS # 108-96-3), isg
|
|
!RING 6 C1 C21 C31 N1 C32 C22
|
|
GROUP
|
|
ATOM O1 OG2D4 -0.57
|
|
ATOM C1 CG2R63 0.46
|
|
ATOM C21 CG2R62 -0.38 ! H22 H32
|
|
ATOM C31 CG2R62 -0.07 ! | |
|
|
ATOM N1 NG2R61 -0.11 ! C22==C32
|
|
ATOM C32 CG2R62 -0.07 ! / \
|
|
ATOM C22 CG2R62 -0.38 ! O1==C1 N1--H1
|
|
ATOM H21 HGR62 0.22 ! \ /
|
|
ATOM H22 HGR62 0.22 ! C21==C31
|
|
ATOM H32 HGR62 0.20 ! | |
|
|
ATOM H31 HGR62 0.20 ! H21 H31
|
|
ATOM H1 HGP1 0.28
|
|
|
|
BOND O1 C1 C1 C21 C21 H21 C21 C31 C31 H31 C31 N1 N1 H1
|
|
BOND N1 C32 C32 H32 C32 C22 C22 H22 C22 C1
|
|
IMPR C1 C21 C22 O1
|
|
IC C1 C22 C32 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C22 C32 N1 C31 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C32 N1 C31 C21 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C22 C21 *C1 O1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C32 C1 *C22 H22 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C31 C1 *C21 H21 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C22 *C32 H32 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C21 *C31 H31 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C32 C31 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case
|
|
|
|
RESI 1PH4PO 0.00 ! C11H9NO, 1-phenyl-4(1H)-pyridinone (CAS # 39076-91-0), isg
|
|
!RING 6 N1 C2 C3 C4 C5 C6
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM O4 OG2D4 -0.570
|
|
ATOM C4 CG2R63 0.460
|
|
ATOM C3 CG2R62 -0.380
|
|
ATOM C2 CG2R62 -0.070
|
|
ATOM N1 NG2R67 -0.110
|
|
ATOM C6 CG2R62 -0.070
|
|
ATOM C5 CG2R62 -0.380
|
|
ATOM H3 HGR62 0.220 ! H5 H6 H8 H9
|
|
ATOM H5 HGR62 0.220 ! | | | |
|
|
ATOM H6 HGR62 0.200 ! C5==C6 C8==C9
|
|
ATOM H2 HGR62 0.200 ! / \ / \
|
|
ATOM C7 CG2R67 0.280 ! O4==C4 N1--C7 C10--H10
|
|
ATOM C8 CG2R61 -0.115 ! \ / \\ //
|
|
ATOM C9 CG2R61 -0.115 ! C3==C2 C12--C11
|
|
ATOM C10 CG2R61 -0.115 ! | | | |
|
|
ATOM C11 CG2R61 -0.115 ! H3 H2 H12 H11
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
|
|
BOND O4 C4 C4 C3 C4 C5 C3 C2 C3 H3 C5 H5 C2 N1 C2 H2 C5 C6
|
|
BOND C6 H6 C6 N1 N1 C7 C7 C8 C7 C12 C12 C11 C12 H12 C8 C9 C8 H8
|
|
BOND C11 C10 C11 H11 C9 C10 C9 H9 C10 H10
|
|
IMPR C4 C3 C5 O4
|
|
IC C4 C5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C5 C3 *C4 O4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C3 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI 21QU 0.00 ! C9H7NO, 2(1H)-quinolinone (CAS # 59-31-4), isg
|
|
!RING 6 C1 C2 C3 C4 C5 C6
|
|
!RING 6 C5 C4 N11 C10 C9 C8
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM C4 CG2R62 0.280
|
|
ATOM C5 CG2R62 -0.090 ! H6 H8
|
|
ATOM C6 CG2R61 -0.115 ! | |
|
|
ATOM H11 HGP1 0.300 ! C6 C8 H9
|
|
ATOM C8 CG2R62 -0.200 ! // \ / \\ /
|
|
ATOM C9 CG2R62 -0.180 ! H1--C1 C5 C9
|
|
ATOM C10 CG2R63 0.240 ! | || |
|
|
ATOM N11 NG2R61 -0.260 ! H2--C2 C4 C10
|
|
ATOM H6 HGR61 0.115 ! \\ / \ / \\
|
|
ATOM H1 HGR61 0.115 ! C3 N11 O10
|
|
ATOM H2 HGR61 0.115 ! | |
|
|
ATOM H3 HGR61 0.115 ! H3 H11
|
|
ATOM H8 HGR62 0.220
|
|
ATOM H9 HGR62 0.180
|
|
ATOM O10 OG2D4 -0.490
|
|
|
|
BOND O10 C10 N11 C10 N11 H11 N11 C4 C10 C9 H3 C3 H2 C2 C4 C3
|
|
BOND C4 C5 C3 C2 C2 C1 H9 C9 C9 C8 C1 H1 C1 C6 C5 C8
|
|
BOND C5 C6 C8 H8 C6 H6
|
|
IMPR C10 C9 N11 O10
|
|
IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C5 *C4 N11 0.0000 0.00 179.00 0.00 0.0000
|
|
IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C8 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 N11 *C10 O10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 1PH2PO 0.00 ! C11H9NO, 1-phenyl-2(1H)-pyridinone (CAS # 13131-02-7), isg
|
|
!RING 6 N1 C2 C3 C4 C5 C6
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM N1 NG2R67 -0.130
|
|
ATOM C2 CG2R63 0.160
|
|
ATOM O2 OG2D4 -0.480
|
|
ATOM C3 CG2R62 -0.260
|
|
ATOM H3 HGR62 0.220
|
|
ATOM C4 CG2R62 -0.220
|
|
ATOM H4 HGR62 0.220
|
|
ATOM C5 CG2R62 -0.220 ! H3 O2 H8 H9
|
|
ATOM H5 HGR62 0.150 ! | || | |
|
|
ATOM C6 CG2R62 0.150 ! C3--C2 C8==C9
|
|
ATOM H6 HGR62 0.130 ! // \ / \
|
|
ATOM C7 CG2R67 0.280 ! H4--C4 N1--C7 C10--H10
|
|
ATOM C8 CG2R61 -0.115 ! \ / \\ //
|
|
ATOM C9 CG2R61 -0.115 ! C5==C6 C12--C11
|
|
ATOM C10 CG2R61 -0.115 ! | | | |
|
|
ATOM C11 CG2R61 -0.115 ! H5 H6 H12 H11
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
|
|
BOND C2 N1 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5
|
|
BOND C5 C6 C6 H6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8
|
|
BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12
|
|
IMPR C2 C3 N1 O2
|
|
IC C4 C5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI 3PHURA 0.00 ! C10H8N2O2, 3-phenyl-2,4(1H,3H)-pyrimidinedione (CAS # 4260-40-6), isg
|
|
!RING 6 N1 C2 C3 C4 N5 C6
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM N1 NG2R67 -0.530
|
|
ATOM C2 CG2R63 0.400
|
|
ATOM O2 OG2D4 -0.460
|
|
ATOM C3 CG2R62 -0.200
|
|
ATOM H3 HGR62 0.150
|
|
ATOM C4 CG2R62 0.110
|
|
ATOM H4 HGR62 0.180
|
|
ATOM N5 NG2R61 -0.370 ! H3 O2 H8 H9
|
|
ATOM H5 HGP1 0.350 ! | || | |
|
|
ATOM C6 CG2R63 0.440 ! C3--C2 C8==C9
|
|
ATOM O6 OG2D4 -0.450 ! // \ / \
|
|
ATOM C7 CG2R67 0.380 ! H4--C4 N1--C7 C10--H10
|
|
ATOM C8 CG2R61 -0.115 ! \ / \\ //
|
|
ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11
|
|
ATOM C10 CG2R61 -0.115 ! | || | |
|
|
ATOM C11 CG2R61 -0.115 ! H5 O6 H12 H11
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
|
|
BOND C2 N1 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5
|
|
BOND N5 C6 C6 O6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8
|
|
BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12
|
|
IMPR C2 C3 N1 O2
|
|
IMPR C6 N5 N1 O6
|
|
IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N5 *C6 O6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI URA2S 0.00 ! C4H4N2OS, 2,3-dihydro-2-thioxo-4(1H)pyrimidinone (CAS # 141-90-2), isg
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM C2 CG2R63 -0.04
|
|
ATOM C4 CG2R63 0.52 ! O4
|
|
ATOM C5 CG2R62 -0.24 ! ||
|
|
ATOM C6 CG2R62 0.08 ! C4 H3
|
|
ATOM H1 HGP1 0.33 ! / \ /
|
|
ATOM H3 HGP1 0.37 ! H5--C5 N3
|
|
ATOM H5 HGR62 0.17 ! || |
|
|
ATOM H6 HGR62 0.20 ! H6--C6 C2
|
|
ATOM O4 OG2D4 -0.49 ! \ / \\
|
|
ATOM S2 SG2D1 -0.30 ! N1 S2
|
|
ATOM N1 NG2R61 -0.22 ! |
|
|
ATOM N3 NG2R61 -0.38 ! H1
|
|
|
|
!BOND C2 S2 C2 N1 C2 N3 C4 C5 C4 O4 C4 N3
|
|
!BOND C5 C6 C5 H5 C6 H6 C6 N1 H1 N1 H3 N3
|
|
BOND C2 N1 C2 N3 C4 C5 C4 O4 C4 N3
|
|
BOND C5 C6 C5 H5 C6 H6 C6 N1 H1 N1 H3 N3
|
|
DOUB C2 S2 !
|
|
IMPR C2 N1 N3 S2
|
|
IMPR C4 C5 N3 O4
|
|
IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3 C5 *C4 O4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C6 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case
|
|
|
|
RESI 3PH2SR 0.00 ! C10H8N2OS, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone (CAS # 53632-80-7), isg
|
|
!RING 6 N1 C2 C3 C4 N5 C6
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM N1 NG2R67 -0.380
|
|
ATOM C2 CG2R63 0.520
|
|
ATOM O2 OG2D4 -0.490
|
|
ATOM C3 CG2R62 -0.240
|
|
ATOM H3 HGR62 0.170
|
|
ATOM C4 CG2R62 0.080
|
|
ATOM H4 HGR62 0.200
|
|
ATOM N5 NG2R61 -0.220 ! H3 O2 H8 H9
|
|
ATOM H5 HGP1 0.330 ! | || | |
|
|
ATOM C6 CG2R63 -0.040 ! C3--C2 C8==C9
|
|
ATOM S6 SG2D1 -0.300 ! // \ / \
|
|
ATOM C7 CG2R67 0.370 ! H4--C4 N1--C7 C10--H10
|
|
ATOM C8 CG2R61 -0.115 ! \ / \\ //
|
|
ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11
|
|
ATOM C10 CG2R61 -0.115 ! | || | |
|
|
ATOM C11 CG2R61 -0.115 ! H5 S6 H12 H11
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
|
|
BOND C2 N1 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5
|
|
!BOND N5 C6 C6 S6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8
|
|
!BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12
|
|
BOND N5 C6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8
|
|
BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12
|
|
DOUB C6 S6 !
|
|
IMPR C2 C3 N1 O2
|
|
IMPR C6 N5 N1 S6
|
|
IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N5 *C6 S6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI URA4S 0.00 ! C4H4N2OS, 3,4-dihydro-4-thioxo-2(1H)-pyrimidinone (CAS # 591-28-6), isg
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM C2 CG2R63 0.41
|
|
ATOM C4 CG2R63 0.11 ! S4
|
|
ATOM C5 CG2R62 -0.31 ! ||
|
|
ATOM C6 CG2R62 0.04 ! C4 H3
|
|
ATOM H1 HGP1 0.35 ! / \ /
|
|
ATOM H3 HGP1 0.34 ! H5--C5 N3
|
|
ATOM H5 HGR62 0.20 ! || |
|
|
ATOM H6 HGR62 0.23 ! H6--C6 C2
|
|
ATOM S4 SG2D1 -0.28 ! \ / \\
|
|
ATOM O2 OG2D4 -0.44 ! N1 O2
|
|
ATOM N1 NG2R61 -0.30 ! |
|
|
ATOM N3 NG2R61 -0.35 ! H1
|
|
|
|
!BOND C2 O2 C2 N1 C2 N3 C4 C5 C4 S4 C4 N3 C5 C6
|
|
!BOND C5 H5 C6 H6 C6 N1 H1 N1 H3 N3
|
|
BOND C2 O2 C2 N1 C2 N3 C4 C5 C4 N3 C5 C6
|
|
BOND C5 H5 C6 H6 C6 N1 H1 N1 H3 N3
|
|
DOUB C4 S4 !
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C5 N3 S4
|
|
IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3 C5 *C4 S4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C6 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case
|
|
|
|
RESI 3PH4SR 0.00 ! C10H8N2OS, 2,3-dihydro-3-phenyl-2-oxo-4(1H)pyrimidinethione, isg
|
|
!RING 6 N1 C2 C3 C4 N5 C6
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM N1 NG2R67 -0.350
|
|
ATOM C2 CG2R63 0.110
|
|
ATOM S2 SG2D1 -0.280
|
|
ATOM C3 CG2R62 -0.310
|
|
ATOM H3 HGR62 0.200
|
|
ATOM C4 CG2R62 0.040
|
|
ATOM H4 HGR62 0.230
|
|
ATOM N5 NG2R61 -0.300 ! H3 S2 H8 H9
|
|
ATOM H5 HGP1 0.350 ! | || | |
|
|
ATOM C6 CG2R63 0.410 ! C3--C2 C8==C9
|
|
ATOM O6 OG2D4 -0.440 ! // \ / \
|
|
ATOM C7 CG2R67 0.340 ! H4--C4 N1--C7 C10--H10
|
|
ATOM C8 CG2R61 -0.115 ! \ / \\ //
|
|
ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11
|
|
ATOM C10 CG2R61 -0.115 ! | || | |
|
|
ATOM C11 CG2R61 -0.115 ! H5 O6 H12 H11
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
|
|
!BOND C2 N1 C2 S2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5
|
|
!BOND N5 C6 C6 O6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8
|
|
!BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12
|
|
BOND C2 N1 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5
|
|
BOND N5 C6 C6 O6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8
|
|
BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12
|
|
DOUB C2 S2 !
|
|
IMPR C2 C3 N1 S2
|
|
IMPR C6 N5 N1 O6
|
|
IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N5 *C6 O6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI URA24S 0.00 ! C4H4N2S2, 2,4(1H,3H)-pyrimidinedithione (CAS # 2001-93-6), isg
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.12
|
|
ATOM C2 CG2R63 -0.13 ! S4
|
|
ATOM N3 NG2R61 -0.17 ! ||
|
|
ATOM C4 CG2R63 0.04 ! C4 H3
|
|
ATOM C5 CG2R61 -0.17 ! / \ /
|
|
ATOM C6 CG2R61 -0.06 ! H5--C5 N3
|
|
ATOM H1 HGP1 0.33 ! || |
|
|
ATOM H3 HGP1 0.32 ! H6--C6 C2
|
|
ATOM H5 HGR62 0.19 ! \ / \\
|
|
ATOM H6 HGR62 0.26 ! N1 S2
|
|
ATOM S4 SG2D1 -0.26 ! |
|
|
ATOM S2 SG2D1 -0.23 ! H1
|
|
|
|
!BOND N1 H1 N1 C2 N1 C6 C2 S2 C2 N3 N3 H3 N3 C4
|
|
!BOND C4 S4 C4 C5 C5 H5 C5 C6 C6 H6
|
|
BOND N1 H1 N1 C2 N1 C6 C2 N3 N3 H3 N3 C4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 H6
|
|
DOUB C2 S2 C4 S4 !
|
|
IMPR C2 N1 N3 S2
|
|
IMPR C4 C5 N3 S4
|
|
IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3 C5 *C4 S4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C6 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case
|
|
|
|
RESI 3PH24S 0.00 ! C10H8N2S2, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione, isg
|
|
!RING 6 N1 C2 C3 C4 N5 C6
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM N1 NG2R67 -0.170
|
|
ATOM C2 CG2R63 0.040
|
|
ATOM S2 SG2D1 -0.260
|
|
ATOM C3 CG2R61 -0.170
|
|
ATOM H3 HGR62 0.190
|
|
ATOM C4 CG2R61 -0.060
|
|
ATOM H4 HGR62 0.260
|
|
ATOM N5 NG2R61 -0.120 ! H3 S2 H8 H9
|
|
ATOM H5 HGP1 0.330 ! | || | |
|
|
ATOM C6 CG2R63 -0.130 ! C3--C2 C8==C9
|
|
ATOM S6 SG2D1 -0.230 ! // \ / \
|
|
ATOM C7 CG2R67 0.320 ! H4--C4 N1--C7 C10--H10
|
|
ATOM C8 CG2R61 -0.115 ! \ / \\ //
|
|
ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11
|
|
ATOM C10 CG2R61 -0.115 ! | || | |
|
|
ATOM C11 CG2R61 -0.115 ! H5 S6 H12 H11
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
|
|
!BOND C2 N1 C2 S2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5
|
|
!BOND N5 C6 C6 S6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8
|
|
!BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12
|
|
BOND C2 N1 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5
|
|
BOND N5 C6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8
|
|
BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12
|
|
DOUB C2 S2 C6 S6 !
|
|
IMPR C2 C3 N1 S2
|
|
IMPR C6 N5 N1 S6
|
|
IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N5 *C6 S6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI 43HPY 0.00 ! C4H4N2O, 4(3H)-pyrimidinone (CAS # 4562-27-0), isg
|
|
!RING 6 C1 N2 C3 N4 C5 C6
|
|
GROUP
|
|
ATOM C6 CG2R62 -0.21
|
|
ATOM C5 CG2R62 0.35 ! O1
|
|
ATOM N4 NG2R62 -0.76 ! ||
|
|
ATOM C3 CG2R64 0.42 ! C1 H2
|
|
ATOM N2 NG2R61 -0.30 ! / \ /
|
|
ATOM H2 HGP1 0.33 ! H6--C6 N2
|
|
ATOM C1 CG2R63 0.21 ! || |
|
|
ATOM O1 OG2D4 -0.46 ! H5--C5 C3
|
|
ATOM H6 HGR62 0.15 ! \ // \
|
|
ATOM H5 HGR62 0.11 ! N4 H3
|
|
ATOM H3 HGR62 0.16
|
|
|
|
BOND C6 C1 C6 C5 C6 H6 C5 N4 C5 H5
|
|
BOND N4 C3 C3 N2 C3 H3 N2 H2 N2 C1 C1 O1
|
|
IMPR C1 C6 N2 O1
|
|
IC C1 N2 C3 N4 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N2 C3 N4 C5 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C3 N4 C5 C6 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N2 C6 *C1 O1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C3 C1 *N2 H2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C5 C1 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N4 N2 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N4 C6 *C5 H5 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case
|
|
|
|
RESI 43PPY 0.00 ! C10H8N2O, 3-phenyl-4(3H)-pyrimidinone (CAS # 52090-51-4), isg
|
|
!RING 6 N1 C2 C3 C4 N5 C6
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM N1 NG2R67 -0.300
|
|
ATOM C2 CG2R63 0.210
|
|
ATOM O2 OG2D4 -0.460
|
|
ATOM C3 CG2R62 -0.210
|
|
ATOM H3 HGR62 0.150
|
|
ATOM C4 CG2R62 0.350
|
|
ATOM H4 HGR62 0.110 ! H3 O2 H8 H9
|
|
ATOM N5 NG2R62 -0.760 ! \ // \ /
|
|
ATOM C6 CG2R64 0.420 ! C3--C2 C8--C9
|
|
ATOM H6 HGR62 0.160 ! // \ // \\
|
|
ATOM C7 CG2R67 0.330 ! H4--C4 N1--C7 C10--H10
|
|
ATOM C8 CG2R61 -0.115 ! \ / \ /
|
|
ATOM C9 CG2R61 -0.115 ! N5==C6 C12==C11
|
|
ATOM C10 CG2R61 -0.115 ! \ / \
|
|
ATOM C11 CG2R61 -0.115 ! H6 H12 H11
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
|
|
BOND N1 C7 N1 C2 N1 C6 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4
|
|
BOND C4 N5 N5 C6 C6 H6 C7 C8 C8 H8 C8 C9 C9 H9
|
|
BOND C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 C12 C7
|
|
IMPR C2 C3 N1 O2
|
|
IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI 43HSPY 0.00 ! C4H4N2S, 4(3H)-pyrimidinethione (CAS # 1450-86-8), isg
|
|
!RING 6 C1 N2 C3 N4 C5 C6
|
|
GROUP
|
|
ATOM C6 CG2R61 -0.03
|
|
ATOM C5 CG2R61 0.21 ! S1
|
|
ATOM N4 NG2R62 -0.73 ! ||
|
|
ATOM C3 CG2R64 0.59 ! C1 H2
|
|
ATOM N2 NG2R61 -0.24 ! / \ /
|
|
ATOM H2 HGP1 0.32 ! H6--C6 N2
|
|
ATOM C1 CG2R63 -0.37 ! || |
|
|
ATOM S1 SG2D1 -0.21 ! H5--C5 C3
|
|
ATOM H6 HGR62 0.16 ! \ // \
|
|
ATOM H5 HGR62 0.17 ! N4 H3
|
|
ATOM H3 HGR62 0.13
|
|
|
|
!BOND C1 S1 C1 N2 C1 C6 N2 H2 N2 C3
|
|
!BOND C3 H3 C3 N4 N4 C5 C5 H5 C5 C6 C6 H6
|
|
BOND C1 N2 C1 C6 N2 H2 N2 C3
|
|
BOND C3 H3 C3 N4 N4 C5 C5 H5 C5 C6 C6 H6
|
|
DOUB C1 S1 !
|
|
IMPR C1 C6 N2 S1
|
|
IC C1 N2 C3 N4 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N2 C3 N4 C5 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C3 N4 C5 C6 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N2 C6 *C1 S1 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C3 C1 *N2 H2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C5 C1 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N4 N2 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N4 C6 *C5 H5 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case
|
|
|
|
RESI 43HSPP 0.00 ! C10H8N2S, 3-phenyl-4(3H)-pyrimidinethione, isg
|
|
!RING 6 N1 C2 C3 C4 N5 C6
|
|
!RING 6 C7 C8 C9 C10 C11 C12
|
|
GROUP
|
|
ATOM N1 NG2R67 -0.240
|
|
ATOM C2 CG2R63 -0.370
|
|
ATOM S2 SG2D1 -0.210
|
|
ATOM C3 CG2R61 -0.030
|
|
ATOM H3 HGR62 0.160
|
|
ATOM C4 CG2R61 0.210
|
|
ATOM H4 HGR62 0.170 ! H3 S2 H8 H9
|
|
ATOM N5 NG2R62 -0.730 ! \ // \ /
|
|
ATOM C6 CG2R64 0.590 ! C3--C2 C8--C9
|
|
ATOM H6 HGR62 0.130 ! // \ // \\
|
|
ATOM C7 CG2R67 0.320 ! H4--C4 N1--C7 C10--H10
|
|
ATOM C8 CG2R61 -0.115 ! \ / \ /
|
|
ATOM C9 CG2R61 -0.115 ! N5==C6 C12==C11
|
|
ATOM C10 CG2R61 -0.115 ! \ / \
|
|
ATOM C11 CG2R61 -0.115 ! H6 H12 H11
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
|
|
!BOND N1 C7 N1 C2 N1 C6 C2 S2 C2 C3 C3 H3 C3 C4 C4 H4
|
|
!BOND C4 N5 N5 C6 C6 H6 C7 C8 C8 H8 C8 C9 C9 H9
|
|
!BOND C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 C12 C7
|
|
BOND N1 C7 N1 C2 N1 C6 C2 C3 C3 H3 C3 C4 C4 H4
|
|
BOND C4 N5 N5 C6 C6 H6 C7 C8 C8 H8 C8 C9 C9 H9
|
|
BOND C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 C12 C7
|
|
DOUB C2 S2 !
|
|
IMPR C2 C3 N1 S2
|
|
IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI 4O2SM 0.00 ! C5H6N2OS, 2-(methylthio)-4(3H)-pyrimidinone (CAS # 5751-20-2), isg
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.76
|
|
ATOM C2 CG2R64 0.58 ! O4
|
|
ATOM N3 NG2R61 -0.30 ! ||
|
|
ATOM C4 CG2R63 0.21 ! C4 H3
|
|
ATOM C5 CG2R62 -0.21 ! / \ /
|
|
ATOM C6 CG2R62 0.35 ! H5--C5 N3
|
|
ATOM H3 HGP1 0.33 ! || |
|
|
ATOM H5 HGR62 0.15 ! H6--C6 C2
|
|
ATOM H6 HGR62 0.11 ! \ // \
|
|
ATOM O4 OG2D4 -0.46 ! N1 S2
|
|
ATOM S2 SG311 -0.07 ! |
|
|
ATOM C7 CG331 -0.20 ! H72--C7--H73
|
|
ATOM H71 HGA3 0.09 ! |
|
|
ATOM H72 HGA3 0.09 ! H71
|
|
ATOM H73 HGA3 0.09
|
|
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C5
|
|
BOND C5 H5 C5 C6 C6 H6 S2 C7 C7 H71 C7 H72 C7 H73
|
|
IMPR C4 C5 N3 O4
|
|
IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3 C5 *C4 O4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case
|
|
IC N3 C2 S2 C7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 S2 C7 H71 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC C2 S2 C7 H72 0.0000 0.0000 -60.0000 0.0000 0.0000
|
|
IC C2 S2 C7 H73 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI 2SMPYR 0.00 ! C5H6N2S, 2-(methylthio)-pyrimidine (CAS # 823-09-6), isg
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.730
|
|
ATOM C2 CG2R64 0.640 ! H6
|
|
ATOM N3 NG2R62 -0.730 ! |
|
|
ATOM C4 CG2R61 0.290 ! C6
|
|
ATOM C5 CG2R61 -0.115 ! / \\
|
|
ATOM C6 CG2R61 0.290 ! H5--C5 N1
|
|
ATOM H4 HGR62 0.120 ! || |
|
|
ATOM H5 HGR61 0.115 ! H4--C4 C2
|
|
ATOM H6 HGR62 0.120 ! \ // \
|
|
ATOM S7 SG311 -0.070 ! N3 S7
|
|
ATOM C8 CG331 -0.200 ! |
|
|
ATOM H81 HGA3 0.090 ! H81--C8--H83
|
|
ATOM H82 HGA3 0.090 ! |
|
|
ATOM H83 HGA3 0.090 ! H82
|
|
|
|
BOND N1 C2 N1 C6 C2 S7 C2 N3 N3 C4 C4 H4 C4 C5
|
|
BOND C5 H5 C5 C6 C6 H6 S7 C8 C8 H81 C8 H82 C8 H83
|
|
IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC N3 C5 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC N1 N3 *C2 S7 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case
|
|
IC N3 C2 S7 C8 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C2 S7 C8 H81 0.0000 0.0000 60.0000 0.0000 0.0000
|
|
IC C2 S7 C8 H82 0.0000 0.0000 -60.0000 0.0000 0.0000
|
|
IC C2 S7 C8 H83 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
|
|
RESI NZAD 0.00 ! C9H11NO, N-benzylacetamide (CAS # 588-46-5), isg
|
|
GROUP
|
|
ATOM C1 CG2R61 0.000
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM C5 CG2R61 -0.115
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
ATOM H3 HGR61 0.115
|
|
ATOM H4 HGR61 0.115 ! H5 H6 O9 H102
|
|
ATOM H5 HGR61 0.115 ! | | \\ |
|
|
ATOM H6 HGR61 0.115 ! C5==C6 H71 C9--C10--H103
|
|
GROUP ! / \ | / |
|
|
ATOM C7 CG321 -0.020 ! H4--C4 C1--C7--N8 H101
|
|
ATOM H71 HGA2 0.090 ! \\ // | |
|
|
ATOM H72 HGA2 0.090 ! C3--C2 H72 H8
|
|
ATOM N8 NG2S1 -0.470 ! | |
|
|
ATOM H8 HGP1 0.310 ! H3 H2
|
|
ATOM C9 CG2O1 0.510
|
|
ATOM O9 OG2D1 -0.510
|
|
GROUP
|
|
ATOM C10 CG331 -0.270
|
|
ATOM H101 HGA3 0.090
|
|
ATOM H102 HGA3 0.090
|
|
ATOM H103 HGA3 0.090
|
|
|
|
BOND C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5
|
|
BOND C5 C6 C6 H6 C6 C1 C1 C7 C7 H71 C7 H72 C7 N8 N8 H8
|
|
BOND N8 C9 C9 O9 C9 C10 C10 H101 C10 H102 C10 H103
|
|
IMPR C9 C10 N8 O9
|
|
IC C4 C5 C6 C1 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C5 C6 C1 C2 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
IC C6 C2 *C1 C7 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C5 C1 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000
|
|
IC C6 C1 C7 N8 0.0000 0.0000 70.0000 0.0000 0.0000 ! Orig 180
|
|
IC C1 N8 *C7 H71 0.0000 0.0000 120.0000 0.0000 0.0000 ! Orig 60
|
|
IC C1 N8 *C7 H72 0.0000 0.0000 -120.0000 0.0000 0.0000 ! Orig -60
|
|
IC C1 C7 N8 C9 0.0000 0.0000 -90.0000 0.0000 0.0000 ! Orig 180
|
|
IC C7 C9 *N8 H8 0.0000 0.0000 -160.0000 0.0000 0.0000 ! Orig 180
|
|
IC C7 N8 C9 C10 0.0000 0.0000 180.0000 0.0000 0.0000 ! Orig 180
|
|
IC N8 C10 *C9 O9 0.0000 0.0000 -180.0000 0.0000 0.0000 ! Orig 180
|
|
IC N8 C9 C10 H101 0.0000 0.0000 -150.0000 0.0000 0.0000 ! Orig 90
|
|
IC H101 C9 *C10 H102 0.0000 0.0000 -120.0000 0.0000 0.0000 ! Orig -30
|
|
IC H101 C9 *C10 H103 0.0000 0.0000 120.0000 0.0000 0.0000 ! Orig 150
|
|
|
|
RESI NMSM -1.00 ! CH4NO3S, N-methyl-sulfamate, my & kevo
|
|
GROUP
|
|
ATOM S1 SG3O1 0.62
|
|
ATOM O11 OG2P1 -0.50
|
|
ATOM O12 OG2P1 -0.50
|
|
ATOM O13 OG2P1 -0.50 ! O11 H21 H31
|
|
ATOM N2 NG2S3 -0.52 ! \\ | /
|
|
ATOM H21 HGP1 0.33 ! (-) O12=S1--N2--C3--H32
|
|
ATOM C3 CG331 -0.20 ! // \
|
|
ATOM H31 HGA3 0.09 ! O13 H33
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND S1 O11 S1 O12 S1 O13 S1 N2 N2 H21
|
|
BOND N2 C3 C3 H31 C3 H32 C3 H33
|
|
IC S1 N2 C3 H31 0.0000 0.00 -60.42 0.00 0.0000
|
|
IC N2 H31 *C3 H32 0.0000 0.00 117.9 0.00 0.0000
|
|
IC N2 H31 *C3 H33 0.0000 0.00 -123.1 0.00 0.0000
|
|
IC H31 C3 N2 H21 0.0000 0.00 -176.0 0.00 0.0000
|
|
IC C3 N2 S1 O11 0.0000 0.00 -51.92 0.00 0.0000
|
|
IC N2 O11 *S1 O12 0.0000 0.00 -112.5 0.00 0.0000
|
|
IC N2 O11 *S1 O13 0.0000 0.00 110.8 0.00 0.0000
|
|
|
|
RESI NESM -1.00 ! C2H6NO3S, N-ethyl-sulfamate, my
|
|
GROUP
|
|
ATOM S1 SG3O1 0.62
|
|
ATOM O11 OG2P1 -0.50
|
|
ATOM O12 OG2P1 -0.50
|
|
ATOM O13 OG2P1 -0.50
|
|
ATOM N2 NG2S3 -0.52 ! O11 H21 H31 H41
|
|
ATOM H21 HGP1 0.33 ! \\ | / /
|
|
ATOM C3 CG321 -0.11 ! (-) O12=S1--N2--C3 -- C4 - H42
|
|
ATOM H31 HGA2 0.09 ! // \ \
|
|
ATOM H32 HGA2 0.09 ! O13 H32 H43
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
|
|
BOND S1 O11 S1 O12 S1 O13 S1 N2 N2 H21 N2 C3
|
|
BOND C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 H43
|
|
IC S1 N2 C3 H31 0.0000 0.00 -60.42 0.00 0.0000
|
|
IC N2 H31 *C3 H32 0.0000 0.00 117.9 0.00 0.0000
|
|
IC N2 H31 *C3 C4 0.0000 0.00 -126.1 0.00 0.0000
|
|
IC H31 C3 N2 H21 0.0000 0.00 -176.0 0.00 0.0000
|
|
IC C3 N2 S1 O11 0.0000 0.00 -51.92 0.00 0.0000
|
|
IC N2 O11 *S1 O12 0.0000 0.00 -112.5 0.00 0.0000
|
|
IC N2 O11 *S1 O13 0.0000 0.00 110.8 0.00 0.0000
|
|
IC N2 C3 C4 H41 0.0000 0.00 -58.51 0.00 0.0000
|
|
IC C3 H41 *C4 H42 0.0000 0.00 122.1 0.00 0.0000
|
|
IC C3 H41 *C4 H43 0.0000 0.00 -120.4 0.00 0.0000
|
|
|
|
RESI MESI 0.000 ! C3H10N2O2S, N-methyl,N'-ethylsulfamide, rting
|
|
GROUP
|
|
ATOM C1 CG331 -0.02
|
|
ATOM N2 NG311 -0.63
|
|
ATOM H2 HGP1 0.37 ! H11 H2 O31 H4 H51 H61
|
|
ATOM H11 HGA3 0.09 ! | | || | | /
|
|
ATOM H13 HGA3 0.09 ! H12-C1-N2-S3-N4-C5-C6-H62
|
|
ATOM H12 HGA3 0.09 ! | || | \
|
|
ATOM S3 SG3O2 0.80 ! H13 O32 H52 H63
|
|
ATOM N4 NG311 -0.50
|
|
ATOM H4 HGP1 0.33
|
|
ATOM C5 CG321 0.06
|
|
ATOM C6 CG331 -0.27
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
ATOM O31 OG2P1 -0.43
|
|
ATOM O32 OG2P1 -0.43
|
|
|
|
BOND C1 N2 C1 H11 C1 H13 C1 H12 N2 H2
|
|
BOND N2 S3 S3 N4 S3 O31 S3 O32 N4 H4
|
|
BOND N4 C5 C5 C6 C5 H51 C5 H52 C6 H61 C6 H62 C6 H63
|
|
IC C1 N2 S3 O32 1.46875 116.231 -165.443 104.674 1.46516
|
|
IC C1 N2 S3 O31 1.46875 116.231 -32.882 113.246 1.46416
|
|
IC C1 N2 S3 N4 1.46875 116.231 77.486 97.671 1.67030
|
|
IC N2 S3 N4 C5 1.66703 97.671 -162.329 116.007 1.47543
|
|
IC N2 S3 N4 H4 1.66703 97.671 69.008 108.612 1.02191
|
|
IC O31 S3 N4 H4 1.46416 105.323 -174.260 108.612 1.02191
|
|
IC O32 S3 N4 H4 1.46516 113.734 -47.774 108.612 1.02191
|
|
IC H51 C5 N4 H4 1.09138 106.498 -178.564 113.090 1.02191
|
|
IC H52 C5 N4 H4 1.09413 105.601 -64.441 113.090 1.02191
|
|
IC H51 C5 C6 H61 1.09138 111.162 -178.617 110.870 1.09423
|
|
IC H51 C5 C6 H62 1.09138 111.162 -58.335 111.115 1.09210
|
|
IC H51 C5 C6 H63 1.09138 111.162 61.785 110.137 1.09428
|
|
IC H52 C5 C6 H61 1.09413 110.839 61.859 110.870 1.09423
|
|
IC H52 C5 C6 H62 1.09413 110.839 -177.859 111.115 1.09210
|
|
IC H52 C5 C6 H63 1.09413 110.839 -57.738 110.137 1.09428
|
|
IC S3 N2 C1 H11 1.66703 116.231 -59.314 108.009 1.08999
|
|
IC S3 N2 C1 H12 1.66703 116.231 61.802 113.066 1.09416
|
|
IC S3 N2 C1 H13 1.66703 116.231 -176.624 107.554 1.09122
|
|
IC H2 N2 C1 H11 1.02043 114.022 175.001 108.009 1.08999
|
|
IC H2 N2 C1 H12 1.02043 114.022 -63.884 113.066 1.09416
|
|
IC H2 N2 C1 H13 1.02043 114.022 57.691 107.554 1.09416
|
|
IC S3 N4 C5 C6 1.67030 116.007 -68.483 114.796 1.52388
|
|
IC S3 N4 C5 H51 1.67030 116.007 54.992 106.498 1.09138
|
|
IC S3 N4 C5 H52 1.67030 116.007 169.115 105.601 1.09413
|
|
IC N4 C5 C6 H61 1.47543 114.796 -57.668 110.870 1.09423
|
|
IC N4 C5 C6 H62 1.47543 114.796 62.614 111.115 1.09210
|
|
IC N4 C5 C6 H63 1.47543 114.796 -177.165 110.137 1.09428
|
|
|
|
RESI NACT -1.000 ! C4H8NO4S, N-acetyltaurine, xxwy
|
|
GROUP
|
|
ATOM S SG3O1 0.73
|
|
ATOM O1 OG2P1 -0.55
|
|
ATOM O2 OG2P1 -0.55 ! O1
|
|
ATOM O3 OG2P1 -0.55 ! |
|
|
ATOM C1 CG321 -0.26 ! O2---S---O3
|
|
ATOM H11 HGA2 0.09 ! |
|
|
ATOM H12 HGA2 0.09 ! H11-C1-H12
|
|
ATOM C2 CG321 -0.02 ! |
|
|
ATOM H21 HGA2 0.09 ! H21-C2-H22
|
|
ATOM H22 HGA2 0.09 ! |
|
|
ATOM N NG2S1 -0.47 ! N-H
|
|
ATOM H HGP1 0.31 ! |
|
|
ATOM C CG2O1 0.51 ! C=O
|
|
ATOM O OG2D1 -0.51 ! |
|
|
ATOM C3 CG331 -0.27 ! H31-C3-H32
|
|
ATOM H31 HGA3 0.09 ! |
|
|
ATOM H32 HGA3 0.09 ! H33
|
|
ATOM H33 HGA3 0.09
|
|
|
|
BOND S O1 S O2 S O3
|
|
BOND S C1 C1 H11 C1 H12
|
|
BOND C1 C2 C2 H21 C2 H22
|
|
BOND C2 N N C N H
|
|
BOND C C3 C3 H31 C3 H32
|
|
BOND C3 H33
|
|
DOUBLE C O
|
|
IMPR C C3 N O
|
|
IC C2 C1 S O1 0.0 0.00 180.00 0.0 0.0
|
|
IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0
|
|
IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0
|
|
IC S C2 *C1 H11 0.0 0.00 120.00 0.0 0.0
|
|
IC S C2 *C1 H12 0.0 0.00 -120.00 0.0 0.0
|
|
IC S C1 C2 N 0.0 0.00 180.00 0.0 0.0
|
|
IC C1 N *C2 H21 0.0 0.00 120.00 0.0 0.0
|
|
IC C1 N *C2 H22 0.0 0.00 -120.00 0.0 0.0
|
|
IC C1 C2 N C 0.0 0.00 180.00 0.0 0.0
|
|
IC C C2 *N H 0.0 0.00 180.00 0.0 0.0
|
|
IC C2 N C C3 0.0 0.00 180.00 0.0 0.0
|
|
IC C3 N *C O 0.0 0.00 180.00 0.0 0.0
|
|
IC N C C3 H31 0.0 0.00 180.00 0.0 0.0
|
|
IC C H31 *C3 H32 0.0 0.00 120.00 0.0 0.0
|
|
IC C H31 *C3 H33 0.0 0.00 -120.00 0.0 0.0
|
|
|
|
PRES TAUR -1.00 ! C3H5NO4S taurine patch for bile acid, cacha & kevo
|
|
! patch combination:
|
|
! core residue cholic acid (CA) >> taurocholic acid (TCA)
|
|
! core residue deoxycholic acid (DCA) >> taurodeoxycholic acid (TDCA)
|
|
! core residue lithocholic acid (LCA) >> taurolithocholic acid (TLCA)
|
|
! core residue chenodeoxycholic acid (CDCA) >> taurochenodeoxycholic acid (TCDCA)
|
|
! core residue ursodeoxycholic acid (UDCA) >> tauroursodeoxycholic acid (TUDCA)
|
|
DELETE ATOM OE2
|
|
ATOM CD CG2O1 0.51 ! OE1 O1S
|
|
ATOM OE1 OG2D1 -0.51 ! || ||
|
|
ATOM N NG2S1 -0.47 ! OH Me21 C22 CD C1G S--O2S(-1)
|
|
ATOM HN HGP1 0.31 ! | \ / \ / \ / \ / \\
|
|
ATOM C1G CG321 -0.02 ! C12 Me18 C20 C23 NH C2G O3S
|
|
ATOM H1GA HGA2 0.09 ! / \ | /
|
|
ATOM H1GB HGA2 0.09 ! C11 C13---C17
|
|
ATOM C2G CG321 -0.26 ! Me19 | | |
|
|
ATOM H2GA HGA2 0.09 ! C1 | C9 C14 C16
|
|
ATOM H2GB HGA2 0.09 ! / \|/ \ / \ /
|
|
ATOM S SG3O1 0.73 ! C2 C10 C8 C15 Taurocholic acid (TCA)
|
|
ATOM O1S OG2P1 -0.55 ! | | |
|
|
ATOM O2S OG2P1 -0.55 ! C3 C5 C7
|
|
ATOM O3S OG2P1 -0.55 ! / \ / \ / \
|
|
! HO C4 C6 OH
|
|
BOND CD N N HN
|
|
BOND N C1G C1G H1GA C1G H1GB
|
|
BOND C1G C2G C2G H2GA C2G H2GB
|
|
BOND C2G S S O1S S O2S S O3S
|
|
IMPR CD C23 N OE1
|
|
IC OE1 C23 *CD N 1.2243 119.69 -179.68 116.74 1.3409
|
|
IC C23 CD N C1G 1.5017 116.74 -179.30 126.20 1.4354
|
|
IC C1G CD *N HN 1.4354 126.20 179.36 118.75 0.9870
|
|
IC CD N C1G C2G 1.3409 126.20 178.33 109.02 1.5463
|
|
IC C2G N *C1G H1GA 1.5463 109.02 120.57 110.50 1.1164
|
|
IC H1GA N *C1G H1GB 1.1164 110.50 118.98 110.47 1.1166
|
|
IC N C1G C2G S 1.4354 109.02 -179.35 119.43 1.8188
|
|
IC S C1G *C2G H2GA 1.8188 119.43 121.46 108.45 1.1077
|
|
IC H2GA C1G *C2G H2GB 1.1077 108.45 116.91 108.50 1.1077
|
|
IC C1G C2G S O1S 1.5463 119.43 179.97 107.05 1.5726
|
|
IC O1S C2G *S O2S 1.5726 107.05 118.76 109.79 1.5714
|
|
IC O1S C2G *S O3S 1.5726 107.05 -118.67 109.74 1.5715
|
|
|
|
RESI MICY 0.00 ! C2H3NO, methyl isocyanate, xxwy
|
|
GROUP
|
|
ATOM O OG2D5 -0.43
|
|
ATOM C CG2O7 0.68 ! H11
|
|
ATOM N NG2D1 -0.52 ! |
|
|
ATOM C1 CG331 -0.00 ! H12--C1--N==C==O
|
|
ATOM H11 HGA3 0.09 ! |
|
|
ATOM H12 HGA3 0.09 ! H13
|
|
ATOM H13 HGA3 0.09
|
|
|
|
DOUBLE O C C N
|
|
BOND C1 N
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
IC O C N C1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C N C1 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H11 N *C1 H12 0.0000 0.00 120.00 0.00 0.0000
|
|
IC H11 N *C1 H13 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
! Added to address gap in coverage - still eligible for future improvement
|
|
RESI CO31 -1.00 ! CHO3, bicarbonate, xxwy & kevo
|
|
ATOM C CG2O6 0.69 ! H3 O1
|
|
ATOM H3 HGP1 0.43 ! | /
|
|
ATOM O1 OG2D2 -0.76 ! O3--C (-)
|
|
ATOM O2 OG2D2 -0.76 ! \
|
|
ATOM O3 OG311 -0.60 ! O2
|
|
|
|
BOND C O1 C O2 C O3 O3 H3
|
|
IMPR C O1 O2 O3
|
|
! seed = O1 C O2
|
|
IC O2 O1 *C O3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O1 C O3 H3 0.0000 0.00 0.00 0.00 0.0000
|
|
|
|
RESI GBL 0.00 ! C4H6O2, Gamma-butyrolactone (aka. oxolan-2-one which provided atom numbering), ctsai
|
|
GROUP
|
|
ATOM O1 OG3C51 -0.27
|
|
ATOM C2 CG2R53 0.15
|
|
ATOM O2 OG2D1 -0.39
|
|
ATOM C3 CG3C52 0.07 ! H41 H32
|
|
ATOM H31 HGA2 0.09 ! | |
|
|
ATOM H32 HGA2 0.09 ! H42--C4--C3--H31
|
|
ATOM C4 CG3C52 -0.19 ! / \
|
|
ATOM H41 HGA2 0.09 ! H51--C5 C2
|
|
ATOM H42 HGA2 0.09 ! / \ / \\
|
|
ATOM C5 CG3C52 0.09 ! H52 O1 O2
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
|
|
BOND O1 C5 O1 C2 C2 C3 C2 O2 C3 C4
|
|
BOND C3 H31 C3 H32 C4 C5 C4 H41 C4 H42
|
|
BOND C5 H51 C5 H52
|
|
IMPR C2 C3 O2 O1
|
|
IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C2 O1 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC O1 C3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 O1 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 O1 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI B2FO 0.00 ! C4H4O2, 5H-furan-2-one, ctsai
|
|
!RING 5 O1 C2 C3 C4 C5
|
|
GROUP
|
|
ATOM O1 OG3C51 -0.31
|
|
ATOM C2 CG2R53 0.29
|
|
ATOM C3 CG2R51 -0.14 ! H3 H4
|
|
ATOM H3 HGR51 0.22 ! | |
|
|
ATOM C4 CG2R51 -0.22 ! C3==C4 H51
|
|
ATOM H4 HGR51 0.22 ! / \ /
|
|
ATOM C5 CG3C52 0.19 ! O6==C2 C5
|
|
ATOM H51 HGA2 0.09 ! \ / \
|
|
ATOM H52 HGA2 0.09 ! O1 H52
|
|
ATOM O6 OG2D1 -0.43
|
|
|
|
BOND O1 C2 O1 C5 C2 C3 C2 O6 C3 C4
|
|
BOND C3 H3 C4 C5 C4 H4 C5 H51 C5 H52
|
|
IMPR C2 C3 O6 O1
|
|
IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C2 O1 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 O1 *C2 O6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C4 O1 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 O1 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI A2FO 0.00 ! C4H4O2, 3H-furan-2-one, ctsai
|
|
!RING 5 O1 C2 C3 C4 C5
|
|
GROUP
|
|
ATOM O1 OG3C51 -0.23
|
|
ATOM C2 CG2R53 0.30
|
|
ATOM C3 CG3C52 0.06 ! H31 H4
|
|
ATOM H31 HGA2 0.09 ! | /
|
|
ATOM H32 HGA2 0.09 ! H32--C3--C4
|
|
ATOM C4 CG2R51 -0.28 ! / \\
|
|
ATOM H4 HGR51 0.21 ! C2 C5
|
|
ATOM C5 CG2R51 -0.05 ! // \ / \
|
|
ATOM H5 HGR52 0.21 ! O6 O1 H5
|
|
ATOM O6 OG2D1 -0.40
|
|
|
|
BOND O1 C2 O1 C5 C2 O6 C2 C3 C3 C4
|
|
BOND C3 H31 C3 H32 C4 C5 C4 H4 C5 H5
|
|
IMPR C2 C3 O6 O1
|
|
IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C2 O1 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 O1 *C2 O6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C4 O1 *C5 H5 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
! 3.1 additions, Jul 15
|
|
RESI MT2A 0.00 ! C4H10N2S, (Z)-N'-ethyl(methylsulfanyl)methanimidamide, fylin
|
|
GROUP
|
|
ATOM C1 CG331 -0.04
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09 ! H13
|
|
ATOM H13 HGA3 0.09 ! |
|
|
ATOM S2 SG311 -0.29 ! H11- C1 -S2 H41
|
|
ATOM C3 CG2N2 0.56 ! | \ /
|
|
ATOM N4 NG321 -0.96 ! H12 C3 - N4
|
|
ATOM H41 HGPAM2 0.43 ! || \
|
|
ATOM H42 HGPAM2 0.43 ! N5 H42
|
|
ATOM N5 NG2D1 -0.60 ! /
|
|
ATOM C6 CG321 0.02 ! H61 - C6 - H62
|
|
ATOM H61 HGA2 0.09 ! |
|
|
ATOM H62 HGA2 0.09 ! H71 - C7 - H72
|
|
ATOM C7 CG331 -0.27 ! |
|
|
ATOM H71 HGA3 0.09 ! H73
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
|
|
BOND C1 H11 C1 H12 C1 H13 C1 S2 S2 C3
|
|
BOND C3 N4 N4 H41 N4 H42 C3 N5
|
|
BOND N5 C6 C6 H61 C6 H62
|
|
BOND C6 C7 C7 H71 C7 H72 C7 H73
|
|
IMPR C3 N5 N4 S2
|
|
IC C1 S2 C3 N5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 S2 C1 H13 0.0000 0.00 150.00 0.00 0.0000
|
|
IC S2 H13 *C1 H11 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S2 H13 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC S2 N5 *C3 N4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S2 C3 N4 H41 0.0000 0.00 120.00 0.00 0.0000
|
|
IC S2 C3 N4 H42 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC S2 C3 N5 C6 0.0000 0.00 165.00 0.00 0.0000
|
|
IC C3 N5 C6 C7 0.0000 0.00 155.00 0.00 0.0000
|
|
IC N5 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N5 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC N5 C6 C7 H73 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 H73 *C7 H71 0.0000 0.00 55.00 0.00 0.0000
|
|
IC C6 H73 *C7 H72 0.0000 0.00 120.00 0.00 0.0000
|
|
|
|
RESI DH3T 0.00 ! C4H8N2S, 5,6-dihydro-4H-1,3-thiazin-2-amine, fylin
|
|
GROUP
|
|
ATOM S1 SG311 -0.29
|
|
ATOM C2 CG2N2 0.56
|
|
ATOM N3 NG321 -0.96 ! H31
|
|
ATOM H31 HGPAM2 0.43 ! |
|
|
ATOM H32 HGPAM2 0.43 ! H71 S1 N3-H32
|
|
ATOM N4 NG2D1 -0.60 ! \ / \ /
|
|
ATOM C5 CG321 0.02 ! H72-C7 C2
|
|
ATOM H51 HGA2 0.09 ! | ||
|
|
ATOM H52 HGA2 0.09 ! H61-C6 N4
|
|
ATOM C6 CG321 -0.18 ! / \ /
|
|
ATOM H61 HGA2 0.09 ! H62 C5
|
|
ATOM H62 HGA2 0.09 ! / \
|
|
ATOM C7 CG321 0.05 ! H51 H52
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
|
|
BOND S1 C2 S1 C7 C2 N3 C2 N4 N3 H31 N3 H32
|
|
BOND N4 C5 C5 H51 C5 H52 C5 C6 C6 H61 C6 H62
|
|
BOND C6 C7 C7 H71 C7 H72
|
|
IMPR C2 N4 N3 S1
|
|
IC S1 C2 N4 C5 0.0000 0.00 65.00 0.00 0.0000
|
|
IC C2 N4 C5 C6 0.0000 0.00 -10.00 0.00 0.0000
|
|
IC N4 C2 S1 C7 0.0000 0.00 -30.00 0.00 0.0000
|
|
IC S1 N4 *C2 N3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC S1 C2 N3 H31 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 H31 *N3 H32 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C5 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C5 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 S1 *C7 H71 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C6 S1 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI EEPI 0.00 ! C5H11N, (E)-ethylidene(propyl)amine, fylin
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM C2 CG321 -0.18
|
|
ATOM C3 CG321 0.04
|
|
ATOM N4 NG2D1 -0.60
|
|
ATOM C5 CG2D1 0.23
|
|
ATOM C6 CG331 -0.27
|
|
ATOM H11 HGA3 0.09 ! H13 H21 H32 H51 H61
|
|
ATOM H12 HGA3 0.09 ! | | | | |
|
|
ATOM H13 HGA3 0.09 ! H12-C1--C2--C3--N4=C5--C6--H63 (trans)
|
|
ATOM H21 HGA2 0.09 ! | | | |
|
|
ATOM H22 HGA2 0.09 ! H11 H22 H31 H62
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
ATOM H51 HGA4 0.15
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 N4 N4 C5
|
|
BOND C5 C6 C5 H51 C1 H11 C1 H12
|
|
BOND C1 H13 C2 H21 C2 H22 C3 H31
|
|
BOND C3 H32 C6 H61 C6 H62 C6 H63
|
|
IMPR C5 C6 N4 H51
|
|
IC C1 C2 C3 N4 0.0000 0.00 165.00 0.00 0.0000
|
|
IC H11 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H12 C1 C2 C3 0.0000 0.00 60.00 0.00 0.0000
|
|
IC H13 C1 C2 C3 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC H21 C2 C3 N4 0.0000 0.00 60.00 0.00 0.0000
|
|
IC H22 C2 C3 N4 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C2 C3 N4 C5 0.0000 0.00 155.00 0.00 0.0000
|
|
IC H31 C3 N4 C5 0.0000 0.00 60.00 0.00 0.0000
|
|
IC H32 C3 N4 C5 0.0000 0.00 -60.00 0.00 0.0000
|
|
IC C3 N4 C5 H51 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 N4 C5 C6 0.0000 0.00 170.00 0.00 0.0000
|
|
IC N4 C5 C6 H61 0.0000 0.00 160.00 0.00 0.0000
|
|
IC N4 C5 C6 H62 0.0000 0.00 60.00 0.00 0.0000
|
|
IC N4 C5 C6 H63 0.0000 0.00 -60.00 0.00 0.0000
|
|
|
|
RESI PYRH 1.00 ! C4H5N2, pyrimidin-1-ium, fylin
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.49
|
|
ATOM C2 CG2R62 0.38 ! H5 H6
|
|
ATOM N3 NG2R61 -0.53 ! \ ___ /
|
|
ATOM C4 CG2R62 0.24 ! C5---C6
|
|
ATOM C5 CG2R62 0.08 ! / \
|
|
ATOM C6 CG2R62 0.11 ! H4--C4 N1
|
|
ATOM H3 HGP2 0.46 ! \\ //
|
|
ATOM H2 HGR63 0.23 ! N3---C2
|
|
ATOM H4 HGR63 0.19 ! /(+1) \
|
|
ATOM H6 HGR63 0.22 ! H3 H2
|
|
ATOM H5 HGR63 0.11
|
|
|
|
BOND N1 C2 N1 C6 C2 N3 N3 C4 C4 C5 C5 C6
|
|
BOND N3 H3 C2 H2 C4 H4 C6 H6 C5 H5
|
|
IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PIUM 1.00 ! C5H6N, pyridin-1-ium, fylin
|
|
GROUP
|
|
ATOM C1 CG2R62 0.15
|
|
ATOM C5 CG2R62 0.15 ! H3
|
|
ATOM H1 HGR63 0.20 ! |
|
|
ATOM H5 HGR63 0.20 ! C3
|
|
ATOM C2 CG2R62 -0.09 ! / \\
|
|
ATOM C4 CG2R62 -0.09 ! H4--C4 C2--H2
|
|
ATOM H2 HGR63 0.18 ! || |
|
|
ATOM H4 HGR63 0.18 ! H5--C5 C1--H1
|
|
ATOM C3 CG2R62 -0.19 ! \+//
|
|
ATOM H3 HGR63 0.25 ! N6
|
|
ATOM N6 NG2R61 -0.35 ! |
|
|
ATOM H6 HGP2 0.41 ! H6
|
|
|
|
BOND C1 C2 C1 N6 C1 H1 C2 C3 C2 H2 C3 C4
|
|
BOND C3 H3 C4 C5 C4 H4 C5 N6 C5 H5 N6 H6
|
|
|
|
IC N6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.000
|
|
IC C3 C4 C5 N6 0.0000 0.00 0.00 0.00 0.000
|
|
IC C4 C5 N6 C1 0.0000 0.00 0.00 0.00 0.000
|
|
IC N6 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.000
|
|
IC C4 N6 *C5 H5 0.0000 0.00 180.00 0.00 0.000
|
|
IC C5 C1 *N6 H6 0.0000 0.00 180.00 0.00 0.000
|
|
|
|
RESI PYO2B 0.000 ! C11H9NO, 4-phenyl-1,2-dihydropyridin-2-one, fylin
|
|
GROUP
|
|
ATOM C1 CG2R63 0.16 ! H5 H4 H13 H12
|
|
ATOM C2 CG2R62 -0.26 ! \ / \ /
|
|
ATOM C3 CG2R67 0.00 ! C5 = C4 C13-C12
|
|
ATOM C4 CG2R62 -0.22 ! / \ // \\
|
|
ATOM C5 CG2R62 0.15 ! H6-N6 C3---C8 C11-H11
|
|
ATOM N6 NG2R61 -0.13 ! \ // \ /
|
|
ATOM C9 CG2R61 -0.115 ! C1--C2 C9=C10
|
|
ATOM C10 CG2R61 -0.115 ! // \ / \
|
|
ATOM C11 CG2R61 -0.115 ! O7 H2 H9 H10
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM C13 CG2R61 -0.115
|
|
ATOM C8 CG2R67 0.00
|
|
ATOM O7 OG2D4 -0.48
|
|
ATOM H2 HGR62 0.22
|
|
ATOM H4 HGR62 0.15
|
|
ATOM H5 HGR62 0.13
|
|
ATOM H6 HGP1 0.28
|
|
ATOM H9 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
ATOM H13 HGR61 0.115
|
|
|
|
BOND C1 C2 C1 N6 C2 C3 C3 C4 C4 C5 C5 N6
|
|
BOND C9 C10 C9 C8 C10 C11 C11 C12 C12 C13 C13 C8
|
|
BOND C3 C8 C1 O7 C2 H2 C4 H4 C5 H5 N6 H6
|
|
BOND C9 H9 C10 H10 C11 H11 C12 H12 C13 H13
|
|
IMPR C1 C2 N6 O7
|
|
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 N6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 N6 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 N6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *N6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 C2 *C1 O7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C8 C9 0.0000 0.00 -40.00 0.00 0.0000
|
|
IC C3 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C10 C11 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C11 C12 C13 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C11 C12 C13 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C13 *C12 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C8 *C13 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PYO3B 0.000 ! C11H9NO, 5-phenyl-1,2-dihydropyridin-2-one, fylin
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.13 ! H5 H4 H13 H12
|
|
ATOM C2 CG2R62 0.15 ! \ / \ /
|
|
ATOM C3 CG2R67 -0.07 ! C5 = C4 C13-C12
|
|
ATOM C4 CG2R62 -0.22 ! / \ // \\
|
|
ATOM C5 CG2R62 -0.26 ! O7=C6 C3---C8 C11-H11
|
|
ATOM C6 CG2R63 0.16 ! \ // \ /
|
|
ATOM C9 CG2R61 -0.115 ! N1--C2 C9=C10
|
|
ATOM C10 CG2R61 -0.115 ! // \ / \
|
|
ATOM C11 CG2R61 -0.115 ! H1 H2 H9 H10
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM C13 CG2R61 -0.115
|
|
ATOM C8 CG2R67 0.00
|
|
ATOM H2 HGR62 0.13
|
|
ATOM H4 HGR62 0.22
|
|
ATOM H5 HGR62 0.22
|
|
ATOM O7 OG2D4 -0.48
|
|
ATOM H9 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
ATOM H13 HGR61 0.115
|
|
ATOM H1 HGP1 0.28
|
|
|
|
BOND N1 C2 N1 C6 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C9 C10 C9 C8 C10 C11 C11 C12 C12 C13 C13 C8
|
|
BOND C3 C8 C2 H2 C4 H4 C5 H5 C6 O7 C9 H9
|
|
BOND C10 H10 C11 H11 C12 H12 C13 H13 N1 H1
|
|
IMPR C6 C5 N1 O7
|
|
|
|
IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N1 *C6 O7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C2 *N1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C8 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C10 C11 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C11 C12 C13 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C11 C12 C13 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C13 *C12 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C8 *C13 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
|
|
RESI PIUB 1.000 ! C11H10N, 4-phenylpyridine, fylin
|
|
GROUP ! transfr
|
|
ATOM C1 CG2R62 0.15
|
|
ATOM N2 NG2R61 -0.35 ! H1 H6 H12 H11
|
|
ATOM C3 CG2R62 0.15 ! \ / \ /
|
|
ATOM C4 CG2R62 -0.09 ! C1--C6 C12-C11
|
|
ATOM C5 CG2R67 0.06 ! // \\ // \\
|
|
ATOM C6 CG2R62 -0.09 ! H2-N2+ C5 ---C7 C10-H10
|
|
ATOM C7 CG2R67 0.00 ! \ / \ /
|
|
ATOM C8 CG2R61 -0.115 ! C3=C4 C8=C9
|
|
ATOM C12 CG2R61 -0.115 ! / \ / \
|
|
ATOM C11 CG2R61 -0.115 ! H3 H4 H8 H9
|
|
ATOM C10 CG2R61 -0.115
|
|
ATOM C9 CG2R61 -0.115
|
|
ATOM H2 HGP2 0.41
|
|
ATOM H1 HGR63 0.20
|
|
ATOM H3 HGR63 0.20
|
|
ATOM H4 HGR63 0.18
|
|
ATOM H6 HGR63 0.18
|
|
ATOM H8 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H9 HGR61 0.115
|
|
|
|
BOND C1 N2 C1 C6 N2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C5 C7 C12 C11 C11 C10 C10 C9 C8 C9 C8 C7
|
|
BOND C7 C12 N2 H2 C1 H1 C3 H3 C4 H4 C6 H6
|
|
BOND C8 H8 C12 H12 C11 H11 C10 H10 C9 H9
|
|
|
|
IC C1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.000
|
|
IC N2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.000
|
|
IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.000
|
|
IC C5 C6 C1 N2 0.0000 0.00 0.00 0.00 0.000
|
|
IC C6 C1 N2 C3 0.0000 0.00 0.00 0.00 0.000
|
|
IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.000
|
|
IC C4 C6 *C5 C7 0.0000 0.00 180.00 0.00 0.000
|
|
IC C5 C1 *C6 H6 0.0000 0.00 180.00 0.00 0.000
|
|
IC C6 N2 *C1 H1 0.0000 0.00 180.00 0.00 0.000
|
|
IC C1 C3 *N2 H2 0.0000 0.00 180.00 0.00 0.000
|
|
IC C4 C5 C7 C8 0.0000 0.00 0.00 0.00 0.000
|
|
IC C5 C7 C8 C9 0.0000 0.00 180.00 0.00 0.000
|
|
IC C7 C8 C9 C10 0.0000 0.00 0.00 0.00 0.000
|
|
IC C8 C9 C10 C11 0.0000 0.00 0.00 0.00 0.000
|
|
IC C9 C10 C11 C12 0.0000 0.00 0.00 0.00 0.000
|
|
IC C10 C11 C12 C7 0.0000 0.00 0.00 0.00 0.000
|
|
IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.000
|
|
IC C11 C7 *C12 H12 0.0000 0.00 180.00 0.00 0.000
|
|
|
|
|
|
RESI PYO2F 0.000 ! C11H8FNO, 4-(2-fluorophenyl)-1,2-dihydropyridin-2-one, fylin
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG2R63 0.16
|
|
ATOM C2 CG2R62 -0.26 ! H5 H4 H13 H12
|
|
ATOM C3 CG2R67 0.00 ! \ / \ /
|
|
ATOM C4 CG2R62 -0.22 ! C5 = C4 C13-C12
|
|
ATOM C5 CG2R62 0.15 ! / \ // \\
|
|
ATOM N6 NG2R61 -0.13 ! H6-N6 C3---C8 C11-H11
|
|
ATOM O7 OG2D4 -0.48 ! \ // \ /
|
|
ATOM C8 CG2R67 0.185 ! C1--C2 C9=C10
|
|
ATOM C9 CG2R66 0.10 ! // \ / \
|
|
ATOM C10 CG2R61 -0.13 ! O7 H2 F9 H10
|
|
ATOM C11 CG2R61 -0.18
|
|
ATOM C12 CG2R61 -0.10
|
|
ATOM C13 CG2R61 -0.18
|
|
ATOM H2 HGR62 0.22
|
|
ATOM H4 HGR62 0.15
|
|
ATOM H5 HGR62 0.13
|
|
ATOM H6 HGP1 0.28
|
|
ATOM F9 FGR1 -0.23
|
|
ATOM H10 HGR62 0.19
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
ATOM H13 HGR61 0.115
|
|
|
|
BOND C1 C2 C1 N6 C1 O7 C2 C3 C2 H2 C3 C4
|
|
BOND C3 C8 C4 C5 C4 H4 C5 N6 C5 H5 N6 H6
|
|
BOND C8 C9 C8 C13 C9 C10 C9 F9 C10 C11 C10 H10
|
|
BOND C11 C12 C11 H11 C12 C13 C12 H12 C13 H13
|
|
IMPR C1 C2 N6 O7
|
|
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 N6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 N6 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 N6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *N6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N6 C2 *C1 O7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C8 C9 0.0000 0.00 -40.00 0.00 0.0000
|
|
IC C3 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C10 C11 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C11 C12 C13 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C11 C12 C13 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 C10 *C9 F9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C13 *C12 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C8 *C13 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
|
|
RESI PYO3F 0.000 ! C11H8FNO, 5-(2-fluorophenyl)-1,2-dihydropyridin-2-one, fylin
|
|
GROUP ! CHARGE
|
|
ATOM N1 NG2R61 -0.13
|
|
ATOM C2 CG2R62 0.15 ! H5 H4 H13 H12
|
|
ATOM C3 CG2R67 -0.07 ! \ / \ /
|
|
ATOM C4 CG2R62 -0.22 ! C5 = C4 C13-C12
|
|
ATOM C5 CG2R62 -0.26 ! / \ // \\
|
|
ATOM C6 CG2R63 0.16 ! O7=C6 C3---C8 C11-H11
|
|
ATOM O7 OG2D4 -0.48 ! \ // \ /
|
|
ATOM C8 CG2R67 0.185 ! N1--C2 C9=C10
|
|
ATOM C9 CG2R66 0.10 ! // \ / \
|
|
ATOM C10 CG2R61 -0.13 ! H1 H2 F9 H10
|
|
ATOM C11 CG2R61 -0.18
|
|
ATOM C12 CG2R61 -0.10
|
|
ATOM C13 CG2R61 -0.18
|
|
ATOM H1 HGP1 0.28
|
|
ATOM H2 HGR62 0.13
|
|
ATOM H4 HGR62 0.22
|
|
ATOM H5 HGR62 0.22
|
|
ATOM F9 FGR1 -0.23
|
|
ATOM H10 HGR62 0.19
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
ATOM H13 HGR61 0.115
|
|
|
|
BOND N1 C2 N1 C6 N1 H1 C2 C3 C2 H2 C3 C4
|
|
BOND C3 C8 C4 C5 C4 H4 C5 C6 C5 H5 C6 O7
|
|
BOND C8 C13 C8 C9 C9 C10 C9 F9 C10 C11 C10 H10
|
|
BOND C11 C12 C11 H11 C12 C13 C12 H12 C13 H13
|
|
IMPR C6 C5 N1 O7
|
|
|
|
IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 C8 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N1 *C6 O7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C2 *N1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C8 C9 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C9 C10 C11 C12 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C11 C12 C13 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C11 C12 C13 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 C10 *C9 F9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C11 C13 *C12 H12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C12 C8 *C13 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PIUF 1.000 ! C11H9FN, 4-(2-fluorophenyl)pyridine, fylin
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG2R62 0.15
|
|
ATOM N2 NG2R61 -0.35 ! H1 H6 H12 H11
|
|
ATOM C3 CG2R62 0.15 ! \ / \ /
|
|
ATOM C4 CG2R62 -0.09 ! C1--C6 C12-C11
|
|
ATOM C5 CG2R67 0.06 ! // \\ // \\
|
|
ATOM C6 CG2R62 -0.09 ! H2-N2+ C5 ---C7 C10-H10
|
|
ATOM C7 CG2R67 0.185 ! \ / \ /
|
|
ATOM C8 CG2R66 0.10 ! C3=C4 C8=C9
|
|
ATOM C9 CG2R61 -0.13 ! / \ / \
|
|
ATOM C10 CG2R61 -0.18 ! H3 H4 F8 H9
|
|
ATOM C11 CG2R61 -0.10
|
|
ATOM C12 CG2R61 -0.18
|
|
ATOM H1 HGR63 0.20
|
|
ATOM H2 HGP2 0.41
|
|
ATOM H3 HGR63 0.20
|
|
ATOM H4 HGR63 0.18
|
|
ATOM H6 HGR63 0.18
|
|
ATOM F8 FGR1 -0.23
|
|
ATOM H9 HGR62 0.19
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
|
|
BOND C1 N2 C1 C6 C1 H1 N2 C3 N2 H2 C3 C4
|
|
BOND C3 H3 C4 C5 C4 H4 C5 C6 C5 C7 C6 H6
|
|
BOND C7 C12 C7 C8 C8 C9 C8 F8 C9 C10 C9 H9
|
|
BOND C10 C11 C10 H10 C11 C12 C11 H11 C12 H12
|
|
|
|
IC C1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.000
|
|
IC N2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.000
|
|
IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.000
|
|
IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.000
|
|
IC C5 C6 C1 N2 0.0000 0.00 0.00 0.00 0.000
|
|
IC C6 C1 N2 C3 0.0000 0.00 0.00 0.00 0.000
|
|
IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.000
|
|
IC C4 C6 *C5 C7 0.0000 0.00 180.00 0.00 0.000
|
|
IC C5 C1 *C6 H6 0.0000 0.00 180.00 0.00 0.000
|
|
IC C6 N2 *C1 H1 0.0000 0.00 180.00 0.00 0.000
|
|
IC C1 C3 *N2 H2 0.0000 0.00 180.00 0.00 0.000
|
|
IC C4 C5 C7 C8 0.0000 0.00 0.00 0.00 0.000
|
|
IC C5 C7 C8 C9 0.0000 0.00 180.00 0.00 0.000
|
|
IC C7 C8 C9 C10 0.0000 0.00 0.00 0.00 0.000
|
|
IC C8 C9 C10 C11 0.0000 0.00 0.00 0.00 0.000
|
|
IC C9 C10 C11 C12 0.0000 0.00 0.00 0.00 0.000
|
|
IC C10 C11 C12 C7 0.0000 0.00 0.00 0.00 0.000
|
|
IC C7 C9 *C8 F8 0.0000 0.00 180.00 0.00 0.000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.000
|
|
IC C11 C7 *C12 H12 0.0000 0.00 180.00 0.00 0.000
|
|
|
|
RESI PYRF 1.000 ! C10H8FN2, 5-(2-fluorophenyl)pyrimidin-2-yl, fylin
|
|
GROUP ! CHARGE
|
|
ATOM N1 NG2R62 -0.49
|
|
ATOM C2 CG2R62 0.38 ! H6 H12 H11
|
|
ATOM N3 NG2R61 -0.53 ! / \ /
|
|
ATOM C4 CG2R62 0.24 ! N1 == C6 C12--C11
|
|
ATOM C5 CG2R67 0.19 ! / \ // \\
|
|
ATOM C6 CG2R62 0.11 ! H2-C2 C5 ---C7 C10-H10
|
|
ATOM C7 CG2R67 0.185 ! \\ // \ /
|
|
ATOM C8 CG2R66 0.10 ! (+1)N3--C4 C8=C9
|
|
ATOM C9 CG2R61 -0.13 ! / \ / \
|
|
ATOM C10 CG2R61 -0.18 ! H3 H4 F8 H9
|
|
ATOM C11 CG2R61 -0.10
|
|
ATOM C12 CG2R61 -0.18
|
|
ATOM H2 HGR63 0.23
|
|
ATOM H3 HGP2 0.46
|
|
ATOM H4 HGR63 0.19
|
|
ATOM H6 HGR63 0.22
|
|
ATOM F8 FGR1 -0.23
|
|
ATOM H9 HGR62 0.19
|
|
ATOM H10 HGR61 0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM H12 HGR61 0.115
|
|
|
|
BOND N1 C2 N1 C6 C2 N3 C2 H2 N3 C4 N3 H3
|
|
BOND C4 C5 C4 H4 C5 C6 C5 C7 C6 H6 C7 C8
|
|
BOND C7 C12 C8 C9 C8 F8 C9 C10 C9 H9 C10 C11
|
|
BOND C10 H10 C11 C12 C11 H11 C12 H12
|
|
|
|
IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N1 N3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *N3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 C7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C5 C7 C8 0.0000 0.00 0.00 0.00 0.000
|
|
IC C5 C7 C8 C9 0.0000 0.00 180.00 0.00 0.000
|
|
IC C7 C8 C9 C10 0.0000 0.00 0.00 0.00 0.000
|
|
IC C8 C9 C10 C11 0.0000 0.00 0.00 0.00 0.000
|
|
IC C9 C10 C11 C12 0.0000 0.00 0.00 0.00 0.000
|
|
IC C10 C11 C12 C7 0.0000 0.00 0.00 0.00 0.000
|
|
IC C7 C9 *C8 F8 0.0000 0.00 180.00 0.00 0.000
|
|
IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.000
|
|
IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.000
|
|
IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.000
|
|
IC C11 C7 *C12 H12 0.0000 0.00 180.00 0.00 0.000
|
|
|
|
RESI BTMC 0.00 ! C7H11N3O, N4,N4,-O-trimethylcytosine, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.03
|
|
ATOM C2 CG2R63 0.57
|
|
ATOM O2 OG2D4 -0.52 ! H73 H83
|
|
ATOM N3 NG2R62 -0.74 ! \ /
|
|
ATOM C4 CG2R64 0.60 ! H72-C7 C8-H82
|
|
ATOM N4 NG301 -0.37 ! / \ / \
|
|
ATOM C5 CG2R62 -0.18 ! H71 N4 H81
|
|
ATOM H5 HGR62 0.03 ! |
|
|
ATOM C6 CG2R62 0.11 ! C4
|
|
ATOM H6 HGR62 0.13 ! / \\
|
|
ATOM C7 CG331 -0.07 ! H5-C5 N3
|
|
ATOM H71 HGA3 0.09 ! || |
|
|
ATOM H72 HGA3 0.09 ! H6-C6 C2
|
|
ATOM H73 HGA3 0.09 ! \ / \\
|
|
ATOM C8 CG331 -0.07 ! N1 O2
|
|
ATOM H81 HGA3 0.09 ! \
|
|
ATOM H82 HGA3 0.09 ! \
|
|
ATOM H83 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 C4 C5 C4 N4 N4 C7
|
|
BOND N4 C8 C7 H71 C7 H72 C7 H73
|
|
BOND C8 H81 C8 H82 C8 H83 C5 C6
|
|
BOND C5 H5 C6 H6
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 N4
|
|
ACCE O2 C2
|
|
ACCE N3
|
|
IC C2 C6 *N1 CM 1.4228 119.21 179.94 121.44 1.4761
|
|
IC C6 N1 C2 N3 1.3609 119.21 -0.05 119.30 1.3580
|
|
IC N3 N1 *C2 O2 1.3580 119.30 -179.92 118.95 1.2300
|
|
IC N1 C2 N3 C4 1.4228 119.30 0.02 121.89 1.3575
|
|
IC C2 N3 C4 N4 1.3580 121.89 179.99 119.16 1.3747
|
|
IC N4 N3 *C4 C5 1.3747 119.16 -179.98 119.18 1.4365
|
|
IC C6 C4 *C5 H5 1.3659 118.58 179.99 122.05 1.0892
|
|
IC C5 N1 *C6 H6 1.3659 121.84 -179.99 116.76 1.0899
|
|
IC N3 C4 N4 C7 1.3575 119.16 170.00 121.80 1.4600
|
|
IC C7 C4 *N4 C8 1.4600 121.80 -160.00 120.54 1.4628
|
|
IC C4 N4 C7 H71 1.3747 121.80 -179.87 111.57 1.1122
|
|
IC H71 N4 *C7 H72 1.1122 111.57 119.71 111.21 1.1131
|
|
IC H71 N4 *C7 H73 1.1122 111.57 -119.64 111.21 1.1146
|
|
IC C4 N4 C8 H81 1.3747 120.54 -179.93 112.02 1.1111
|
|
IC H81 N4 *C8 H82 1.1111 112.02 120.29 111.11 1.1140
|
|
IC H81 N4 *C8 H83 1.1111 112.02 -120.18 111.05 1.1147
|
|
IC C6 N1 CM HM1 1.3609 121.44 120.78 110.62 1.1145
|
|
IC HM1 N1 *CM HM2 1.1145 110.62 118.50 110.67 1.1148
|
|
IC HM1 N1 *CM HM3 1.1145 110.62 -120.76 112.73 1.1124
|
|
|
|
RESI BM6A 0.00 ! C8H11N5, N6,N6-dimethyladenosine, MA6, DMA, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01
|
|
ATOM C8 CG2R53 0.31
|
|
ATOM H8 HGR52 0.09
|
|
ATOM N7 NG2R50 -0.67
|
|
ATOM C5 CG2RC0 0.41
|
|
ATOM C6 CG2R64 0.52 ! H91 H101
|
|
ATOM N6 NG301 -0.53 ! \ /
|
|
ATOM N1 NG2R62 -0.69 ! H92 -C9 C10-H102
|
|
ATOM C2 CG2R64 0.57 ! / \ / \
|
|
ATOM H2 HGR62 0.08 ! H93 N6 H103
|
|
ATOM N3 NG2R62 -0.87 ! |
|
|
ATOM C4 CG2RC0 0.43 ! C6
|
|
ATOM C9 CG331 -0.09 ! // \
|
|
ATOM H91 HGA3 0.09 ! N1 C5--N7\\
|
|
ATOM H92 HGA3 0.09 ! | || C8-H8
|
|
ATOM H93 HGA3 0.09 ! C2 C4--N9/
|
|
ATOM C10 CG331 -0.09 ! / \\ / \
|
|
ATOM H101 HGA3 0.09 ! H2 N3 \
|
|
ATOM H102 HGA3 0.09 ! \
|
|
ATOM H103 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C10 N6 C9 N1 C2
|
|
BOND C2 N3 C2 H2 N3 C4 C10 H101
|
|
BOND C10 H102 C10 H103 C9 H91 C9 H92
|
|
BOND C9 H93
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 N6
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
IC C8 C4 *N9 CM 1.3791 106.12 -179.87 126.32 1.4712
|
|
IC C4 N9 C8 N7 1.3828 106.12 0.04 113.88 1.3241
|
|
IC N7 N9 *C8 H8 1.3241 113.88 -179.96 121.51 1.0919
|
|
IC N9 C8 N7 C5 1.3791 113.88 0.03 103.97 1.4048
|
|
IC C4 N7 *C5 C6 1.4035 110.12 -179.72 133.42 1.4200
|
|
IC N7 C5 C6 N6 1.4048 133.42 0.69 126.34 1.3855
|
|
IC N6 C5 *C6 N1 1.3855 126.34 177.74 117.19 1.3810
|
|
IC C5 C6 N1 C2 1.4200 117.19 1.71 121.05 1.3551
|
|
IC C6 N1 C2 N3 1.3810 121.05 -1.00 124.74 1.3537
|
|
IC N3 N1 *C2 H2 1.3537 124.74 -179.63 117.62 1.0920
|
|
IC C5 C6 N6 C10 1.4200 126.34 166.31 121.38 1.4628
|
|
IC C10 C6 *N6 C9 1.4628 121.38 177.05 122.46 1.4607
|
|
IC C6 N6 C9 H91 1.3855 122.46 -165.22 111.64 1.1121
|
|
IC H91 N6 *C9 H92 1.1121 111.64 119.65 111.59 1.1136
|
|
IC H91 N6 *C9 H93 1.1121 111.64 -120.01 111.04 1.1137
|
|
IC C6 N6 C10 H101 1.3855 121.38 -169.68 111.73 1.1118
|
|
IC H101 N6 *C10 H102 1.1118 111.73 119.69 111.45 1.1139
|
|
IC H101 N6 *C10 H103 1.1118 111.73 -120.15 110.95 1.1142
|
|
IC C4 N9 CM HM1 1.3828 126.32 58.88 110.04 1.1126
|
|
IC HM1 N9 *CM HM2 1.1126 110.04 120.79 112.49 1.1119
|
|
IC HM1 N9 *CM HM3 1.1126 110.04 -118.33 110.07 1.1124
|
|
|
|
RESI DMAN 0.00 ! C8H11N, N,N-dimethylaniline, sc & kevo
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
ATOM C2 CG2R61 -0.115 ! H3
|
|
ATOM H2 HGR61 0.115 ! |
|
|
ATOM C3 CG2R61 -0.115 ! C3
|
|
ATOM H3 HGR61 0.115 ! / \\
|
|
ATOM C4 CG2R61 -0.115 ! H2--C2 C4--H4
|
|
ATOM H4 HGR61 0.115 ! || |
|
|
ATOM C5 CG2R61 -0.115 ! || |
|
|
ATOM H5 HGR61 0.115 ! H1--C1 C5--H5
|
|
ATOM C6 CG2R61 0.13 ! \ //
|
|
ATOM N1 NG301 -0.49 ! C6
|
|
ATOM C7 CG331 -0.09 ! |
|
|
ATOM H71 HGA3 0.09 ! N1
|
|
ATOM H72 HGA3 0.09 ! / \
|
|
ATOM H73 HGA3 0.09 ! H71--C7 C8--H83
|
|
ATOM C8 CG331 -0.09 ! / \ / \
|
|
ATOM H81 HGA3 0.09 ! / \ / \
|
|
ATOM H82 HGA3 0.09 ! H72 H73 H81 H82
|
|
ATOM H83 HGA3 0.09
|
|
|
|
BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
|
|
BOND C1 H1 C2 H2 C3 H3 C4 H4 C5 H5
|
|
BOND C7 H71 C7 H72 C7 H73 C8 H81 C8 H82 C8 H83
|
|
BOND C6 N1 C7 N1 C8 N1
|
|
IC C6 N1 C7 H71 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 H71 *C7 H72 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 H71 *C7 H73 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C6 C7 *N1 C8 0.0000 0.00 -140.00 0.00 0.0000
|
|
IC C6 N1 C8 H81 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N1 H81 *C8 H82 0.0000 0.00 120.00 0.00 0.0000
|
|
IC N1 H81 *C8 H83 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C7 N1 C6 C1 0.0000 0.00 170.00 0.00 0.0000
|
|
IC N1 C1 *C6 C5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C6 C5 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C6 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI OXTN 0.00 ! C3H6O, oxetane, gmu
|
|
!RING * 4 C1 C3 C2 O1
|
|
GROUP
|
|
ATOM C1 CG3C41 -0.035
|
|
ATOM H4 HGA2 0.090 ! H4 H8
|
|
ATOM H5 HGA2 0.090 ! | |
|
|
ATOM C2 CG3C41 -0.035 ! H5--C1--C3--H9
|
|
ATOM H6 HGA2 0.090 ! | |
|
|
ATOM H7 HGA2 0.090 ! O1--C2--H6
|
|
ATOM C3 CG3C41 -0.087 ! |
|
|
ATOM H8 HGA2 0.090 ! H7
|
|
ATOM H9 HGA2 0.090
|
|
ATOM O1 OG3C51 -0.383
|
|
|
|
BOND C1 C3 C2 C3 C2 O1 O1 C1
|
|
BOND C1 H4 C1 H5
|
|
BOND C3 H8 C3 H9
|
|
BOND C2 H6 C2 H7
|
|
IC C3 O1 *C1 H4 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C3 O1 *C1 H5 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 C1 C3 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C1 *C3 H8 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C2 C1 *C3 H9 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC O1 C3 *C2 H6 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O1 C3 *C2 H7 0.0000 0.00 -120.00 0.00 0.0000
|
|
|
|
RESI CBHH 0.000 ! C4H6N4O2, glycoluril, jing
|
|
!RING * 5 N6 C8 N5 C1 C2
|
|
!RING * 5 N3 C7 N4 C2 C1
|
|
GROUP
|
|
ATOM C1 CG3RC1 0.290 ! O10
|
|
ATOM H1 HGA1 0.090 ! ||
|
|
ATOM C2 CG3RC1 0.290 ! C8
|
|
ATOM H2 HGA1 0.090 ! / \
|
|
ATOM N3 NG2R53 -0.480 ! H5-N5 N6-H6
|
|
ATOM H3 HGP1 0.340 ! \ /
|
|
ATOM N4 NG2R53 -0.480 ! H1-C1--C2-H2
|
|
ATOM H4 HGP1 0.340 ! / \
|
|
ATOM N5 NG2R53 -0.480 ! H3-N3 N4-H4
|
|
ATOM H5 HGP1 0.340 ! \ /
|
|
ATOM N6 NG2R53 -0.480 ! C7
|
|
ATOM H6 HGP1 0.340 ! ||
|
|
ATOM C7 CG2R53 0.360 ! O9
|
|
ATOM C8 CG2R53 0.360 !
|
|
ATOM O9 OG2D1 -0.460 !
|
|
ATOM O10 OG2D1 -0.460 !
|
|
BOND C1 H1
|
|
BOND C1 C2
|
|
BOND C1 N3
|
|
BOND C1 N5
|
|
BOND C2 H2
|
|
BOND C2 N4
|
|
BOND C2 N6
|
|
BOND N3 H3
|
|
BOND N3 C7
|
|
BOND N4 H4
|
|
BOND N4 C7
|
|
BOND N5 H5
|
|
BOND N5 C8
|
|
BOND N6 H6
|
|
BOND N6 C8
|
|
BOND C7 O9
|
|
BOND C8 O10
|
|
IMPR C7 N3 N4 O9
|
|
IMPR C8 N5 N6 O10
|
|
IC C1 C2 N4 C7 1.5230 113.70 0.00 112.00 1.3800
|
|
IC C2 N4 C7 N3 1.4500 112.00 0.00 104.40 1.3800
|
|
IC C7 N3 C1 C2 1.3800 112.00 0.00 113.70 1.5230
|
|
IC C2 C1 N5 C8 1.5230 113.70 0.00 112.00 1.3800
|
|
IC C1 N5 C8 N6 1.4500 112.00 0.00 104.40 1.3800
|
|
IC N5 C8 N6 C2 1.3800 104.40 0.00 112.00 1.4500
|
|
IC N3 C1 C2 N6 1.4500 113.70 -180.00 113.70 1.4500
|
|
IC N4 C2 C1 N5 1.4500 113.70 -180.00 113.70 1.4500
|
|
IC H1 C1 N3 C7 1.1110 111.00 -120.00 112.00 1.3800
|
|
IC H2 C2 N4 C7 1.1110 111.00 120.00 112.00 1.3800
|
|
IC C7 C1 *N3 H3 1.3800 112.00 180.00 116.00 1.0150
|
|
IC C7 C2 *N4 H4 1.3800 112.00 180.00 116.00 1.0150
|
|
IC C8 C1 *N5 H5 1.3800 112.00 180.00 116.00 1.0150
|
|
IC C8 C2 *N6 H6 1.3800 112.00 180.00 116.00 1.0150
|
|
IC N4 N3 *C7 O9 1.3800 104.40 180.00 127.80 1.2350
|
|
IC N6 N5 *C8 O10 1.3800 104.40 180.00 127.80 1.2350
|
|
IC N3 C2 *C1 N5 1.4500 113.70 120.00 113.70 1.4500
|
|
IC N3 C2 *C1 H1 1.4500 113.70 120.00 110.10 1.1110
|
|
IC H1 C1 C2 N4 1.1110 110.10 180.00 113.70 1.4500
|
|
IC N4 C1 *C2 N6 1.4500 113.70 120.00 113.70 1.4500
|
|
IC N4 C1 *C2 H2 1.4500 113.70 -120.00 110.10 1.1110
|
|
|
|
RESI CHLB 0.000 ! C6H5Cl, chlorobenzene + lonepair, isg/fylin
|
|
! with Virtual atom on Cl
|
|
GROUP !
|
|
ATOM C1 CG2R61 -0.10 !
|
|
ATOM H1 HGR62 0.15 ! H5 H4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.115 ! / \
|
|
ATOM H3 HGR61 0.115 ! LP-CL--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.115 ! \\ //
|
|
ATOM H4 HGR61 0.115 ! C1---C2
|
|
ATOM C5 CG2R61 -0.10 ! / \
|
|
ATOM H5 HGR62 0.15 ! H1 H2
|
|
ATOM C6 CG2R61 0.06 !
|
|
ATOM CL CLGR1 -0.21 !
|
|
ATOM LP LPH 0.05 !
|
|
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3
|
|
BOND C3 H3 C3 C4 C4 H4 C4 C5
|
|
BOND C5 H5 C5 C6 C6 C1 C6 CL
|
|
!BOND CL LP
|
|
|
|
LONEPAIR COLINEAR LP CL C6 DIST 1.640
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 CL 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI PCLT 0.00 ! C7H7Cl, p-chlorotoluene, kevo (lsk added a lone-pair; transferred from CHLB)
|
|
GROUP
|
|
ATOM CG CG2R61 0.06
|
|
ATOM CL CLGR1 -0.21
|
|
ATOM LP LPH 0.050
|
|
ATOM CD1 CG2R61 -0.10 ! HD1 HE1
|
|
ATOM HD1 HGR62 0.15 ! | |
|
|
ATOM CD2 CG2R61 -0.10 ! CD1--CE1 H11
|
|
ATOM HD2 HGR62 0.15 ! / \ /
|
|
ATOM CE1 CG2R61 -0.115 !LP-CL--CG CZ--CT--H12
|
|
ATOM HE1 HGR61 0.115 ! \ / \
|
|
ATOM CE2 CG2R61 -0.115 ! CD2--CE2 H13
|
|
ATOM HE2 HGR61 0.115 ! | |
|
|
ATOM CZ CG2R61 0.000 ! HD2 HE2
|
|
ATOM CT CG331 -0.270
|
|
ATOM H11 HGA3 0.090
|
|
ATOM H12 HGA3 0.090
|
|
ATOM H13 HGA3 0.090
|
|
|
|
BOND CD1 CG CD2 CG CE1 CD1
|
|
BOND CE2 CD2 CZ CE1 CZ CE2
|
|
BOND CG CL CD1 HD1 CD2 HD2 CE1 HE1
|
|
BOND CE2 HE2 CZ CT
|
|
BOND CT H11 CT H12 CT H13
|
|
|
|
LONEPAIR COLINEAR LP CL CG DIST 1.640
|
|
|
|
IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000
|
|
IC CD1 CD2 *CG CL 1.4000 120.00 180.00 120.00 1.7400
|
|
IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800
|
|
IC CE1 CE2 *CZ CT 1.4000 120.00 180.00 120.00 1.5000
|
|
IC CE1 CZ CT H11 1.4000 120.00 90.00 109.50 1.1100
|
|
IC CZ H11 *CT H12 1.5000 109.50 120.00 109.50 1.1100
|
|
IC CZ H11 *CT H13 1.5000 109.50 -120.00 109.50 1.1100
|
|
|
|
RESI PMHA 0.00 ! C25H20ClN3O2, 3-(N-(3-chloroPhenyl)carnoMoyl)propionyl
|
|
GROUP ! Anthracene-9-carbaldehyde Hydrazone, sz, (lsk added a lone-pair; transferred from CHLB)
|
|
ATOM C1 CG2R61 0.16
|
|
ATOM C2 CG2R61 -0.10 ! H49 H47
|
|
ATOM H3 HGR62 0.15 ! \ /
|
|
ATOM C4 CG2R61 0.06 ! H9 C48--C46
|
|
ATOM CL5 CLGR1 -0.21 ! | // \\
|
|
ATOM C6 CG2R61 -0.10 ! C8 H11 H51-C50 C44-H45
|
|
ATOM H7 HGR62 0.15 ! / \\ / \ /
|
|
ATOM C8 CG2R61 -0.115! H7--C6 C10 O15 H20 H21 H25 H28 C30--C31
|
|
ATOM H9 HGR61 0.115! || | || \ / | | // \\
|
|
ATOM C10 CG2R61 -0.115!LP--Cl5-C4 C1 C14 C19 N24 C27--C29 C32-H33
|
|
ATOM H11 HGR61 0.115! \ // \ / \ / \ / \ // \ /
|
|
ATOM N12 NG2S1 -0.47 ! C2 N12 C16 C22 N26 C35==C34
|
|
ATOM H13 HGP1 0.31 ! | | / \ || / \
|
|
ATOM C14 CG2O1 0.51 ! H3 H13 H17 H18 O23 H37-C36 C42-H43
|
|
ATOM O15 OG2D1 -0.51 ! \\ //
|
|
ATOM C16 CG321 -0.18 ! Group 2 C38--C40
|
|
ATOM H17 HGA2 0.09 ! / \
|
|
ATOM H18 HGA2 0.09 ! H39 H41
|
|
ATOM C19 CG321 -0.18
|
|
ATOM H20 HGA2 0.09
|
|
ATOM H21 HGA2 0.09
|
|
ATOM C22 CG2O1 0.58 ! Group 3
|
|
ATOM O23 OG2D1 -0.49
|
|
ATOM N24 NG2S1 -0.34
|
|
ATOM H25 HGP1 0.31
|
|
ATOM N26 NG2D1 -0.31
|
|
ATOM C27 CG2DC1 -0.24
|
|
ATOM H28 HGA4 0.24
|
|
ATOM C29 CG2R61 0.25
|
|
ATOM C30 CG2R61 0.00 ! Group 4
|
|
ATOM C31 CG2R61 0.00
|
|
ATOM C32 CG2R61 -0.115
|
|
ATOM H33 HGR61 0.115
|
|
ATOM C34 CG2R61 0.00
|
|
ATOM C35 CG2R61 0.00
|
|
ATOM C36 CG2R61 -0.115
|
|
ATOM H37 HGR61 0.115
|
|
ATOM C38 CG2R61 -0.115
|
|
ATOM H39 HGR61 0.115
|
|
ATOM C40 CG2R61 -0.115
|
|
ATOM H41 HGR61 0.115
|
|
ATOM C42 CG2R61 -0.115
|
|
ATOM H43 HGR61 0.115
|
|
ATOM C44 CG2R61 -0.115
|
|
ATOM H45 HGR61 0.115
|
|
ATOM C46 CG2R61 -0.115
|
|
ATOM H47 HGR61 0.115
|
|
ATOM C48 CG2R61 -0.115
|
|
ATOM H49 HGR61 0.115
|
|
ATOM C50 CG2R61 -0.115
|
|
ATOM H51 HGR61 0.115
|
|
ATOM LP LPH 0.050
|
|
|
|
BOND C1 C2 C2 H3 C2 C4 C4 CL5
|
|
BOND C4 C6 C6 H7 C6 C8 C8 H9
|
|
BOND C8 C10 C10 H11 C10 C1 C1 N12
|
|
BOND N12 H13 N12 C14 C14 O15 C14 C16
|
|
BOND C16 H17 C16 H18 C16 C19 C19 H20 C19 H21 C19 C22
|
|
BOND C22 O23 C22 N24 N24 H25 N24 N26 N26 C27 C27 H28
|
|
BOND C27 C29
|
|
BOND C29 C30 C30 C31 C31 C32 C32 H33 C32 C34 C34 C35 C35 C29
|
|
BOND C30 C50 C50 H51 C50 C48 C48 H49 C48 C46
|
|
BOND C31 C44 C44 H45 C44 C46 C46 H47
|
|
BOND C34 C42 C42 H43 C42 C40 C40 H41 C40 C38
|
|
BOND C35 C36 C36 H37 C36 C38 C38 H39
|
|
IMPR C14 C16 N12 O15
|
|
IMPR C22 C19 N24 O23
|
|
IMPR C27 C29 N26 H28
|
|
!BOND CL5 LP
|
|
|
|
LONEPAIR COLINEAR LP CL5 C4 DIST 1.640
|
|
|
|
IC C1 C2 C4 C6 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C4 C6 C8 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C6 C8 C10 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C6 C8 C10 C1 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C8 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C10 C1 C2 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C4 *C2 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C6 *C4 CL5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C8 *C6 H7 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C10 *C8 H9 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C8 C1 *C10 H11 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C10 C2 *C1 N12 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C14 N12 C1 C10 0.0000 0.00 90.00 0.00 0.0000
|
|
IC C14 C1 *N12 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O15 C14 N12 H13 0.0000 0.00 180.00 0.00 0.0000
|
|
IC O15 N12 *C14 C16 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C19 C16 C14 O15 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C19 C14 *C16 H17 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C19 C14 *C16 H18 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C22 C19 C16 C14 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C16 C22 *C19 H20 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C16 C22 *C19 H21 0.0000 0.00 120.00 0.00 0.0000
|
|
IC O23 C22 C19 C16 0.0000 0.00 0.00 0.00 0.0000
|
|
IC N24 O23 *C22 C19 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N26 C22 *N24 H25 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N26 N24 C22 O23 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C27 N26 N24 C22 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C29 N26 *C27 H28 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C29 C27 N26 N24 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C30 C29 C27 N26 0.0000 0.00 90.00 0.00 0.0000
|
|
IC C31 C30 C29 C27 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C32 C31 C30 C29 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C34 C32 C31 C30 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C31 C34 *C32 H33 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C35 C34 C32 C31 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C31 C29 *C30 C50 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C32 C30 *C31 C44 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C48 C50 C30 C31 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C46 C44 C31 C30 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C48 C30 *C50 H51 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C46 C50 *C48 H49 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C44 C48 *C46 H47 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C31 C46 *C44 H45 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C34 C29 *C35 C36 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C32 C35 *C34 C42 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C38 C36 C35 C34 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C40 C42 C34 C35 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C38 C35 *C36 H37 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C40 C36 *C38 H39 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C42 C38 *C40 H41 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C34 C40 *C42 H43 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 12DCB 0.000 ! C6H4Cl2, 1,2-dichlorobenzene, isg/fylin
|
|
GROUP ! LP5
|
|
ATOM C1 CG2R61 -0.10 ! \
|
|
ATOM H1 HGR62 0.15 ! CL5 H4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.115 ! / \
|
|
ATOM H3 HGR61 0.115 ! LP6-CL6--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.10 ! \\ //
|
|
ATOM H4 HGR62 0.15 ! C1---C2
|
|
ATOM C5 CG2R61 0.06 ! / \
|
|
ATOM CL5 CLGR1 -0.16 ! H1 H2
|
|
ATOM LP5 LPH 0.05 !
|
|
ATOM C6 CG2R61 0.06 !
|
|
ATOM CL6 CLGR1 -0.16 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 H1 C1 C2 C1 C6 C2 H2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 H4
|
|
BOND C4 C5 C5 CL5 C5 C6 C6 CL6
|
|
!BOND CL5 LP5
|
|
!BOND CL6 LP6
|
|
|
|
LONEPAIR COLINEAR LP5 CL5 C5 DIST 1.640
|
|
LONEPAIR COLINEAR LP6 CL6 C6 DIST 1.640
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 CL5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 CL6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 13DCB 0.000 ! C6H4Cl2, 1,3-dichlorobenzene, isg/fylin
|
|
GROUP ! LP4
|
|
ATOM C1 CG2R61 -0.10 ! /
|
|
ATOM H1 HGR62 0.15 ! H5 CL4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.10 ! / \
|
|
ATOM H3 HGR62 0.15 ! LP6-CL6--C6 C3--H3
|
|
ATOM C4 CG2R61 0.05 ! \\ //
|
|
ATOM CL4 CLGR1 -0.19 ! C1---C2
|
|
ATOM C5 CG2R61 -0.05 ! / \
|
|
ATOM H5 HGR62 0.13 ! H1 H2
|
|
ATOM LP4 LPH 0.05 !
|
|
ATOM C6 CG2R61 0.05 !
|
|
ATOM CL6 CLGR1 -0.19 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 C6 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 CL4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 CL6
|
|
!BOND CL6 LP6 CL4 LP4
|
|
|
|
LONEPAIR COLINEAR LP4 CL4 C4 DIST 1.640
|
|
LONEPAIR COLINEAR LP6 CL6 C6 DIST 1.640
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 CL4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 CL6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 14DCB 0.000 ! C6H4Cl2, 1,4-dichlorobenzene, isg/fylin
|
|
! with Virtual atom on Cl
|
|
GROUP !
|
|
ATOM C1 CG2R61 -0.03 !
|
|
ATOM H1 HGR62 0.07 ! H5 H4
|
|
ATOM C2 CG2R61 -0.03 ! \ ___ /
|
|
ATOM H2 HGR62 0.07 ! C5---C4
|
|
ATOM C3 CG2R61 0.03 ! / \
|
|
ATOM CL3 CLGR1 -0.16 ! LP6-CL6--C6 C3--CL3-LP3
|
|
ATOM LP3 LPH 0.05 ! \\ //
|
|
ATOM C4 CG2R61 -0.03 ! C1---C2
|
|
ATOM H4 HGR62 0.07 ! / \
|
|
ATOM C5 CG2R61 -0.03 ! H1 H2
|
|
ATOM H5 HGR62 0.07 !
|
|
ATOM C6 CG2R61 0.03 !
|
|
ATOM CL6 CLGR1 -0.16 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 C6 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 CL3 C3 C4 C4 H4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 CL6
|
|
!BOND CL6 LP6 CL3 LP3
|
|
|
|
LONEPAIR COLINEAR LP3 CL3 C3 DIST 1.640
|
|
LONEPAIR COLINEAR LP6 CL6 C6 DIST 1.640
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 CL3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 CL6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 123TCB 0.000 ! C6H3Cl3, 1,2,3-trichlorobenzene, isg/fylin
|
|
! with Virtual atom on Cl
|
|
GROUP ! LP5 LP4
|
|
ATOM C1 CG2R61 -0.10 ! \ /
|
|
ATOM H1 HGR62 0.15 ! CL5 CL4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.10 ! / \
|
|
ATOM H3 HGR62 0.15 ! LP6-CL6--C6 C3--H3
|
|
ATOM C4 CG2R61 0.01 ! \\ //
|
|
ATOM CL4 CLGR1 -0.17 ! C1---C2
|
|
ATOM LP4 LPH 0.05 ! / \
|
|
ATOM C5 CG2R61 0.23 ! H1 H2
|
|
ATOM CL5 CLGR1 -0.16 !
|
|
ATOM LP5 LPH 0.05 !
|
|
ATOM C6 CG2R61 0.01 !
|
|
ATOM CL6 CLGR1 -0.17 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 H1 C1 C2 C1 C6 C2 H2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 CL4
|
|
BOND C4 C5 C5 CL5 C5 C6 C6 CL6
|
|
!BOND CL6 LP6 CL4 LP4 CL5 LP5
|
|
|
|
LONEPAIR COLINEAR LP4 CL4 C4 DIST 1.640
|
|
LONEPAIR COLINEAR LP5 CL5 C5 DIST 1.640
|
|
LONEPAIR COLINEAR LP6 CL6 C6 DIST 1.640
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 CL4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 CL5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 CL6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 124TCB 0.000 ! C6H3Cl3, 1,2,4-trichlorobenzene, isg/fylin
|
|
GROUP ! LP5
|
|
ATOM C1 CG2R61 -0.08 ! \
|
|
ATOM H1 HGR62 0.13 ! CL5 H4
|
|
ATOM C2 CG2R61 -0.08 ! \ ___ /
|
|
ATOM H2 HGR62 0.13 ! C5---C4
|
|
ATOM C3 CG2R61 0.06 ! / \
|
|
ATOM CL3 CLGR1 -0.18 !LP6-CL6--C6 C3--CL3-LP3
|
|
ATOM LP3 LPH 0.05 ! \\ //
|
|
ATOM C4 CG2R61 -0.06 ! C1---C2
|
|
ATOM H4 HGR62 0.12 ! / \
|
|
ATOM C5 CG2R61 0.07 ! H1 H2
|
|
ATOM CL5 CLGR1 -0.17 !
|
|
ATOM LP5 LPH 0.05 !
|
|
ATOM C6 CG2R61 0.07 !
|
|
ATOM CL6 CLGR1 -0.16 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 H1 C1 C2 C1 C6 C2 H2
|
|
BOND C2 C3 C3 CL3 C3 C4
|
|
BOND C4 H4 C4 C5 C5 CL5 C5 C6
|
|
BOND C6 CL6
|
|
!BOND CL3 LP3 CL6 LP6 CL5 LP5
|
|
|
|
LONEPAIR COLINEAR LP3 CL3 C3 DIST 1.640
|
|
LONEPAIR COLINEAR LP5 CL5 C5 DIST 1.640
|
|
LONEPAIR COLINEAR LP6 CL6 C6 DIST 1.640
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 CL3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 CL5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 CL6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 135TCB 0.000 ! C6H3Cl3, 1,3,5-trichlorobenzene, isg/fylin
|
|
GROUP ! LP4
|
|
ATOM C1 CG2R61 -0.05 ! /
|
|
ATOM H1 HGR62 0.13 ! H5 CL4
|
|
ATOM C2 CG2R61 0.04 ! \ ___ /
|
|
ATOM CL2 CLGR1 -0.17 ! C5---C4
|
|
ATOM LP2 LPH 0.05 ! / \
|
|
ATOM C3 CG2R61 -0.05 ! LP6-CL6--C6 C3--H3
|
|
ATOM H3 HGR62 0.13 ! \\ //
|
|
ATOM C4 CG2R61 0.04 ! C1---C2
|
|
ATOM CL4 CLGR1 -0.17 ! / \
|
|
ATOM LP4 LPH 0.05 ! H1 CL2
|
|
ATOM C5 CG2R61 -0.05 ! \
|
|
ATOM H5 HGR62 0.13 ! LP2
|
|
ATOM C6 CG2R61 0.04 !
|
|
ATOM CL6 CLGR1 -0.17 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 H1 C1 C2 C1 C6 C2 CL2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 CL4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 CL6
|
|
!BOND CL6 LP6 CL4 LP4 CL2 LP2
|
|
|
|
LONEPAIR COLINEAR LP2 CL2 C2 DIST 1.640
|
|
LONEPAIR COLINEAR LP4 CL4 C4 DIST 1.640
|
|
LONEPAIR COLINEAR LP6 CL6 C6 DIST 1.640
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 CL2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 CL4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 CL6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI BROB 0.000 ! C6H5Br, Bromobenzene + lone pair , isg/fylin
|
|
GROUP !
|
|
ATOM C1 CG2R61 -0.06 !
|
|
ATOM H1 HGR62 0.15 ! H5 H4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.115 ! / \
|
|
ATOM H3 HGR61 0.115 ! LP-BR--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.115 ! \\ //
|
|
ATOM H4 HGR61 0.115 ! C1---C2
|
|
ATOM C5 CG2R61 -0.06 ! / \
|
|
ATOM H5 HGR62 0.15 ! H1 H2
|
|
ATOM C6 CG2R61 -0.05 !
|
|
ATOM BR BRGR1 -0.18 !
|
|
ATOM LP LPH 0.05 !
|
|
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3
|
|
BOND C3 H3 C3 C4 C4 H4 C4 C5
|
|
BOND C5 H5 C5 C6 C6 C1 C6 BR
|
|
!BOND BR LP
|
|
|
|
LONEPAIR COLINEAR LP BR C6 DIST 1.890
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 BR 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 12DBB 0.000 ! C6H4Br2, 1,2 dibromobenzene + lone pair, isg/fylin
|
|
GROUP ! LP5
|
|
ATOM C1 CG2R61 -0.06 ! \
|
|
ATOM H1 HGR62 0.15 ! BR5 H4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.115 ! / \
|
|
ATOM H3 HGR61 0.115 ! LP6-BR6--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.06 ! \\ //
|
|
ATOM H4 HGR62 0.15 ! C1---C2
|
|
ATOM C5 CG2R61 0.01 ! / \
|
|
ATOM BR5 BRGR1 -0.15 ! H1 H2
|
|
ATOM LP5 LPH 0.05 !
|
|
ATOM C6 CG2R61 0.01 !
|
|
ATOM LP6 LPH 0.05 !
|
|
ATOM BR6 BRGR1 -0.15 !
|
|
|
|
BOND C6 C1 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 H4
|
|
BOND C4 C5 C5 BR5 C5 C6 C6 BR6
|
|
!BOND BR5 LP5 BR6 LP6
|
|
|
|
LONEPAIR COLINEAR LP5 BR5 C5 DIST 1.890
|
|
LONEPAIR COLINEAR LP6 BR6 C6 DIST 1.890
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 BR5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 BR6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 13DBB 0.000 ! C6H4Br2, 1,3-dibromobenzene + lonepair, isg/fylin
|
|
GROUP ! LP4
|
|
ATOM C1 CG2R61 -0.06 ! /
|
|
ATOM H1 HGR62 0.15 ! H5 BR4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.06 ! / \
|
|
ATOM H3 HGR62 0.15 ! LP6-BR6--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.07 ! \\ //
|
|
ATOM BR4 BRGR1 -0.17 ! C1---C2
|
|
ATOM LP4 LPH 0.05 ! / \
|
|
ATOM C5 CG2R61 0.11 ! H1 H2
|
|
ATOM H5 HGR62 0.09 !
|
|
ATOM C6 CG2R61 -0.07 !
|
|
ATOM LP6 LPH 0.05 !
|
|
ATOM BR6 BRGR1 -0.17 !
|
|
|
|
BOND C6 C1 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 BR4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 BR6
|
|
!BOND BR4 LP4 BR6 LP6
|
|
|
|
LONEPAIR COLINEAR LP4 BR4 C4 DIST 1.890
|
|
LONEPAIR COLINEAR LP6 BR6 C6 DIST 1.890
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 BR4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 BR6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 14DBB 0.000 ! C6H4Br2, 1,4-dibromobenzene + lonepair, isg/fylin
|
|
GROUP !
|
|
ATOM C1 CG2R61 -0.06 !
|
|
ATOM H1 HGR62 0.15 ! H5 H4
|
|
ATOM C2 CG2R61 -0.06 ! \ ___ /
|
|
ATOM H2 HGR62 0.15 ! C5---C4
|
|
ATOM C3 CG2R61 -0.06 ! / \
|
|
ATOM BR3 BRGR1 -0.17 ! LP6-BR6--C6 C3-- BR3-LP3
|
|
ATOM LP3 LPH 0.05 ! \\ //
|
|
ATOM C4 CG2R61 -0.06 ! C1---C2
|
|
ATOM H4 HGR62 0.15 ! / \
|
|
ATOM C5 CG2R61 -0.06 ! H1 H2
|
|
ATOM H5 HGR62 0.15 !
|
|
ATOM C6 CG2R61 -0.06 !
|
|
ATOM LP6 LPH 0.05 !
|
|
ATOM BR6 BRGR1 -0.17 !
|
|
|
|
BOND C6 C1 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 BR3 C3 C4 C4 H4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 BR6
|
|
!BOND BR3 LP3 BR6 LP6
|
|
|
|
LONEPAIR COLINEAR LP3 BR3 C3 DIST 1.890
|
|
LONEPAIR COLINEAR LP6 BR6 C6 DIST 1.890
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 BR3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 BR6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 123TBB 0.000 ! C6H3Br3, 1,2,3-tribromobenzene + lonepair, isg/fylin
|
|
GROUP ! LP5 LP4
|
|
ATOM C1 CG2R61 -0.07 ! \ /
|
|
ATOM H1 HGR62 0.11 ! BR5 BR4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.07 ! / \
|
|
ATOM H3 HGR62 0.11 ! LP6-BR6--C6 C3--H3
|
|
ATOM C4 CG2R61 0.08 ! \\ //
|
|
ATOM BR4 BRGR1 -0.15 ! C1---C2
|
|
ATOM LP4 LPH 0.05 ! / \
|
|
ATOM C5 CG2R61 0.05 ! H1 H2
|
|
ATOM BR5 BRGR1 -0.14 !
|
|
ATOM LP5 LPH 0.05 !
|
|
ATOM C6 CG2R61 0.08 !
|
|
ATOM BR6 BRGR1 -0.15 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C6 C1 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 BR4
|
|
BOND C4 C5 C5 BR5 C5 C6 C6 BR6
|
|
!BOND BR4 LP4 BR5 LP5 BR6 LP6
|
|
|
|
LONEPAIR COLINEAR LP4 BR4 C4 DIST 1.890
|
|
LONEPAIR COLINEAR LP5 BR5 C5 DIST 1.890
|
|
LONEPAIR COLINEAR LP6 BR6 C6 DIST 1.890
|
|
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C3 *C4 BR4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 BR5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 BR6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 124TBB 0.000 ! C6H3Br3, 1,2,4-tribromobenzene + lonepair, isg/fylin
|
|
GROUP ! LP5
|
|
ATOM C1 CG2R61 -0.06 ! \
|
|
ATOM H1 HGR62 0.11 ! BR5 H4
|
|
ATOM C2 CG2R61 -0.06 ! \ ___ /
|
|
ATOM H2 HGR62 0.11 ! C5---C4
|
|
ATOM C3 CG2R61 0.06 ! / \
|
|
ATOM BR3 BRGR1 -0.17 ! LP6-BR6--C6 C3--BR3-LP3
|
|
ATOM LP3 LPH 0.05 ! \\ //
|
|
ATOM C4 CG2R61 -0.04 ! C1---C2
|
|
ATOM H4 HGR62 0.11 ! / \
|
|
ATOM C5 CG2R61 0.01 ! H1 H2
|
|
ATOM BR5 BRGR1 -0.12 !
|
|
ATOM LP5 LPH 0.05 !
|
|
ATOM C6 CG2R61 0.02 !
|
|
ATOM BR6 BRGR1 -0.12 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 H1 C1 C2 C1 C6 C2 H2
|
|
BOND C2 C3 C3 BR3 C3 C4 C4 H4
|
|
BOND C4 C5 C5 BR5 C5 C6 C6 BR6
|
|
!BOND BR3 LP3 BR5 LP5 BR6 LP6
|
|
|
|
LONEPAIR COLINEAR LP3 BR3 C3 DIST 1.890
|
|
LONEPAIR COLINEAR LP5 BR5 C5 DIST 1.890
|
|
LONEPAIR COLINEAR LP6 BR6 C6 DIST 1.890
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 BR3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 BR5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 BR6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 135TBB 0.00 ! C6H3Br3, 1,3,5-tribromobenzene + lonepair, isg/fylin
|
|
GROUP ! LP4
|
|
ATOM C1 CG2R61 -0.02 ! /
|
|
ATOM H1 HGR62 0.11 ! H5 BR4
|
|
ATOM C2 CG2R61 0.01 ! \ ___ /
|
|
ATOM BR2 BRGR1 -0.15 ! C5---C4
|
|
ATOM LP2 LPH 0.05 ! / \
|
|
ATOM C3 CG2R61 -0.02 !LP6-BR6--C6 C3-- H3
|
|
ATOM H3 HGR62 0.11 ! \\ //
|
|
ATOM C4 CG2R61 0.01 ! C1---C2
|
|
ATOM BR4 BRGR1 -0.15 ! / \
|
|
ATOM LP4 LPH 0.05 ! H1 BR2
|
|
ATOM C5 CG2R61 -0.02 ! \
|
|
ATOM H5 HGR62 0.11 ! LP2
|
|
ATOM C6 CG2R61 0.01 !
|
|
ATOM BR6 BRGR1 -0.15 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 H1 C1 C2 C1 C6 C2 BR2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 BR4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 BR6
|
|
!BOND BR2 LP2 BR4 LP4 BR6 LP6
|
|
|
|
LONEPAIR COLINEAR LP2 BR2 C2 DIST 1.890
|
|
LONEPAIR COLINEAR LP4 BR4 C4 DIST 1.890
|
|
LONEPAIR COLINEAR LP6 BR6 C6 DIST 1.890
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 BR2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 BR4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 BR6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI IODB 0.000 ! C6H5I, Iodobenzene + lonepair, isg/fylin
|
|
GROUP !
|
|
ATOM C1 CG2R61 -0.06 !
|
|
ATOM H1 HGR62 0.14 ! H5 H4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.115 ! / \
|
|
ATOM H3 HGR61 0.115 ! LP-I6--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.115 ! \\ //
|
|
ATOM H4 HGR61 0.115 ! C1---C2
|
|
ATOM C5 CG2R61 -0.06 ! / \
|
|
ATOM H5 HGR62 0.14 ! H1 H2
|
|
ATOM C6 CG2R61 -0.04 !
|
|
ATOM I6 IGR1 -0.17 !
|
|
ATOM LP LPH 0.05 !
|
|
|
|
BOND C1 H1 C1 C2 C2 H2 C2 C3
|
|
BOND C3 H3 C3 C4 C4 H4 C4 C5
|
|
BOND C5 H5 C5 C6 C6 C1 C6 I6
|
|
!BOND I6 LP
|
|
|
|
LONEPAIR COLINEAR LP I6 C6 DIST 2.200
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 I6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 12DIB 0.000 ! C6H4I2, 1,2-diiodobenzene + lonepair, isg/fylin
|
|
GROUP ! LP5
|
|
ATOM C1 CG2R61 -0.06 ! \
|
|
ATOM H1 HGR62 0.14 ! I5 H4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.115 ! / \
|
|
ATOM H3 HGR61 0.115 ! LP6-I6--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.06 ! \\ //
|
|
ATOM H4 HGR62 0.14 ! C1---C2
|
|
ATOM C5 CG2R61 0.02 ! / \
|
|
ATOM I5 IGR1 -0.15 ! H1 H2
|
|
ATOM LP5 LPH 0.05 !
|
|
ATOM C6 CG2R61 0.02 !
|
|
ATOM I6 IGR1 -0.15 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 C6 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 H4
|
|
BOND C4 C5 C5 I5 C5 C6 C6 I6
|
|
!BOND I5 LP5 I6 LP6
|
|
|
|
LONEPAIR COLINEAR LP5 I5 C5 DIST 2.200
|
|
LONEPAIR COLINEAR LP6 I6 C6 DIST 2.200
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 I5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 I6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 13DIB 0.000 ! C6H4I2, 1,3-diiodobenzene + lonepair, isg/fylin
|
|
GROUP ! LP4
|
|
ATOM C1 CG2R61 -0.06 ! /
|
|
ATOM H1 HGR62 0.14 ! H5 I4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.06 ! / \
|
|
ATOM H3 HGR62 0.14 ! LP6-I6--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.02 ! \\ //
|
|
ATOM I4 IGR1 -0.14 ! C1---C2
|
|
ATOM LP4 LPH 0.05 ! / \
|
|
ATOM C5 CG2R61 -0.06 ! H1 H2
|
|
ATOM H5 HGR62 0.12 !
|
|
ATOM C6 CG2R61 -0.02 !
|
|
ATOM I6 IGR1 -0.14 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 C6 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 I4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 I6
|
|
!BOND I4 LP4 I6 LP6
|
|
|
|
LONEPAIR COLINEAR LP4 I4 C4 DIST 2.200
|
|
LONEPAIR COLINEAR LP6 I6 C6 DIST 2.200
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 I4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 I6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 14DIB 0.000 ! C6H4I2, 1,4-diodobenzene + lonepair, isg/fylin
|
|
GROUP !
|
|
ATOM C1 CG2R61 -0.02 !
|
|
ATOM H1 HGR62 0.10 ! H5 H4
|
|
ATOM C2 CG2R61 -0.02 ! \ ___ /
|
|
ATOM H2 HGR62 0.10 ! C5---C4
|
|
ATOM C3 CG2R61 -0.08 ! / \
|
|
ATOM I3 IGR1 -0.13 ! LP6-I6--C6 C3--I3--LP3
|
|
ATOM LP3 LPH 0.05 ! \\ //
|
|
ATOM C4 CG2R61 -0.02 ! C1---C2
|
|
ATOM H4 HGR62 0.10 ! / \
|
|
ATOM C5 CG2R61 -0.02 ! H1 H2
|
|
ATOM H5 HGR62 0.10 !
|
|
ATOM C6 CG2R61 -0.08 !
|
|
ATOM I6 IGR1 -0.13 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 C6 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 I3 C3 C4 C4 H4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 I6
|
|
!BOND I3 LP3 I6 LP6
|
|
|
|
LONEPAIR COLINEAR LP3 I3 C3 DIST 2.200
|
|
LONEPAIR COLINEAR LP6 I6 C6 DIST 2.200
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 I3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 I6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 123TIB 0.000 ! C6H3I3, 1,2,3-Triiodobenzene + lonepair, isg/fylin
|
|
GROUP ! LP5 LP4
|
|
ATOM C1 CG2R61 -0.06 ! \ /
|
|
ATOM H1 HGR62 0.14 ! I5 I4
|
|
ATOM C2 CG2R61 -0.115 ! \ ___ /
|
|
ATOM H2 HGR61 0.115 ! C5---C4
|
|
ATOM C3 CG2R61 -0.06 ! / \
|
|
ATOM H3 HGR62 0.14 ! LP6-I6--C6 C3--H3
|
|
ATOM C4 CG2R61 -0.05 ! \\ //
|
|
ATOM I4 IGR1 -0.11 ! C1--C2
|
|
ATOM LP4 LPH 0.05 ! / \
|
|
ATOM C5 CG2R61 0.10 ! H1 H2
|
|
ATOM I5 IGR1 -0.09 !
|
|
ATOM LP5 LPH 0.05 !
|
|
ATOM C6 CG2R61 -0.05 !
|
|
ATOM I6 IGR1 -0.11 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 C6 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 I4
|
|
BOND C4 C5 C5 I5 C5 C6 C6 I6
|
|
!BOND I4 LP4 I5 LP5 I6 LP6
|
|
|
|
LONEPAIR COLINEAR LP4 I4 C4 DIST 2.200
|
|
LONEPAIR COLINEAR LP5 I5 C5 DIST 2.200
|
|
LONEPAIR COLINEAR LP6 I6 C6 DIST 2.200
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 I4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 I5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 I6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 124TIB 0.000 ! C6H3I3, 1,2,4-Triiodobenzene + lonepair, isg/fylin
|
|
GROUP ! LP5
|
|
ATOM C1 CG2R61 -0.08 ! \
|
|
ATOM H1 HGR62 0.14 ! I5 H4
|
|
ATOM C2 CG2R61 -0.08 ! \ ___ /
|
|
ATOM H2 HGR62 0.14 ! C5---C4
|
|
ATOM C3 CG2R61 -0.04 ! / \
|
|
ATOM I3 IGR1 -0.12 ! LP6-I6--C6 C3--I3-LP3
|
|
ATOM LP3 LPH 0.05 ! \\ //
|
|
ATOM C4 CG2R61 0.02 ! C1---C2
|
|
ATOM H4 HGR62 0.10 ! / \
|
|
ATOM C5 CG2R61 -0.03 ! H1 H2
|
|
ATOM I5 IGR1 -0.08 !
|
|
ATOM LP5 LPH 0.05 !
|
|
ATOM C6 CG2R61 -0.03 !
|
|
ATOM I6 IGR1 -0.09 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 C6 C1 H1 C1 C2 C2 H2
|
|
BOND C2 C3 C3 I3 C3 C4 C4 H4
|
|
BOND C4 C5 C5 I5 C5 C6 C6 I6
|
|
!BOND I3 LP3 I5 LP5 I6 LP6
|
|
|
|
LONEPAIR COLINEAR LP3 I3 C3 DIST 2.200
|
|
LONEPAIR COLINEAR LP5 I5 C5 DIST 2.200
|
|
LONEPAIR COLINEAR LP6 I6 C6 DIST 2.200
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 I3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 I5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 I6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
RESI 135TIB 0.000 ! C6H3I3, 1,3,5-Triiodobenzene + lonepair, isg/fylin
|
|
GROUP !
|
|
ATOM C1 CG2R61 -0.08 ! LP4
|
|
ATOM H1 HGR62 0.13 ! /
|
|
ATOM C2 CG2R61 0.03 ! H5 I4
|
|
ATOM I2 IGR1 -0.13 ! \ ___ /
|
|
ATOM LP2 LPH 0.05 ! C5---C4
|
|
ATOM C3 CG2R61 -0.08 ! / \
|
|
ATOM H3 HGR62 0.13 ! LP6-I6--C6 C3--H3
|
|
ATOM C4 CG2R61 0.03 ! \\ //
|
|
ATOM I4 IGR1 -0.13 ! C1---C2
|
|
ATOM LP4 LPH 0.05 ! / \
|
|
ATOM C5 CG2R61 -0.08 ! H1 I2
|
|
ATOM H5 HGR62 0.13 ! \
|
|
ATOM C6 CG2R61 0.03 ! LP2
|
|
ATOM I6 IGR1 -0.13 !
|
|
ATOM LP6 LPH 0.05 !
|
|
|
|
BOND C1 C6 C1 H1 C1 C2 C2 I2
|
|
BOND C2 C3 C3 H3 C3 C4 C4 I4
|
|
BOND C4 C5 C5 H5 C5 C6 C6 I6
|
|
!BOND I2 LP2 I4 LP4 I6 LP6
|
|
|
|
LONEPAIR COLINEAR LP2 I2 C2 DIST 2.200
|
|
LONEPAIR COLINEAR LP4 I4 C4 DIST 2.200
|
|
LONEPAIR COLINEAR LP6 I6 C6 DIST 2.200
|
|
|
|
IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C3 C1 *C2 I2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000
|
|
IC C5 C3 *C4 I4 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C5 C1 *C6 I6 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
!! Note, use charmm c40b1 or higher to avoid seg-fault
|
|
PRES 3CBD 0.00 ! C3H2Cl Gamma 3-Chloro amino benzene glutamic acid CDCA amide, cacha (lsk added lone-pair on chlorine)
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HE1
|
|
ATOM CD1 CG2R61 -0.100 ! CD1--CE1--CL-LP
|
|
ATOM HD1 HGR62 0.150 ! // \
|
|
ATOM CE1 CG2R61 0.060 ! --CG--NG--CZ CP
|
|
ATOM CL CLGR1 -0.210 ! || \ __ //
|
|
ATOM CP CG2R61 -0.100 ! OG CD2--CE2
|
|
ATOM HP HGR62 0.150
|
|
ATOM LP LPH 0.050
|
|
BOND CE1 CL
|
|
!BOND CL LP
|
|
LONEPAIR COLINEAR LP CL CE1 DIST 1.640
|
|
IC CP CD1 *CE1 CL 1.4002 119.96 179.97 120.18 1.7396
|
|
|
|
!! Note, use charmm c40b1 or higher to avoid seg-fault
|
|
PRES 4CBD 0.00 ! C3H2Cl Gamma 4-Chloro amino benzene glutamic acid CDCA amide, cacha (lsk added a lone-pair on chlorine)
|
|
!To be patched with residue GABD
|
|
DELETE ATOM HP
|
|
ATOM CE1 CG2R61 -0.100 ! CD1--CE1
|
|
ATOM HE1 HGR62 0.150 ! // \
|
|
ATOM CP CG2R61 0.060 ! --CG--NG--CZ CP--CL-LP
|
|
ATOM CL CLGR1 -0.210 ! || \ __ //
|
|
ATOM CE2 CG2R61 -0.100 ! OG CD2--CE2
|
|
ATOM HE2 HGR62 0.150
|
|
ATOM LP LPH 0.050
|
|
BOND CP CL
|
|
!BOND CL LP
|
|
LONEPAIR COLINEAR LP CL CP DIST 1.640
|
|
IC CE1 CE2 *CP CL 1.3996 119.90 -179.82 120.09 1.7397
|
|
|
|
PRES B576 -1.97 ! BCL6 inhibitor 57-6, Chirality ~ L-Asp, kevo & xxwy (lsk added a lone-pair on bromine)
|
|
DELETE ATOM H12 ! O33A (-)
|
|
DELETE ATOM H3 ! |
|
|
!GROUP ! (-) O34A H32A C33--O33B
|
|
ATOM C11 CG2R61 -0.06 ! | \ /
|
|
ATOM H11 HGR62 0.15 ! O34B--C34 C32
|
|
ATOM C12 CG2R61 -0.05 ! \ / \
|
|
ATOM BR2 BRGR1 -0.18 ! C31 H32B S2
|
|
ATOM C13 CG2R61 -0.06 ! / \ //
|
|
ATOM H13 HGR62 0.11 ! H31 N3----C2
|
|
!GROUP ! | |
|
|
ATOM N3 NG2R53 -0.09 ! O4==C4 S1
|
|
ATOM C31 CG311 -0.03 ! \ /
|
|
ATOM H31 HGA1 0.09 ! H13 C5
|
|
ATOM C32 CG321 -0.28 ! | ||
|
|
ATOM H32A HGA2 0.09 ! C13 C6 O7
|
|
ATOM H32B HGA2 0.09 ! // \ / \ //
|
|
ATOM C33 CG2O3 0.62 !LP-Br2--C12 C14 C7
|
|
ATOM O33A OG2D2 -0.76 ! | || |
|
|
ATOM O33B OG2D2 -0.76 ! H11--C11 C9----N8
|
|
ATOM C34 CG2O3 0.62 ! \\ / \
|
|
ATOM O34A OG2D2 -0.76 ! C10 H8
|
|
ATOM O34B OG2D2 -0.76 ! |
|
|
ATOM LP LPH 0.05 ! H10
|
|
|
|
BOND C12 BR2
|
|
BOND N3 C31 C31 C32 C32 C33 C31 C34
|
|
BOND C33 O33A C33 O33B C34 O34A C34 O34B
|
|
BOND C31 H31 C32 H32A C32 H32B
|
|
!BOND BR2 LP
|
|
|
|
IMPR C34 O34A O34B C31
|
|
IMPR C33 O33A O33B C32
|
|
|
|
LONEPAIR COLINEAR LP BR2 C12 DIST 1.890
|
|
|
|
IC C13 C11 *C12 BR2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 C31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 N3 C31 C32 0.0000 0.00 -120.00 0.00 0.0000 !-120
|
|
IC N3 C31 C32 C33 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C32 *C31 C34 0.0000 0.00 -120.00 0.00 0.0000 !Chirality ~ L-Asp
|
|
IC N3 C32 *C31 H31 0.0000 0.00 120.00 0.00 0.0000 !Chirality ~ L-Asp
|
|
IC C31 C33 *C32 H32A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C31 C33 *C32 H32B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C31 C32 C33 O33A 0.0000 0.00 150.00 0.00 0.0000
|
|
IC C32 O33A *C33 O33B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C31 C34 O34A 0.0000 0.00 90.00 0.00 0.0000
|
|
IC C31 O34A *C34 O34B 0.0000 0.00 180.00 0.00 0.0000
|
|
|
|
|
|
PRES 576P 0.03 ! Protonated BCL6 inhibitor 57-6, Chirality ~ L-Asp, kevo & xxwy (lsk added a lone-pair on bromine)
|
|
DELETE ATOM H12 ! O33A--H33A
|
|
DELETE ATOM H3 ! |
|
|
!GROUP !H34A-O34A H32A C33--O33B
|
|
ATOM C11 CG2R61 -0.06 ! | \ /
|
|
ATOM H11 HGR62 0.15 ! O34B--C34 C32
|
|
ATOM C12 CG2R61 -0.05 ! \ / \
|
|
ATOM BR2 BRGR1 -0.18 ! C31 H32B S2
|
|
ATOM C13 CG2R61 -0.06 ! / \ //
|
|
ATOM H13 HGR62 0.11 ! H31 N3----C2
|
|
!GROUP ! | |
|
|
ATOM N3 NG2R53 -0.09 ! O4==C4 S1
|
|
ATOM C31 CG311 0.07 ! \ /
|
|
ATOM H31 HGA1 0.09 ! H13 C5
|
|
ATOM C32 CG321 -0.18 ! | ||
|
|
ATOM H32A HGA2 0.09 ! C13 C6 O7
|
|
ATOM H32B HGA2 0.09 ! // \ / \ //
|
|
ATOM C33 CG2O2 0.75 !LP-Br2--C12 C14 C7
|
|
ATOM O33A OG311 -0.63 ! | || |
|
|
ATOM O33B OG2D1 -0.55 ! H11--C11 C9----N8
|
|
ATOM C34 CG2O2 0.75 ! \\ / \
|
|
ATOM O34A OG311 -0.63 ! C10 H8
|
|
ATOM O34B OG2D1 -0.55 ! |
|
|
ATOM H33A HGP1 0.43 ! H10
|
|
ATOM H34A HGP1 0.43 !
|
|
ATOM LP LPH 0.05 !
|
|
|
|
BOND C12 BR2
|
|
BOND N3 C31 C31 C32 C32 C33 C31 C34
|
|
BOND C33 O33A C33 O33B C34 O34A C34 O34B
|
|
BOND C31 H31 C32 H32A C32 H32B
|
|
BOND O33A H33A O34A H34A
|
|
!BOND BR2 LP
|
|
|
|
IMPR C34 C31 O34B O34A
|
|
IMPR C33 C32 O33B O33A
|
|
|
|
LONEPAIR COLINEAR LP BR2 C12 DIST 1.890
|
|
|
|
IC C13 C11 *C12 BR2 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C4 C2 *N3 C31 0.0000 0.00 180.00 0.00 0.0000
|
|
IC C2 N3 C31 C32 0.0000 0.00 -120.00 0.00 0.0000 !-120
|
|
IC N3 C31 C32 C33 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C32 *C31 C34 0.0000 0.00 -120.00 0.00 0.0000 !Chirality ~ L-Asp
|
|
IC N3 C32 *C31 H31 0.0000 0.00 120.00 0.00 0.0000 !Chirality ~ L-Asp
|
|
IC C31 C33 *C32 H32A 0.0000 0.00 120.00 0.00 0.0000
|
|
IC C31 C33 *C32 H32B 0.0000 0.00 -120.00 0.00 0.0000
|
|
IC C31 C32 C33 O33A 0.0000 0.00 150.00 0.00 0.0000
|
|
IC C32 O33A *C33 O33B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC N3 C31 C34 O34A 0.0000 0.00 90.00 0.00 0.0000
|
|
IC C31 O34A *C34 O34B 0.0000 0.00 180.00 0.00 0.0000
|
|
IC H33A O33A C33 O33B 0.0000 0.00 0.00 0.00 0.0000
|
|
IC H34A O34A C34 O34B 0.0000 0.00 0.00 0.00 0.0000
|
|
|
|
RESI TSPD 0.000 ! C9H13N1O2S2, 1-(2-Thienylsulfonyl)piperidine, xxwy
|
|
!RING * 5 C6 C7 C8 S2 C9
|
|
!RING * 6 C1 N C2 C3 C4 C5
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG321 0.09
|
|
ATOM H1 HGA2 0.09
|
|
ATOM H2 HGA2 0.09
|
|
ATOM N NG301 -0.48
|
|
ATOM C2 CG321 0.09
|
|
ATOM H3 HGA2 0.09
|
|
ATOM H4 HGA2 0.09
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H5 HGA2 0.09
|
|
ATOM H6 HGA2 0.09
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H7 HGA2 0.09
|
|
ATOM H8 HGA2 0.09
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H9 HGA2 0.09
|
|
ATOM H10 HGA2 0.09
|
|
ATOM S1 SG3O2 0.54
|
|
ATOM O1 OG2P1 -0.36
|
|
ATOM O2 OG2P1 -0.36
|
|
ATOM C6 CG2R51 -0.16
|
|
ATOM H11 HGR51 0.20
|
|
ATOM C7 CG2R51 -0.21
|
|
ATOM H12 HGR51 0.26
|
|
ATOM C8 CG2R51 -0.06
|
|
ATOM S2 SG2R50 0.02
|
|
ATOM C9 CG2R51 -0.11
|
|
ATOM H13 HGR52 0.18
|
|
|
|
BOND C1 H1 C1 H2 C1 N C1 C5
|
|
BOND N C2 N S1 C2 H3 C2 H4
|
|
BOND C2 C3 C3 H5 C3 H6 C3 C4
|
|
BOND C4 H7 C4 H8 C4 C5 C5 H9
|
|
BOND C5 H10 S1 O1 S1 O2 S1 C8
|
|
BOND C6 H11 C6 C7 C6 C9 C7 H12
|
|
BOND C7 C8 C8 S2 S2 C9 C9 H13
|
|
|
|
IC C1 N C2 C3 1.4749 113.45 58.37 109.91 1.5401
|
|
IC N C2 C3 C4 1.4786 109.91 -53.03 112.84 1.5333
|
|
IC C2 C3 C4 C5 1.5401 112.84 50.92 109.85 1.5331
|
|
IC C5 N *C1 H1 1.5372 108.79 118.88 108.63 1.1122
|
|
IC H1 N *C1 H2 1.1122 108.63 118.72 112.40 1.1133
|
|
IC H1 C1 N S1 1.1122 108.63 -157.31 116.10 1.6550
|
|
IC S1 C1 *N C2 1.6550 116.10 -144.06 113.45 1.4786
|
|
IC C1 N C2 C3 1.4749 113.45 58.37 109.91 1.5401
|
|
IC C3 N *C2 H3 1.5401 109.91 -118.81 108.05 1.1123
|
|
IC H3 N *C2 H4 1.1123 108.05 -118.44 112.46 1.1118
|
|
IC N C2 C3 C4 1.4786 109.91 -53.03 112.84 1.5333
|
|
IC C4 C2 *C3 H5 1.5333 112.84 120.60 108.77 1.1129
|
|
IC H5 C2 *C3 H6 1.1129 108.77 116.87 109.43 1.1112
|
|
IC C5 C3 *C4 H7 1.5331 109.85 -119.45 109.11 1.1134
|
|
IC H7 C3 *C4 H8 1.1134 109.11 -118.66 110.32 1.1121
|
|
IC C4 C1 *C5 H9 1.5331 112.20 122.14 109.47 1.1113
|
|
IC C4 C1 *C5 H10 1.5331 112.20 -120.62 108.70 1.1142
|
|
IC C1 N S1 C8 1.4749 116.10 155.34 101.17 1.7550
|
|
IC C8 N *S1 O1 1.7550 101.17 115.36 109.66 1.4390
|
|
IC O1 N *S1 O2 1.4390 109.66 133.43 107.74 1.4394
|
|
IC N S1 C8 S2 1.6550 101.17 107.94 121.66 1.7163
|
|
IC S2 S1 *C8 C7 1.7163 121.66 -168.69 127.80 1.3747
|
|
IC S1 C8 C7 C6 1.7550 127.80 170.92 113.94 1.3782
|
|
IC C6 C8 *C7 H12 1.3782 113.94 178.46 121.70 1.0840
|
|
IC C8 C7 C6 C9 1.3747 113.94 -0.60 113.25 1.3677
|
|
IC C9 C7 *C6 H11 1.3677 113.25 179.44 123.47 1.0834
|
|
IC S2 C6 *C9 H13 1.7119 110.57 180.00 129.60 1.0830
|
|
|
|
RESI WEI1 0.000 ! C20H20N4O3S1, scaffold 1 for D3R, xxwy
|
|
!RING * 6 C15 C16 C17 C18 C19 C20
|
|
!RING * 6 C7 C8 C9 C10 C11 C12
|
|
!RING * 6 C1 N1 C2 C3 C4 C5
|
|
!RING * 5 C3 C4 N2 C6 N3
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG321 0.09
|
|
ATOM H4 HGA2 0.09
|
|
ATOM H5 HGA2 0.09
|
|
ATOM N1 NG301 -0.48
|
|
ATOM C2 CG321 0.09
|
|
ATOM H6 HGA2 0.09
|
|
ATOM H7 HGA2 0.09
|
|
ATOM C3 CG2R51 -0.02
|
|
ATOM C4 CG2R52 0.39
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H8 HGA2 0.09
|
|
ATOM H9 HGA2 0.09
|
|
ATOM S SG3O2 0.54
|
|
ATOM O1 OG2P1 -0.36
|
|
ATOM O2 OG2P1 -0.36
|
|
ATOM N2 NG2R51 0.39
|
|
ATOM C6 CG2R51 -0.45
|
|
ATOM N3 NG2R50 -0.56
|
|
ATOM C7 CG2R61 -0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM C8 CG2R61 -0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM C9 CG2R61 -0.115
|
|
ATOM H12 HGR61 0.115
|
|
ATOM C10 CG2R61 0.08
|
|
ATOM C11 CG2R61 -0.115
|
|
ATOM H13 HGR61 0.115
|
|
ATOM C12 CG2R61 -0.115
|
|
ATOM H14 HGR61 0.115
|
|
ATOM C13 CG2O1 0.63
|
|
ATOM O3 OG2D1 -0.49
|
|
ATOM N4 NG2S1 -0.47
|
|
ATOM C14 CG331 -0.08
|
|
ATOM H1 HGA3 0.09
|
|
ATOM H2 HGA3 0.09
|
|
ATOM H3 HGA3 0.09
|
|
ATOM H20 HGP1 0.31
|
|
ATOM C15 CG2R61 -0.115
|
|
ATOM H15 HGR61 0.115
|
|
ATOM C16 CG2R61 -0.115
|
|
ATOM H16 HGR61 0.115
|
|
ATOM C17 CG2R61 -0.115
|
|
ATOM H17 HGR61 0.115
|
|
ATOM C18 CG2R61 0.12
|
|
ATOM C19 CG2R61 -0.115
|
|
ATOM H18 HGR61 0.115
|
|
ATOM C20 CG2R61 -0.115
|
|
ATOM H19 HGR61 0.115
|
|
|
|
BOND C1 H4
|
|
BOND C1 H5
|
|
BOND C1 N1
|
|
BOND C1 C5
|
|
BOND N1 C2
|
|
BOND N1 S
|
|
BOND C2 H6
|
|
BOND C2 H7
|
|
BOND C2 C3
|
|
BOND C3 C4
|
|
BOND C3 C6
|
|
BOND C4 C5
|
|
BOND C4 N3
|
|
BOND C5 H8
|
|
BOND C5 H9
|
|
BOND S O1
|
|
BOND S O2
|
|
BOND S C18
|
|
BOND N2 C6
|
|
BOND N2 N3
|
|
BOND N2 C10
|
|
BOND C6 C13
|
|
BOND C7 H10
|
|
BOND C7 C8
|
|
BOND C7 C12
|
|
BOND C8 H11
|
|
BOND C8 C9
|
|
BOND C9 H12
|
|
BOND C9 C10
|
|
BOND C10 C11
|
|
BOND C11 H13
|
|
BOND C11 C12
|
|
BOND C12 H14
|
|
BOND C13 O3
|
|
BOND C13 N4
|
|
BOND N4 C14
|
|
BOND N4 H20
|
|
BOND C14 H1
|
|
BOND C14 H2
|
|
BOND C14 H3
|
|
BOND C15 H15
|
|
BOND C15 C16
|
|
BOND C15 C20
|
|
BOND C16 H16
|
|
BOND C16 C17
|
|
BOND C17 H17
|
|
BOND C17 C18
|
|
BOND C18 C19
|
|
BOND C19 H18
|
|
BOND C19 C20
|
|
BOND C20 H19
|
|
IMPR C13 C6 N4 O3
|
|
|
|
IC C1 N1 C2 C3 1.4825 113.77 52.06 109.45 1.5236
|
|
IC N1 C2 C3 C4 1.4955 109.45 -19.50 120.65 1.4001
|
|
IC C2 C3 C4 C5 1.5236 120.65 -0.25 124.62 1.4972
|
|
IC C2 N1 C1 H4 1.4955 113.77 171.29 112.39 1.1130
|
|
IC H4 N1 *C1 H5 1.1130 112.39 -116.89 106.95 1.1139
|
|
IC C5 C1 N1 C2 1.5447 110.67 -64.39 113.77 1.4955
|
|
IC C2 C1 *N1 S 1.4955 113.77 149.32 119.56 1.6605
|
|
IC C1 N1 C2 C3 1.4825 113.77 52.06 109.45 1.5236
|
|
IC C3 N1 *C2 H6 1.5236 109.45 -119.47 109.32 1.1119
|
|
IC H6 N1 *C2 H7 1.1119 109.32 -118.59 111.75 1.1145
|
|
IC N1 C2 C3 C6 1.4955 109.45 158.17 132.99 1.3666
|
|
IC C6 C2 *C3 C4 1.3666 132.99 -177.66 120.65 1.4001
|
|
IC C4 C1 *C5 H8 1.4972 111.26 -120.26 109.89 1.1073
|
|
IC C4 C1 *C5 H9 1.4972 111.26 121.23 109.68 1.1098
|
|
IC C1 N1 S C18 1.4825 119.56 -90.71 105.06 1.7806
|
|
IC C18 N1 *S O1 1.7806 105.06 112.75 108.92 1.4408
|
|
IC O1 N1 *S O2 1.4408 108.92 134.69 108.76 1.4394
|
|
IC C2 C3 C6 N2 1.5236 132.99 -174.12 104.45 1.3859
|
|
IC N2 C3 *C6 C13 1.3859 104.45 -166.30 125.92 1.4733
|
|
IC C5 C3 *C4 N3 1.4972 124.62 175.69 112.39 1.3137
|
|
IC N3 C6 *N2 C10 1.3617 112.71 175.26 129.93 1.4520
|
|
IC C6 N2 C10 C11 1.3859 129.93 140.44 121.57 1.4154
|
|
IC C11 N2 *C10 C9 1.4154 121.57 178.58 120.61 1.4158
|
|
IC N2 C10 C9 C8 1.4520 120.61 179.30 121.16 1.4001
|
|
IC C8 C10 *C9 H12 1.4001 121.16 179.77 120.03 1.0817
|
|
IC C10 C9 C8 C7 1.4158 121.16 0.74 119.92 1.3990
|
|
IC C7 C9 *C8 H11 1.3990 119.92 179.76 120.12 1.0821
|
|
IC C9 C8 C7 C12 1.4001 119.92 0.61 119.98 1.3995
|
|
IC C12 C8 *C7 H10 1.3995 119.98 179.51 119.94 1.0818
|
|
IC C12 C10 *C11 H13 1.3993 120.97 179.67 119.76 1.0824
|
|
IC C11 C7 *C12 H14 1.3993 120.14 179.81 120.10 1.0810
|
|
IC C3 C6 C13 N4 1.3666 125.92 144.64 116.32 1.3392
|
|
IC N4 C6 *C13 O3 1.3392 116.32 -175.98 121.72 1.2240
|
|
IC C6 C13 N4 C14 1.4733 116.32 -173.45 123.26 1.4455
|
|
IC C14 C13 *N4 H20 1.4455 123.26 179.05 118.46 0.9932
|
|
IC C13 N4 C14 H1 1.3392 123.26 153.56 110.12 1.1127
|
|
IC H1 N4 *C14 H2 1.1127 110.12 119.91 110.61 1.1127
|
|
IC H1 N4 *C14 H3 1.1127 110.12 -119.40 111.48 1.1158
|
|
IC N1 S C18 C19 1.6605 105.06 -83.31 119.56 1.4125
|
|
IC C19 S *C18 C17 1.4125 119.56 176.43 122.04 1.4115
|
|
IC S C18 C17 C16 1.7806 122.04 -173.78 120.63 1.4017
|
|
IC C16 C18 *C17 H17 1.4017 120.63 178.60 119.87 1.0811
|
|
IC C18 C17 C16 C15 1.4115 120.63 -0.91 120.17 1.4004
|
|
IC C15 C17 *C16 H16 1.4004 120.17 179.43 119.99 1.0803
|
|
IC C17 C16 C15 C20 1.4017 120.17 -1.02 119.87 1.3984
|
|
IC C20 C16 *C15 H15 1.3984 119.87 -179.83 120.35 1.0817
|
|
IC C20 C18 *C19 H18 1.3990 120.90 -178.30 119.89 1.0814
|
|
IC C19 C15 *C20 H19 1.3990 120.05 179.51 120.06 1.0803
|
|
|
|
RESI WEI2 0.000 ! C15H17N3O3S1, D3R set1 scaffold 2, xxwy
|
|
!RING * 6 C6 C7 C8 C9 C10 C11
|
|
!RING * 6 C1 N1 C2 C3 C4 C5
|
|
!RING * 5 C3 C4 C12 C13 N2
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG321 0.09
|
|
ATOM H4 HGA2 0.09
|
|
ATOM H5 HGA2 0.09
|
|
ATOM N1 NG301 -0.48
|
|
ATOM C2 CG321 0.09
|
|
ATOM H6 HGA2 0.09
|
|
ATOM H7 HGA2 0.09
|
|
ATOM C3 CG2R51 0.08
|
|
ATOM C4 CG2R51 -0.06
|
|
ATOM C5 CG321 -0.18
|
|
ATOM H8 HGA2 0.09
|
|
ATOM H9 HGA2 0.09
|
|
ATOM S SG3O2 0.54
|
|
ATOM O1 OG2P1 -0.36
|
|
ATOM O2 OG2P1 -0.36
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM C7 CG2R61 -0.115
|
|
ATOM H11 HGR61 0.115
|
|
ATOM C8 CG2R61 -0.115
|
|
ATOM H12 HGR61 0.115
|
|
ATOM C9 CG2R61 0.12
|
|
ATOM C10 CG2R61 -0.115
|
|
ATOM H13 HGR61 0.115
|
|
ATOM C11 CG2R61 -0.115
|
|
ATOM H14 HGR61 0.115
|
|
ATOM C12 CG2R51 -0.18
|
|
ATOM H15 HGR51 0.18
|
|
ATOM C13 CG2R51 -0.20
|
|
ATOM H16 HGR52 0.22
|
|
ATOM N2 NG2R51 -0.20
|
|
ATOM C14 CG2O6 0.52
|
|
ATOM O3 OG2D1 -0.46
|
|
ATOM N3 NG2S1 -0.40
|
|
ATOM C15 CG331 -0.03
|
|
ATOM H1 HGA3 0.09
|
|
ATOM H2 HGA3 0.09
|
|
ATOM H3 HGA3 0.09
|
|
ATOM H17 HGP1 0.26
|
|
|
|
BOND C1 H4
|
|
BOND C1 H5
|
|
BOND C1 N1
|
|
BOND C1 C5
|
|
BOND N1 C2
|
|
BOND N1 S
|
|
BOND C2 H6
|
|
BOND C2 H7
|
|
BOND C2 C3
|
|
BOND C3 C4
|
|
BOND C3 N2
|
|
BOND C4 C5
|
|
BOND C4 C12
|
|
BOND C5 H8
|
|
BOND C5 H9
|
|
BOND S O1
|
|
BOND S O2
|
|
BOND S C9
|
|
BOND C6 H10
|
|
BOND C6 C7
|
|
BOND C6 C11
|
|
BOND C7 H11
|
|
BOND C7 C8
|
|
BOND C8 H12
|
|
BOND C8 C9
|
|
BOND C9 C10
|
|
BOND C10 H13
|
|
BOND C10 C11
|
|
BOND C11 H14
|
|
BOND C12 H15
|
|
BOND C12 C13
|
|
BOND C13 H16
|
|
BOND C13 N2
|
|
BOND N2 C14
|
|
BOND C14 O3
|
|
BOND C14 N3
|
|
BOND N3 C15
|
|
BOND N3 H17
|
|
BOND C15 H1
|
|
BOND C15 H2
|
|
BOND C15 H3
|
|
IMPR C14 N2 N3 O3
|
|
|
|
IC C1 N1 C2 C3 1.4875 112.76 47.44 110.81 1.5203
|
|
IC N1 C2 C3 C4 1.4989 110.81 -19.22 124.42 1.3571
|
|
IC C2 C3 C4 C5 1.5203 124.42 5.18 120.25 1.5051
|
|
IC C5 N1 *C1 H4 1.5523 110.05 118.87 107.93 1.1122
|
|
IC H4 N1 *C1 H5 1.1122 107.93 118.03 112.18 1.1130
|
|
IC H4 C1 N1 S 1.1122 107.93 -164.38 114.66 1.6551
|
|
IC S C1 *N1 C2 1.6551 114.66 -138.15 112.76 1.4989
|
|
IC C1 N1 C2 C3 1.4875 112.76 47.44 110.81 1.5203
|
|
IC C3 N1 *C2 H6 1.5203 110.81 -119.33 109.04 1.1115
|
|
IC H6 N1 *C2 H7 1.1115 109.04 -118.44 111.74 1.1104
|
|
IC N1 C2 C3 N2 1.4989 110.81 163.44 128.38 1.3844
|
|
IC N2 C2 *C3 C4 1.3844 128.38 177.34 124.42 1.3571
|
|
IC C4 C1 *C5 H8 1.5051 113.44 -120.04 108.23 1.1125
|
|
IC C4 C1 *C5 H9 1.5051 113.44 122.75 109.22 1.1105
|
|
IC C1 N1 S C9 1.4875 114.66 163.61 102.84 1.7754
|
|
IC C9 N1 *S O1 1.7754 102.84 -110.83 109.05 1.4392
|
|
IC O1 N1 *S O2 1.4392 109.05 -136.10 110.14 1.4412
|
|
IC N1 S C9 C10 1.6551 102.84 106.26 121.38 1.4115
|
|
IC C10 S *C9 C8 1.4115 121.38 -178.13 120.10 1.4102
|
|
IC S C9 C8 C7 1.7754 120.10 178.67 120.76 1.4006
|
|
IC C7 C9 *C8 H12 1.4006 120.76 179.80 119.63 1.0801
|
|
IC C9 C8 C7 C6 1.4102 120.76 -0.43 119.96 1.3996
|
|
IC C6 C8 *C7 H11 1.3996 119.96 -179.85 120.04 1.0807
|
|
IC C8 C7 C6 C11 1.4006 119.96 0.03 120.05 1.3993
|
|
IC C11 C7 *C6 H10 1.3993 120.05 -179.74 119.99 1.0806
|
|
IC C11 C9 *C10 H13 1.3996 120.73 179.75 120.01 1.0801
|
|
IC C10 C6 *C11 H14 1.3996 120.01 -179.98 120.12 1.0804
|
|
IC C5 C3 *C4 C12 1.5051 120.25 176.83 109.04 1.3608
|
|
IC C3 C4 C12 C13 1.3571 109.04 0.29 108.86 1.3616
|
|
IC C13 C4 *C12 H15 1.3616 108.86 -179.54 125.01 1.0809
|
|
IC N2 C12 *C13 H16 1.3884 106.92 176.93 129.12 1.0828
|
|
IC C13 C3 *N2 C14 1.3884 108.02 174.70 123.84 1.4165
|
|
IC C3 N2 C14 N3 1.3844 123.84 -147.31 113.96 1.3691
|
|
IC N3 N2 *C14 O3 1.3691 113.96 177.18 123.18 1.2282
|
|
IC N2 C14 N3 C15 1.4165 113.96 177.10 120.81 1.4409
|
|
IC C15 C14 *N3 H17 1.4409 120.81 -170.91 119.06 0.9937
|
|
IC C14 N3 C15 H1 1.3691 120.81 -175.60 110.79 1.1119
|
|
IC H1 N3 *C15 H2 1.1119 110.79 119.92 110.54 1.1137
|
|
IC H1 N3 *C15 H3 1.1119 110.79 -120.38 110.41 1.1134
|
|
|
|
RESI MSCH 0.000 ! C14H17N1O1, 1'-Methylspiro[cyclohexane-1,3'-indol]-2'(1'H)-one, xxwy
|
|
!RING * 6 C9 C10 C11 C12 C13 C14
|
|
!RING * 6 C1 C3 C4 C5 C6 C7
|
|
!RING * 5 C5 C6 N C8 C9
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG2R61 -0.219
|
|
ATOM H3 HGR61 0.196
|
|
ATOM C3 CG2R61 -0.219
|
|
ATOM H4 HGR61 0.196
|
|
ATOM C4 CG2R61 -0.334
|
|
ATOM H5 HGR61 0.196
|
|
ATOM C5 CG2RC0 0.368
|
|
ATOM C6 CG2RC0 0.250
|
|
ATOM C7 CG2R61 -0.334
|
|
ATOM H6 HGR61 0.196
|
|
ATOM N NG2R53 -0.200
|
|
ATOM C2 CG331 -0.110
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
ATOM C8 CG2R53 0.066
|
|
ATOM C9 CG3C50 0.028
|
|
ATOM O OG2D1 -0.350
|
|
ATOM C10 CG321 -0.180
|
|
ATOM H1 HGA2 0.090
|
|
ATOM H2 HGA2 0.090
|
|
ATOM C11 CG321 -0.180
|
|
ATOM H7 HGA2 0.090
|
|
ATOM H11 HGA2 0.090
|
|
ATOM C12 CG321 -0.180
|
|
ATOM H8 HGA2 0.090
|
|
ATOM H12 HGA2 0.090
|
|
ATOM C13 CG321 -0.180
|
|
ATOM H9 HGA2 0.090
|
|
ATOM H13 HGA2 0.090
|
|
ATOM C14 CG321 -0.180
|
|
ATOM H10 HGA2 0.090
|
|
ATOM H14 HGA2 0.090
|
|
|
|
BOND C1 H3
|
|
BOND C1 C3
|
|
BOND C1 C7
|
|
BOND C3 H4
|
|
BOND C3 C4
|
|
BOND C4 H5
|
|
BOND C4 C5
|
|
BOND C5 C6
|
|
BOND C5 C9
|
|
BOND C6 C7
|
|
BOND C6 N
|
|
BOND C7 H6
|
|
BOND N C2
|
|
BOND N C8
|
|
BOND C2 H21
|
|
BOND C2 H22
|
|
BOND C2 H23
|
|
BOND C8 C9
|
|
BOND C8 O
|
|
BOND C9 C10
|
|
BOND C9 C14
|
|
BOND C10 H1
|
|
BOND C10 H2
|
|
BOND C10 C11
|
|
BOND C11 H7
|
|
BOND C11 H11
|
|
BOND C11 C12
|
|
BOND C12 H8
|
|
BOND C12 H12
|
|
BOND C12 C13
|
|
BOND C13 H9
|
|
BOND C13 H13
|
|
BOND C13 C14
|
|
BOND C14 H10
|
|
BOND C14 H14
|
|
IMPR C8 C9 N O
|
|
|
|
IC C1 C3 C4 C5 1.3984 120.04 -0.81 119.75 1.3959
|
|
IC C3 C4 C5 C6 1.3999 119.75 3.61 119.91 1.4070
|
|
IC C4 C5 C6 C7 1.3959 119.91 -4.66 120.28 1.3919
|
|
IC C3 C7 *C1 H3 1.3984 120.33 179.31 120.04 1.0844
|
|
IC C7 C1 C3 C4 1.4006 120.33 -0.99 120.04 1.3999
|
|
IC C4 C1 *C3 H4 1.3999 120.04 -179.66 119.68 1.0845
|
|
IC C1 C3 C4 C5 1.3984 120.04 -0.81 119.75 1.3959
|
|
IC C5 C3 *C4 H5 1.3959 119.75 -177.97 120.86 1.0797
|
|
IC C3 C4 C5 C9 1.3999 119.75 173.93 130.66 1.4996
|
|
IC C9 C4 *C5 C6 1.4996 130.66 -170.33 119.91 1.4070
|
|
IC C6 C1 *C7 H6 1.3919 119.54 -178.99 120.39 1.0802
|
|
IC C7 C5 *C6 N 1.3919 120.28 179.12 109.73 1.3945
|
|
IC C5 C6 N C8 1.4070 109.73 -4.01 111.06 1.3849
|
|
IC C8 C6 *N C2 1.3849 111.06 177.37 126.09 1.4414
|
|
IC C6 N C2 H21 1.3945 126.09 158.90 111.09 1.1134
|
|
IC H21 N *C2 H22 1.1134 111.09 119.84 109.75 1.1113
|
|
IC H21 N *C2 H23 1.1134 111.09 -119.80 110.61 1.1109
|
|
IC C9 N *C8 O 1.5404 107.81 179.77 125.53 1.2334
|
|
IC C8 C5 *C9 C14 1.5404 102.38 119.28 110.17 1.5472
|
|
IC C8 C5 *C9 C10 1.5404 102.38 -116.31 109.11 1.5477
|
|
IC C5 C9 C10 C11 1.4996 109.11 -170.75 112.89 1.5386
|
|
IC C11 C9 *C10 H1 1.5386 112.89 119.39 108.58 1.1134
|
|
IC H1 C9 *C10 H2 1.1134 108.58 117.93 110.31 1.1129
|
|
IC C9 C10 C11 C12 1.5477 112.89 52.43 111.95 1.5335
|
|
IC C12 C10 *C11 H7 1.5335 111.95 -119.66 108.87 1.1145
|
|
IC H7 C10 *C11 H11 1.1145 108.87 -117.60 109.90 1.1117
|
|
IC C10 C11 C12 C13 1.5386 111.95 -56.46 110.89 1.5335
|
|
IC C13 C11 *C12 H8 1.5335 110.89 120.41 109.21 1.1127
|
|
IC H8 C11 *C12 H12 1.1127 109.21 118.26 109.71 1.1125
|
|
IC C14 C12 *C13 H9 1.5384 111.92 122.56 110.16 1.1118
|
|
IC H9 C12 *C13 H13 1.1118 110.16 117.43 108.31 1.1144
|
|
IC C13 C9 *C14 H10 1.5384 112.90 122.47 109.87 1.1128
|
|
IC C13 C9 *C14 H14 1.5384 112.90 -119.47 108.95 1.1127
|
|
|
|
RESI WEI3 0.000 ! C19H20N2O3S1, D3R set2 scaffold, xxwy
|
|
!RING * 6 C14 C15 C16 C17 C18 C19
|
|
!RING * 6 C9 C10 C11 N2 C12 C13
|
|
!RING * 6 C1 C3 C4 C5 C6 C7
|
|
!RING * 5 C5 C6 N1 C8 C9
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG2R61 -0.219
|
|
ATOM H3 HGR61 0.196
|
|
ATOM C3 CG2R61 -0.219
|
|
ATOM H4 HGR61 0.196
|
|
ATOM C4 CG2R61 -0.334
|
|
ATOM H5 HGR61 0.196
|
|
ATOM C5 CG2RC0 0.368
|
|
ATOM C6 CG2RC0 0.250
|
|
ATOM C7 CG2R61 -0.334
|
|
ATOM H6 HGR61 0.196
|
|
ATOM N1 NG2R53 -0.200
|
|
ATOM C2 CG331 -0.110
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
ATOM C8 CG2R53 0.066
|
|
ATOM C9 CG3C50 0.028
|
|
ATOM O1 OG2D1 -0.350
|
|
ATOM C10 CG321 -0.180
|
|
ATOM H1 HGA2 0.090
|
|
ATOM H2 HGA2 0.090
|
|
ATOM C11 CG321 0.090
|
|
ATOM H12 HGA2 0.090
|
|
ATOM H15 HGA2 0.090
|
|
ATOM N2 NG301 -0.480
|
|
ATOM C12 CG321 0.090
|
|
ATOM H13 HGA2 0.090
|
|
ATOM H16 HGA2 0.090
|
|
ATOM C13 CG321 -0.180
|
|
ATOM H14 HGA2 0.090
|
|
ATOM H17 HGA2 0.090
|
|
ATOM S SG3O2 0.540
|
|
ATOM O2 OG2P1 -0.360
|
|
ATOM O3 OG2P1 -0.360
|
|
ATOM C14 CG2R61 -0.115
|
|
ATOM H7 HGR61 0.115
|
|
ATOM C15 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM C16 CG2R61 -0.115
|
|
ATOM H9 HGR61 0.115
|
|
ATOM C17 CG2R61 0.120
|
|
ATOM C18 CG2R61 -0.115
|
|
ATOM H10 HGR61 0.115
|
|
ATOM C19 CG2R61 -0.115
|
|
ATOM H11 HGR61 0.115
|
|
|
|
BOND C1 H3
|
|
BOND C1 C3
|
|
BOND C1 C7
|
|
BOND C3 H4
|
|
BOND C3 C4
|
|
BOND C4 H5
|
|
BOND C4 C5
|
|
BOND C5 C6
|
|
BOND C5 C9
|
|
BOND C6 C7
|
|
BOND C6 N1
|
|
BOND C7 H6
|
|
BOND N1 C2
|
|
BOND N1 C8
|
|
BOND C2 H21
|
|
BOND C2 H22
|
|
BOND C2 H23
|
|
BOND C8 C9
|
|
BOND C8 O1
|
|
BOND C9 C10
|
|
BOND C9 C13
|
|
BOND C10 H1
|
|
BOND C10 H2
|
|
BOND C10 C11
|
|
BOND C11 H12
|
|
BOND C11 H15
|
|
BOND C11 N2
|
|
BOND N2 C12
|
|
BOND N2 S
|
|
BOND C12 H13
|
|
BOND C12 H16
|
|
BOND C12 C13
|
|
BOND C13 H14
|
|
BOND C13 H17
|
|
BOND S O2
|
|
BOND S O3
|
|
BOND S C17
|
|
BOND C14 H7
|
|
BOND C14 C15
|
|
BOND C14 C19
|
|
BOND C15 H8
|
|
BOND C15 C16
|
|
BOND C16 H9
|
|
BOND C16 C17
|
|
BOND C17 C18
|
|
BOND C18 H10
|
|
BOND C18 C19
|
|
BOND C19 H11
|
|
IMPR C8 C9 N1 O1
|
|
|
|
IC C1 C3 C4 C5 1.3979 120.06 -1.81 120.07 1.3979
|
|
IC C3 C4 C5 C6 1.4000 120.07 7.00 118.93 1.4115
|
|
IC C4 C5 C6 C7 1.3979 118.93 -8.84 120.76 1.3894
|
|
IC C3 C7 *C1 H3 1.3979 120.26 178.76 119.94 1.0841
|
|
IC C7 C1 C3 C4 1.3997 120.26 -1.76 120.06 1.4000
|
|
IC C4 C1 *C3 H4 1.4000 120.06 -179.50 119.61 1.0852
|
|
IC C1 C3 C4 C5 1.3979 120.06 -1.81 120.07 1.3979
|
|
IC C5 C3 *C4 H5 1.3979 120.07 -176.21 120.26 1.0791
|
|
IC C3 C4 C5 C9 1.4000 120.07 168.32 131.16 1.5014
|
|
IC C9 C4 *C5 C6 1.5014 131.16 -161.32 118.93 1.4115
|
|
IC C6 C1 *C7 H6 1.3894 119.40 -177.72 120.35 1.0806
|
|
IC C7 C5 *C6 N1 1.3894 120.76 179.16 109.88 1.3966
|
|
IC C5 C6 N1 C8 1.4115 109.88 -10.00 110.69 1.3834
|
|
IC C8 C6 *N1 C2 1.3834 110.69 173.41 127.25 1.4397
|
|
IC C6 N1 C2 H21 1.3966 127.25 147.49 110.49 1.1129
|
|
IC H21 N1 *C2 H22 1.1129 110.49 119.27 109.67 1.1120
|
|
IC H21 N1 *C2 H23 1.1129 110.49 -120.04 111.44 1.1101
|
|
IC C9 N1 *C8 O1 1.5321 107.42 179.10 126.25 1.2308
|
|
IC C8 C5 *C9 C13 1.5321 103.15 121.03 113.64 1.5454
|
|
IC C8 C5 *C9 C10 1.5321 103.15 -114.44 110.16 1.5457
|
|
IC C5 C9 C10 C11 1.5014 110.16 -162.48 110.44 1.5365
|
|
IC C11 C9 *C10 H1 1.5365 110.44 121.24 110.28 1.1116
|
|
IC H1 C9 *C10 H2 1.1116 110.28 118.30 110.64 1.1140
|
|
IC C9 C10 C11 N2 1.5457 110.44 63.21 108.81 1.4803
|
|
IC N2 C10 *C11 H12 1.4803 108.81 -119.81 110.70 1.1132
|
|
IC H12 C10 *C11 H15 1.1132 110.70 -117.81 109.26 1.1132
|
|
IC C10 C11 N2 S 1.5365 108.81 135.50 120.22 1.6513
|
|
IC S C11 *N2 C12 1.6513 120.22 -158.73 117.53 1.4735
|
|
IC C13 N2 *C12 H13 1.5363 107.10 122.44 111.22 1.1116
|
|
IC H13 N2 *C12 H16 1.1116 111.22 119.73 109.70 1.1147
|
|
IC C12 C9 *C13 H14 1.5363 111.03 120.80 110.73 1.1145
|
|
IC C12 C9 *C13 H17 1.5363 111.03 -121.05 109.88 1.1120
|
|
IC C11 N2 S C17 1.4803 120.22 -89.39 105.75 1.7776
|
|
IC C17 N2 *S O2 1.7776 105.75 111.20 109.58 1.4370
|
|
IC O2 N2 *S O3 1.4370 109.58 135.40 108.21 1.4405
|
|
IC N2 S C17 C18 1.6513 105.75 -133.09 120.25 1.4114
|
|
IC C18 S *C17 C16 1.4114 120.25 -177.67 121.38 1.4111
|
|
IC S C17 C16 C15 1.7776 121.38 179.23 120.67 1.4010
|
|
IC C15 C17 *C16 H9 1.4010 120.67 -179.37 120.09 1.0781
|
|
IC C17 C16 C15 C14 1.4111 120.67 -1.12 120.11 1.3997
|
|
IC C14 C16 *C15 H8 1.3997 120.11 -179.57 120.03 1.0812
|
|
IC C16 C15 C14 C19 1.4010 120.11 0.03 120.03 1.3997
|
|
IC C19 C15 *C14 H7 1.3997 120.03 -179.54 120.08 1.0809
|
|
IC C19 C17 *C18 H10 1.3997 121.02 179.16 119.85 1.0807
|
|
IC C18 C14 *C19 H11 1.3997 119.81 -179.69 120.22 1.0818
|
|
|
|
RESI PIPA 0.000 ! C8H7N3, pyridyl-pyrazole, xxwy
|
|
!RING * 6 C4 C5 N3 C6 C7 C8
|
|
!RING * 5 C1 C2 N1 N2 C3
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG2R51 -0.38
|
|
ATOM H1 HGR51 0.26
|
|
ATOM C2 CG2R52 -0.04
|
|
ATOM H2 HGR52 0.18
|
|
ATOM N1 NG2R50 -0.38
|
|
ATOM N2 NG2R51 0.17
|
|
ATOM C3 CG2R51 -0.16
|
|
ATOM H3 HGR52 0.16
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 0.18
|
|
ATOM H5 HGR62 0.11
|
|
ATOM N3 NG2R60 -0.45
|
|
ATOM C6 CG2R64 0.35
|
|
ATOM C7 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
ATOM C8 CG2R61 -0.115
|
|
ATOM H7 HGR61 0.115
|
|
|
|
BOND C1 H1
|
|
BOND C1 C2
|
|
BOND C1 C3
|
|
BOND C2 H2
|
|
BOND C2 N1
|
|
BOND N1 N2
|
|
BOND N2 C3
|
|
BOND N2 C6
|
|
BOND C3 H3
|
|
BOND C4 H4
|
|
BOND C4 C5
|
|
BOND C4 C8
|
|
BOND C5 H5
|
|
BOND C5 N3
|
|
BOND N3 C6
|
|
BOND C6 C7
|
|
BOND C7 H6
|
|
BOND C7 C8
|
|
BOND C8 H7
|
|
|
|
IC C1 C2 N1 N2 1.4063 111.61 -0.08 104.29 1.3616
|
|
IC N1 C2 C1 C3 1.3197 111.61 0.10 106.46 1.3593
|
|
IC C1 C3 N2 C6 1.3593 105.11 -170.14 127.46 1.4030
|
|
IC C2 C3 *C1 H1 1.4063 106.46 -179.43 126.74 1.0811
|
|
IC C3 C1 C2 N1 1.3593 106.46 0.10 111.61 1.3197
|
|
IC N1 C1 *C2 H2 1.3197 111.61 -179.82 126.63 1.0858
|
|
IC C1 C2 N1 N2 1.4063 111.61 -0.08 104.29 1.3616
|
|
IC N2 C1 *C3 H3 1.3786 105.11 178.50 131.45 1.0813
|
|
IC C3 N1 *N2 C6 1.3786 112.53 171.05 119.30 1.4030
|
|
IC N1 N2 C6 C7 1.3616 119.30 -122.71 120.79 1.4102
|
|
IC C7 N2 *C6 N3 1.4102 120.79 -178.06 118.85 1.3402
|
|
IC N2 C6 N3 C5 1.4030 118.85 179.65 122.06 1.3285
|
|
IC C6 N3 C5 C4 1.3402 122.06 -1.07 121.37 1.4010
|
|
IC C4 N3 *C5 H5 1.4010 121.37 -179.51 117.89 1.0831
|
|
IC N3 C5 C4 C8 1.3285 121.37 0.31 118.20 1.4018
|
|
IC C8 C5 *C4 H4 1.4018 118.20 179.77 120.60 1.0786
|
|
IC C8 C6 *C7 H6 1.4062 118.37 -178.46 120.92 1.0784
|
|
IC C7 C4 *C8 H7 1.4062 119.65 179.72 120.22 1.0810
|
|
|
|
RESI 2PTZ 0.000 ! C9H7N1S1, 2-PHENYLTHIAZOLE, xxwy
|
|
!RING * 6 C4 C5 C6 C7 C8 C9
|
|
!RING * 5 C1 C2 N C3 S
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG2R51 -0.08
|
|
ATOM H1 HGR52 0.15
|
|
ATOM C2 CG2R51 0.08
|
|
ATOM H2 HGR52 0.13
|
|
ATOM N NG2R50 -0.60
|
|
ATOM C3 CG2R53 0.40
|
|
ATOM S SG2R50 -0.15
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
ATOM C5 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H5 HGR61 0.115
|
|
ATOM C7 CG2R61 0.07
|
|
ATOM C8 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
ATOM C9 CG2R61 -0.115
|
|
ATOM H7 HGR61 0.115
|
|
|
|
BOND C1 H1
|
|
BOND C1 C2
|
|
BOND C1 S
|
|
BOND C2 H2
|
|
BOND C2 N
|
|
BOND N C3
|
|
BOND C3 S
|
|
BOND C3 C7
|
|
BOND C4 H3
|
|
BOND C4 C5
|
|
BOND C4 C9
|
|
BOND C5 H4
|
|
BOND C5 C6
|
|
BOND C6 H5
|
|
BOND C6 C7
|
|
BOND C7 C8
|
|
BOND C8 H6
|
|
BOND C8 C9
|
|
BOND C9 H7
|
|
|
|
IC C1 C2 N C3 1.3712 115.35 0.15 109.59 1.3366
|
|
IC C2 N C3 C4 1.4058 109.59 -179.05 123.28 4.3098
|
|
IC N C3 C4 C5 1.3366 123.28 26.09 59.79 1.3982
|
|
IC C2 S *C1 H1 1.3712 109.67 -179.90 120.92 1.0822
|
|
IC S C1 C2 N 1.7076 109.67 0.03 115.35 1.4058
|
|
IC N C1 *C2 H2 1.4058 115.35 -179.99 127.20 1.0856
|
|
IC C1 C2 N C3 1.3712 115.35 0.15 109.59 1.3366
|
|
IC S N *C3 C7 1.7128 114.32 -179.11 123.61 1.4779
|
|
IC N C3 C7 C8 1.3366 123.61 -153.63 121.77 1.4162
|
|
IC C8 C3 *C7 C6 1.4162 121.77 179.97 120.57 1.4159
|
|
IC C3 C7 C6 C5 1.4779 120.57 179.79 121.20 1.3995
|
|
IC C5 C7 *C6 H5 1.3995 121.20 179.94 119.90 1.0818
|
|
IC C7 C6 C5 C4 1.4159 121.20 0.08 120.00 1.3982
|
|
IC C4 C6 *C5 H4 1.3982 120.00 179.91 119.96 1.0810
|
|
IC C6 C5 C4 C9 1.3995 120.00 0.10 120.00 1.3983
|
|
IC C9 C5 *C4 H3 1.3983 120.00 179.83 119.98 1.0809
|
|
IC C9 C7 *C8 H6 1.4002 121.10 -179.56 120.51 1.0806
|
|
IC C8 C4 *C9 H7 1.4002 120.06 179.91 119.93 1.0810
|
|
|
|
RESI INCA 0.000 ! C10H15N3O1, N,2-Dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide, xxwy
|
|
!RING * 6 C1 C2 C3 C4 C5 C6
|
|
!RING * 5 C4 C5 N2 N1 C8
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H4 HGA2 0.09
|
|
ATOM H5 HGA2 0.09
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H6 HGA2 0.09
|
|
ATOM H1 HGA2 0.09
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H7 HGA2 0.09
|
|
ATOM H8 HGA2 0.09
|
|
ATOM C4 CG2R51 -0.02
|
|
ATOM C5 CG2R52 0.39
|
|
ATOM C6 CG321 -0.18
|
|
ATOM H9 HGA2 0.09
|
|
ATOM H10 HGA2 0.09
|
|
ATOM N1 NG2R51 0.39
|
|
ATOM C7 CG331 -0.19
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H2 HGA3 0.09
|
|
ATOM H3 HGA3 0.09
|
|
ATOM C8 CG2R51 -0.45
|
|
ATOM N2 NG2R50 -0.56
|
|
ATOM C9 CG2O1 0.63
|
|
ATOM O OG2D1 -0.49
|
|
ATOM N3 NG2S1 -0.47
|
|
ATOM C10 CG331 -0.08
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H14 HGA3 0.09
|
|
ATOM H15 HGA3 0.09
|
|
ATOM H13 HGP1 0.31
|
|
|
|
BOND C1 H4
|
|
BOND C1 H5
|
|
BOND C1 C2
|
|
BOND C1 C6
|
|
BOND C2 H6
|
|
BOND C2 H1
|
|
BOND C2 C3
|
|
BOND C3 H7
|
|
BOND C3 H8
|
|
BOND C3 C4
|
|
BOND C4 C5
|
|
BOND C4 C8
|
|
BOND C5 C6
|
|
BOND C5 N2
|
|
BOND C6 H9
|
|
BOND C6 H10
|
|
BOND N1 C7
|
|
BOND N1 C8
|
|
BOND N1 N2
|
|
BOND C7 H11
|
|
BOND C7 H2
|
|
BOND C7 H3
|
|
BOND C8 C9
|
|
BOND C9 O
|
|
BOND C9 N3
|
|
BOND N3 C10
|
|
BOND N3 H13
|
|
BOND C10 H12
|
|
BOND C10 H14
|
|
BOND C10 H15
|
|
IMPR C9 C8 N3 O
|
|
|
|
IC C1 C2 C3 C4 1.5415 112.12 -45.31 112.38 1.5056
|
|
IC C2 C3 C4 C5 1.5444 112.38 17.52 120.97 1.4039
|
|
IC C3 C4 C5 C6 1.5056 120.97 -2.62 125.67 1.5028
|
|
IC C2 C6 *C1 H4 1.5415 112.11 119.51 109.07 1.1145
|
|
IC H4 C6 *C1 H5 1.1145 109.07 117.67 109.66 1.1118
|
|
IC C6 C1 C2 C3 1.5470 112.11 59.56 112.12 1.5444
|
|
IC C3 C1 *C2 H6 1.5444 112.12 122.17 110.24 1.1119
|
|
IC H6 C1 *C2 H1 1.1119 110.24 117.54 108.37 1.1143
|
|
IC C1 C2 C3 C4 1.5415 112.12 -45.31 112.38 1.5056
|
|
IC C4 C2 *C3 H7 1.5056 112.38 -122.07 109.60 1.1128
|
|
IC H7 C2 *C3 H8 1.1128 109.60 -117.87 109.22 1.1118
|
|
IC C2 C3 C4 C8 1.5444 112.38 -162.58 132.37 1.3616
|
|
IC C8 C3 *C4 C5 1.3616 132.37 -179.90 120.97 1.4039
|
|
IC C5 C1 *C6 H9 1.5028 110.88 118.67 109.62 1.1101
|
|
IC C5 C1 *C6 H10 1.5028 110.88 -121.78 110.33 1.1100
|
|
IC C3 C4 C8 C9 1.5056 132.37 0.09 127.80 1.4721
|
|
IC C9 C4 *C8 N1 1.4721 127.80 178.75 103.95 1.3754
|
|
IC C4 C8 N1 C7 1.3616 103.95 -177.60 130.45 1.4585
|
|
IC C7 C8 *N1 N2 1.4585 130.45 178.67 113.94 1.3500
|
|
IC C8 N1 C7 H11 1.3754 130.45 156.81 111.48 1.1122
|
|
IC H11 N1 *C7 H2 1.1122 111.48 119.83 109.83 1.1089
|
|
IC H11 N1 *C7 H3 1.1122 111.48 -119.35 110.48 1.1099
|
|
IC C4 C8 C9 N3 1.3616 127.80 -150.94 116.66 1.3388
|
|
IC N3 C8 *C9 O 1.3388 116.66 178.51 122.50 1.2241
|
|
IC C8 C9 N3 C10 1.4721 116.66 179.45 122.36 1.4440
|
|
IC C10 C9 *N3 H13 1.4440 122.36 -174.73 118.15 0.9917
|
|
IC C9 N3 C10 H12 1.3388 122.36 172.40 110.67 1.1117
|
|
IC H12 N3 *C10 H14 1.1117 110.67 120.18 110.63 1.1138
|
|
IC H12 N3 *C10 H15 1.1117 110.67 -120.01 110.87 1.1148
|
|
|
|
RESI TICA 0.000 ! C10H14N2O1, 4,5,6,7-Tetrahydro-1H-indole-carboxy-amide, xxwy
|
|
!RING * 6 C1 C2 C3 C4 C5 C6
|
|
!RING * 5 C4 C5 C7 C8 N1
|
|
GROUP ! CHARGE
|
|
ATOM C1 CG321 -0.18
|
|
ATOM H4 HGA2 0.09
|
|
ATOM H5 HGA2 0.09
|
|
ATOM C2 CG321 -0.18
|
|
ATOM H6 HGA2 0.09
|
|
ATOM H1 HGA2 0.09
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H7 HGA2 0.09
|
|
ATOM H8 HGA2 0.09
|
|
ATOM C4 CG2R51 0.08
|
|
ATOM C5 CG2R51 -0.06
|
|
ATOM C6 CG321 -0.18
|
|
ATOM H9 HGA2 0.09
|
|
ATOM H10 HGA2 0.09
|
|
ATOM C7 CG2R51 -0.18
|
|
ATOM H11 HGR51 0.18
|
|
ATOM C8 CG2R51 -0.20
|
|
ATOM H12 HGR52 0.22
|
|
ATOM N1 NG2R51 -0.20
|
|
ATOM C9 CG2O6 0.52
|
|
ATOM O OG2D1 -0.46
|
|
ATOM N2 NG2S1 -0.40
|
|
ATOM C10 CG331 -0.03
|
|
ATOM H13 HGA3 0.09
|
|
ATOM H2 HGA3 0.09
|
|
ATOM H3 HGA3 0.09
|
|
ATOM H14 HGP1 0.26
|
|
|
|
BOND C1 H4
|
|
BOND C1 H5
|
|
BOND C1 C2
|
|
BOND C1 C6
|
|
BOND C2 H6
|
|
BOND C2 H1
|
|
BOND C2 C3
|
|
BOND C3 H7
|
|
BOND C3 H8
|
|
BOND C3 C4
|
|
BOND C4 C5
|
|
BOND C4 N1
|
|
BOND C5 C6
|
|
BOND C5 C7
|
|
BOND C6 H9
|
|
BOND C6 H10
|
|
BOND C7 H11
|
|
BOND C7 C8
|
|
BOND C8 H12
|
|
BOND C8 N1
|
|
BOND N1 C9
|
|
BOND C9 O
|
|
BOND C9 N2
|
|
BOND N2 C10
|
|
BOND N2 H14
|
|
BOND C10 H13
|
|
BOND C10 H2
|
|
BOND C10 H3
|
|
IMPR C9 N1 N2 O
|
|
|
|
IC C1 C2 C3 C4 1.5405 111.89 -40.30 112.78 1.5092
|
|
IC C2 C3 C4 C5 1.5450 112.78 13.29 123.89 1.3608
|
|
IC C3 C4 C5 C6 1.5092 123.89 -2.58 122.81 1.5071
|
|
IC C2 C6 *C1 H4 1.5405 111.51 119.43 108.99 1.1141
|
|
IC H4 C6 *C1 H5 1.1141 108.99 117.98 109.85 1.1111
|
|
IC C6 C1 C2 C3 1.5438 111.51 57.77 111.89 1.5450
|
|
IC C3 C1 *C2 H6 1.5450 111.89 122.78 110.62 1.1109
|
|
IC H6 C1 *C2 H1 1.1109 110.62 117.78 107.96 1.1142
|
|
IC C1 C2 C3 C4 1.5405 111.89 -40.30 112.78 1.5092
|
|
IC C4 C2 *C3 H7 1.5092 112.78 -122.32 109.40 1.1112
|
|
IC H7 C2 *C3 H8 1.1112 109.40 -117.98 109.18 1.1112
|
|
IC C2 C3 C4 N1 1.5450 112.78 -170.76 128.63 1.3870
|
|
IC N1 C3 *C4 C5 1.3870 128.63 -175.94 123.89 1.3608
|
|
IC C5 C1 *C6 H9 1.5071 112.18 119.46 108.78 1.1122
|
|
IC C5 C1 *C6 H10 1.5071 112.18 -122.46 109.62 1.1117
|
|
IC C6 C4 *C5 C7 1.5071 122.81 -179.43 108.71 1.3604
|
|
IC C4 C5 C7 C8 1.3608 108.71 -0.69 109.12 1.3607
|
|
IC C8 C5 *C7 H11 1.3607 109.12 179.94 124.81 1.0805
|
|
IC N1 C7 *C8 H12 1.3899 107.05 -179.31 128.48 1.0814
|
|
IC C8 C4 *N1 C9 1.3899 107.72 176.30 124.94 1.4244
|
|
IC C4 N1 C9 N2 1.3870 124.94 178.58 114.27 1.3704
|
|
IC N2 N1 *C9 O 1.3704 114.27 179.91 124.10 1.2277
|
|
IC N1 C9 N2 C10 1.4244 114.27 -179.70 121.20 1.4403
|
|
IC C10 C9 *N2 H14 1.4403 121.20 179.37 119.44 0.9913
|
|
IC C9 N2 C10 H13 1.3704 121.20 -178.00 110.53 1.1118
|
|
IC H13 N2 *C10 H2 1.1118 110.53 120.09 110.58 1.1137
|
|
IC H13 N2 *C10 H3 1.1118 110.53 -120.11 110.45 1.1134
|
|
|
|
RESI GTPG -4.00 ! C10H12N5O13P3S1, guanine-triphosphate-gamma-sulphur; GTP is based on ATP;
|
|
!RING 5 C4 C5 N7 C8 N9 ! S-P bond is from mono-thio phosphate sulphur in DMPR (nucleic acid patch)
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP !
|
|
ATOM C4' CG3C51 0.16 !
|
|
ATOM H4' HGA1 0.09 !
|
|
ATOM O4' OG3C51 -0.50 !
|
|
ATOM C1' CG3C51 0.16 !
|
|
ATOM H1' HGA1 0.09 !
|
|
GROUP !
|
|
ATOM N9 NG2R51 -0.02 !
|
|
ATOM C4 CG2RC0 0.26 !
|
|
ATOM N2 NG2S3 -0.68 !
|
|
ATOM H21 HGP4 0.32 !
|
|
ATOM H22 HGP4 0.35 !
|
|
ATOM N3 NG2R62 -0.74 !
|
|
ATOM C2 CG2R64 0.75
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM H1 HGP1 0.26
|
|
ATOM C6 CG2R63 0.54
|
|
ATOM O6 OG2D4 -0.51
|
|
ATOM C5 CG2RC0 0.00
|
|
ATOM N7 NG2R50 -0.60
|
|
ATOM C8 CG2R53 0.25
|
|
ATOM H8 HGR52 0.16
|
|
GROUP
|
|
ATOM C2' CG3C51 0.14
|
|
ATOM H2'' HGA1 0.09
|
|
ATOM O2' OG311 -0.65
|
|
ATOM H2' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H3' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H3T HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG321 -0.08
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09
|
|
ATOM O5' OG303 -0.62
|
|
ATOM PA PG1 1.50
|
|
ATOM O1A OG2P1 -0.82
|
|
ATOM O2A OG2P1 -0.82
|
|
ATOM O3A OG304 -0.74
|
|
ATOM PB PG1 1.50
|
|
ATOM O1B OG2P1 -0.82
|
|
ATOM O2B OG2P1 -0.82
|
|
ATOM O3B OG304 -0.86 ! charge adjusted to yield total triP of -4.0
|
|
ATOM PG PG2 1.10
|
|
ATOM O1G OG2S1 -0.90
|
|
ATOM S2G SG2P1 -0.90
|
|
ATOM O3G OG2S1 -0.90
|
|
|
|
BOND O5' C5' O5' PA PA O1A PA O2A PA O3A
|
|
BOND O3A PB PB O1B PB O2B PB O3B O3B PG
|
|
BOND PG O1G PG S2G PG O3G
|
|
BOND C5' C4' C4' O4' C4' C3' O4' C1'
|
|
BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3
|
|
BOND C2 N2 C2 N1 N2 H21
|
|
BOND N2 H22 N1 H1 N1 C6 C6 C5
|
|
BOND C5 N7 C2' C3' C3' O3' O3' H3T
|
|
BOND C2' O2' O2' H2'
|
|
BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5'
|
|
BOND C5' H5'' C8 H8
|
|
DOUBLE C2 N3 C4 C5 N7 C8 C6 O6
|
|
IMPR N2 H22 H21 C2
|
|
IMPR C2 N1 N3 N2
|
|
IMPR C6 C5 N1 O6
|
|
|
|
IC C4' O4' C1' N9 1.4420 105.78 -163.37 108.13 1.4764
|
|
IC O4' C1' N9 C4 1.4305 108.13 -136.89 127.39 1.3710
|
|
IC C1' N9 C4 N2 1.4764 127.39 6.13 150.02 3.4860
|
|
IC O4' C5' *C4' C3' 1.4420 114.67 125.03 118.35 1.5503
|
|
IC O4' C5' *C4' H4' 1.4420 114.67 -115.16 104.97 1.1055
|
|
IC C5' C4' O4' C1' 1.5423 114.67 171.97 105.78 1.4305
|
|
IC C4' O4' C1' N9 1.4420 105.78 -163.37 108.13 1.4764
|
|
IC N9 O4' *C1' C2' 1.4764 108.13 121.17 104.13 1.5534
|
|
IC N9 O4' *C1' H1' 1.4764 108.13 -121.94 107.09 1.1036
|
|
IC O4' C1' N9 C4 1.4305 108.13 -136.89 127.39 1.3710
|
|
IC C4 C1' *N9 C8 1.3710 127.39 177.72 126.48 1.3754
|
|
IC C1' N9 C4 C5 1.4764 127.39 179.76 106.31 1.4128
|
|
IC C5 N9 *C4 N3 1.4128 106.31 -178.46 128.31 1.3430
|
|
IC N9 C4 N3 C2 1.3710 128.31 175.57 115.52 1.3277
|
|
IC C4 N3 C2 N1 1.3430 115.52 3.70 122.28 1.3768
|
|
IC N1 N3 *C2 N2 1.3768 122.28 178.61 119.94 1.3237
|
|
IC N3 C2 N2 H21 1.3277 119.94 -175.39 124.93 0.9902
|
|
IC H21 C2 *N2 H22 0.9902 124.93 178.82 113.58 0.9982
|
|
IC N3 C2 N1 C6 1.3277 122.28 -2.22 125.11 1.3855
|
|
IC C6 C2 *N1 H1 1.3855 125.11 -175.20 118.69 1.0001
|
|
IC C5 N1 *C6 O6 1.4245 112.69 -179.39 116.95 1.2360
|
|
IC C6 C4 *C5 N7 1.4245 118.93 177.46 109.77 1.3895
|
|
IC N7 N9 *C8 H8 1.3349 113.61 177.95 120.51 1.0923
|
|
IC C3' C1' *C2' O2' 1.5545 103.87 123.34 112.69 1.4394
|
|
IC C3' C1' *C2' H2'' 1.5545 103.87 -117.06 109.79 1.1029
|
|
IC C1' C2' O2' H2' 1.5534 112.69 -125.29 108.62 0.9713
|
|
IC C2' C4' *C3' O3' 1.5545 103.51 119.24 113.14 1.4329
|
|
IC C2' C4' *C3' H3' 1.5545 103.51 -120.69 108.56 1.1024
|
|
IC C4' C3' O3' H3T 1.5503 113.14 74.05 103.43 0.9969
|
|
IC O4' C4' C5' O5' 1.4420 114.67 150.02 111.04 1.4327
|
|
IC O5' C4' *C5' H5' 1.4327 111.04 127.20 111.54 1.1095
|
|
IC O5' C4' *C5' H5'' 1.4327 111.04 -116.54 107.76 1.1081
|
|
IC C4' C5' O5' PA 1.5423 111.04 99.23 122.36 1.6318
|
|
IC C5' O5' PA O3A 1.4327 122.36 -143.19 100.14 1.6231
|
|
IC O3A O5' *PA O1A 1.6231 100.14 -119.86 102.44 1.5085
|
|
IC O1A O5' *PA O2A 1.5085 102.44 -122.24 103.62 1.5182
|
|
IC O5' PA O3A PB 1.6318 100.14 -170.74 131.13 1.6350
|
|
IC PA O3A PB O3B 1.6231 131.13 -176.00 100.40 1.6278
|
|
IC O3B O3A *PB O1B 1.6278 100.40 -116.88 105.14 1.5118
|
|
IC O1B O3A *PB O2B 1.5118 105.14 -125.57 105.14 1.5139
|
|
IC O3A PB O3B PG 1.6350 100.40 179.64 132.89 1.6667
|
|
IC PB O3B PG S2G 1.6278 132.89 130.51 104.93 1.9993
|
|
IC S2G O3B *PG O1G 1.9993 104.93 -123.51 106.86 1.4738
|
|
IC O1G O3B *PG O3G 1.4738 106.86 -116.42 103.29 1.4768
|
|
|
|
RESI GTGN 0.00 ! C10H16N5O13P3S1, neutral form of guanine-triphosphate-gamma-sulphur; GTP is based on ATP;
|
|
!RING 5 C4 C5 N7 C8 N9 ! S-P bond is from mono-thio phosphate sulphur in DMPR (nucleic acid patch)
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP !
|
|
ATOM C4' CG3C51 0.16 !
|
|
ATOM H4' HGA1 0.09 !
|
|
ATOM O4' OG3C51 -0.50 !
|
|
ATOM C1' CG3C51 0.16 !
|
|
ATOM H1' HGA1 0.09 !
|
|
GROUP !
|
|
ATOM N9 NG2R51 -0.02 !
|
|
ATOM C4 CG2RC0 0.26 !
|
|
ATOM N2 NG2S3 -0.68 !
|
|
ATOM H21 HGP4 0.32 !
|
|
ATOM H22 HGP4 0.35 !
|
|
ATOM N3 NG2R62 -0.74 !
|
|
ATOM C2 CG2R64 0.75
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM H1 HGP1 0.26
|
|
ATOM C6 CG2R63 0.54
|
|
ATOM O6 OG2D4 -0.51
|
|
ATOM C5 CG2RC0 0.00
|
|
ATOM N7 NG2R50 -0.60
|
|
ATOM C8 CG2R53 0.25
|
|
ATOM H8 HGR52 0.16
|
|
GROUP
|
|
ATOM C2' CG3C51 0.14
|
|
ATOM H2'' HGA1 0.09
|
|
ATOM O2' OG311 -0.65
|
|
ATOM H2' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H3' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H3T HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG321 -0.08
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09
|
|
ATOM O5' OG303 -0.68
|
|
ATOM PA PG0 1.40
|
|
ATOM O1A OG311 -0.62
|
|
ATOM H1A HGP1 0.42
|
|
ATOM O2A OG2P1 -0.62
|
|
ATOM O3A OG304 -0.68
|
|
ATOM PB PG0 1.50
|
|
ATOM O1B OG311 -0.62
|
|
ATOM H1B HGP1 0.42
|
|
ATOM O2B OG2P1 -0.62
|
|
ATOM O3B OG304 -0.53
|
|
ATOM PG PG0 1.55
|
|
ATOM O1G OG311 -0.62
|
|
ATOM H1G HGP1 0.42
|
|
ATOM S2G SG2P1 -0.62
|
|
ATOM O3G OG311 -0.62
|
|
ATOM H3G HGP1 0.42
|
|
|
|
BOND O5' C5' O5' PA PA O1A PA O2A PA O3A
|
|
BOND O3A PB PB O1B PB O2B PB O3B O3B PG
|
|
BOND PG O1G PG S2G PG O3G
|
|
BOND O3G H3G O1G H1G O1A H1A O1B H1B
|
|
BOND C5' C4' C4' O4' C4' C3' O4' C1'
|
|
BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3
|
|
BOND C2 N2 C2 N1 N2 H21
|
|
BOND N2 H22 N1 H1 N1 C6 C6 C5
|
|
BOND C5 N7 C2' C3' C3' O3' O3' H3T
|
|
BOND C2' O2' O2' H2'
|
|
BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5'
|
|
BOND C5' H5'' C8 H8
|
|
DOUBLE C2 N3 C4 C5 N7 C8 C6 O6
|
|
IMPR N2 H22 H21 C2
|
|
IMPR C2 N1 N3 N2
|
|
IMPR C6 C5 N1 O6
|
|
|
|
IC C4' O4' C1' N9 1.4316 106.41 -164.81 108.54 1.4684
|
|
IC O4' C1' N9 C4 1.4304 108.54 -133.29 126.95 1.3717
|
|
IC C1' N9 C4 N2 1.4684 126.95 0.20 151.04 3.4961
|
|
IC O4' C5' *C4' C3' 1.4316 111.51 122.41 118.72 1.5528
|
|
IC O4' C5' *C4' H4' 1.4316 111.51 -114.48 107.06 1.1040
|
|
IC C5' C4' O4' C1' 1.5454 111.51 168.73 106.41 1.4304
|
|
IC C4' O4' C1' N9 1.4316 106.41 -164.81 108.54 1.4684
|
|
IC N9 O4' *C1' C2' 1.4684 108.54 120.95 103.07 1.5452
|
|
IC N9 O4' *C1' H1' 1.4684 108.54 -121.74 107.52 1.1023
|
|
IC O4' C1' N9 C4 1.4304 108.54 -133.29 126.95 1.3717
|
|
IC C4 C1' *N9 C8 1.3717 126.95 179.62 126.66 1.3749
|
|
IC C1' N9 C4 C5 1.4684 126.95 -179.83 105.86 1.4101
|
|
IC C5 N9 *C4 N3 1.4101 105.86 179.98 128.47 1.3462
|
|
IC N9 C4 N3 C2 1.3717 128.47 179.97 115.06 1.3347
|
|
IC C4 N3 C2 N1 1.3462 115.06 -0.01 122.07 1.3723
|
|
IC N1 N3 *C2 N2 1.3723 122.07 -179.94 120.82 1.3235
|
|
IC N3 C2 N2 H21 1.3347 120.82 179.66 123.54 0.9920
|
|
IC H21 C2 *N2 H22 0.9920 123.54 179.99 115.46 0.9951
|
|
IC N3 C2 N1 C6 1.3347 122.07 0.04 125.66 1.3816
|
|
IC C6 C2 *N1 H1 1.3816 125.66 -179.98 118.63 0.9990
|
|
IC C5 N1 *C6 O6 1.4204 112.61 179.96 117.18 1.2312
|
|
IC C6 C4 *C5 N7 1.4204 118.93 179.68 109.96 1.3886
|
|
IC N7 N9 *C8 H8 1.3271 113.44 179.23 121.32 1.0916
|
|
IC C3' C1' *C2' O2' 1.5534 103.82 122.40 112.43 1.4340
|
|
IC C3' C1' *C2' H2'' 1.5534 103.82 -116.99 109.57 1.1035
|
|
IC C1' C2' O2' H2' 1.5452 112.43 154.56 109.03 0.9624
|
|
IC C2' C4' *C3' O3' 1.5534 103.39 119.39 113.56 1.4350
|
|
IC C2' C4' *C3' H3' 1.5534 103.39 -118.91 109.50 1.1005
|
|
IC C4' C3' O3' H3T 1.5528 113.56 78.28 107.91 0.9750
|
|
IC O4' C4' C5' O5' 1.4316 111.51 149.87 111.53 1.4408
|
|
IC O5' C4' *C5' H5' 1.4408 111.53 127.94 110.79 1.1149
|
|
IC O5' C4' *C5' H5'' 1.4408 111.53 -117.21 106.65 1.1154
|
|
IC C4' C5' O5' PA 1.5454 111.53 91.98 123.49 1.5472
|
|
IC C5' O5' PA O3A 1.4408 123.49 -161.14 111.64 1.6155
|
|
IC O3A O5' *PA O1A 1.6155 111.64 -108.55 94.40 1.5475
|
|
IC O1A O5' *PA O2A 1.5475 94.40 -115.15 116.70 1.4678
|
|
IC O5' PA O1A H1A 1.5472 94.40 1.58 103.42 0.9725
|
|
IC O5' PA O3A PB 1.5472 111.64 -160.73 133.35 1.6079
|
|
IC PA O3A PB O3B 1.6155 133.35 149.84 104.67 1.6208
|
|
IC O3B O3A *PB O1B 1.6208 104.67 -115.41 109.67 1.5527
|
|
IC O1B O3A *PB O2B 1.5527 109.67 -125.05 114.37 1.4674
|
|
IC O3A PB O1B H1B 1.6079 109.67 24.46 113.04 0.9655
|
|
IC O3A PB O3B PG 1.6079 104.67 87.99 128.59 1.6262
|
|
IC PB O3B PG S2G 1.6208 128.59 -61.13 110.35 1.9687
|
|
IC S2G O3B *PG O1G 1.9687 110.35 131.51 96.59 1.5600
|
|
IC O1G O3B *PG O3G 1.5600 96.59 95.89 95.77 1.5501
|
|
IC O3B PG O1G H1G 1.6262 96.59 -65.17 112.99 0.9703
|
|
IC O3B PG O3G H3G 1.6262 95.77 -66.60 110.77 0.9640
|
|
|
|
RESI GTSS -4.00 ! C10H12N5O12P3S2, guanine-triphosphate-gamma-di-sulphur; GTP is based on ATP;
|
|
!RING 5 C4 C5 N7 C8 N9 ! S-P bond is from di-thio phosphate sulphur in DMPA (nucleic acid patch)
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP !
|
|
ATOM C4' CG3C51 0.16 !
|
|
ATOM H4' HGA1 0.09 !
|
|
ATOM O4' OG3C51 -0.50 !
|
|
ATOM C1' CG3C51 0.16 !
|
|
ATOM H1' HGA1 0.09 !
|
|
GROUP !
|
|
ATOM N9 NG2R51 -0.02 !
|
|
ATOM C4 CG2RC0 0.26 !
|
|
ATOM N2 NG2S3 -0.68 !
|
|
ATOM H21 HGP4 0.32 !
|
|
ATOM H22 HGP4 0.35 !
|
|
ATOM N3 NG2R62 -0.74 !
|
|
ATOM C2 CG2R64 0.75
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM H1 HGP1 0.26
|
|
ATOM C6 CG2R63 0.54
|
|
ATOM O6 OG2D4 -0.51
|
|
ATOM C5 CG2RC0 0.00
|
|
ATOM N7 NG2R50 -0.60
|
|
ATOM C8 CG2R53 0.25
|
|
ATOM H8 HGR52 0.16
|
|
GROUP
|
|
ATOM C2' CG3C51 0.14
|
|
ATOM H2'' HGA1 0.09
|
|
ATOM O2' OG311 -0.65
|
|
ATOM H2' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H3' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H3T HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG321 -0.08
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09
|
|
ATOM O5' OG303 -0.62
|
|
ATOM PA PG1 1.50
|
|
ATOM O1A OG2P1 -0.82
|
|
ATOM O2A OG2P1 -0.82
|
|
ATOM O3A OG304 -0.74
|
|
ATOM PB PG1 1.50
|
|
ATOM O1B OG2P1 -0.82
|
|
ATOM O2B OG2P1 -0.82
|
|
ATOM O3B OG304 -0.86
|
|
ATOM PG PG2 1.10
|
|
ATOM O1G OG2S1 -0.90
|
|
ATOM S2G SG2P2 -0.90
|
|
ATOM S3G SG2P2 -0.90
|
|
|
|
BOND O5' C5' O5' PA PA O1A PA O2A PA O3A
|
|
BOND O3A PB PB O1B PB O2B PB O3B O3B PG
|
|
BOND PG O1G PG S2G PG S3G
|
|
BOND C5' C4' C4' O4' C4' C3' O4' C1'
|
|
BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3
|
|
BOND C2 N2 C2 N1 N2 H21
|
|
BOND N2 H22 N1 H1 N1 C6 C6 C5
|
|
BOND C5 N7 C2' C3' C3' O3' O3' H3T
|
|
BOND C2' O2' O2' H2'
|
|
BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5'
|
|
BOND C5' H5'' C8 H8
|
|
DOUBLE C2 N3 C4 C5 N7 C8 C6 O6
|
|
IMPR N2 H22 H21 C2
|
|
IMPR C2 N1 N3 N2
|
|
IMPR C6 C5 N1 O6
|
|
|
|
IC C4' O4' C1' N9 1.4446 108.05 -134.67 108.63 1.4838
|
|
IC O4' C1' N9 C4 1.4315 108.63 -119.11 124.00 1.3676
|
|
IC C1' N9 C4 N2 1.4838 124.00 -1.24 149.30 3.4793
|
|
IC O4' C5' *C4' C3' 1.4446 111.04 121.60 117.93 1.5378
|
|
IC O4' C5' *C4' H4' 1.4446 111.04 -116.10 107.45 1.1068
|
|
IC C5' C4' O4' C1' 1.5360 111.04 158.96 108.05 1.4315
|
|
IC C4' O4' C1' N9 1.4446 108.05 -134.67 108.63 1.4838
|
|
IC N9 O4' *C1' C2' 1.4838 108.63 123.73 108.32 1.5527
|
|
IC N9 O4' *C1' H1' 1.4838 108.63 -118.61 105.10 1.1016
|
|
IC O4' C1' N9 C4 1.4315 108.63 -119.11 124.00 1.3676
|
|
IC C4 C1' *N9 C8 1.3676 124.00 -179.38 129.91 1.3810
|
|
IC C1' N9 C4 C5 1.4838 124.00 179.08 106.82 1.4093
|
|
IC C5 N9 *C4 N3 1.4093 106.82 179.50 127.73 1.3433
|
|
IC N9 C4 N3 C2 1.3676 127.73 178.90 115.83 1.3162
|
|
IC C4 N3 C2 N1 1.3433 115.83 0.09 122.27 1.3718
|
|
IC N1 N3 *C2 N2 1.3718 122.27 178.96 119.91 1.3224
|
|
IC N3 C2 N2 H21 1.3162 119.91 178.73 124.31 0.9856
|
|
IC H21 C2 *N2 H22 0.9856 124.31 176.83 113.48 1.0002
|
|
IC N3 C2 N1 C6 1.3162 122.27 1.33 125.43 1.3886
|
|
IC C6 C2 *N1 H1 1.3886 125.43 -179.97 118.18 0.9953
|
|
IC C5 N1 *C6 O6 1.4305 112.30 -179.64 116.50 1.2293
|
|
IC C6 C4 *C5 N7 1.4305 118.69 179.86 109.69 1.3914
|
|
IC N7 N9 *C8 H8 1.3436 113.16 -179.81 121.49 1.0971
|
|
IC C3' C1' *C2' O2' 1.5316 103.00 115.32 111.01 1.4301
|
|
IC C3' C1' *C2' H2'' 1.5316 103.00 -122.09 113.26 1.0978
|
|
IC C1' C2' O2' H2' 1.5527 111.01 -142.13 109.49 0.9696
|
|
IC C2' C4' *C3' O3' 1.5316 101.97 120.72 112.01 1.4338
|
|
IC C2' C4' *C3' H3' 1.5316 101.97 -119.25 111.24 1.1031
|
|
IC C4' C3' O3' H3T 1.5378 112.01 78.13 102.20 0.9899
|
|
IC O4' C4' C5' O5' 1.4446 111.04 157.27 112.65 1.4336
|
|
IC O5' C4' *C5' H5' 1.4336 112.65 127.06 110.67 1.1110
|
|
IC O5' C4' *C5' H5'' 1.4336 112.65 -117.61 107.19 1.1103
|
|
IC C4' C5' O5' PA 1.5360 112.65 79.47 121.40 1.6316
|
|
IC C5' O5' PA O3A 1.4336 121.40 -97.48 100.79 1.6182
|
|
IC O3A O5' *PA O1A 1.6182 100.79 -120.06 103.23 1.5080
|
|
IC O1A O5' *PA O2A 1.5080 103.23 -124.58 103.44 1.5189
|
|
IC O5' PA O3A PB 1.6316 100.79 -144.52 131.85 1.6318
|
|
IC PA O3A PB O3B 1.6182 131.85 -152.11 98.23 1.6241
|
|
IC O3B O3A *PB O1B 1.6241 98.23 -115.64 105.57 1.5099
|
|
IC O1B O3A *PB O2B 1.5099 105.57 -127.10 106.73 1.5078
|
|
IC O3A PB O3B PG 1.6318 98.23 175.38 132.34 1.6625
|
|
IC PB O3B PG S2G 1.6241 132.34 109.42 104.64 1.9911
|
|
IC S2G O3B *PG S3G 1.9911 104.64 118.90 102.66 1.9917
|
|
IC S2G O3B *PG O1G 1.9911 104.64 -120.71 105.90 1.4704
|
|
|
|
RESI GTNS 0.00 ! C10H15N5O12P3S2, neutral form of guanine-triphosphate-gamma-di-sulphur; GTP is based on ATP;
|
|
!RING 5 C4 C5 N7 C8 N9 ! S-P bond is from di-thio phosphate sulphur in DMPA (nucleic acid patch)
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP !
|
|
ATOM C4' CG3C51 0.16 !
|
|
ATOM H4' HGA1 0.09 !
|
|
ATOM O4' OG3C51 -0.50 !
|
|
ATOM C1' CG3C51 0.16 !
|
|
ATOM H1' HGA1 0.09 !
|
|
GROUP !
|
|
ATOM N9 NG2R51 -0.02 !
|
|
ATOM C4 CG2RC0 0.26 !
|
|
ATOM N2 NG2S3 -0.68 !
|
|
ATOM H21 HGP4 0.32 !
|
|
ATOM H22 HGP4 0.35 !
|
|
ATOM N3 NG2R62 -0.74 !
|
|
ATOM C2 CG2R64 0.75
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM H1 HGP1 0.26
|
|
ATOM C6 CG2R63 0.54
|
|
ATOM O6 OG2D4 -0.51
|
|
ATOM C5 CG2RC0 0.00
|
|
ATOM N7 NG2R50 -0.60
|
|
ATOM C8 CG2R53 0.25
|
|
ATOM H8 HGR52 0.16
|
|
GROUP
|
|
ATOM C2' CG3C51 0.14
|
|
ATOM H2'' HGA1 0.09
|
|
ATOM O2' OG311 -0.65
|
|
ATOM H2' HGP1 0.42
|
|
GROUP
|
|
ATOM C3' CG3C51 0.14
|
|
ATOM H3' HGA1 0.09
|
|
ATOM O3' OG311 -0.65
|
|
ATOM H3T HGP1 0.42
|
|
GROUP
|
|
ATOM C5' CG321 -0.08
|
|
ATOM H5' HGA2 0.09
|
|
ATOM H5'' HGA2 0.09
|
|
ATOM O5' OG303 -0.68
|
|
ATOM PA PG0 1.40
|
|
ATOM O1A OG311 -0.62
|
|
ATOM H1A HGP1 0.42
|
|
ATOM O2A OG2P1 -0.62
|
|
ATOM O3A OG304 -0.68
|
|
ATOM PB PG0 1.50
|
|
ATOM O1B OG311 -0.62
|
|
ATOM H1B HGP1 0.42
|
|
ATOM O2B OG2P1 -0.62
|
|
ATOM O3B OG304 -0.53
|
|
ATOM PG PG0 1.55
|
|
ATOM O1G OG311 -0.62
|
|
ATOM H1G HGP1 0.42
|
|
ATOM S2G SG2P2 -0.41
|
|
ATOM S3G SG2P2 -0.41
|
|
|
|
BOND O5' C5' O5' PA PA O1A PA O2A PA O3A
|
|
BOND O3A PB PB O1B PB O2B PB O3B O3B PG
|
|
BOND PG O1G PG S2G PG S3G
|
|
BOND O1G H1G O1A H1A O1B H1B
|
|
BOND C5' C4' C4' O4' C4' C3' O4' C1'
|
|
BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3
|
|
BOND C2 N2 C2 N1 N2 H21
|
|
BOND N2 H22 N1 H1 N1 C6 C6 C5
|
|
BOND C5 N7 C2' C3' C3' O3' O3' H3T
|
|
BOND C2' O2' O2' H2'
|
|
BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5'
|
|
BOND C5' H5'' C8 H8
|
|
DOUBLE C2 N3 C4 C5 N7 C8 C6 O6
|
|
IMPR N2 H22 H21 C2
|
|
IMPR C2 N1 N3 N2
|
|
IMPR C6 C5 N1 O6
|
|
|
|
IC C4' O4' C1' N9 1.4307 106.53 -164.56 108.41 1.4679
|
|
IC O4' C1' N9 C4 1.4302 108.41 -135.42 126.85 1.3708
|
|
IC C1' N9 C4 N2 1.4679 126.85 -0.10 150.98 3.4956
|
|
IC O4' C5' *C4' C3' 1.4307 111.00 122.18 118.96 1.5530
|
|
IC O4' C5' *C4' H4' 1.4307 111.00 -114.34 107.22 1.1036
|
|
IC C5' C4' O4' C1' 1.5454 111.00 168.51 106.53 1.4302
|
|
IC C4' O4' C1' N9 1.4307 106.53 -164.56 108.41 1.4679
|
|
IC N9 O4' *C1' C2' 1.4679 108.41 121.12 103.28 1.5450
|
|
IC N9 O4' *C1' H1' 1.4679 108.41 -121.56 107.56 1.1023
|
|
IC O4' C1' N9 C4 1.4302 108.41 -135.42 126.85 1.3708
|
|
IC C4 C1' *N9 C8 1.3708 126.85 179.36 126.75 1.3752
|
|
IC C1' N9 C4 C5 1.4679 126.85 179.69 105.90 1.4105
|
|
IC C5 N9 *C4 N3 1.4105 105.90 -179.78 128.42 1.3460
|
|
IC N9 C4 N3 C2 1.3708 128.42 179.71 115.06 1.3339
|
|
IC C4 N3 C2 N1 1.3460 115.06 -0.22 122.07 1.3734
|
|
IC N1 N3 *C2 N2 1.3734 122.07 179.86 120.81 1.3238
|
|
IC N3 C2 N2 H21 1.3339 120.81 -179.12 123.57 0.9918
|
|
IC H21 C2 *N2 H22 0.9918 123.57 178.90 115.54 0.9954
|
|
IC N3 C2 N1 C6 1.3339 122.07 0.15 125.65 1.3819
|
|
IC C6 C2 *N1 H1 1.3819 125.65 -179.49 118.57 0.9980
|
|
IC C5 N1 *C6 O6 1.4200 112.58 179.89 117.14 1.2322
|
|
IC C6 C4 *C5 N7 1.4200 118.95 179.47 109.91 1.3886
|
|
IC N7 N9 *C8 H8 1.3268 113.42 178.87 121.40 1.0917
|
|
IC C3' C1' *C2' O2' 1.5552 103.77 122.46 112.24 1.4352
|
|
IC C3' C1' *C2' H2'' 1.5552 103.77 -117.03 109.60 1.1029
|
|
IC C1' C2' O2' H2' 1.5450 112.24 148.20 109.27 0.9618
|
|
IC C2' C4' *C3' O3' 1.5552 103.44 119.83 113.44 1.4352
|
|
IC C2' C4' *C3' H3' 1.5552 103.44 -118.77 109.48 1.1002
|
|
IC C4' C3' O3' H3T 1.5530 113.44 80.95 107.61 0.9741
|
|
IC O4' C4' C5' O5' 1.4307 111.00 149.13 111.73 1.4414
|
|
IC O5' C4' *C5' H5' 1.4414 111.73 128.28 110.77 1.1149
|
|
IC O5' C4' *C5' H5'' 1.4414 111.73 -117.20 106.57 1.1151
|
|
IC C4' C5' O5' PA 1.5454 111.73 91.76 123.07 1.5468
|
|
IC C5' O5' PA O3A 1.4414 123.07 -164.26 110.64 1.6164
|
|
IC O3A O5' *PA O1A 1.6164 110.64 -108.50 99.18 1.5497
|
|
IC O1A O5' *PA O2A 1.5497 99.18 -117.41 116.72 1.4681
|
|
IC O5' PA O1A H1A 1.5468 99.18 5.93 105.46 0.9702
|
|
IC O5' PA O3A PB 1.5468 110.64 -172.35 132.10 1.6102
|
|
IC PA O3A PB O3B 1.6164 132.10 162.80 103.89 1.6265
|
|
IC O3B O3A *PB O1B 1.6265 103.89 -114.25 107.18 1.5520
|
|
IC O1B O3A *PB O2B 1.5520 107.18 -122.71 114.08 1.4619
|
|
IC O3A PB O1B H1B 1.6102 107.18 -16.21 112.35 0.9669
|
|
IC O3A PB O3B PG 1.6102 103.89 129.67 130.51 1.6339
|
|
IC PB O3B PG S2G 1.6265 130.51 -63.88 108.32 1.9855
|
|
IC S2G O3B *PG S3G 1.9855 108.32 129.74 108.01 1.9865
|
|
IC S2G O3B *PG O1G 1.9855 108.32 -114.91 76.05 1.5620
|
|
IC O3B PG O1G H1G 1.6339 76.05 4.79 107.59 0.9693
|
|
|
|
RESI NC2 1.000 ! C2H8N1, dimethylammonium fylin/kenno
|
|
GROUP
|
|
ATOM N NG3P2 -0.508 ! HN3
|
|
ATOM C1 CG334 0.154 ! H23 |
|
|
ATOM C2 CG334 0.154 ! | |
|
|
ATOM HN3 HGP2 0.330 ! H22-C2------N------HN4 (+)
|
|
ATOM HN4 HGP2 0.330 ! | |
|
|
ATOM H11 HGA3 0.090 ! H21 |
|
|
ATOM H12 HGA3 0.090 ! H11-C1-H13
|
|
ATOM H13 HGA3 0.090 ! |
|
|
ATOM H21 HGA3 0.090 ! H12
|
|
ATOM H22 HGA3 0.090 !
|
|
ATOM H23 HGA3 0.090 !
|
|
|
|
BOND H11 C1
|
|
BOND H21 C2
|
|
BOND HN4 N
|
|
BOND N C1
|
|
BOND N C2
|
|
BOND N HN3
|
|
BOND C1 H13
|
|
BOND C1 H12
|
|
BOND C2 H22
|
|
BOND C2 H23
|
|
|
|
IC C2 C1 *N HN4 1.4900 115.20 -120.00 110.80 1.0060
|
|
IC HN4 C1 *N HN3 1.0060 110.80 -120.00 110.80 1.0060
|
|
IC HN4 N C1 H11 1.0060 110.80 180.00 102.30 1.1110
|
|
IC C1 N C2 H23 1.4900 115.20 0.00 102.30 1.1110
|
|
IC H11 N *C1 H13 1.1110 102.30 120.00 102.30 1.1110
|
|
IC H11 N *C1 H12 1.1110 102.30 -120.00 102.30 1.1110
|
|
IC HN4 N C2 H21 1.0060 110.80 180.00 102.30 1.1110
|
|
IC H21 N *C2 H22 1.1110 102.30 120.00 102.30 1.1110
|
|
IC H21 N *C2 H23 1.1110 102.30 120.00 102.30 1.1110
|
|
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NC3 1.000 ! C3H10N1, trimethylammonium fylin/kenno
|
|
GROUP
|
|
ATOM N NG3P1 -0.565 ! H32
|
|
ATOM C1 CG334 0.145 ! |
|
|
ATOM C2 CG334 0.145 ! H31-C3-H33
|
|
ATOM C3 CG334 0.145 ! H23 |
|
|
ATOM HN4 HGP2 0.320 ! | |
|
|
ATOM H11 HGA3 0.090 ! H22-C2------N------HN4 (+)
|
|
ATOM H12 HGA3 0.090 ! | |
|
|
ATOM H13 HGA3 0.090 ! H21 |
|
|
ATOM H21 HGA3 0.090 ! H11-C1-H13
|
|
ATOM H22 HGA3 0.090 ! |
|
|
ATOM H23 HGA3 0.090 ! H12
|
|
ATOM H31 HGA3 0.090 !
|
|
ATOM H32 HGA3 0.090 !
|
|
ATOM H33 HGA3 0.090 !
|
|
|
|
BOND H12 C1
|
|
BOND H23 C2
|
|
BOND H32 C3
|
|
BOND C1 H11
|
|
BOND C1 H13
|
|
BOND C1 N
|
|
BOND C2 H21
|
|
BOND C2 H22
|
|
BOND C2 N
|
|
BOND C3 H31
|
|
BOND C3 H33
|
|
BOND C3 N
|
|
BOND N HN4
|
|
|
|
IC C2 C1 *N C3 1.4800 109.50 120.00 109.50 1.4800
|
|
IC C2 C1 *N HN4 1.4800 109.50 -120.00 110.80 1.0400
|
|
IC C2 N C1 H12 1.4800 109.50 180.00 102.30 1.1110
|
|
IC H12 N *C1 H11 1.1110 102.30 120.00 102.30 1.1110
|
|
IC H12 N *C1 H13 1.1110 102.30 -120.00 102.30 1.1110
|
|
IC C1 N C2 H23 1.4800 109.50 180.00 102.30 1.1110
|
|
IC H23 N *C2 H21 1.1110 102.30 120.00 102.30 1.1110
|
|
IC H23 N *C2 H22 1.1110 102.30 -120.00 102.30 1.1110
|
|
IC C1 N C3 H32 1.4800 109.50 180.00 102.30 1.1110
|
|
IC H32 N *C3 H31 1.1110 102.30 120.00 102.30 1.1110
|
|
IC H32 N *C3 H33 1.1110 102.30 -120.00 102.30 1.1110
|
|
|
|
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI NH4 1.00 ! H4N1, ammonium fylin/kenno
|
|
GROUP
|
|
ATOM HZ1 HGP2 0.33 ! (+) |
|
|
ATOM NZ NG3P3 -0.32 ! HZ1
|
|
ATOM HZ2 HGP2 0.33 ! HZ4--NZ--HZ2
|
|
ATOM HZ3 HGP2 0.33 ! |
|
|
ATOM HZ4 HGP2 0.33 ! HZ3
|
|
BOND NZ HZ1 NZ HZ2 NZ HZ3 NZ HZ4
|
|
|
|
IC HZ2 HZ1 *NZ HZ3 1.0400 109.50 120.00 109.50 1.0400
|
|
IC HZ1 HZ2 *NZ HZ4 1.0400 109.50 120.00 109.50 1.0400
|
|
IC HZ2 HZ1 *NZ HZ4 1.0400 109.50 -120.00 109.50 1.0400
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI TEAZ 0.000 ! C1H2N4, 1H-tetrazole pchat
|
|
GROUP
|
|
ATOM C1 CG2R53 0.235 ! H5
|
|
ATOM H1 HGR52 0.153 ! /
|
|
ATOM N2 NG2R50 -0.400 ! N4_____N5
|
|
ATOM N3 NG2R50 -0.116 ! || \
|
|
ATOM N4 NG2R50 -0.300 ! || C1--H1
|
|
ATOM N5 NG2R51 0.157 ! || //
|
|
ATOM H5 HGP1 0.271 ! N3_____N2
|
|
|
|
BOND C1 N5
|
|
BOND C1 H1
|
|
BOND C1 N2
|
|
BOND N2 N3
|
|
BOND N3 N4
|
|
BOND N4 N5
|
|
BOND N5 H5
|
|
IC N2 N5 *C1 H1 1.3200 113.00 180.00 122.20 1.0900
|
|
IC N5 C1 N2 N3 1.3740 113.00 180.00 105.90 1.2900
|
|
IC C1 N2 N3 N4 1.3200 105.90 180.00 108.20 1.3224
|
|
IC N2 N3 N4 N5 1.3632 110.96 180.00 105.33 1.3481
|
|
IC N3 N4 N5 C1 1.3224 105.33 180.00 109.51 1.2900
|
|
IC N4 N5 C1 H1 1.3481 109.52 180.00 124.97 1.0795
|
|
IC N4 N5 C1 N2 1.3480 109.52 0.00 109.51 1.3200
|
|
IC H5 N5 C1 H1 1.3480 108.22 180.00 105.98 1.0795
|
|
IC N4 C1 *N5 H5 1.3550 114.00 180.00 127.00 1.0100
|
|
|
|
RESI MTEA 0.000 ! C2H4N4, 5-Methyl-1H-tetrazole pchat
|
|
GROUP
|
|
ATOM C1 CG2R53 0.235 ! H6
|
|
ATOM N2 NG2R50 -0.400 ! /
|
|
ATOM N3 NG2R50 -0.116 ! N4_____N5 H8
|
|
ATOM N4 NG2R50 -0.300 ! || \ |
|
|
ATOM N5 NG2R51 0.157 ! || C1--C7--H10
|
|
ATOM H6 HGP1 0.271 ! || // |
|
|
ATOM C7 CG331 -0.117 ! N3_____N2 H9
|
|
ATOM H8 HGA3 0.090 !
|
|
ATOM H9 HGA3 0.090 !
|
|
ATOM H10 HGA3 0.090 !
|
|
|
|
BOND C1 N5
|
|
BOND C1 N2
|
|
BOND C1 C7
|
|
BOND N2 N3
|
|
BOND N3 N4
|
|
BOND N4 N5
|
|
BOND N5 H6
|
|
BOND C7 H8
|
|
BOND C7 H9
|
|
BOND C7 H10
|
|
|
|
IC N2 N5 *C1 C7 1.3200 113.00 180.00 120.00 1.5000
|
|
IC N5 C1 N2 N3 1.3740 113.00 180.00 105.90 1.2900
|
|
IC N2 N3 N4 N5 1.3632 110.96 180.00 105.33 1.3481
|
|
IC N3 N4 N5 C1 1.3231 105.14 180.00 110.18 1.2900
|
|
IC N5 C1 N2 N3 1.3524 107.13 180.00 106.76 1.3609
|
|
IC N4 N5 C1 C7 1.3479 110.18 180.00 125.97 1.5000
|
|
IC C1 N2 N3 N4 1.3200 105.90 180.00 108.20 1.2900
|
|
IC N4 C1 *N5 H6 1.3550 114.00 180.00 127.00 1.0100
|
|
IC N5 C1 C7 H8 1.3740 120.00 180.00 109.50 1.1110
|
|
IC H8 C1 *C7 H9 1.1110 109.50 120.00 109.50 1.1110
|
|
IC H8 C1 *C7 H10 1.1110 109.50 -120.00 109.50 1.1110
|
|
|
|
RESI ETEA 0.000 ! C3H6N4, 5-Ethyl-1H-tetrazole pchat
|
|
GROUP
|
|
ATOM C1 CG2R53 0.235 !
|
|
ATOM N2 NG2R50 -0.400 !
|
|
ATOM N3 NG2R50 -0.116 !
|
|
ATOM N4 NG2R50 -0.300 ! H6
|
|
ATOM N5 NG2R51 0.157 ! /
|
|
ATOM H6 HGP1 0.271 ! N4_____N5 H8 H11
|
|
ATOM C7 CG321 -0.030 ! || \ | |
|
|
ATOM H8 HGA2 0.090 ! || C1--C7--C10--H13
|
|
ATOM H9 HGA2 0.090 ! || // | |
|
|
ATOM C10 CG331 -0.267 ! N3_____N2 H9 H12
|
|
ATOM H11 HGA3 0.090 !
|
|
ATOM H12 HGA3 0.090 !
|
|
ATOM H13 HGA3 0.090 !
|
|
|
|
BOND C1 N5
|
|
BOND C1 N2
|
|
BOND C1 C7
|
|
BOND N2 N3
|
|
BOND N3 N4
|
|
BOND N4 N5
|
|
BOND N5 H6
|
|
BOND C7 H8
|
|
BOND C7 H9
|
|
BOND C7 C10
|
|
BOND C10 H11
|
|
BOND C10 H12
|
|
BOND C10 H13
|
|
|
|
IC N5 C7 *C1 N2 1.3740 120.00 180.00 123.00 1.3200
|
|
IC C7 C1 N2 N3 1.5000 123.00 180.00 105.90 1.2900
|
|
IC C1 N2 N3 N4 1.3200 105.90 180.00 108.20 1.2900
|
|
IC N4 C1 *N5 H6 1.3550 114.00 180.00 127.00 1.0100
|
|
IC N5 C1 C7 C10 1.3740 120.00 180.00 111.00 1.5280
|
|
IC C10 C1 *C7 H8 1.5280 111.00 120.00 109.50 1.1110
|
|
IC H8 C1 *C7 H9 1.1110 109.50 -120.00 109.50 1.1110
|
|
IC C1 C7 C10 H11 1.5000 111.00 180.00 110.10 1.1110
|
|
IC H11 C7 *C10 H12 1.1110 110.10 120.00 110.10 1.1110
|
|
IC H11 C7 *C10 H13 1.1110 110.10 -120.00 110.10 1.1110
|
|
|
|
RESI 2OXT 0.00 ! C3H4O2, 2-Oxetanone ozyo
|
|
!RING planar 4 O1 C1 C2 C3
|
|
GROUP
|
|
ATOM O1 OG3C51 -0.27 ! O2
|
|
ATOM C1 CG3C41 0.07 ! //
|
|
ATOM H11 HGA2 0.09 ! O1--C2
|
|
ATOM H12 HGA2 0.09 ! | |
|
|
ATOM C3 CG3C41 0.10 ! H11-C1--C3-H31
|
|
ATOM H31 HGA2 0.09 ! | |
|
|
ATOM H32 HGA2 0.09 ! H12 H32
|
|
ATOM C2 CG2O4 0.07
|
|
ATOM O2 OG2D1 -0.33
|
|
|
|
BOND O1 C1 C1 C3 C3 C2 C2 O1
|
|
DOUBLE C2 O2
|
|
BOND C1 H11 C1 H12
|
|
BOND C3 H31 C3 H32
|
|
!IMPR C2 C3 O1 O2
|
|
IMPR C2 C3 O2 O1
|
|
|
|
IC C2 O1 C1 C3 1.3340 90.00 0.00 90.00 1.5400
|
|
IC C3 O1 *C1 H11 1.5400 90.00 120.00 112.00 1.0930
|
|
IC C3 O1 *C1 H12 1.5400 90.00 -120.00 112.00 1.0930
|
|
IC C2 C1 *C3 H31 1.5600 90.00 120.00 110.50 1.0930
|
|
IC C2 C1 *C3 H32 1.5600 90.00 -120.00 110.50 1.0930
|
|
IC C3 O1 *C2 O2 1.5600 90.00 180.00 127.00 1.2200
|
|
IC C3 C2 O1 C1 1.5600 90.00 180.00 90.00 1.4223
|
|
IC O1 C3 *C2 O2 1.3340 90.00 0.00 134.00 1.2200
|
|
|
|
RESI 3OXT 0.00 ! C3H4O2, 3-Oxetanone ozyo
|
|
!RING planar 4 O1 C1 C3 C2
|
|
GROUP
|
|
ATOM O1 OG3C51 -0.48 ! H22
|
|
ATOM C1 CG3C41 0.18 ! |
|
|
ATOM H11 HGA2 0.09 ! O1--C2--H21
|
|
ATOM H12 HGA2 0.09 ! | |
|
|
ATOM C2 CG3C41 0.18 ! H11--C1--C3
|
|
ATOM H21 HGA2 0.09 ! | \\
|
|
ATOM H22 HGA2 0.09 ! H12 O2
|
|
ATOM C3 CG2O4 0.10 !
|
|
ATOM O2 OG2D3 -0.34 !
|
|
|
|
BOND O1 C1
|
|
BOND O1 C2
|
|
BOND C1 H11
|
|
BOND C1 H12
|
|
BOND C1 C3
|
|
BOND C2 H21
|
|
BOND C2 H22
|
|
BOND C2 C3
|
|
BOND C3 O2
|
|
IMPR C3 C1 C2 O2
|
|
IMPR C3 C2 C1 O2
|
|
IC C2 C3 C1 O1 0.0000 90.00 0.00 90.00 0.0000
|
|
IC C1 O1 C2 C3 0.0000 90.00 180.00 90.00 0.0000
|
|
IC C2 C1 *C3 O2 0.0000 90.00 180.00 0.00 0.0000
|
|
IC C1 C3 *C2 H22 0.0000 90.00 120.00 0.00 0.0000
|
|
IC C1 C3 *C2 H21 0.0000 90.00 -120.00 0.00 0.0000
|
|
IC C3 O1 *C1 H11 0.0000 90.00 120.00 0.00 0.0000
|
|
IC C3 O1 *C1 H12 0.0000 90.00 -120.00 0.00 0.0000
|
|
IC C1 C2 *C3 O2 0.0000 90.00 0.00 134.00 0.0000
|
|
|
|
RESI BUTY 0.000 ! C4H6, 1-butyne pchat
|
|
GROUP
|
|
ATOM C1 CG1T2 -0.410 !
|
|
ATOM H1 HGPAM1 0.290 !
|
|
ATOM C2 CG1T1 -0.010 !
|
|
ATOM C3 CG321 -0.050 ! H41 H31
|
|
ATOM H31 HGA2 0.090 ! | | __
|
|
ATOM H32 HGA2 0.090 ! H42--C4--C3--C2==C1--H1
|
|
ATOM C4 CG331 -0.270 ! | |
|
|
ATOM H41 HGA3 0.090 ! H43 H32
|
|
ATOM H42 HGA3 0.090 !
|
|
ATOM H43 HGA3 0.090 !
|
|
|
|
BOND C1 H1 C1 C2 C2 C3 C3 C4
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42 C4 H43
|
|
|
|
IC C1 C2 C3 C4 1.2194 179.39 -180.00 118.17 1.5368
|
|
IC H1 C1 C2 C3 1.0705 179.62 149.15 179.39 1.4641
|
|
IC C2 C3 C4 H43 1.4641 118.17 -59.81 110.32 1.1113
|
|
IC C4 C2 *C3 H31 1.5368 118.17 -122.77 108.23 1.1131
|
|
IC H31 C2 *C3 H32 1.1131 108.23 -114.46 108.23 1.1131
|
|
IC H43 C3 *C4 H42 1.1113 110.32 119.62 110.32 1.1113
|
|
IC H43 C3 *C4 H41 1.1113 110.32 -120.19 110.66 1.1106
|
|
|
|
RESI PNTY 0.000 ! C5H8, 1-pentyne pchat
|
|
GROUP
|
|
ATOM C1 CG1T2 -0.410 !
|
|
ATOM H1 HGPAM1 0.290 !
|
|
ATOM C2 CG1T1 -0.010 !
|
|
ATOM C3 CG321 -0.050 ! H51 H41 H31
|
|
ATOM H31 HGA2 0.090 ! | | | __
|
|
ATOM H32 HGA2 0.090 ! H52-C5--C4--C3--C2==C1--H1
|
|
ATOM C4 CG321 -0.180 ! | | |
|
|
ATOM H41 HGA2 0.090 ! H53 H42 H32
|
|
ATOM H42 HGA2 0.090 !
|
|
ATOM C5 CG331 -0.270 !
|
|
ATOM H51 HGA3 0.090 !
|
|
ATOM H52 HGA3 0.090 !
|
|
ATOM H53 HGA3 0.090 !
|
|
|
|
BOND C1 H1 C1 C2 C2 C3 C3 C4 C4 C5
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
|
|
IC C1 C2 C3 C4 1.2195 179.04 -163.96 113.52 1.5417
|
|
IC H1 C1 C2 C3 1.0704 179.64 145.03 179.04 1.4653
|
|
IC C2 C3 C4 C5 1.4653 113.52 -63.03 114.25 1.5336
|
|
IC C4 C2 *C3 H31 1.5417 113.52 -121.48 109.60 1.1117
|
|
IC H31 C2 *C3 H32 1.1117 109.60 -117.22 109.30 1.1117
|
|
IC C5 C3 *C4 H41 1.5336 114.25 -121.49 108.38 1.1139
|
|
IC H41 C3 *C4 H42 1.1139 108.38 -116.33 108.73 1.1142
|
|
IC C3 C4 C5 H51 1.5417 114.25 60.85 110.46 1.1118
|
|
IC H51 C4 *C5 H52 1.1118 110.46 119.92 110.64 1.1111
|
|
IC H51 C4 *C5 H53 1.1118 110.46 -119.84 110.60 1.1111
|
|
|
|
RESI HXYN 0.000 ! C6H10, 1-hexyne pchat
|
|
GROUP
|
|
ATOM C1 CG1T2 -0.410 !
|
|
ATOM H1 HGPAM1 0.290 !
|
|
ATOM C2 CG1T1 -0.073 ! H61 H51 H41 H31
|
|
ATOM C3 CG321 0.025 ! | | | | __
|
|
ATOM H31 HGA2 0.090 ! H62--C6--C5--C4--C3--C2==C1--H1
|
|
ATOM H32 HGA2 0.090 ! | | | |
|
|
ATOM C4 CG321 -0.194 ! H63 H52 H42 H32
|
|
ATOM H41 HGA2 0.090 !
|
|
ATOM H42 HGA2 0.090 !
|
|
ATOM C5 CG321 -0.178 !
|
|
ATOM H51 HGA2 0.090 !
|
|
ATOM H52 HGA2 0.090 !
|
|
ATOM C6 CG331 -0.270 !
|
|
ATOM H61 HGA3 0.090 !
|
|
ATOM H62 HGA3 0.090 !
|
|
ATOM H63 HGA3 0.090 !
|
|
|
|
BOND C1 H1 C1 C2 C2 C3 C3 C4 C3 H31 C3 H32
|
|
BOND C4 C5 C5 C6 C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND C6 H61 C6 H62 C6 H63
|
|
|
|
IC C1 C2 C3 C4 1.2198 179.13 -168.52 113.51 1.5434
|
|
IC H1 C1 C2 C3 1.0709 179.57 -162.10 179.13 1.4658
|
|
IC C2 C3 C4 C5 1.4658 113.51 -61.08 114.84 1.5398
|
|
IC C4 C2 *C3 H31 1.5434 113.51 -122.60 109.75 1.1106
|
|
IC H31 C2 *C3 H32 1.1106 109.75 -116.67 109.13 1.1119
|
|
IC C5 C3 *C4 H41 1.5398 114.84 -121.62 108.53 1.1129
|
|
IC H41 C3 *C4 H42 1.1129 108.53 -116.61 108.50 1.1137
|
|
IC C3 C4 C5 H51 1.5434 114.84 61.90 108.79 1.1147
|
|
IC H51 C4 *C5 H52 1.1147 108.79 116.05 108.33 1.1145
|
|
IC H51 C4 *C5 C6 1.1147 108.79 -122.25 114.56 1.5320
|
|
IC C4 C5 C6 H61 1.5398 114.56 64.15 110.75 1.1110
|
|
IC H61 C5 *C6 H62 1.1110 110.75 119.55 110.38 1.1114
|
|
IC H61 C5 *C6 H63 1.1110 110.75 -120.49 110.60 1.1110
|
|
|
|
RESI HPTY 0.000 ! C7H12, 1-heptyne pchat
|
|
GROUP
|
|
ATOM C1 CG1T2 -0.410 !
|
|
ATOM H1 HGPAM1 0.290 !
|
|
ATOM C2 CG1T1 -0.073 !
|
|
ATOM C3 CG321 0.025 !
|
|
ATOM H31 HGA2 0.090 !
|
|
ATOM H32 HGA2 0.090 !
|
|
ATOM C4 CG321 -0.192 ! H71 H61 H51 H41 H31
|
|
ATOM H41 HGA2 0.090 ! | | | | | __
|
|
ATOM H42 HGA2 0.090 ! H73--C7--C6--C5--C4--C3--C2==C1--H1
|
|
ATOM C5 CG321 -0.182 ! | | | | |
|
|
ATOM H51 HGA2 0.090 ! H72 H61 H52 H42 H32
|
|
ATOM H52 HGA2 0.090 !
|
|
ATOM C6 CG321 -0.178 !
|
|
ATOM H61 HGA2 0.090 !
|
|
ATOM H62 HGA2 0.090 !
|
|
ATOM C7 CG331 -0.270 !
|
|
ATOM H71 HGA3 0.090 !
|
|
ATOM H72 HGA3 0.090 !
|
|
ATOM H73 HGA3 0.090 !
|
|
|
|
BOND C1 H1 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7
|
|
BOND C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52
|
|
BOND C6 H61 C6 H62 C7 H71 C7 H72 C7 H73
|
|
|
|
IC C1 C2 C3 C4 1.2198 179.16 -173.07 113.51 1.5432
|
|
IC H1 C1 C2 C3 1.0709 179.64 -144.15 179.16 1.4657
|
|
IC C2 C3 C4 C5 1.4657 113.51 -60.28 114.79 1.5419
|
|
IC C4 C2 *C3 H31 1.5432 113.51 -122.35 109.73 1.1108
|
|
IC H31 C2 *C3 H32 1.1108 109.73 -116.77 109.21 1.1118
|
|
IC C5 C3 *C4 H41 1.5419 114.79 -122.53 108.69 1.1120
|
|
IC H41 C3 *C4 H42 1.1120 108.69 -116.18 108.40 1.1138
|
|
IC C3 C4 C5 H51 1.5432 114.79 63.92 108.66 1.1143
|
|
IC H51 C4 *C5 H52 1.1143 108.66 116.32 108.48 1.1137
|
|
IC H51 C4 *C5 C6 1.1143 108.66 -121.86 115.18 1.5388
|
|
IC C4 C5 C6 H61 1.5419 115.18 64.59 109.08 1.1135
|
|
IC H61 C5 *C6 H62 1.1135 109.08 115.62 107.99 1.1148
|
|
IC H61 C5 *C6 C7 1.1135 109.08 -122.98 114.71 1.5324
|
|
IC C5 C6 C7 H71 1.5388 114.71 63.58 110.88 1.1104
|
|
IC H71 C6 *C7 H72 1.1104 110.88 119.92 110.45 1.1113
|
|
IC H71 C6 *C7 H73 1.1104 110.88 -120.23 110.40 1.1112
|
|
|
|
RESI OCTY 0.000 ! C8H14, 1-octyne pchat
|
|
GROUP
|
|
ATOM C1 CG1T2 -0.410 !
|
|
ATOM H1 HGPAM1 0.290 !
|
|
ATOM C2 CG1T1 -0.073 !
|
|
ATOM C3 CG321 0.025 !
|
|
ATOM H31 HGA2 0.090 !
|
|
ATOM H32 HGA2 0.090 ! H81 H71 H61 H51 H41 H31
|
|
ATOM C4 CG321 -0.192 ! | | | | | | __
|
|
ATOM H41 HGA2 0.090 ! H83--C8--C7--C6--C5--C4--C3--C2==C1--H1
|
|
ATOM H42 HGA2 0.090 ! | | | | | |
|
|
ATOM C5 CG321 -0.180 ! H82 H72 H62 H52 H42 H32
|
|
ATOM H51 HGA2 0.090 !
|
|
ATOM H52 HGA2 0.090 !
|
|
ATOM C6 CG321 -0.182 !
|
|
ATOM H61 HGA2 0.090 !
|
|
ATOM H62 HGA2 0.090 !
|
|
ATOM C7 CG321 -0.178 !
|
|
ATOM H71 HGA2 0.090 !
|
|
ATOM H72 HGA2 0.090 !
|
|
ATOM C8 CG331 -0.270 !
|
|
ATOM H81 HGA3 0.090 !
|
|
ATOM H82 HGA3 0.090 !
|
|
ATOM H83 HGA3 0.090 !
|
|
|
|
BOND C1 H1 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6
|
|
BOND C6 C7 C7 C8 C3 H31 C3 H32 C4 H41 C4 H42
|
|
BOND C5 H51 C5 H52 C6 H61 C6 H62 C7 H71
|
|
BOND C7 H72 C8 H81 C8 H82 C8 H83
|
|
|
|
IC C1 C2 C3 C4 1.2198 179.16 -174.63 113.51 1.5430
|
|
IC H1 C1 C2 C3 1.0709 179.62 -149.16 179.16 1.4657
|
|
IC C2 C3 C4 C5 1.4657 113.51 -60.38 114.80 1.5418
|
|
IC C4 C2 *C3 H31 1.5430 113.51 -122.35 109.72 1.1107
|
|
IC H31 C2 *C3 H32 1.1107 109.72 -116.77 109.22 1.1118
|
|
IC C5 C3 *C4 H41 1.5418 114.80 -122.30 108.67 1.1121
|
|
IC H41 C3 *C4 H42 1.1121 108.67 -116.29 108.47 1.1137
|
|
IC C3 C4 C5 H51 1.5430 114.80 63.77 108.50 1.1145
|
|
IC H51 C4 *C5 H52 1.1145 108.50 115.91 108.70 1.1128
|
|
IC H51 C4 *C5 C6 1.1145 108.50 -121.34 115.13 1.5408
|
|
IC C4 C5 C6 H61 1.5418 115.13 65.48 108.98 1.1130
|
|
IC H61 C5 *C6 H62 1.1130 108.98 115.89 108.12 1.1141
|
|
IC H61 C5 *C6 C7 1.1130 108.98 -122.77 115.27 1.5390
|
|
IC C5 C6 C7 H71 1.5408 115.27 64.06 109.22 1.1129
|
|
IC H71 C6 *C7 H72 1.1129 109.22 115.94 108.06 1.1148
|
|
IC H71 C6 *C7 C8 1.1129 109.22 -122.76 114.55 1.5324
|
|
IC C6 C7 C8 H81 1.5390 114.55 63.31 110.77 1.1107
|
|
IC H81 C7 *C8 H82 1.1107 110.77 119.96 110.53 1.1112
|
|
IC H81 C7 *C8 H83 1.1107 110.77 -120.08 110.40 1.1112
|
|
|
|
RESI BEYN 0.000 ! C4H4, But-1-ene-3-yne pchat
|
|
GROUP
|
|
ATOM C1 CG1T2 -0.410 !
|
|
ATOM H1 HGPAM1 0.290 !
|
|
ATOM C2 CG1T1 0.031 ! H41
|
|
ATOM C3 CG2D1 -0.066 ! \ __
|
|
ATOM H3 HGA4 0.150 ! C4==C3--C2==C1--H1
|
|
ATOM C4 CG2D2 -0.415 ! / |
|
|
ATOM H41 HGA5 0.210 ! H42 H3
|
|
ATOM H42 HGA5 0.210 !
|
|
|
|
BOND H1 C1 C1 C2 C2 C3 C3 C4
|
|
BOND C3 H3 C4 H41 C4 H42
|
|
|
|
IC C1 C2 C3 C4 1.2198 178.72 -180.00 126.28 1.3463
|
|
IC H1 C1 C2 C3 1.0699 179.72 129.28 178.72 1.4355
|
|
IC C2 C3 C4 H41 1.4355 126.28 180.00 121.21 1.1005
|
|
IC C4 C2 *C3 H3 1.3463 126.28 180.00 114.80 1.1014
|
|
IC H41 C3 *C4 H42 1.1005 121.21 -180.00 120.30 1.1014
|
|
|
|
RESI PRF 1.00 ! C7H10N5O1, (2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylazanium ; ashal
|
|
GROUP !
|
|
ATOM N1 NG2R61 -0.33 !
|
|
ATOM C2 CG2R64 0.75 !
|
|
ATOM N3 NG2R62 -0.73 ! H4 H5
|
|
ATOM C4 CG2RC0 0.06 ! \ /+
|
|
ATOM C5 CG2RC0 -0.02 ! O6 N11--H6
|
|
ATOM C6 CG2R63 0.38 ! || \
|
|
ATOM O6 OG2D4 -0.49 ! C6 H3--C10--H2
|
|
ATOM C7 CG2R51 0.06 ! / \ /
|
|
ATOM C10 CG324 0.27 ! H1-N1 C5--C7\\
|
|
ATOM N11 NG3P3 -0.49 ! | || C8-H7
|
|
ATOM C8 CG2R51 -0.08 ! C2 C4--N9/
|
|
ATOM N9 NG2R51 -0.30 ! / \\ / \
|
|
ATOM N2 NG2S3 -0.67 ! H9-N2 N3 H8
|
|
ATOM H1 HGP1 0.26 ! |
|
|
ATOM H2 HGA2 0.09 ! H10
|
|
ATOM H3 HGA2 0.09 !
|
|
ATOM H4 HGP2 0.31 !
|
|
ATOM H5 HGP2 0.31 !
|
|
ATOM H6 HGP2 0.31 !
|
|
ATOM H7 HGR52 0.20 !
|
|
ATOM H8 HGP1 0.36 !
|
|
ATOM H9 HGP4 0.33 !
|
|
ATOM H10 HGP4 0.33 !
|
|
|
|
BOND N1 H1
|
|
BOND N1 C6
|
|
BOND N1 C2
|
|
BOND C2 N2
|
|
BOND C2 N3
|
|
BOND N3 C4
|
|
BOND C4 C5
|
|
BOND C4 N9
|
|
BOND C5 C6
|
|
BOND C5 C7
|
|
BOND C6 O6
|
|
BOND C7 C10
|
|
BOND C7 C8
|
|
BOND C10 H3
|
|
BOND C10 N11
|
|
BOND C10 H2
|
|
BOND N11 H5
|
|
BOND N11 H6
|
|
BOND N11 H4
|
|
BOND C8 N9
|
|
BOND C8 H7
|
|
BOND N9 H8
|
|
BOND N2 H9
|
|
BOND N2 H10
|
|
IMPR C2 N1 N3 N2
|
|
IMPR C6 C5 N1 O6
|
|
IMPR N2 H10 H9 C2
|
|
|
|
IC C4 N9 C8 C7 1.3770 106.00 0.00 113.50 1.3040
|
|
IC C8 N9 C4 C5 1.3740 106.00 0.00 105.60 1.3770
|
|
IC N3 C4 N9 H8 1.3740 106.00 0.00 105.60 1.0100
|
|
IC N9 C5 *C4 N3 1.3770 105.60 180.00 128.40 1.3550
|
|
IC C5 C4 N3 C2 1.3770 128.40 0.00 111.80 1.3270
|
|
IC C4 N3 C2 N1 1.3550 111.80 0.00 124.00 1.3750
|
|
IC N1 N3 *C2 N2 1.3750 124.00 180.00 119.70 1.3410
|
|
IC N3 C2 N2 H9 1.3270 119.70 180.00 127.00 1.0100
|
|
IC H9 C2 *N2 H10 1.0100 127.00 -180.00 116.50 1.0100
|
|
IC N3 C2 N1 C6 1.3270 124.00 0.00 124.90 1.3930
|
|
IC C6 C2 *N1 H1 1.3930 124.90 180.00 117.40 1.0300
|
|
IC C6 C5 C7 C10 1.3930 124.90 -13.00 117.40 1.0300
|
|
IC C5 C7 C10 N11 1.3930 124.90 60.00 117.40 1.0300
|
|
IC C5 N1 *C6 O6 1.4150 111.70 180.00 120.00 1.2390
|
|
IC N9 C7 *C8 H7 1.3800 106.00 180.00 130.00 1.0830
|
|
IC C5 C7 C10 H2 1.4300 126.70 -60.00 109.50 1.1000
|
|
IC C5 C7 C10 H3 1.4300 126.70 180.00 109.50 1.1000
|
|
IC C7 C10 N11 H4 1.5000 102.30 -180.00 109.50 1.0400
|
|
IC C7 C10 N11 H5 1.5000 102.30 60.00 109.50 1.0400
|
|
IC C7 C10 N11 H6 1.5000 102.30 -60.00 109.50 1.0400
|
|
|
|
!
|
|
! modified rna bases
|
|
!
|
|
|
|
!!***uracils***
|
|
|
|
RESI B2SU 0.00 ! C5H6N2O1S1, 2-thiouracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.26
|
|
ATOM C2 CG2R63 0.31
|
|
ATOM S2 SG2D1 -0.22 ! O4
|
|
ATOM N3 NG2R61 -0.56 ! ||
|
|
ATOM H3 HGP1 0.40 ! C4 H3
|
|
ATOM C4 CG2R63 0.41 ! / \ /
|
|
ATOM O4 OG2D4 -0.43 ! H5-C5 N3
|
|
ATOM C5 CG2R62 -0.25 ! || |
|
|
ATOM H5 HGR62 0.20 ! H6-C6 C2
|
|
ATOM C6 CG2R62 0.20 ! \ / \\
|
|
ATOM H6 HGR62 0.20 ! N1 S2
|
|
GROUP ! \
|
|
ATOM CM CG331 -0.27 ! \
|
|
ATOM HM1 HGA3 0.09 ! \
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 H5 C6 H6
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 S2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
ACCE O4 C4
|
|
ACCE S2 C2
|
|
IC C6 C2 *N1 CM 1.3715 121.09 -179.97 118.42 1.4745
|
|
IC C6 N1 C2 N3 1.3715 121.09 -0.04 113.56 1.3854
|
|
IC N3 N1 *C2 S2 1.3854 113.56 -179.98 126.36 1.6538
|
|
IC N1 C2 N3 C4 1.4182 113.56 0.04 127.86 1.3727
|
|
IC C4 C2 *N3 H3 1.3727 127.86 -180.00 117.69 1.0026
|
|
IC C2 N3 C4 O4 1.3854 127.86 179.99 118.80 1.2256
|
|
IC O4 N3 *C4 C5 1.2256 118.80 179.94 115.74 1.4190
|
|
IC C6 C4 *C5 H5 1.3718 119.08 179.92 119.11 1.0852
|
|
IC C5 N1 *C6 H6 1.3718 122.67 179.95 116.10 1.0912
|
|
IC C6 N1 CM HM1 1.3715 120.48 -120.20 111.15 1.1150
|
|
IC HM1 N1 *CM HM2 1.1150 111.15 120.23 112.77 1.1125
|
|
IC HM1 N1 *CM HM3 1.1150 111.15 -119.56 111.15 1.1154
|
|
|
|
RESI B4SU 0.00 ! C5H6N2O1S1, 4-thiouracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.20
|
|
ATOM C2 CG2R63 0.44
|
|
ATOM O2 OG2D4 -0.39 ! S4
|
|
ATOM N3 NG2R61 -0.64 ! ||
|
|
ATOM H3 HGP1 0.42 ! C4 H3
|
|
ATOM C4 CG2R63 0.33 ! / \ /
|
|
ATOM S4 SG2D1 -0.25 ! H5-C5 N3
|
|
ATOM C5 CG2R62 -0.20 ! || |
|
|
ATOM H5 HGR62 0.13 ! H6-C6 C2
|
|
ATOM C6 CG2R62 0.15 ! \ / \\
|
|
ATOM H6 HGR62 0.21 ! N1 O2
|
|
GROUP ! \
|
|
ATOM CM CG331 -0.27 ! \
|
|
ATOM HM1 HGA3 0.09 ! \
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 S4 C4 C5
|
|
BOND C5 C6 C5 H5 C6 H6
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 S4
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE S4 C4
|
|
IC C2 C6 *N1 CM 1.4193 107.70 -179.45 107.87 1.4850
|
|
IC C6 N1 C2 N3 1.3755 107.70 -59.67 111.98 1.3862
|
|
IC N3 N1 *C2 O2 1.3862 111.98 179.26 122.83 1.2268
|
|
IC N1 C2 N3 C4 1.4193 111.98 41.23 120.65 1.4004
|
|
IC C4 C2 *N3 H3 1.4004 120.65 179.39 116.01 1.0021
|
|
IC C2 N3 C4 S4 1.3862 120.65 168.63 121.48 1.6473
|
|
IC S4 N3 *C4 C5 1.6473 121.48 -179.22 114.43 1.4522
|
|
IC C6 C4 *C5 H5 1.3865 118.20 179.04 120.79 1.0875
|
|
IC C5 N1 *C6 H6 1.3865 118.66 179.61 114.47 1.0903
|
|
IC C6 N1 CM HM1 1.3755 107.87 54.64 115.11 1.1129
|
|
IC HM1 N1 *CM HM2 1.1129 115.11 120.73 110.33 1.1148
|
|
IC HM1 N1 *CM HM3 1.1129 115.11 -121.85 111.01 1.1149
|
|
|
|
RESI B52U 0.00 ! C6H8N2O1S1, 5-methyl-2-thiouracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.26
|
|
ATOM C2 CG2R63 0.29
|
|
ATOM S2 SG2D1 -0.22 ! H51 O4
|
|
ATOM N3 NG2R61 -0.56 ! | ||
|
|
ATOM H3 HGP1 0.40 ! H52-C5M C4 H3
|
|
ATOM C4 CG2R63 0.39 ! / \ / \ /
|
|
ATOM O4 OG2D4 -0.41 ! H53 C5 N3
|
|
ATOM C5 CG2R62 -0.13 ! || |
|
|
ATOM C6 CG2R62 0.18 ! H6-C6 C2
|
|
ATOM H6 HGR62 0.22 ! \ / \\
|
|
ATOM C5M CG331 -0.17 ! N1 S2
|
|
ATOM H51 HGA3 0.09 ! \
|
|
ATOM H52 HGA3 0.09 ! \
|
|
ATOM H53 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C5M C6 H6 C5M H51
|
|
BOND C5M H52 C5M H53
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 S2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
ACCE O4 C4
|
|
ACCE S2 C2
|
|
IC C2 C6 *N1 CM 1.4167 121.25 179.71 120.44 1.4743
|
|
IC C6 N1 C2 N3 1.3725 121.25 0.58 113.53 1.3846
|
|
IC N3 N1 *C2 S2 1.3846 113.53 179.65 126.45 1.6536
|
|
IC N1 C2 N3 C4 1.4167 113.53 0.78 127.95 1.3785
|
|
IC C4 C2 *N3 H3 1.3785 127.95 177.08 117.51 1.0036
|
|
IC C2 N3 C4 C5 1.3846 127.95 -3.82 115.84 1.4400
|
|
IC C5 N3 *C4 O4 1.4400 115.84 -179.69 118.16 1.2282
|
|
IC C5 N1 *C6 H6 1.3737 123.46 -179.24 116.10 1.0886
|
|
IC C6 C4 *C5 C5M 1.3737 117.76 171.34 118.86 1.4980
|
|
IC C4 C5 C5M H51 1.4400 118.86 156.01 111.71 1.1126
|
|
IC H51 C5 *C5M H52 1.1126 111.71 120.77 110.71 1.1130
|
|
IC H51 C5 *C5M H53 1.1126 111.71 -119.90 110.96 1.1142
|
|
IC C6 N1 CM HM1 1.3725 120.44 0.20 112.76 1.1136
|
|
IC HM1 N1 *CM HM2 1.1136 112.76 120.25 111.20 1.1145
|
|
IC HM1 N1 *CM HM3 1.1136 112.76 -120.16 111.16 1.1150
|
|
|
|
RESI BH2U 0.00 ! C5H8N2O2, Dihydrouracil, DHU, D, yxu
|
|
GROUP
|
|
ATOM N1 NG2S0 -0.19
|
|
ATOM C2 CG2O6 0.32 ! O4
|
|
ATOM O2 OG2D1 -0.42 ! ||
|
|
ATOM N3 NG2S1 -0.40 ! H51 C4 H3
|
|
ATOM H3 HGP1 0.32 ! \ / \ /
|
|
ATOM C4 CG2O1 0.55 ! H52-C5 N3
|
|
ATOM O4 OG2D1 -0.49 ! | |
|
|
ATOM C5 CG321 -0.14 ! H61-C6 C2
|
|
ATOM H51 HGA2 0.09 ! / \ / \\
|
|
ATOM H52 HGA2 0.09 ! H62 N1 O2
|
|
ATOM C6 CG321 0.09 ! \
|
|
ATOM H61 HGA2 0.09 ! \
|
|
ATOM H62 HGA2 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 H51 C5 H52 C6 H61 C6 H62
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
IC C2 C6 *N1 CM 1.3740 119.36 -162.57 118.38 1.4519
|
|
IC C6 N1 C2 N3 1.4546 119.36 14.59 115.04 1.3596
|
|
IC N3 N1 *C2 O2 1.3596 115.04 179.16 125.38 1.2238
|
|
IC N1 C2 N3 C4 1.3740 115.04 9.32 127.08 1.3235
|
|
IC C4 C2 *N3 H3 1.3235 127.08 179.70 116.41 0.9898
|
|
IC C2 N3 C4 O4 1.3596 127.08 -177.13 120.84 1.2226
|
|
IC O4 N3 *C4 C5 1.2226 120.84 179.99 118.30 1.4822
|
|
IC C6 C4 *C5 H51 1.5245 106.91 119.22 108.89 1.1121
|
|
IC C6 C4 *C5 H52 1.5245 106.91 -121.19 109.89 1.1102
|
|
IC C5 N1 *C6 H61 1.5245 109.99 123.40 109.42 1.1138
|
|
IC C5 N1 *C6 H62 1.5245 109.99 -119.30 109.10 1.1141
|
|
IC C6 N1 CM HM1 1.4546 118.38 65.07 107.60 1.1106
|
|
IC HM1 N1 *CM HM2 1.1106 107.60 120.51 109.87 1.1133
|
|
IC HM1 N1 *CM HM3 1.1106 107.60 -119.90 107.62 1.1101
|
|
|
|
RESI BMDU 0.00 ! C6H10N2O2, 5-methyldihydrouracil, DMU, yxu
|
|
GROUP
|
|
ATOM N1 NG2S0 -0.19
|
|
ATOM C2 CG2O6 0.32
|
|
ATOM O2 OG2D1 -0.42
|
|
ATOM N3 NG2S1 -0.40
|
|
ATOM H3 HGP1 0.32 ! H52 H53 O4
|
|
ATOM C4 CG2O1 0.55 ! \ | ||
|
|
ATOM O4 OG2D1 -0.49 ! H51-C5M C4 H3
|
|
ATOM C5 CG311 -0.05 ! \ / \ /
|
|
ATOM H5 HGA1 0.09 ! H5-C5 N3
|
|
ATOM C6 CG321 0.09 ! | |
|
|
ATOM H61 HGA2 0.09 ! H61-C6 C2
|
|
ATOM H62 HGA2 0.09 ! / \ / \\
|
|
GROUP ! H62 N1 O2
|
|
ATOM C5M CG331 -0.27 ! \
|
|
ATOM H51 HGA3 0.09 ! \
|
|
ATOM H52 HGA3 0.09 ! \
|
|
ATOM H53 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 H5 C5 C5M C6 H61
|
|
BOND C6 H62 C5M H51 C5M H52 C5M H53
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
IC C2 C6 *N1 CM 1.3753 119.40 -163.43 118.45 1.4520
|
|
IC C6 N1 C2 N3 1.4557 119.40 13.69 115.09 1.3598
|
|
IC N3 N1 *C2 O2 1.3598 115.09 179.32 125.28 1.2241
|
|
IC N1 C2 N3 C4 1.3753 115.09 7.83 127.35 1.3258
|
|
IC C4 C2 *N3 H3 1.3258 127.35 -177.37 116.20 0.9888
|
|
IC C2 N3 C4 C5 1.3598 127.35 6.03 118.57 1.4952
|
|
IC C5 N3 *C4 O4 1.4952 118.57 -179.53 120.36 1.2233
|
|
IC C6 C4 *C5 C5M 1.5354 105.49 123.19 111.05 1.5534
|
|
IC C6 C4 *C5 H5 1.5354 105.49 -117.32 108.03 1.1100
|
|
IC C5 N1 *C6 H61 1.5354 111.05 123.33 109.30 1.1121
|
|
IC C5 N1 *C6 H62 1.5354 111.05 -119.52 109.05 1.1129
|
|
IC C4 C5 C5M H51 1.4952 111.05 -179.97 110.29 1.1111
|
|
IC H51 C5 *C5M H52 1.1111 110.29 119.91 111.28 1.1115
|
|
IC H51 C5 *C5M H53 1.1111 110.29 -119.53 110.70 1.1120
|
|
IC C6 N1 CM HM1 1.4557 118.45 -55.08 107.51 1.1106
|
|
IC HM1 N1 *CM HM2 1.1106 107.51 119.82 107.58 1.1104
|
|
IC HM1 N1 *CM HM3 1.1106 107.51 -119.61 109.91 1.1128
|
|
|
|
RESI B5HU 0.00 ! C5H6N2O3, 5-hydroxyuracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.25 ! HO5 O4
|
|
ATOM C2 CG2R63 0.52 ! | ||
|
|
ATOM O2 OG2D4 -0.43 ! O5 C4 H3
|
|
ATOM N3 NG2R61 -0.48 ! \ / \ /
|
|
ATOM H3 HGP1 0.30 ! C5 N3
|
|
ATOM C4 CG2R63 0.55 ! || |
|
|
ATOM O4 OG2D4 -0.46 ! H6-C6 C2
|
|
ATOM C5 CG2R62 0.14 ! \ / \\
|
|
ATOM O5 OG311 -0.60 ! N1 O2
|
|
ATOM HO5 HGP1 0.39 ! \
|
|
ATOM C6 CG2R62 0.17 ! \
|
|
ATOM H6 HGR62 0.15 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 O5 O5 HO5 C6 H6
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
DONO HO5 O5
|
|
ACCE O5 C5
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
IC C2 C6 *N1 CM 1.4094 120.13 179.95 121.34 1.4733
|
|
IC C6 N1 C2 N3 1.3715 120.13 -0.05 116.45 1.3693
|
|
IC N3 N1 *C2 O2 1.3693 116.45 -179.93 122.91 1.2283
|
|
IC N1 C2 N3 C4 1.4094 116.45 0.05 126.27 1.3812
|
|
IC C4 C2 *N3 H3 1.3812 126.27 179.94 117.02 1.0035
|
|
IC C2 N3 C4 C5 1.3693 126.27 -0.04 116.08 1.4697
|
|
IC C5 N3 *C4 O4 1.4697 116.08 -179.97 117.13 1.2315
|
|
IC C6 C4 *C5 O5 1.3764 117.28 179.97 121.16 1.3729
|
|
IC C4 C5 O5 HO5 1.4697 121.16 -179.99 110.82 0.9607
|
|
IC C5 N1 *C6 H6 1.3764 123.80 -179.99 115.99 1.0891
|
|
IC C6 N1 CM HM1 1.3715 121.34 -0.02 112.96 1.1130
|
|
IC HM1 N1 *CM HM2 1.1130 112.96 120.64 110.99 1.1153
|
|
IC HM1 N1 *CM HM3 1.1130 112.96 -120.54 111.00 1.1161
|
|
|
|
RESI BMOU 0.00 ! C6H8N2O3, 5-methoxyuracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.29
|
|
ATOM C2 CG2R63 0.53 ! H81 H82 H83
|
|
ATOM O2 OG2D4 -0.44 ! \ | /
|
|
ATOM N3 NG2R61 -0.47 ! C8 O4
|
|
ATOM H3 HGP1 0.33 ! | ||
|
|
ATOM C4 CG2R63 0.46 ! O7 C4 H3
|
|
ATOM O4 OG2D4 -0.46 ! \ / \ /
|
|
ATOM C5 CG2R62 0.19 ! C5 N3
|
|
ATOM C6 CG2R62 0.17 ! || |
|
|
ATOM H6 HGR62 0.16 ! H6-C6 C2
|
|
ATOM O7 OG301 -0.43 ! \ / \\
|
|
ATOM C8 CG331 -0.02 ! N1 O2
|
|
ATOM H81 HGA3 0.09 ! \
|
|
ATOM H82 HGA3 0.09 ! \
|
|
ATOM H83 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 O7 C6 H6 O7 C8
|
|
BOND C8 H81 C8 H82 C8 H83
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O7
|
|
IC C2 C6 *N1 CM 1.4081 120.26 -179.99 121.30 1.4745
|
|
IC C6 N1 C2 N3 1.3735 120.26 -0.00 116.16 1.3668
|
|
IC N3 N1 *C2 O2 1.3668 116.16 -179.97 123.11 1.2275
|
|
IC N1 C2 N3 C4 1.4081 116.16 0.02 126.35 1.3811
|
|
IC C4 C2 *N3 H3 1.3811 126.35 179.98 116.72 1.0029
|
|
IC C2 N3 C4 C5 1.3668 126.35 -0.01 116.71 1.4614
|
|
IC C5 N3 *C4 O4 1.4614 116.71 -179.98 117.07 1.2305
|
|
IC C5 N1 *C6 H6 1.3845 123.87 -179.99 114.30 1.0865
|
|
IC C6 C4 *C5 O7 1.3845 116.65 -179.95 121.43 1.3819
|
|
IC C4 C5 O7 C8 1.4614 121.43 -179.99 116.02 1.4278
|
|
IC C5 O7 C8 H81 1.3819 116.02 179.97 108.24 1.1126
|
|
IC H81 O7 *C8 H82 1.1126 108.24 118.07 111.36 1.1125
|
|
IC H81 O7 *C8 H83 1.1126 108.24 -118.06 111.36 1.1130
|
|
IC C6 N1 CM HM1 1.3735 121.30 0.07 112.93 1.1140
|
|
IC HM1 N1 *CM HM2 1.1140 112.93 120.59 111.00 1.1155
|
|
IC HM1 N1 *CM HM3 1.1140 112.93 -120.59 110.97 1.1153
|
|
|
|
RESI B3MU 0.00 ! C6H8N2O2, 3-methyluracil, UR3, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.20
|
|
ATOM C2 CG2R63 0.52
|
|
ATOM O2 OG2D4 -0.44 ! O4 H31
|
|
ATOM N3 NG2R61 -0.32 ! || /
|
|
ATOM C4 CG2R63 0.50 ! C4 C3U-H32
|
|
ATOM O4 OG2D4 -0.48 ! / \ / \
|
|
ATOM C5 CG2R62 -0.22 ! H5-C5 N3 H33
|
|
ATOM H5 HGR62 0.09 ! || |
|
|
ATOM C6 CG2R62 0.31 ! H6-C6 C2
|
|
ATOM H6 HGR62 0.11 ! \ / \\
|
|
ATOM C3U CG331 -0.14 ! N1 O2
|
|
ATOM H31 HGA3 0.09 ! \
|
|
ATOM H32 HGA3 0.09 ! \
|
|
ATOM H33 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 C3U C4 O4 C4 C5
|
|
BOND C5 C6 C5 H5 C6 H6 C3U H31
|
|
BOND C3U H32 C3U H33
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
IC C6 C2 *N1 CM 1.3620 119.86 178.92 118.50 1.4763
|
|
IC C6 N1 C2 N3 1.3620 119.86 1.43 117.06 1.3999
|
|
IC N3 N1 *C2 O2 1.3999 117.06 -179.75 121.38 1.2332
|
|
IC N1 C2 N3 C4 1.4089 117.06 -3.27 123.55 1.4034
|
|
IC C4 C2 *N3 C3U 1.4034 123.55 -175.78 118.23 1.4798
|
|
IC C2 N3 C4 O4 1.3999 123.55 -176.25 120.07 1.2302
|
|
IC O4 N3 *C4 C5 1.2302 120.07 179.92 116.55 1.4258
|
|
IC C6 C4 *C5 H5 1.3654 119.41 -178.35 120.19 1.0879
|
|
IC C5 N1 *C6 H6 1.3654 123.47 179.86 116.13 1.0909
|
|
IC C2 N3 C3U H31 1.3999 118.23 -148.89 112.14 1.1141
|
|
IC H31 N3 *C3U H32 1.1141 112.14 119.69 112.52 1.1143
|
|
IC H31 N3 *C3U H33 1.1141 112.14 -120.01 110.87 1.1131
|
|
IC C6 N1 CM HM1 1.3620 121.62 119.23 110.97 1.1151
|
|
IC HM1 N1 *CM HM2 1.1151 110.97 118.87 110.96 1.1160
|
|
IC HM1 N1 *CM HM3 1.1151 110.97 -120.63 112.82 1.1133
|
|
|
|
RESI BCYU 0.00 ! C7H7N3O2, 5-cyanomethyl-uracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41
|
|
ATOM N3 NG2R61 -0.46
|
|
ATOM H3 HGP1 0.36 ! H71 O4
|
|
ATOM C4 CG2R63 0.50 ! _ | ||
|
|
ATOM O4 OG2D4 -0.45 ! N9= C8--C7\ C4 H3
|
|
ATOM C5 CG2R62 -0.05 ! | \ / \ /
|
|
ATOM C6 CG2R62 0.17 ! H73 C5 N3
|
|
ATOM H6 HGR62 0.17 ! || |
|
|
GROUP ! H6-C6 C2
|
|
ATOM C7 CG321 -0.08 ! \ / \\
|
|
ATOM H71 HGA2 0.09 ! N1 O2
|
|
ATOM H72 HGA2 0.09 ! \
|
|
ATOM C8 CG1N1 0.36 ! \
|
|
ATOM N9 NG1T1 -0.46 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 C8
|
|
BOND C7 H71 C7 H72 C8 N9
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE N9 C8
|
|
IC C2 C6 *N1 CM 1.4083 120.19 179.96 121.32 1.4736
|
|
IC C6 N1 C2 N3 1.3698 120.19 -0.03 116.26 1.3659
|
|
IC N3 N1 *C2 O2 1.3659 116.26 -179.97 123.11 1.2288
|
|
IC N1 C2 N3 C4 1.4083 116.26 0.04 126.15 1.3741
|
|
IC C4 C2 *N3 H3 1.3741 126.15 179.96 116.64 1.0012
|
|
IC C2 N3 C4 C5 1.3659 126.15 -0.03 116.65 1.4461
|
|
IC C5 N3 *C4 O4 1.4461 116.65 179.98 118.16 1.2283
|
|
IC C5 N1 *C6 H6 1.3817 123.18 -179.94 115.89 1.0928
|
|
IC C6 C4 *C5 C7 1.3817 117.57 179.96 117.55 1.5067
|
|
IC C4 C5 C7 C8 1.4461 117.55 179.90 116.25 1.4702
|
|
IC C8 C5 *C7 H71 1.4702 116.25 121.60 107.96 1.1118
|
|
IC C8 C5 *C7 H72 1.4702 116.25 -121.61 107.95 1.1116
|
|
IC C5 C7 C8 N9 1.5067 116.25 -0.30 175.85 1.1783
|
|
IC C6 N1 CM HM1 1.3698 121.32 -0.03 112.82 1.1139
|
|
IC HM1 N1 *CM HM2 1.1139 112.82 120.49 111.08 1.1150
|
|
IC HM1 N1 *CM HM3 1.1139 112.82 -120.48 111.11 1.1156
|
|
|
|
RESI BPSU 0.00 ! C5H6N2O2, Pseudouracil, yxu
|
|
GROUP
|
|
ATOM C5 CG2R62 -0.17
|
|
ATOM C4 CG2R63 0.53
|
|
ATOM O4 OG2D4 -0.46 ! O2
|
|
ATOM N3 NG2R61 -0.51 ! ||
|
|
ATOM H3 HGP1 0.37 ! C2
|
|
ATOM C2 CG2R63 0.45 ! / \
|
|
ATOM O2 OG2D4 -0.46 ! H1-N1 N3-H3
|
|
ATOM N1 NG2R61 -0.36 ! | |
|
|
ATOM H1 HGP1 0.33 ! H6-C6 C4
|
|
ATOM C6 CG2R62 0.10 ! \\ / \\
|
|
ATOM H6 HGR62 0.18 ! C5 O4
|
|
GROUP ! \
|
|
ATOM CM CG331 -0.27 ! \
|
|
ATOM HM1 HGA3 0.09 ! \
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND C5 C4 C5 C6 C4 O4 C4 N3
|
|
BOND N3 C2 N3 H3 C2 O2 C2 N1
|
|
BOND N1 C6 N1 H1 C6 H6
|
|
BOND CM C5
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
DONO H1 N1
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
IC C4 C6 *C5 CM 1.4537 117.94 -171.05 121.41 1.5007
|
|
IC C6 C5 C4 N3 1.3757 117.94 5.61 115.92 1.3767
|
|
IC N3 C5 *C4 O4 1.3767 115.92 179.61 126.11 1.2282
|
|
IC C5 C4 N3 C2 1.4537 115.92 -3.54 125.83 1.3628
|
|
IC C2 C4 *N3 H3 1.3628 125.83 -177.07 116.66 0.9992
|
|
IC C4 N3 C2 O2 1.3767 125.83 -179.15 121.69 1.2236
|
|
IC O2 N3 *C2 N1 1.2236 121.69 179.72 116.67 1.3788
|
|
IC C6 C2 *N1 H1 1.3706 121.29 -179.39 113.63 1.0050
|
|
IC N1 C5 *C6 H6 1.3706 122.11 -179.94 119.97 1.0924
|
|
IC C6 C5 CM HM1 1.3757 121.41 86.06 110.75 1.1128
|
|
IC HM1 C5 *CM HM2 1.1128 110.75 119.35 110.91 1.1138
|
|
IC HM1 C5 *CM HM3 1.1128 110.75 -120.77 111.70 1.1128
|
|
|
|
RESI B1MP 0.00 ! C6H8N2O2, 1-methylpseudouracil, yxu
|
|
GROUP
|
|
ATOM C5 CG2R62 -0.19
|
|
ATOM C4 CG2R63 0.48
|
|
ATOM O4 OG2D4 -0.46 ! H11 O2
|
|
ATOM N3 NG2R61 -0.49 ! \ ||
|
|
ATOM H3 HGP1 0.35 ! H12-C1 C2 H3
|
|
ATOM C2 CG2R63 0.52 ! / \ / \ /
|
|
ATOM O2 OG2D4 -0.47 ! H13 N1 N3
|
|
ATOM N1 NG2R61 -0.27 ! | |
|
|
ATOM C6 CG2R62 0.17 ! H6-C6 C4
|
|
ATOM H6 HGR62 0.16 ! \\ / \\
|
|
ATOM C1 CG331 -0.07 ! C5 O4
|
|
ATOM H11 HGA3 0.09 ! \
|
|
ATOM H12 HGA3 0.09 ! \
|
|
ATOM H13 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND C5 C4 C5 C6 C4 O4 C4 N3
|
|
BOND N3 C2 N3 H3 C2 O2 C2 N1
|
|
BOND N1 C6 N1 C1 C6 H6 C1 H11
|
|
BOND C1 H12 C1 H13
|
|
BOND CM C5
|
|
IMPR C4 C5 N3 O4 C2 N3 N1 O2
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
IC C4 C6 *C5 CM 1.4487 117.97 -171.17 121.54 1.5008
|
|
IC C6 C5 C4 N3 1.3758 117.97 5.57 116.02 1.3739
|
|
IC N3 C5 *C4 O4 1.3739 116.02 179.59 126.00 1.2284
|
|
IC C5 C4 N3 C2 1.4487 116.02 -4.18 126.12 1.3650
|
|
IC C2 C4 *N3 H3 1.3650 126.12 -176.32 116.77 1.0013
|
|
IC C4 N3 C2 N1 1.3739 126.12 1.17 116.63 1.4029
|
|
IC N1 N3 *C2 O2 1.4029 116.63 -179.55 120.77 1.2277
|
|
IC N1 C5 *C6 H6 1.3703 123.06 179.16 119.90 1.0902
|
|
IC C6 C2 *N1 C1 1.3703 119.97 -179.64 117.52 1.4721
|
|
IC C2 N1 C1 H11 1.4029 117.52 179.60 112.53 1.1131
|
|
IC H11 N1 *C1 H12 1.1131 112.53 120.50 111.03 1.1145
|
|
IC H11 N1 *C1 H13 1.1131 112.53 -120.51 110.98 1.1154
|
|
IC C6 C5 CM HM1 1.3758 121.54 -36.19 111.72 1.1129
|
|
IC HM1 C5 *CM HM2 1.1129 111.72 120.86 110.81 1.1129
|
|
IC HM1 C5 *CM HM3 1.1129 111.72 -119.83 110.91 1.1135
|
|
|
|
RESI B3MP 0.00 ! C6H8N2O2, 3-methylpseudouracil, yxu
|
|
GROUP
|
|
ATOM C5 CG2R62 -0.20
|
|
ATOM C4 CG2R63 0.63
|
|
ATOM O4 OG2D4 -0.47 ! O2 H31
|
|
ATOM N3 NG2R61 -0.40 ! || |
|
|
ATOM C2 CG2R63 0.53 ! C2 C3 -H32
|
|
ATOM O2 OG2D4 -0.47 ! / \ / \
|
|
ATOM N1 NG2R61 -0.32 ! H1-N1 N3 H33
|
|
ATOM H1 HGP1 0.31 ! | |
|
|
ATOM C6 CG2R62 0.03 ! H6-C6 C4
|
|
ATOM H6 HGR62 0.19 ! \\ / \\
|
|
ATOM C3 CG331 -0.10 ! C5 O4
|
|
ATOM H31 HGA3 0.09 ! \
|
|
ATOM H32 HGA3 0.09 ! \
|
|
ATOM H33 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND C5 C4 C5 C6 C4 O4 C4 N3
|
|
BOND N3 C2 N3 C3 C2 O2 C2 N1
|
|
BOND N1 C6 N1 H1 C6 H6 C3 H31
|
|
BOND C3 H32 C3 H33
|
|
BOND CM C5
|
|
IMPR C4 C5 N3 O4 C2 N3 N1 O2
|
|
DONO H1 N1
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
IC C4 C6 *C5 CM 1.4487 117.97 -171.17 121.54 1.5008
|
|
IC C6 C5 C4 N3 1.3758 117.97 5.57 116.02 1.3739
|
|
IC N3 C5 *C4 O4 1.3739 116.02 179.59 126.00 1.2284
|
|
IC C5 C4 N3 C2 1.4487 116.02 -4.18 126.12 1.3650
|
|
IC C2 C4 *N3 C3 1.3650 126.12 -176.32 116.77 1.4913
|
|
IC C4 N3 C2 N1 1.3739 126.12 1.17 116.63 1.4029
|
|
IC N1 N3 *C2 O2 1.4029 116.63 -179.55 120.77 1.2277
|
|
IC C6 C2 *N1 H1 1.3876 115.89 180.00 110.87 1.0071
|
|
IC N1 C5 *C6 H6 1.3876 120.75 -179.86 120.66 1.0940
|
|
IC C4 N3 C3 H31 1.4173 107.85 178.46 109.78 1.1168
|
|
IC H31 N3 *C3 H32 1.1168 109.78 115.65 109.98 1.1167
|
|
IC H31 N3 *C3 H33 1.1168 109.78 -122.11 118.22 1.1093
|
|
IC C6 C5 CM HM1 1.3880 119.56 163.48 110.88 1.1142
|
|
IC HM1 C5 *CM HM2 1.1142 110.88 119.19 110.77 1.1130
|
|
IC HM1 C5 *CM HM3 1.1142 110.88 -120.00 111.70 1.1127
|
|
|
|
RESI BSAU 1.00 ! C6H10N3O1S1, 5-aminomethyl-2-thiouracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.26
|
|
ATOM C2 CG2R63 0.29
|
|
ATOM S2 SG2D1 -0.22
|
|
ATOM N3 NG2R61 -0.56
|
|
ATOM H3 HGP1 0.40
|
|
ATOM C4 CG2R63 0.39
|
|
ATOM O4 OG2D4 -0.41 ! H81 H71 O4
|
|
ATOM C5 CG2R62 -0.03 ! (+) | | ||
|
|
ATOM C6 CG2R62 0.18 ! H82-N8 --C7 C4 H3
|
|
ATOM H6 HGR62 0.22 ! | / \ / \ /
|
|
GROUP ! H83 H72 C5 N3
|
|
ATOM C7 CG324 0.21 ! || |
|
|
ATOM H71 HGA2 0.05 ! H6-C6 C2
|
|
ATOM H72 HGA2 0.05 ! \ / \\
|
|
ATOM N8 NG3P3 -0.30 ! N1 S2
|
|
ATOM H81 HGP2 0.33 ! \
|
|
ATOM H82 HGP2 0.33 ! \
|
|
ATOM H83 HGP2 0.33 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 N8
|
|
BOND C7 H71 C7 H72 N8 H81 N8 H82
|
|
BOND N8 H83
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 S2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
DONO H81 N8
|
|
DONO H82 N8
|
|
DONO H83 N8
|
|
ACCE O4 C4
|
|
ACCE S2 C2
|
|
IC C2 C6 *N1 CM 1.4173 121.68 179.99 120.23 1.4740
|
|
IC C6 N1 C2 N3 1.3689 121.68 0.20 113.27 1.3840
|
|
IC N3 N1 *C2 S2 1.3840 113.27 179.95 126.61 1.6510
|
|
IC N1 C2 N3 C4 1.4173 113.27 0.09 127.91 1.3755
|
|
IC C4 C2 *N3 H3 1.3755 127.91 179.53 116.52 1.0073
|
|
IC C2 N3 C4 C5 1.3840 127.91 -0.59 116.46 1.4367
|
|
IC C5 N3 *C4 O4 1.4367 116.46 -179.89 118.60 1.2260
|
|
IC C5 N1 *C6 H6 1.3824 123.30 -179.67 113.69 1.0893
|
|
IC C6 C4 *C5 C7 1.3824 117.37 179.29 111.51 1.4938
|
|
IC C4 C5 C7 N8 1.4367 111.51 177.18 114.82 1.4899
|
|
IC N8 C5 *C7 H71 1.4899 114.82 120.93 108.57 1.1039
|
|
IC N8 C5 *C7 H72 1.4899 114.82 -120.28 108.53 1.1047
|
|
IC C5 C7 N8 H81 1.4938 114.82 -178.68 108.22 1.0431
|
|
IC H81 C7 *N8 H82 1.0431 108.22 118.15 110.77 1.0407
|
|
IC H81 C7 *N8 H83 1.0431 108.22 -118.44 111.02 1.0400
|
|
IC C6 N1 CM HM1 1.3689 120.23 -0.39 113.48 1.1123
|
|
IC HM1 N1 *CM HM2 1.1123 113.48 120.59 111.12 1.1164
|
|
IC HM1 N1 *CM HM3 1.1123 113.48 -120.53 111.12 1.1164
|
|
|
|
RESI B5AU 1.00 ! C7H12N3O2, 5-methylaminomethyluracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41
|
|
ATOM N3 NG2R61 -0.46
|
|
ATOM H3 HGP1 0.36
|
|
ATOM C4 CG2R63 0.50
|
|
ATOM O4 OG2D4 -0.45
|
|
ATOM C5 CG2R62 -0.05 ! HA3 HN1 HC2 O4
|
|
ATOM C6 CG2R62 0.17 ! | |(+) | ||
|
|
ATOM H6 HGR62 0.17 ! HA2-CA -N --C C4 H3
|
|
GROUP ! | | / \ / \ /
|
|
ATOM C CG324 0.20 ! HA1 HN2 HC1 C5 N3
|
|
ATOM HC1 HGA2 0.09 ! || |
|
|
ATOM HC2 HGA2 0.09 ! H6-C6 C2
|
|
ATOM N NG3P2 -0.52 ! \ / \\
|
|
ATOM HN1 HGP2 0.38 ! N1 O2
|
|
ATOM HN2 HGP2 0.38 ! \
|
|
ATOM CA CG334 0.11 ! \
|
|
ATOM HA1 HGA3 0.09 ! \
|
|
ATOM HA2 HGA3 0.09
|
|
ATOM HA3 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C C6 H6 C N
|
|
BOND C HC1 C HC2 N CA N HN2
|
|
BOND N HN1 CA HA1 CA HA2 CA HA3
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
DONO HN1 N
|
|
DONO HN2 N
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
IC C2 C6 *N1 CM 1.4088 120.45 180.00 121.27 1.4731
|
|
IC C6 N1 C2 N3 1.3645 120.45 0.00 116.11 1.3663
|
|
IC N3 N1 *C2 O2 1.3663 116.11 180.00 123.18 1.2264
|
|
IC N1 C2 N3 C4 1.4088 116.11 0.00 125.97 1.3727
|
|
IC C4 C2 *N3 H3 1.3727 125.97 180.00 116.16 1.0040
|
|
IC C2 N3 C4 C5 1.3663 125.97 0.00 116.93 1.4424
|
|
IC C5 N3 *C4 O4 1.4424 116.93 180.00 118.59 1.2259
|
|
IC C5 N1 *C6 H6 1.3837 123.08 180.00 114.33 1.0912
|
|
IC C6 C4 *C5 C 1.3837 117.45 180.00 111.19 1.4800
|
|
IC C4 C5 C N 1.4424 111.19 180.00 110.83 1.4922
|
|
IC N C5 *C HC1 1.4922 110.83 118.08 110.47 1.1070
|
|
IC N C5 *C HC2 1.4922 110.83 -118.08 110.47 1.1070
|
|
IC C5 C N CA 1.4800 110.83 180.00 113.93 1.5096
|
|
IC CA C *N HN2 1.5096 113.93 122.06 109.44 1.0123
|
|
IC CA C *N HN1 1.5096 113.93 -122.06 109.44 1.0123
|
|
IC C N CA HA1 1.4922 113.93 180.00 107.40 1.1114
|
|
IC HA1 N *CA HA2 1.1114 107.40 119.95 107.42 1.1104
|
|
IC HA1 N *CA HA3 1.1114 107.40 -119.95 107.42 1.1104
|
|
IC C6 N1 CM HM1 1.3645 121.27 0.00 113.52 1.1131
|
|
IC HM1 N1 *CM HM2 1.1131 113.52 120.78 111.06 1.1164
|
|
IC HM1 N1 *CM HM3 1.1131 113.52 -120.78 111.06 1.1164
|
|
|
|
RESI BU8U 1.00 ! C7H12N3O1S1, 5-methylaminomethyl-2-thiouracil, ESU, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.26
|
|
ATOM C2 CG2R63 0.29
|
|
ATOM S2 SG2D1 -0.22
|
|
ATOM N3 NG2R61 -0.56
|
|
ATOM H3 HGP1 0.40
|
|
ATOM C4 CG2R63 0.39
|
|
ATOM O4 OG2D4 -0.41
|
|
ATOM C5 CG2R62 -0.03 ! HA3 HN1 HC2 O4
|
|
ATOM C6 CG2R62 0.18 ! | |(+) | ||
|
|
ATOM H6 HGR62 0.22 ! HA2-CA -N --C C4 H3
|
|
GROUP ! | | / \ / \ /
|
|
ATOM C CG324 0.20 ! HA1 HN2 HC1 C5 N3
|
|
ATOM HC1 HGA2 0.09 ! || |
|
|
ATOM HC2 HGA2 0.09 ! H6-C6 C2
|
|
ATOM N NG3P2 -0.52 ! \ / \\
|
|
ATOM HN1 HGP2 0.38 ! N1 S2
|
|
ATOM HN2 HGP2 0.38 ! \
|
|
ATOM CA CG334 0.11 ! \
|
|
ATOM HA1 HGA3 0.09 ! \
|
|
ATOM HA2 HGA3 0.09
|
|
ATOM HA3 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C C6 H6 C N
|
|
BOND C HC1 C HC2 N CA N HN2
|
|
BOND N HN1 CA HA1 CA HA2 CA HA3
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 S2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
DONO HN1 N
|
|
DONO HN2 N
|
|
ACCE O4 C4
|
|
ACCE S2 C2
|
|
IC C2 C6 *N1 CM 1.4181 121.74 -178.37 118.85 1.4745
|
|
IC C6 N1 C2 N3 1.3565 121.74 3.29 113.31 1.3904
|
|
IC N3 N1 *C2 S2 1.3904 113.31 178.81 126.63 1.6499
|
|
IC N1 C2 N3 C4 1.4181 113.31 4.00 127.12 1.3734
|
|
IC C4 C2 *N3 H3 1.3734 127.12 174.49 116.22 1.0060
|
|
IC C2 N3 C4 C5 1.3904 127.12 -7.92 116.22 1.4286
|
|
IC C5 N3 *C4 O4 1.4286 116.22 175.46 119.23 1.2349
|
|
IC C5 N1 *C6 H6 1.3752 122.95 -175.60 115.15 1.0911
|
|
IC C6 C4 *C5 C 1.3752 118.11 170.44 116.94 1.4668
|
|
IC C4 C5 C N 1.4286 116.94 -68.03 104.70 1.4945
|
|
IC N C5 *C HC1 1.4945 104.70 116.56 113.18 1.1039
|
|
IC N C5 *C HC2 1.4945 104.70 -115.87 110.70 1.0994
|
|
IC C5 C N CA 1.4668 104.70 -175.38 114.02 1.4965
|
|
IC CA C *N HN2 1.4965 114.02 125.08 109.53 1.0089
|
|
IC CA C *N HN1 1.4965 114.02 -122.57 106.66 1.0182
|
|
IC C N CA HA1 1.4945 114.02 169.97 106.93 1.1116
|
|
IC HA1 N *CA HA2 1.1116 106.93 120.38 106.54 1.1118
|
|
IC HA1 N *CA HA3 1.1116 106.93 -119.92 106.49 1.1127
|
|
IC C6 N1 CM HM1 1.3565 118.85 -12.37 112.79 1.1162
|
|
IC HM1 N1 *CM HM2 1.1162 112.79 120.74 111.48 1.1138
|
|
IC HM1 N1 *CM HM3 1.1162 112.79 -118.84 110.97 1.1155
|
|
|
|
RESI BSEU 1.00 ! C7H12N3O1SE1, 5-methylaminomethyl-2-selenouracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.26
|
|
ATOM C2 CG2R63 0.25
|
|
ATOM SE2 SEGD1 -0.16
|
|
ATOM N3 NG2R61 -0.56
|
|
ATOM H3 HGP1 0.40
|
|
ATOM C4 CG2R63 0.39
|
|
ATOM O4 OG2D4 -0.41
|
|
ATOM C5 CG2R62 -0.05 ! HA3 HN1 HC2 O4
|
|
ATOM C6 CG2R62 0.18 ! | |(+) | ||
|
|
ATOM H6 HGR62 0.22 ! HA2-CA -N --C C4 H3
|
|
GROUP ! | | / \ / \ /
|
|
ATOM C CG324 0.20 ! HA1 HN2 HC1 C5 N3
|
|
ATOM HC1 HGA2 0.09 ! || |
|
|
ATOM HC2 HGA2 0.09 ! H6-C6 C2
|
|
ATOM N NG3P2 -0.52 ! \ / \\
|
|
ATOM HN1 HGP2 0.38 ! N1 SE2
|
|
ATOM HN2 HGP2 0.38 ! \
|
|
ATOM CA CG334 0.11 ! \
|
|
ATOM HA1 HGA3 0.09 ! \
|
|
ATOM HA2 HGA3 0.09
|
|
ATOM HA3 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 SE2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C C6 H6 C N
|
|
BOND C HC1 C HC2 N CA N HN2
|
|
BOND N HN1 CA HA1 CA HA2 CA HA3
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 SE2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
DONO HN1 N
|
|
DONO HN2 N
|
|
ACCE O4 C4
|
|
IC C6 C2 *N1 CM 1.3708 121.62 176.61 118.35 1.4758
|
|
IC C6 N1 C2 N3 1.3708 121.62 4.00 113.33 1.3871
|
|
IC N3 N1 *C2 SE2 1.3871 113.33 179.26 126.61 1.8506
|
|
IC N1 C2 N3 C4 1.4180 113.33 1.56 127.74 1.3746
|
|
IC C4 C2 *N3 H3 1.3746 127.74 176.56 116.54 1.0097
|
|
IC C2 N3 C4 C5 1.3871 127.74 -4.73 116.30 1.4394
|
|
IC C5 N3 *C4 O4 1.4394 116.30 175.87 118.96 1.2279
|
|
IC C5 N1 *C6 H6 1.3799 123.02 -175.89 114.65 1.0920
|
|
IC C6 C4 *C5 C 1.3799 117.66 175.37 116.17 1.4810
|
|
IC C4 C5 C N 1.4394 116.17 -63.01 105.66 1.5102
|
|
IC N C5 *C HC1 1.5102 105.66 116.77 111.73 1.1061
|
|
IC N C5 *C HC2 1.5102 105.66 -116.88 112.01 1.1028
|
|
IC C5 C N CA 1.4810 105.66 -173.07 117.38 1.5074
|
|
IC CA C *N HN2 1.5074 117.38 125.72 109.32 1.0096
|
|
IC CA C *N HN1 1.5074 117.38 -122.87 105.99 1.0227
|
|
IC C N CA HA1 1.5102 117.38 169.59 106.80 1.1147
|
|
IC HA1 N *CA HA2 1.1147 106.80 119.89 107.38 1.1112
|
|
IC HA1 N *CA HA3 1.1147 106.80 -119.40 107.92 1.1129
|
|
IC C6 N1 CM HM1 1.3708 119.95 -19.97 113.44 1.1151
|
|
IC HM1 N1 *CM HM2 1.1151 113.44 121.22 111.08 1.1168
|
|
IC HM1 N1 *CM HM3 1.1151 113.44 -118.98 111.52 1.1161
|
|
|
|
RESI B5DU 0.00 ! C8H11N3O4, 5-carboxymethylaminomethyluracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41
|
|
ATOM N3 NG2R61 -0.46
|
|
ATOM H3 HGP1 0.36
|
|
ATOM C4 CG2R63 0.50
|
|
ATOM O4 OG2D4 -0.45
|
|
ATOM C5 CG2R62 -0.05 ! O11 O12 (-)
|
|
ATOM C6 CG2R62 0.17 ! \\ /
|
|
ATOM H6 HGR62 0.17 ! C10
|
|
GROUP ! | H81 H72 O4
|
|
ATOM C7 CG324 0.04 ! | |(+) | ||
|
|
ATOM H71 HGA2 0.09 ! H92-C9 -N8 -C7 C4 H3
|
|
ATOM H72 HGA2 0.09 ! | | / \ / \ /
|
|
ATOM N8 NG3P2 -0.34 ! H91 H82 H71 C5 N3
|
|
ATOM H81 HGP2 0.34 ! || |
|
|
ATOM H82 HGP2 0.34 ! H6-C6 C2
|
|
ATOM C9 CG324 -0.01 ! \ / \\
|
|
ATOM H91 HGA2 0.09 ! N1 O2
|
|
ATOM H92 HGA2 0.09 ! \
|
|
ATOM C10 CG2O3 0.59 ! \
|
|
ATOM O11 OG2D2 -0.66 ! \
|
|
ATOM O12 OG2D2 -0.66
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H71
|
|
BOND C7 H72 C7 N8 N8 H82 N8 C9
|
|
BOND N8 H81 C9 H91 C9 H92 C9 C10
|
|
BOND C10 O11 C10 O12
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4 C10 O11 O12 C9
|
|
DONO H3 N3
|
|
DONO H81 N8
|
|
DONO H82 N8
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O11 C10
|
|
ACCE O12 C10
|
|
IC C2 C6 *N1 CM 1.4088 120.32 179.58 121.21 1.4740
|
|
IC C6 N1 C2 N3 1.3698 120.32 -0.71 116.25 1.3673
|
|
IC N3 N1 *C2 O2 1.3673 116.25 -179.71 123.19 1.2273
|
|
IC N1 C2 N3 C4 1.4088 116.25 -0.42 125.93 1.3732
|
|
IC C4 C2 *N3 H3 1.3732 125.93 -178.48 116.18 1.0023
|
|
IC C2 N3 C4 C5 1.3673 125.93 2.02 116.67 1.4458
|
|
IC C5 N3 *C4 O4 1.4458 116.67 -177.78 118.43 1.2294
|
|
IC C5 N1 *C6 H6 1.3770 122.95 179.91 116.16 1.0927
|
|
IC C6 C4 *C5 C7 1.3770 117.83 -179.51 118.22 1.4786
|
|
IC C4 C5 C7 N8 1.4458 118.22 64.18 107.17 1.4906
|
|
IC N8 C5 *C7 H71 1.4906 107.17 -117.25 111.73 1.1034
|
|
IC H71 C5 *C7 H72 1.1034 111.73 -126.68 111.47 1.1067
|
|
IC C5 C7 N8 C9 1.4786 107.17 167.84 114.67 1.5272
|
|
IC C9 C7 *N8 H82 1.5272 114.67 -114.37 107.93 1.0202
|
|
IC H82 C7 *N8 H81 1.0202 107.93 -117.20 111.39 1.0082
|
|
IC C7 N8 C9 C10 1.4906 114.67 -86.99 110.07 1.5367
|
|
IC C10 N8 *C9 H91 1.5367 110.07 120.98 106.99 1.0960
|
|
IC H91 N8 *C9 H92 1.0960 106.99 120.09 106.41 1.0969
|
|
IC N8 C9 C10 O11 1.5272 110.07 176.53 114.59 1.2514
|
|
IC O11 C9 *C10 O12 1.2514 114.59 179.85 116.80 1.2615
|
|
IC C6 N1 CM HM1 1.3698 121.21 0.80 112.91 1.1132
|
|
IC HM1 N1 *CM HM2 1.1132 112.91 120.43 111.06 1.1165
|
|
IC HM1 N1 *CM HM3 1.1132 112.91 -120.64 111.13 1.1155
|
|
|
|
RESI BSCU 0.00 ! C8H11N3O3S1, 5-carboxymethylaminomethyl-2-thiouracil, yxu
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.26
|
|
ATOM C2 CG2R63 0.29
|
|
ATOM S2 SG2D1 -0.22
|
|
ATOM N3 NG2R61 -0.56
|
|
ATOM H3 HGP1 0.40
|
|
ATOM C4 CG2R63 0.39
|
|
ATOM O4 OG2D4 -0.41
|
|
ATOM C5 CG2R62 -0.03 ! O11 O12 (-)
|
|
ATOM C6 CG2R62 0.18 ! \\ /
|
|
ATOM H6 HGR62 0.22 ! C10
|
|
GROUP ! | H82 H72 O4
|
|
ATOM C7 CG324 0.04 ! | |(+) | ||
|
|
ATOM H71 HGA2 0.09 ! H92-C9 -N8 -C7 C4 H3
|
|
ATOM H72 HGA2 0.09 ! | | / \ / \ /
|
|
ATOM N8 NG3P2 -0.34 ! H91 H81 H71 C5 N3
|
|
ATOM H81 HGP2 0.34 ! || |
|
|
ATOM H82 HGP2 0.34 ! H6-C6 C2
|
|
ATOM C9 CG324 -0.01 ! \ / \\
|
|
ATOM H91 HGA2 0.09 ! N1 S2
|
|
ATOM H92 HGA2 0.09 ! \
|
|
ATOM C10 CG2O3 0.59 ! \
|
|
ATOM O11 OG2D2 -0.66 ! \
|
|
ATOM O12 OG2D2 -0.66
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H71
|
|
BOND C7 H72 C7 N8 N8 H82 N8 C9
|
|
BOND N8 H81 C9 H91 C9 H92 C9 C10
|
|
BOND C10 O11 C10 O12
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 S2 C4 C5 N3 O4 C10 O11 O12 C9
|
|
DONO H3 N3
|
|
DONO H81 N8
|
|
DONO H82 N8
|
|
ACCE O4 C4
|
|
ACCE S2 C2
|
|
ACCE O11 C10
|
|
ACCE O12 C10
|
|
IC C2 C6 *N1 CM 1.4172 121.49 179.25 120.31 1.4736
|
|
IC C6 N1 C2 N3 1.3730 121.49 -1.35 113.52 1.3850
|
|
IC N3 N1 *C2 S2 1.3850 113.52 -179.64 126.65 1.6515
|
|
IC N1 C2 N3 C4 1.4172 113.52 -0.46 127.80 1.3766
|
|
IC C4 C2 *N3 H3 1.3766 127.80 -178.26 116.61 1.0061
|
|
IC C2 N3 C4 C5 1.3850 127.80 3.14 116.12 1.4403
|
|
IC C5 N3 *C4 O4 1.4403 116.12 -177.88 118.62 1.2294
|
|
IC C5 N1 *C6 H6 1.3764 123.19 178.07 116.05 1.0936
|
|
IC C6 C4 *C5 C7 1.3764 117.77 -176.62 117.66 1.4763
|
|
IC C4 C5 C7 N8 1.4403 117.66 69.47 106.21 1.4923
|
|
IC N8 C5 *C7 H71 1.4923 106.21 -117.36 112.17 1.1038
|
|
IC H71 C5 *C7 H72 1.1038 112.17 -126.92 111.14 1.1055
|
|
IC C5 C7 N8 C9 1.4763 106.21 158.35 114.62 1.5273
|
|
IC C9 C7 *N8 H82 1.5273 114.62 -114.59 107.51 1.0177
|
|
IC H82 C7 *N8 H81 1.0177 107.51 -116.51 111.12 1.0069
|
|
IC C7 N8 C9 C10 1.4923 114.62 -81.70 110.21 1.5386
|
|
IC C10 N8 *C9 H91 1.5386 110.21 121.16 106.98 1.0953
|
|
IC H91 N8 *C9 H92 1.0953 106.98 120.02 106.32 1.0971
|
|
IC N8 C9 C10 O11 1.5273 110.21 177.21 114.51 1.2501
|
|
IC O11 C9 *C10 O12 1.2501 114.51 179.99 117.00 1.2620
|
|
IC C6 N1 CM HM1 1.3730 120.31 -118.47 111.30 1.1151
|
|
IC HM1 N1 *CM HM2 1.1151 111.30 120.48 112.85 1.1137
|
|
IC HM1 N1 *CM HM3 1.1151 111.30 -119.56 111.13 1.1161
|
|
|
|
RESI BIAU 1.00 ! C11H18N3O2, 5-(isopentenylaminomethyl)uracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41
|
|
ATOM N3 NG2R61 -0.46
|
|
ATOM H3 HGP1 0.36
|
|
ATOM C4 CG2R63 0.50
|
|
ATOM O4 OG2D4 -0.45
|
|
ATOM C5 CG2R62 -0.05
|
|
ATOM C6 CG2R62 0.17
|
|
ATOM H6 HGR62 0.17 ! H132 H133
|
|
GROUP ! \ /
|
|
ATOM C7 CG324 0.20 ! H131-C13 H121 H122
|
|
ATOM H71 HGA2 0.09 ! | | /
|
|
ATOM H72 HGA2 0.09 ! C11-C12-H123
|
|
ATOM N8 NG3P2 -0.52 ! //
|
|
ATOM H82 HGP2 0.38 ! H10-C10
|
|
ATOM H81 HGP2 0.38 ! | H81 H72 O4
|
|
ATOM C9 CG324 0.20 ! | |(+) | ||
|
|
ATOM H91 HGA2 0.09 ! H92-C9 -N8 -C7 C4 H3
|
|
ATOM H92 HGA2 0.09 ! | | / \ / \ /
|
|
GROUP ! H91 H82 H71 C5 N3
|
|
ATOM C10 CG2D1 -0.15 ! || |
|
|
ATOM H10 HGA4 0.15 ! H6-C6 C2
|
|
GROUP ! \ / \\
|
|
ATOM C11 CG2D1 0.00 ! N1 O2
|
|
ATOM C12 CG331 -0.27 ! \
|
|
ATOM H121 HGA3 0.09 ! \
|
|
ATOM H122 HGA3 0.09 ! \
|
|
ATOM H123 HGA3 0.09
|
|
GROUP ! !!!! PATCH 5UNI for the neutral amino form
|
|
ATOM C13 CG331 -0.27
|
|
ATOM H131 HGA3 0.09
|
|
ATOM H132 HGA3 0.09
|
|
ATOM H133 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H71
|
|
BOND C7 H72 C7 N8 C9 C10 C9 H91
|
|
BOND C9 H92 C9 N8 C10 H10 C10 C11
|
|
BOND N8 H81 N8 H82 C11 C12 C11 C13
|
|
BOND C12 H121 C12 H122 C12 H123 C13 H131
|
|
BOND C13 H132 C13 H133
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
DONO H81 N8
|
|
DONO H82 N8
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
IC C2 C6 *N1 CM 1.4112 120.54 -178.74 120.81 1.4754
|
|
IC C6 N1 C2 N3 1.3664 120.54 1.24 116.04 1.3691
|
|
IC N3 N1 *C2 O2 1.3691 116.04 -179.75 123.40 1.2232
|
|
IC N1 C2 N3 C4 1.4112 116.04 -0.94 125.87 1.3731
|
|
IC C4 C2 *N3 H3 1.3731 125.87 178.45 115.68 1.0026
|
|
IC C2 N3 C4 C5 1.3691 125.87 -0.61 116.81 1.4457
|
|
IC C5 N3 *C4 O4 1.4457 116.81 -177.17 118.77 1.2278
|
|
IC C5 N1 *C6 H6 1.3774 122.93 -178.86 115.32 1.0922
|
|
IC C6 C4 *C5 C7 1.3774 117.78 177.56 117.39 1.4779
|
|
IC C4 C5 C7 N8 1.4457 117.39 56.25 109.55 1.5056
|
|
IC N8 C5 *C7 H71 1.5056 109.55 118.28 112.04 1.1052
|
|
IC H71 C5 *C7 H72 1.1052 112.04 124.85 109.99 1.1055
|
|
IC C5 C7 N8 C9 1.4779 109.55 69.89 120.90 1.5195
|
|
IC C9 C7 *N8 H81 1.5195 120.90 126.55 109.20 1.0095
|
|
IC C9 C7 *N8 H82 1.5195 120.90 -121.38 106.25 1.0194
|
|
IC C7 N8 C9 C10 1.5056 120.90 -76.77 111.91 1.4996
|
|
IC C10 N8 *C9 H91 1.4996 111.91 121.70 105.82 1.1038
|
|
IC C10 N8 *C9 H92 1.4996 111.91 -122.99 105.03 1.1046
|
|
IC N8 C9 C10 C11 1.5195 111.91 -105.12 127.59 1.3483
|
|
IC C11 C9 *C10 H10 1.3483 127.59 -174.52 115.90 1.0999
|
|
IC C9 C10 C11 C12 1.4996 127.59 178.63 120.29 1.5040
|
|
IC C12 C10 *C11 C13 1.5040 120.29 -179.61 125.90 1.5060
|
|
IC C10 C11 C12 H121 1.3483 120.29 113.94 110.69 1.1115
|
|
IC H121 C11 *C12 H122 1.1115 110.69 118.22 110.87 1.1127
|
|
IC H121 C11 *C12 H123 1.1115 110.69 -120.91 113.78 1.1119
|
|
IC C10 C11 C13 H131 1.3483 125.90 -123.82 110.03 1.1134
|
|
IC H131 C11 *C13 H132 1.1134 110.03 120.73 115.49 1.1092
|
|
IC H131 C11 *C13 H133 1.1134 110.03 -117.15 110.54 1.1118
|
|
IC C6 N1 CM HM1 1.3664 120.81 -21.08 113.02 1.1134
|
|
IC HM1 N1 *CM HM2 1.1134 113.02 121.01 111.16 1.1160
|
|
IC HM1 N1 *CM HM3 1.1134 113.02 -119.81 111.64 1.1167
|
|
|
|
RESI BISU 1.00 ! C11H18N3O1S1, 5-(isopentenylaminomethyl)-2-thiouracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.26
|
|
ATOM C2 CG2R63 0.29
|
|
ATOM S2 SG2D1 -0.22
|
|
ATOM N3 NG2R61 -0.56
|
|
ATOM H3 HGP1 0.40
|
|
ATOM C4 CG2R63 0.39
|
|
ATOM O4 OG2D4 -0.41
|
|
ATOM C5 CG2R62 -0.03
|
|
ATOM C6 CG2R62 0.18
|
|
ATOM H6 HGR62 0.22 ! H132 H133
|
|
GROUP ! \ /
|
|
ATOM C7 CG324 0.20 ! H131-C13 H121 H122
|
|
ATOM H71 HGA2 0.09 ! | | /
|
|
ATOM H72 HGA2 0.09 ! C11-C12-H123
|
|
ATOM N8 NG3P2 -0.52 ! //
|
|
ATOM H82 HGP2 0.38 ! H10-C10
|
|
ATOM H81 HGP2 0.38 ! | H81 H72 O4
|
|
ATOM C9 CG324 0.20 ! | |(+) | ||
|
|
ATOM H91 HGA2 0.09 ! H92-C9 -N8 -C7 C4 H3
|
|
ATOM H92 HGA2 0.09 ! | | / \ / \ /
|
|
GROUP ! H91 H82 H71 C5 N3
|
|
ATOM C10 CG2D1 -0.15 ! || |
|
|
ATOM H10 HGA4 0.15 ! H6-C6 C2
|
|
GROUP ! \ / \\
|
|
ATOM C11 CG2D1 0.00 ! N1 S2
|
|
ATOM C12 CG331 -0.27 ! \
|
|
ATOM H121 HGA3 0.09 ! \
|
|
ATOM H122 HGA3 0.09 ! \
|
|
ATOM H123 HGA3 0.09
|
|
GROUP ! !!!! PATCH 5UNI for the neutral amino form
|
|
ATOM C13 CG331 -0.27
|
|
ATOM H131 HGA3 0.09
|
|
ATOM H132 HGA3 0.09
|
|
ATOM H133 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H71
|
|
BOND C7 H72 C7 N8 C9 C10 C9 H91
|
|
BOND C9 H92 C9 N8 C10 H10 C10 C11
|
|
BOND N8 H81 N8 H82 C11 C12 C11 C13
|
|
BOND C12 H121 C12 H122 C12 H123 C13 H131
|
|
BOND C13 H132 C13 H133
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 S2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
DONO H81 N8
|
|
DONO H82 N8
|
|
ACCE O4 C4
|
|
ACCE S2 C2
|
|
IC C2 C6 *N1 CM 1.4169 121.62 179.66 120.26 1.4722
|
|
IC C6 N1 C2 N3 1.3694 121.62 0.38 113.45 1.3828
|
|
IC N3 N1 *C2 S2 1.3828 113.45 179.80 126.68 1.6505
|
|
IC N1 C2 N3 C4 1.4169 113.45 0.66 127.81 1.3740
|
|
IC C4 C2 *N3 H3 1.3740 127.81 177.82 116.10 1.0083
|
|
IC C2 N3 C4 C5 1.3828 127.81 -1.87 116.34 1.4446
|
|
IC C5 N3 *C4 O4 1.4446 116.34 -177.45 118.64 1.2288
|
|
IC C5 N1 *C6 H6 1.3764 123.38 -177.84 114.65 1.0924
|
|
IC C6 C4 *C5 C7 1.3764 117.36 175.23 117.78 1.4823
|
|
IC C4 C5 C7 N8 1.4446 117.78 52.43 108.08 1.4961
|
|
IC N8 C5 *C7 H71 1.4961 108.08 117.97 112.13 1.1054
|
|
IC H71 C5 *C7 H72 1.1054 112.13 125.76 110.01 1.1063
|
|
IC C5 C7 N8 C9 1.4823 108.08 -170.97 117.62 1.5086
|
|
IC C9 C7 *N8 H81 1.5086 117.62 120.39 106.36 1.0213
|
|
IC C9 C7 *N8 H82 1.5086 117.62 -126.43 111.59 1.0091
|
|
IC C7 N8 C9 C10 1.4961 117.62 171.81 109.50 1.4991
|
|
IC C10 N8 *C9 H91 1.4991 109.50 123.35 105.73 1.1025
|
|
IC C10 N8 *C9 H92 1.4991 109.50 -119.95 106.18 1.1048
|
|
IC N8 C9 C10 C11 1.5086 109.50 107.68 127.66 1.3476
|
|
IC C11 C9 *C10 H10 1.3476 127.66 176.73 115.53 1.1019
|
|
IC C9 C10 C11 C12 1.4991 127.66 179.89 120.27 1.5051
|
|
IC C12 C10 *C11 C13 1.5051 120.27 179.67 125.70 1.5072
|
|
IC C10 C11 C12 H121 1.3476 120.27 -119.34 110.70 1.1127
|
|
IC H121 C11 *C12 H122 1.1127 110.70 120.52 113.93 1.1135
|
|
IC H121 C11 *C12 H123 1.1127 110.70 -118.56 110.91 1.1118
|
|
IC C10 C11 C13 H131 1.3476 125.70 121.38 110.26 1.1135
|
|
IC H131 C11 *C13 H132 1.1135 110.26 117.64 110.45 1.1126
|
|
IC H131 C11 *C13 H133 1.1135 110.26 -120.73 115.49 1.1091
|
|
IC C6 N1 CM HM1 1.3694 120.26 -0.00 113.39 1.1135
|
|
IC HM1 N1 *CM HM2 1.1135 113.39 120.58 111.37 1.1155
|
|
IC HM1 N1 *CM HM3 1.1135 113.39 -120.11 111.12 1.1158
|
|
|
|
RESI B5CU -1.00 ! C7H7N2O4, 5-carboxymethyluracil, yxu
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41 ! O81 O82(-)
|
|
ATOM N3 NG2R61 -0.46 ! \\ /
|
|
ATOM H3 HGP1 0.36 ! C8
|
|
ATOM C4 CG2R63 0.50 ! | O4
|
|
ATOM O4 OG2D4 -0.45 ! | ||
|
|
ATOM C5 CG2R62 -0.05 ! H72-C7 C4 H3
|
|
ATOM C6 CG2R62 0.17 ! / \ / \ /
|
|
ATOM H6 HGR62 0.17 ! H71 C5 N3
|
|
GROUP ! || |
|
|
ATOM C7 CG321 -0.18 ! H6-C6 C2
|
|
ATOM H71 HGA2 0.09 ! \ / \\
|
|
ATOM H72 HGA2 0.09 ! N1 O2
|
|
GROUP ! \
|
|
ATOM C8 CG2O3 0.52 ! \
|
|
ATOM O81 OG2D2 -0.76 ! \
|
|
ATOM O82 OG2D2 -0.76 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H71
|
|
BOND C7 H72 C7 C8 C8 O81 C8 O82
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4 C8 O82 O81 C7
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O81
|
|
ACCE O82
|
|
IC C2 C6 *N1 CM 1.4048 119.99 180.00 121.27 1.4737
|
|
IC C6 N1 C2 N3 1.3769 119.99 -0.08 116.39 1.3657
|
|
IC N3 N1 *C2 O2 1.3657 116.39 -179.99 123.19 1.2312
|
|
IC N1 C2 N3 C4 1.4048 116.39 -0.09 126.26 1.3766
|
|
IC C4 C2 *N3 H3 1.3766 126.26 -179.60 117.13 0.9977
|
|
IC C2 N3 C4 C5 1.3657 126.26 0.46 116.55 1.4470
|
|
IC C5 N3 *C4 O4 1.4470 116.55 -179.98 117.25 1.2316
|
|
IC C5 N1 *C6 H6 1.3807 123.30 179.55 116.72 1.0926
|
|
IC C6 C4 *C5 C7 1.3807 117.52 -179.70 118.38 1.5141
|
|
IC C4 C5 C7 C8 1.4470 118.38 -175.71 115.31 1.5258
|
|
IC C8 C5 *C7 H71 1.5258 115.31 122.15 108.48 1.1103
|
|
IC H71 C5 *C7 H72 1.1103 108.48 117.72 107.93 1.1093
|
|
IC C5 C7 C8 O81 1.5141 115.31 125.41 115.76 1.2540
|
|
IC O81 C7 *C8 O82 1.2540 115.76 -179.69 116.01 1.2578
|
|
IC C6 N1 CM HM1 1.3769 121.27 0.29 112.17 1.1148
|
|
IC HM1 N1 *CM HM2 1.1148 112.17 120.14 111.08 1.1145
|
|
IC HM1 N1 *CM HM3 1.1148 112.17 -120.20 111.12 1.1154
|
|
|
|
RESI BOCU 0.00 ! C8H10N2O4, 5-methoxycarbonylmethyluracil, yxu
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41
|
|
ATOM N3 NG2R61 -0.46 ! H101 H102
|
|
ATOM H3 HGP1 0.36 ! \ /
|
|
ATOM C4 CG2R63 0.50 ! C10-H103
|
|
ATOM O4 OG2D4 -0.45 ! |
|
|
ATOM C5 CG2R62 -0.05 ! O9
|
|
ATOM C6 CG2R62 0.17 ! |
|
|
ATOM H6 HGR62 0.17 ! O8=C8 O4
|
|
GROUP ! | ||
|
|
ATOM C7 CG321 -0.22 ! H72-C7 C4 H3
|
|
ATOM H71 HGA2 0.09 ! / \ / \ /
|
|
ATOM H72 HGA2 0.09 ! H71 C5 N3
|
|
ATOM C8 CG2O2 0.90 ! || |
|
|
ATOM O9 OG302 -0.49 ! H6-C6 C2
|
|
ATOM O8 OG2D1 -0.63 ! \ / \\
|
|
ATOM C10 CG331 -0.01 ! N1 O2
|
|
ATOM H101 HGA3 0.09 ! \
|
|
ATOM H102 HGA3 0.09 ! \
|
|
ATOM H103 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H71
|
|
BOND C7 H72 C7 C8 C8 O9 C8 O8
|
|
BOND O9 C10 C10 H101 C10 H102 C10 H103
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4 C8 C7 O8 O9
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O8 C8
|
|
ACCE O9
|
|
IC C2 C6 *N1 CM 1.4084 120.13 -179.74 121.41 1.4739
|
|
IC C6 N1 C2 N3 1.3698 120.13 0.03 116.34 1.3676
|
|
IC N3 N1 *C2 O2 1.3676 116.34 179.85 123.14 1.2285
|
|
IC N1 C2 N3 C4 1.4084 116.34 -0.27 126.09 1.3753
|
|
IC C4 C2 *N3 H3 1.3753 126.09 -178.39 116.76 1.0002
|
|
IC C2 N3 C4 C5 1.3676 126.09 1.10 116.39 1.4494
|
|
IC C5 N3 *C4 O4 1.4494 116.39 179.80 117.99 1.2286
|
|
IC C5 N1 *C6 H6 1.3764 123.23 179.03 116.28 1.0913
|
|
IC C6 C4 *C5 C7 1.3764 117.80 -178.18 120.06 1.5059
|
|
IC C4 C5 C7 C8 1.4494 120.06 94.02 110.40 1.5190
|
|
IC C8 C5 *C7 H71 1.5190 110.40 -120.51 109.59 1.1111
|
|
IC H71 C5 *C7 H72 1.1111 109.59 -119.53 109.45 1.1094
|
|
IC C5 C7 C8 O9 1.5059 110.40 -163.39 109.53 1.3287
|
|
IC O9 C7 *C8 O8 1.3287 109.53 -177.53 124.79 1.2169
|
|
IC C7 C8 O9 C10 1.5190 109.53 179.97 112.53 1.4392
|
|
IC C8 O9 C10 H101 1.3287 112.53 -60.09 110.82 1.1137
|
|
IC H101 O9 *C10 H102 1.1137 110.82 120.96 110.92 1.1136
|
|
IC H101 O9 *C10 H103 1.1137 110.82 -119.52 109.84 1.1125
|
|
IC C6 N1 CM HM1 1.3698 121.41 1.32 112.77 1.1135
|
|
IC HM1 N1 *CM HM2 1.1135 112.77 120.33 111.08 1.1148
|
|
IC HM1 N1 *CM HM3 1.1135 112.77 -120.56 111.08 1.1161
|
|
|
|
RESI B70U 0.00 ! C8H10N2O3S1, 5-methoxycarbonylmethyl-2-thiouracil, SMU, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.26
|
|
ATOM C2 CG2R63 0.29
|
|
ATOM S2 SG2D1 -0.22
|
|
ATOM N3 NG2R61 -0.56 ! H91 H92
|
|
ATOM H3 HGP1 0.40 ! \ /
|
|
ATOM C4 CG2R63 0.39 ! C9 -H93
|
|
ATOM O4 OG2D4 -0.41 ! |
|
|
ATOM C5 CG2R62 -0.03 ! O9
|
|
ATOM C6 CG2R62 0.18 ! |
|
|
ATOM H6 HGR62 0.22 ! O8=C8 O4
|
|
GROUP ! | ||
|
|
ATOM C5M CG321 -0.22 ! H52-C5M C4 H3
|
|
ATOM H51 HGA2 0.09 ! / \ / \ /
|
|
ATOM H52 HGA2 0.09 ! H51 C5 N3
|
|
ATOM C8 CG2O2 0.90 ! || |
|
|
ATOM O9 OG302 -0.49 ! H6-C6 C2
|
|
ATOM O8 OG2D1 -0.63 ! \ / \\
|
|
ATOM C9 CG331 -0.01 ! N1 S2
|
|
ATOM H91 HGA3 0.09 ! \
|
|
ATOM H92 HGA3 0.09 ! \
|
|
ATOM H93 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C5M C6 H6 C5M C8
|
|
BOND C5M H51 C5M H52 C8 O8 C8 O9
|
|
BOND O9 C9 C9 H91 C9 H92 C9 H93
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 S2 C4 C5 N3 O4 C8 C5M O8 O9
|
|
DONO H3 N3
|
|
ACCE O4 C4
|
|
ACCE S2 C2
|
|
ACCE O8 C8
|
|
ACCE O9
|
|
IC C2 C6 *N1 CM 1.4152 121.38 179.08 120.28 1.4727
|
|
IC C6 N1 C2 N3 1.3747 121.38 -0.45 113.54 1.3844
|
|
IC N3 N1 *C2 S2 1.3844 113.54 179.57 126.57 1.6535
|
|
IC N1 C2 N3 C4 1.4152 113.54 0.90 127.98 1.3789
|
|
IC C4 C2 *N3 H3 1.3789 127.98 178.15 117.24 1.0034
|
|
IC C2 N3 C4 C5 1.3844 127.98 -1.83 115.91 1.4424
|
|
IC C5 N3 *C4 O4 1.4424 115.91 179.42 118.05 1.2277
|
|
IC C5 N1 *C6 H6 1.3747 123.38 -176.53 116.46 1.0906
|
|
IC C6 C4 *C5 C5M 1.3747 117.76 174.91 120.15 1.5027
|
|
IC C4 C5 C5M C8 1.4424 120.15 -103.49 107.77 1.5154
|
|
IC C8 C5 *C5M H51 1.5154 107.77 -118.61 109.25 1.1092
|
|
IC C8 C5 *C5M H52 1.5154 107.77 121.05 110.17 1.1100
|
|
IC C5 C5M C8 O9 1.5027 107.77 119.25 110.54 1.3260
|
|
IC O9 C5M *C8 O8 1.3260 110.54 -179.81 123.54 1.2176
|
|
IC C5M C8 O9 C9 1.5154 110.54 -174.78 113.08 1.4378
|
|
IC C8 O9 C9 H91 1.3260 113.08 179.67 109.61 1.1127
|
|
IC H91 O9 *C9 H92 1.1127 109.61 119.86 111.23 1.1135
|
|
IC H91 O9 *C9 H93 1.1127 109.61 -118.82 110.53 1.1132
|
|
IC C6 N1 CM HM1 1.3747 120.28 2.82 112.54 1.1122
|
|
IC HM1 N1 *CM HM2 1.1122 112.54 120.13 111.45 1.1157
|
|
IC HM1 N1 *CM HM3 1.1122 112.54 -120.06 111.18 1.1155
|
|
|
|
RESI BBCU 0.00 ! C7H9N3O3, 5-carbamoylmethyluracil, yxu
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41
|
|
ATOM N3 NG2R61 -0.46 ! H82 H81
|
|
ATOM H3 HGP1 0.36 ! \ /
|
|
ATOM C4 CG2R63 0.50 ! N8
|
|
ATOM O4 OG2D4 -0.45 ! |
|
|
ATOM C5 CG2R62 -0.05 ! O8=C8 O4
|
|
ATOM C6 CG2R62 0.17 ! | ||
|
|
ATOM H6 HGR62 0.17 ! H72-C7 C4 H3
|
|
GROUP ! / \ / \ /
|
|
ATOM C7 CG321 -0.18 ! H71 C5 N3
|
|
ATOM H71 HGA2 0.09 ! || |
|
|
ATOM H72 HGA2 0.09 ! H6-C6 C2
|
|
ATOM C8 CG2O1 0.55 ! \ / \\
|
|
ATOM O8 OG2D1 -0.55 ! N1 O2
|
|
ATOM N8 NG2S2 -0.62 ! \
|
|
ATOM H81 HGP1 0.30 ! \
|
|
ATOM H82 HGP1 0.32 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H71
|
|
BOND C7 H72 C7 C8 C8 N8 C8 O8
|
|
BOND N8 H81 N8 H82
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4 C8 C7 N8 O8
|
|
DONO H3 N3
|
|
DONO H81 N8
|
|
DONO H82 N8
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O8 C8
|
|
IC C2 C6 *N1 CM 1.4090 120.13 179.88 121.33 1.4732
|
|
IC C6 N1 C2 N3 1.3707 120.13 -0.52 116.36 1.3679
|
|
IC N3 N1 *C2 O2 1.3679 116.36 -179.84 123.10 1.2279
|
|
IC N1 C2 N3 C4 1.4090 116.36 -0.38 126.04 1.3747
|
|
IC C4 C2 *N3 H3 1.3747 126.04 -178.16 116.56 1.0000
|
|
IC C2 N3 C4 C5 1.3679 126.04 1.93 116.41 1.4474
|
|
IC C5 N3 *C4 O4 1.4474 116.41 -179.28 118.15 1.2298
|
|
IC C5 N1 *C6 H6 1.3770 123.07 178.46 116.69 1.0916
|
|
IC C6 C4 *C5 C7 1.3770 117.94 -177.76 119.77 1.5041
|
|
IC C4 C5 C7 C8 1.4474 119.77 92.95 109.67 1.4913
|
|
IC C8 C5 *C7 H71 1.4913 109.67 -123.29 109.77 1.1120
|
|
IC H71 C5 *C7 H72 1.1120 109.77 -118.02 108.63 1.1132
|
|
IC C5 C7 C8 N8 1.5041 109.67 -96.21 118.06 1.3527
|
|
IC N8 C7 *C8 O8 1.3527 118.06 177.22 119.76 1.2268
|
|
IC C7 C8 N8 H81 1.4913 118.06 176.06 116.84 0.9966
|
|
IC H81 C8 *N8 H82 0.9966 116.84 -168.59 119.42 0.9966
|
|
IC C6 N1 CM HM1 1.3707 121.33 0.34 112.79 1.1136
|
|
IC HM1 N1 *CM HM2 1.1136 112.79 120.38 111.04 1.1156
|
|
IC HM1 N1 *CM HM3 1.1136 112.79 -120.53 111.14 1.1155
|
|
|
|
RESI BHCU -1.00 ! C7H7N2O5, 5-(carboxyhydroxymethyl)uracil, yxu
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41
|
|
ATOM N3 NG2R61 -0.46
|
|
ATOM H3 HGP1 0.36
|
|
ATOM C4 CG2R63 0.50 ! O81 O82(-)
|
|
ATOM O4 OG2D4 -0.45 ! \\ /
|
|
ATOM C5 CG2R62 -0.05 ! C8 O4
|
|
ATOM C6 CG2R62 0.17 ! \ ||
|
|
ATOM H6 HGR62 0.17 ! H7O-O7-C7 C4 H3
|
|
GROUP ! / \ / \ /
|
|
ATOM C7 CG311 0.14 ! H7 C5 N3
|
|
ATOM H7 HGA1 0.09 ! || |
|
|
ATOM O7 OG311 -0.65 ! H6-C6 C2
|
|
ATOM H7O HGP1 0.42 ! \ / \\
|
|
GROUP ! N1 O2
|
|
ATOM C8 CG2O3 0.52 ! \
|
|
ATOM O81 OG2D2 -0.76 ! \
|
|
ATOM O82 OG2D2 -0.76 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H7
|
|
BOND C7 O7 C7 C8 O7 H7O C8 O81
|
|
BOND C8 O82
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4 C8 O82 O81 C7
|
|
DONO H3 N3
|
|
DONO H7O O7
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O7
|
|
ACCE O81 C8
|
|
ACCE O82 C8
|
|
IC C2 C6 *N1 CM 1.4028 119.87 -179.65 121.40 1.4745
|
|
IC C6 N1 C2 N3 1.3738 119.87 0.15 116.18 1.3638
|
|
IC N3 N1 *C2 O2 1.3638 116.18 179.66 123.21 1.2309
|
|
IC N1 C2 N3 C4 1.4028 116.18 0.73 126.81 1.3767
|
|
IC C4 C2 *N3 H3 1.3767 126.81 179.85 117.27 0.9975
|
|
IC C2 N3 C4 C5 1.3638 126.81 -1.07 116.24 1.4559
|
|
IC C5 N3 *C4 O4 1.4559 116.24 178.94 115.89 1.2298
|
|
IC C5 N1 *C6 H6 1.3806 124.01 177.62 116.39 1.0937
|
|
IC C6 C4 *C5 C7 1.3806 116.88 177.18 124.06 1.5199
|
|
IC C4 C5 C7 C8 1.4559 124.06 131.70 113.85 1.5709
|
|
IC C8 C5 *C7 O7 1.5709 113.85 -129.87 116.79 1.4344
|
|
IC O7 C5 *C7 H7 1.4344 116.79 -116.50 106.71 1.1100
|
|
IC C5 C7 O7 H7O 1.5199 116.79 150.87 99.36 0.9741
|
|
IC C5 C7 C8 O81 1.5199 113.85 13.00 118.69 1.2579
|
|
IC O81 C7 *C8 O82 1.2579 118.69 178.46 114.42 1.2631
|
|
IC C6 N1 CM HM1 1.3738 121.40 120.53 110.88 1.1143
|
|
IC HM1 N1 *CM HM2 1.1143 110.88 119.59 111.15 1.1151
|
|
IC HM1 N1 *CM HM3 1.1143 110.88 -119.89 112.23 1.1138
|
|
|
|
RESI BCMU 0.00 ! C8H10N2O5, 5-(carboxyhydroxymethyl)uracil methyl ester, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41
|
|
ATOM N3 NG2R61 -0.46
|
|
ATOM H3 HGP1 0.36
|
|
ATOM C4 CG2R63 0.50 ! H102
|
|
ATOM O4 OG2D4 -0.45 ! |
|
|
ATOM C5 CG2R62 -0.05 ! H103-C10-H101
|
|
ATOM C6 CG2R62 0.17 ! |
|
|
ATOM H6 HGR62 0.17 ! O8 O9
|
|
GROUP ! \\ /
|
|
ATOM C7 CG311 0.14 ! C8 O4
|
|
ATOM H7 HGA1 0.09 ! \ ||
|
|
ATOM O7 OG311 -0.65 ! H7O-O7-C7 C4 H3
|
|
ATOM H7O HGP1 0.42 ! / \ / \ /
|
|
GROUP ! H7 C5 N3
|
|
ATOM C8 CG2O2 0.86 ! || |
|
|
ATOM O8 OG2D1 -0.63 ! H6-C6 C2
|
|
ATOM O9 OG302 -0.49 ! \ / \\
|
|
ATOM C10 CG331 -0.01 ! N1 O2
|
|
ATOM H101 HGA3 0.09 ! \
|
|
ATOM H102 HGA3 0.09 ! \
|
|
ATOM H103 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H7
|
|
BOND C7 C8 C7 O7 C8 O8 C8 O9
|
|
BOND O7 H7O O9 C10 C10 H101 C10 H102
|
|
BOND C10 H103
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4 C8 C7 O8 O9
|
|
DONO H3 N3
|
|
DONO H7O O7
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O7
|
|
ACCE O8 C8
|
|
ACCE O9
|
|
IC C2 C6 *N1 CM 1.4088 120.07 -179.99 121.41 1.4735
|
|
IC C6 N1 C2 N3 1.3701 120.07 0.20 116.22 1.3670
|
|
IC N3 N1 *C2 O2 1.3670 116.22 179.99 123.15 1.2287
|
|
IC N1 C2 N3 C4 1.4088 116.22 0.21 126.05 1.3745
|
|
IC C4 C2 *N3 H3 1.3745 126.05 178.86 116.69 1.0006
|
|
IC C2 N3 C4 C5 1.3670 126.05 -1.26 116.64 1.4407
|
|
IC C5 N3 *C4 O4 1.4407 116.64 179.91 118.01 1.2289
|
|
IC C5 N1 *C6 H6 1.3772 123.20 -178.94 116.62 1.0926
|
|
IC C6 C4 *C5 C7 1.3772 117.79 178.84 119.35 1.4989
|
|
IC C4 C5 C7 C8 1.4407 119.35 95.20 111.19 1.5731
|
|
IC C8 C5 *C7 O7 1.5731 111.19 123.64 111.40 1.4442
|
|
IC C8 C5 *C7 H7 1.5731 111.19 -117.15 110.71 1.1122
|
|
IC C5 C7 O7 H7O 1.4989 111.40 -161.53 107.97 0.9689
|
|
IC C5 C7 C8 O9 1.4989 111.19 -42.70 111.32 1.3378
|
|
IC O9 C7 *C8 O8 1.3378 111.32 -179.50 124.11 1.2190
|
|
IC C7 C8 O9 C10 1.5731 111.32 -179.44 112.76 1.4377
|
|
IC C8 O9 C10 H101 1.3378 112.76 -179.84 109.81 1.1119
|
|
IC H101 O9 *C10 H102 1.1119 109.81 119.63 110.98 1.1132
|
|
IC H101 O9 *C10 H103 1.1119 109.81 -119.40 110.84 1.1139
|
|
IC C6 N1 CM HM1 1.3701 121.41 0.15 112.76 1.1144
|
|
IC HM1 N1 *CM HM2 1.1144 112.76 120.50 111.09 1.1153
|
|
IC HM1 N1 *CM HM3 1.1144 112.76 -120.42 111.07 1.1155
|
|
|
|
RESI BOAU -1.00 ! C7H7N2O5, uracil 5-oxyacetic acid, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.30
|
|
ATOM C2 CG2R63 0.57
|
|
ATOM O2 OG2D4 -0.49 ! O91 O92(-)
|
|
ATOM N3 NG2R61 -0.47 ! \\ /
|
|
ATOM H3 HGP1 0.33 ! H82 C9
|
|
ATOM C4 CG2R63 0.49 ! \ |
|
|
ATOM O4 OG2D4 -0.49 ! H81--C8 O4
|
|
ATOM C5 CG2R62 0.17 ! | ||
|
|
ATOM C6 CG2R62 0.21 ! O7 C4 H3
|
|
ATOM H6 HGR62 0.16 ! \ / \ /
|
|
ATOM O7 OG301 -0.43 ! C5 N3
|
|
ATOM C8 CG321 0.07 ! || |
|
|
ATOM H81 HGA2 0.09 ! H6-C6 C2
|
|
ATOM H82 HGA2 0.09 ! \ / \\
|
|
GROUP ! N1 O2
|
|
ATOM C9 CG2O3 0.52 ! \
|
|
ATOM O91 OG2D2 -0.76 ! \
|
|
ATOM O92 OG2D2 -0.76 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 O7 C6 H6 O7 C8
|
|
BOND C8 H81 C8 H82 C8 C9 C9 O91
|
|
BOND C9 O92
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4 C9 O92 O91 C8
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O7
|
|
ACCE O91 C9
|
|
ACCE O92 C9
|
|
IC C2 C6 *N1 CM 1.4080 119.71 179.73 121.44 1.4748
|
|
IC C6 N1 C2 N3 1.3774 119.71 0.22 116.53 1.3655
|
|
IC N3 N1 *C2 O2 1.3655 116.53 -179.62 123.16 1.2288
|
|
IC N1 C2 N3 C4 1.4080 116.53 -0.36 126.21 1.3803
|
|
IC C4 C2 *N3 H3 1.3803 126.21 178.45 116.79 0.9994
|
|
IC C2 N3 C4 C5 1.3655 126.21 -0.69 116.37 1.4573
|
|
IC C5 N3 *C4 O4 1.4573 116.37 -179.03 116.93 1.2319
|
|
IC C5 N1 *C6 H6 1.3738 123.85 -177.87 117.49 1.0912
|
|
IC C6 C4 *C5 O7 1.3738 117.30 -179.18 123.82 1.3655
|
|
IC C4 C5 O7 C8 1.4573 123.82 -82.59 112.30 1.4472
|
|
IC C5 O7 C8 C9 1.3655 112.30 -70.17 117.78 1.5472
|
|
IC C9 O7 *C8 H81 1.5472 117.78 -119.32 107.78 1.1101
|
|
IC H81 O7 *C8 H82 1.1101 107.78 -116.97 110.66 1.1108
|
|
IC O7 C8 C9 O91 1.4472 117.78 -0.99 118.35 1.2583
|
|
IC O91 C8 *C9 O92 1.2583 118.35 179.68 114.24 1.2586
|
|
IC C6 N1 CM HM1 1.3774 121.44 -1.34 112.19 1.1144
|
|
IC HM1 N1 *CM HM2 1.1144 112.19 120.74 111.27 1.1138
|
|
IC HM1 N1 *CM HM3 1.1144 112.19 -119.70 110.83 1.1155
|
|
|
|
RESI BOEU 0.00 ! C8H10N2O5, uracil 5-oxyacetic acid methyl ester, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.30
|
|
ATOM C2 CG2R63 0.57
|
|
ATOM O2 OG2D4 -0.49 ! H111 H112
|
|
ATOM N3 NG2R61 -0.47 ! \ /
|
|
ATOM H3 HGP1 0.33 ! C11-H113
|
|
ATOM C4 CG2R63 0.49 ! |
|
|
ATOM O4 OG2D4 -0.49 ! O9 O10
|
|
ATOM C5 CG2R62 0.17 ! \\ /
|
|
ATOM C6 CG2R62 0.21 ! H82 C9
|
|
ATOM H6 HGR62 0.16 ! \ |
|
|
ATOM O7 OG301 -0.43 ! H81-C8 O4
|
|
ATOM C8 CG321 0.07 ! | ||
|
|
ATOM H81 HGA2 0.09 ! O7 C4 H3
|
|
ATOM H82 HGA2 0.09 ! \ / \ /
|
|
GROUP ! C5 N3
|
|
ATOM C9 CG2O2 0.86 ! || |
|
|
ATOM O9 OG2D1 -0.63 ! H6-C6 C2
|
|
ATOM O10 OG302 -0.49 ! \ / \\
|
|
ATOM C11 CG331 -0.01 ! N1 O2
|
|
ATOM H111 HGA3 0.09 ! \
|
|
ATOM H112 HGA3 0.09 ! \
|
|
ATOM H113 HGA3 0.09 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 O7 C6 H6 O7 C8
|
|
BOND C8 H81 C8 H82 C8 C9 C9 O9
|
|
BOND C9 O10 O10 C11 C11 H111 C11 H112
|
|
BOND C11 H113
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4 C9 C8 O9 O10
|
|
DONO H3 N3
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O7
|
|
ACCE O9 C9
|
|
ACCE O9
|
|
IC C2 C6 *N1 CM 1.4076 119.95 179.98 121.38 1.4749
|
|
IC C6 N1 C2 N3 1.3725 119.95 -0.26 116.36 1.3645
|
|
IC N3 N1 *C2 O2 1.3645 116.36 -179.89 123.14 1.2269
|
|
IC N1 C2 N3 C4 1.4076 116.36 -0.52 126.45 1.3789
|
|
IC C4 C2 *N3 H3 1.3789 126.45 -178.30 116.19 1.0018
|
|
IC C2 N3 C4 C5 1.3645 126.45 1.63 116.24 1.4701
|
|
IC C5 N3 *C4 O4 1.4701 116.24 179.90 116.58 1.2314
|
|
IC C5 N1 *C6 H6 1.3731 124.21 179.19 116.72 1.0901
|
|
IC C6 C4 *C5 O7 1.3731 116.78 -175.95 126.38 1.3756
|
|
IC C4 C5 O7 C8 1.4701 126.38 -15.46 117.58 1.4423
|
|
IC C5 O7 C8 C9 1.3756 117.58 -168.70 113.55 1.5440
|
|
IC C9 O7 *C8 H81 1.5440 113.55 -119.70 109.94 1.1107
|
|
IC H81 O7 *C8 H82 1.1107 109.94 -120.78 110.67 1.1130
|
|
IC O7 C8 C9 O10 1.4423 113.55 -178.60 108.86 1.3403
|
|
IC O10 C8 *C9 O9 1.3403 108.86 -179.66 126.64 1.2185
|
|
IC C8 C9 O10 C11 1.5440 108.86 179.92 112.31 1.4387
|
|
IC C9 O10 C11 H111 1.3403 112.31 179.74 109.80 1.1124
|
|
IC H111 O10 *C11 H112 1.1124 109.80 119.62 110.90 1.1134
|
|
IC H111 O10 *C11 H113 1.1124 109.80 -119.48 110.90 1.1144
|
|
IC C6 N1 CM HM1 1.3725 121.38 -0.27 112.87 1.1136
|
|
IC HM1 N1 *CM HM2 1.1136 112.87 120.56 111.01 1.1153
|
|
IC HM1 N1 *CM HM3 1.1136 112.87 -120.55 111.03 1.1159
|
|
|
|
RESI B3AU 0.00 ! C9H13N3O4, 3-(3-amino-3-carboxypropyl)uracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.21
|
|
ATOM C2 CG2R63 0.52 ! O4 H101 H111 H12 O30 (-)
|
|
ATOM O2 OG2D4 -0.44 ! || | | | /
|
|
ATOM N3 NG2R61 -0.32 ! C4 C10---C11--C12--C13
|
|
ATOM C4 CG2R63 0.50 ! / \ / \ | | \\
|
|
ATOM O4 OG2D4 -0.48 ! H5-C5 N3 H102 H112 |(+) O31
|
|
ATOM C5 CG2R62 -0.22 ! || | N14
|
|
ATOM H5 HGR62 0.09 ! H6-C6 C2 / | \
|
|
ATOM C6 CG2R62 0.31 ! \ / \\ H141 H142 H143
|
|
ATOM H6 HGR62 0.11 ! N1 O2
|
|
ATOM C10 CG321 -0.04 ! \
|
|
ATOM H101 HGA2 0.09 ! \
|
|
ATOM H102 HGA2 0.09 ! \
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H111 HGA2 0.09
|
|
ATOM H112 HGA2 0.09
|
|
GROUP
|
|
ATOM C12 CG314 0.17
|
|
ATOM H12 HGA1 0.11
|
|
ATOM N14 NG3P3 -0.34
|
|
ATOM H141 HGP2 0.30
|
|
ATOM H142 HGP2 0.30 ! !!!! PATCH 5UHA for the non-ionic tautomer
|
|
ATOM H143 HGP2 0.30
|
|
ATOM C13 CG2O3 0.32
|
|
ATOM O30 OG2D2 -0.58
|
|
ATOM O31 OG2D2 -0.58
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 C10 C4 O4 C4 C5
|
|
BOND C5 C6 C5 H5 C6 H6 C10 C11
|
|
BOND C10 H101 C10 H102 C11 C12 C11 H111
|
|
BOND C11 H112 C12 H12 C12 N14 C12 C13
|
|
BOND N14 H141 N14 H142 N14 H143 C13 O30
|
|
BOND C13 O31
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4 C13 O30 O31 C12
|
|
DONO H141 N14
|
|
DONO H142 N14
|
|
DONO H143 N14
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O30 C13
|
|
ACCE O31 C13
|
|
IC C6 C2 *N1 CM 1.3605 119.97 179.94 118.54 1.4756
|
|
IC C6 N1 C2 N3 1.3605 119.97 0.26 117.12 1.4024
|
|
IC N3 N1 *C2 O2 1.4024 117.12 179.74 121.28 1.2322
|
|
IC N1 C2 N3 C10 1.4086 117.12 -179.26 118.46 1.4757
|
|
IC C10 C2 *N3 C4 1.4757 118.46 177.37 123.31 1.4020
|
|
IC C2 N3 C4 O4 1.4024 123.31 -176.34 119.70 1.2336
|
|
IC O4 N3 *C4 C5 1.2336 119.70 179.18 116.79 1.4252
|
|
IC C6 C4 *C5 H5 1.3662 119.38 -178.05 120.32 1.0872
|
|
IC C5 N1 *C6 H6 1.3662 123.38 179.47 116.14 1.0916
|
|
IC C2 N3 C10 C11 1.4024 118.46 93.92 113.30 1.5434
|
|
IC C11 N3 *C10 H101 1.5434 113.30 123.73 107.95 1.1135
|
|
IC C11 N3 *C10 H102 1.5434 113.30 -122.29 109.05 1.1157
|
|
IC N3 C10 C11 C12 1.4757 113.30 125.97 114.58 1.5545
|
|
IC C12 C10 *C11 H111 1.5545 114.58 120.22 107.24 1.1159
|
|
IC C12 C10 *C11 H112 1.5545 114.58 -124.41 111.51 1.1118
|
|
IC C10 C11 C12 C13 1.5434 114.58 173.41 110.16 1.5432
|
|
IC C13 C11 *C12 N14 1.5432 110.16 122.04 109.55 1.4942
|
|
IC N14 C11 *C12 H12 1.4942 109.55 119.74 109.57 1.1113
|
|
IC C11 C12 N14 H141 1.5545 109.55 -100.49 102.82 1.0487
|
|
IC H141 C12 *N14 H142 1.0487 102.82 118.64 111.48 1.0464
|
|
IC H141 C12 *N14 H143 1.0487 102.82 -115.86 110.95 1.0337
|
|
IC C11 C12 C13 O30 1.5545 110.16 116.92 116.88 1.2611
|
|
IC O30 C12 *C13 O31 1.2611 116.88 179.78 115.06 1.2542
|
|
IC C6 N1 CM HM1 1.3605 121.48 119.99 110.93 1.1154
|
|
IC HM1 N1 *CM HM2 1.1154 110.93 118.81 111.17 1.1156
|
|
IC HM1 N1 *CM HM3 1.1154 110.93 -120.48 112.91 1.1137
|
|
|
|
RESI B13P 0.00 ! C10H15N3O4, 1-methyl-3-(3-amino-3-carboxypropyl)pseudouracil, yxu
|
|
GROUP
|
|
ATOM C5 CG2R62 -0.20
|
|
ATOM C4 CG2R63 0.74
|
|
ATOM O4 OG2D4 -0.52
|
|
ATOM N3 NG2R61 -0.44
|
|
ATOM C2 CG2R63 0.86 ! H1M1 O2 H101 H111 H12 O30 (-)
|
|
ATOM O2 OG2D4 -0.54 ! \ || / | | /
|
|
ATOM N1 NG2R61 -0.33 ! H1M2-C1M C2 C10---C11--C12-C13
|
|
ATOM C6 CG2R62 0.03 ! / \ / \ / \ | | \\
|
|
ATOM H6 HGR62 0.18 ! H1M3 N1 N3 H102 H112 |(+) O31
|
|
ATOM C1M CG331 -0.15 ! | | N14
|
|
ATOM H1M1 HGA3 0.09 ! H6-C6 C4 / | \
|
|
ATOM H1M2 HGA3 0.09 ! \ / \\ H141 H142 H143
|
|
ATOM H1M3 HGA3 0.09 ! C5 O4
|
|
ATOM C10 CG321 -0.08 ! \
|
|
ATOM H101 HGA2 0.09 ! \
|
|
ATOM H102 HGA2 0.09 ! \
|
|
GROUP
|
|
ATOM C11 CG321 -0.18
|
|
ATOM H111 HGA2 0.09
|
|
ATOM H112 HGA2 0.09
|
|
GROUP
|
|
ATOM C12 CG314 0.17
|
|
ATOM H12 HGA1 0.11 ! !!!! PATCH 5UHA for the non-ionic tautomer
|
|
ATOM N14 NG3P3 -0.34
|
|
ATOM H141 HGP2 0.30
|
|
ATOM H142 HGP2 0.30
|
|
ATOM H143 HGP2 0.30
|
|
ATOM C13 CG2O3 0.32
|
|
ATOM O30 OG2D2 -0.58
|
|
ATOM O31 OG2D2 -0.58
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND C5 C4 C5 C6 C4 O4 C4 N3
|
|
BOND N3 C2 N3 C10 C2 O2 C2 N1
|
|
BOND N1 C6 N1 C1M C6 H6 C1M H1M1
|
|
BOND C1M H1M2 C1M H1M3 C10 H101 C10 H102
|
|
BOND C10 C11 C11 H111 C11 H112 C11 C12
|
|
BOND C12 H12 C12 N14 C12 C13 N14 H141
|
|
BOND N14 H142 N14 H143 C13 O30 C13 O31
|
|
BOND CM C5
|
|
IMPR C4 C5 N3 O4 C2 N3 N1 O2 C13 O31 O30 C12
|
|
DONO H141 N14
|
|
DONO H142 N14
|
|
DONO H143 N14
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O30 C13
|
|
ACCE O31 C13
|
|
IC C6 C4 *C5 CM 1.3801 116.91 180.00 121.05 1.5015
|
|
IC C6 C5 C4 N3 1.3801 116.91 2.84 116.70 1.4130
|
|
IC N3 C5 *C4 O4 1.4130 116.70 176.41 124.45 1.2357
|
|
IC C5 C4 N3 C10 1.4708 116.70 -168.84 119.96 1.4772
|
|
IC C10 C4 *N3 C2 1.4772 119.96 155.94 116.40 1.3964
|
|
IC C4 N3 C2 N1 1.4130 116.40 44.31 112.72 1.4195
|
|
IC N1 N3 *C2 O2 1.4195 112.72 -154.24 120.03 1.2285
|
|
IC N1 C5 *C6 H6 1.3702 118.08 -179.36 117.21 1.0945
|
|
IC C6 C2 *N1 C1M 1.3702 106.90 180.00 111.97 1.4862
|
|
IC C2 N1 C1M H1M1 1.4195 111.97 55.86 111.04 1.1168
|
|
IC H1M1 N1 *C1M H1M2 1.1168 111.04 116.75 110.27 1.1162
|
|
IC H1M1 N1 *C1M H1M3 1.1168 111.04 -122.20 116.09 1.1115
|
|
IC C4 N3 C10 C11 1.4130 119.96 -100.98 112.22 1.5393
|
|
IC C11 N3 *C10 H101 1.5393 112.22 -120.10 108.83 1.1177
|
|
IC H101 N3 *C10 H102 1.1177 108.83 -115.54 109.43 1.1138
|
|
IC N3 C10 C11 C12 1.4772 112.22 57.74 115.95 1.5548
|
|
IC C12 C10 *C11 H111 1.5548 115.95 -121.44 108.17 1.1155
|
|
IC H111 C10 *C11 H112 1.1155 108.17 -115.05 108.93 1.1139
|
|
IC C10 C11 C12 C13 1.5393 115.95 -177.99 110.81 1.5390
|
|
IC C13 C11 *C12 N14 1.5390 110.81 -124.88 109.60 1.4948
|
|
IC N14 C11 *C12 H12 1.4948 109.60 -118.47 109.64 1.1104
|
|
IC C11 C12 N14 H141 1.5548 109.60 48.25 108.13 1.0362
|
|
IC H141 C12 *N14 H142 1.0362 108.13 116.01 106.16 1.0423
|
|
IC H141 C12 *N14 H143 1.0362 108.13 -122.44 109.88 1.0462
|
|
IC C11 C12 C13 O30 1.5548 110.81 -122.16 116.83 1.2589
|
|
IC O30 C12 *C13 O31 1.2589 116.83 -179.19 114.90 1.2550
|
|
IC C6 C5 CM HM1 1.3801 121.33 -35.38 111.51 1.1129
|
|
IC HM1 C5 *CM HM2 1.1129 111.51 120.14 110.81 1.1134
|
|
IC HM1 C5 *CM HM3 1.1129 111.51 -119.98 111.42 1.1137
|
|
|
|
RESI B5TU 0.00 ! C8H13N3O5S1, 5-taurinomethyluracil (aka 5-{[(2-sulfoethyl)amino]methyl}uridine), yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.34
|
|
ATOM C2 CG2R63 0.51
|
|
ATOM O2 OG2D4 -0.41 ! O12 (-)
|
|
ATOM N3 NG2R61 -0.46 ! |
|
|
ATOM H3 HGP1 0.36 ! O13 =S11=O11
|
|
ATOM C4 CG2R63 0.50 ! |
|
|
ATOM O4 OG2D4 -0.45 ! H101-C10-H102
|
|
ATOM C5 CG2R62 -0.05 ! |
|
|
ATOM C6 CG2R62 0.17 ! | H81 H72 O4
|
|
ATOM H6 HGR62 0.17 ! | |(+) | ||
|
|
GROUP ! H91-C9 -N8 -C7 C4 H3
|
|
ATOM C7 CG324 0.14 ! | | / \ / \ /
|
|
ATOM H71 HGA2 0.09 ! H92 H82 H71 C5 N3
|
|
ATOM H72 HGA2 0.09 ! || |
|
|
ATOM N8 NG3P2 -0.30 ! H6-C6 C2
|
|
ATOM H81 HGP2 0.33 ! \ / \\
|
|
ATOM H82 HGP2 0.33 ! N1 O2
|
|
ATOM C9 CG324 0.14 ! \
|
|
ATOM H91 HGA2 0.09 ! \
|
|
ATOM H92 HGA2 0.09 ! \
|
|
GROUP
|
|
ATOM C10 CG321 -0.26
|
|
ATOM H101 HGA2 0.09
|
|
ATOM H102 HGA2 0.09
|
|
ATOM S11 SG3O1 0.73
|
|
ATOM O11 OG2P1 -0.55
|
|
ATOM O12 OG2P1 -0.55
|
|
ATOM O13 OG2P1 -0.55
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H71
|
|
BOND C7 H72 C7 N8 C9 C10 C9 H91
|
|
BOND C9 H92 C9 N8 C10 H101 C10 H102
|
|
BOND C10 S11 N8 H81 N8 H82 S11 O11
|
|
BOND S11 O12 S11 O13
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
DONO H81 N8
|
|
DONO H82 N8
|
|
ACCE O2 C2
|
|
ACCE O4 C4
|
|
ACCE O11 S11
|
|
ACCE O12 S11
|
|
ACCE O13 S11
|
|
IC C2 C6 *N1 CM 1.4092 120.25 179.27 121.24 1.4737
|
|
IC C6 N1 C2 N3 1.3693 120.25 -0.80 116.23 1.3679
|
|
IC N3 N1 *C2 O2 1.3679 116.23 179.82 123.16 1.2276
|
|
IC N1 C2 N3 C4 1.4092 116.23 0.64 125.99 1.3728
|
|
IC C4 C2 *N3 H3 1.3728 125.99 178.03 116.03 1.0032
|
|
IC C2 N3 C4 C5 1.3679 125.99 -0.23 116.70 1.4468
|
|
IC C5 N3 *C4 O4 1.4468 116.70 -176.68 118.55 1.2292
|
|
IC C5 N1 *C6 H6 1.3775 123.13 -176.95 115.81 1.0951
|
|
IC C6 C4 *C5 C7 1.3775 117.70 173.51 119.17 1.4753
|
|
IC C4 C5 C7 N8 1.4468 119.17 52.84 110.32 1.4923
|
|
IC N8 C5 *C7 H71 1.4923 110.32 117.05 109.87 1.1027
|
|
IC H71 C5 *C7 H72 1.1027 109.87 124.82 111.14 1.1061
|
|
IC C5 C7 N8 C9 1.4753 110.32 -172.08 117.99 1.5222
|
|
IC C9 C7 *N8 H81 1.5222 117.99 121.48 107.15 1.0143
|
|
IC C9 C7 *N8 H82 1.5222 117.99 -123.38 109.85 1.0070
|
|
IC C7 N8 C9 C10 1.4923 117.99 -68.84 115.06 1.5343
|
|
IC C10 N8 *C9 H91 1.5343 115.06 127.92 104.91 1.1036
|
|
IC C10 N8 *C9 H92 1.5343 115.06 -119.72 103.38 1.1061
|
|
IC N8 C9 C10 S11 1.5222 115.06 99.78 111.15 1.7917
|
|
IC S11 C9 *C10 H101 1.7917 111.15 114.84 109.22 1.1096
|
|
IC H101 C9 *C10 H102 1.1096 109.22 121.72 114.34 1.1058
|
|
IC C9 C10 S11 O11 1.5343 111.15 171.51 102.77 1.4448
|
|
IC O11 C10 *S11 O12 1.4448 102.77 120.38 104.37 1.4456
|
|
IC O11 C10 *S11 O13 1.4448 102.77 -120.04 101.76 1.4456
|
|
IC C6 N1 CM HM1 1.3693 121.24 -8.71 112.94 1.1139
|
|
IC HM1 N1 *CM HM2 1.1139 112.94 120.83 111.25 1.1153
|
|
IC HM1 N1 *CM HM3 1.1139 112.94 -120.27 111.18 1.1169
|
|
|
|
RESI BSTU 0.00 ! C8H13N3O4S2, 5-taurinomethyl-2-thiouracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.26
|
|
ATOM C2 CG2R63 0.29
|
|
ATOM S2 SG2D1 -0.22 ! O12 (-)
|
|
ATOM N3 NG2R61 -0.56 ! |
|
|
ATOM H3 HGP1 0.40 ! O13 =S11=O11
|
|
ATOM C4 CG2R63 0.39 ! |
|
|
ATOM O4 OG2D4 -0.41 ! H101-C10-H102
|
|
ATOM C5 CG2R62 -0.03 ! |
|
|
ATOM C6 CG2R62 0.18 ! | H81 H72 O4
|
|
ATOM H6 HGR62 0.22 ! | |(+) | ||
|
|
GROUP ! H91-C9 -N8 -C7 C4 H3
|
|
ATOM C7 CG324 0.14 ! | | / \ / \ /
|
|
ATOM H71 HGA2 0.09 ! H92 H82 H71 C5 N3
|
|
ATOM H72 HGA2 0.09 ! || |
|
|
ATOM N8 NG3P2 -0.30 ! H6-C6 C2
|
|
ATOM H81 HGP2 0.33 ! \ / \\
|
|
ATOM H82 HGP2 0.33 ! N1 S2
|
|
ATOM C9 CG324 0.14 ! \
|
|
ATOM H91 HGA2 0.09 ! \
|
|
ATOM H92 HGA2 0.09 ! \
|
|
GROUP
|
|
ATOM C10 CG321 -0.26
|
|
ATOM H101 HGA2 0.09
|
|
ATOM H102 HGA2 0.09
|
|
ATOM S11 SG3O1 0.73
|
|
ATOM O11 OG2P1 -0.55
|
|
ATOM O12 OG2P1 -0.55
|
|
ATOM O13 OG2P1 -0.55
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3
|
|
BOND N3 C4 N3 H3 C4 O4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H71
|
|
BOND C7 H72 C7 N8 C9 C10 C9 H91
|
|
BOND C9 H92 C9 N8 C10 H101 C10 H102
|
|
BOND C10 S11 N8 H81 N8 H82 S11 O11
|
|
BOND S11 O12 S11 O13
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 S2 C4 C5 N3 O4
|
|
DONO H3 N3
|
|
DONO H81 N8
|
|
DONO H82 N8
|
|
ACCE O4 C4
|
|
ACCE S2 C2
|
|
ACCE O11 S11
|
|
ACCE O12 S11
|
|
ACCE O13 S11
|
|
IC C2 C6 *N1 CM 1.4147 121.69 179.95 120.03 1.4725
|
|
IC C6 N1 C2 N3 1.3732 121.69 -0.50 113.48 1.3852
|
|
IC N3 N1 *C2 S2 1.3852 113.48 179.68 126.60 1.6528
|
|
IC N1 C2 N3 C4 1.4147 113.48 0.41 127.62 1.3764
|
|
IC C4 C2 *N3 H3 1.3764 127.62 -179.69 116.27 1.0046
|
|
IC C2 N3 C4 C5 1.3852 127.62 0.63 116.54 1.4415
|
|
IC C5 N3 *C4 O4 1.4415 116.54 -178.09 118.47 1.2311
|
|
IC C5 N1 *C6 H6 1.3772 123.28 -178.56 115.24 1.0930
|
|
IC C6 C4 *C5 C7 1.3772 117.37 175.54 116.90 1.4825
|
|
IC C4 C5 C7 N8 1.4415 116.90 58.69 109.04 1.5004
|
|
IC N8 C5 *C7 H71 1.5004 109.04 119.44 113.13 1.1014
|
|
IC H71 C5 *C7 H72 1.1014 113.13 124.46 109.58 1.1030
|
|
IC C5 C7 N8 C9 1.4825 109.04 92.83 122.18 1.5230
|
|
IC C9 C7 *N8 H81 1.5230 122.18 124.01 107.69 1.0072
|
|
IC C9 C7 *N8 H82 1.5230 122.18 -123.97 106.39 1.0131
|
|
IC C7 N8 C9 C10 1.5004 122.18 -64.75 116.44 1.5309
|
|
IC C10 N8 *C9 H91 1.5309 116.44 128.78 104.45 1.1047
|
|
IC C10 N8 *C9 H92 1.5309 116.44 -119.43 103.12 1.1069
|
|
IC N8 C9 C10 S11 1.5230 116.44 103.09 109.88 1.7849
|
|
IC S11 C9 *C10 H101 1.7849 109.88 114.42 109.60 1.1100
|
|
IC H101 C9 *C10 H102 1.1100 109.60 122.64 114.64 1.1055
|
|
IC C9 C10 S11 O11 1.5309 109.88 176.32 103.14 1.4419
|
|
IC O11 C10 *S11 O12 1.4419 103.14 120.44 103.92 1.4426
|
|
IC O11 C10 *S11 O13 1.4419 103.14 -120.38 101.82 1.4426
|
|
IC C6 N1 CM HM1 1.3732 120.03 0.93 112.47 1.1144
|
|
IC HM1 N1 *CM HM2 1.1144 112.47 119.33 111.08 1.1156
|
|
IC HM1 N1 *CM HM3 1.1144 112.47 -120.57 111.55 1.1150
|
|
|
|
RESI BGAU 1.00 ! C17H28N3O1S1, geranylated 5-methylaminomethyl-2-thiouracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.25 ! H93 H82 H72 O4
|
|
ATOM C2 CG2R64 0.41 ! | |(+) | ||
|
|
ATOM S2 SG311 -0.14 ! H92-C9 -N8 -C7 C4
|
|
ATOM N3 NG2R62 -0.56 ! | | / \ / \
|
|
ATOM C4 CG2R63 0.53 ! H91 H81 H71 C5 N3 C23 C29
|
|
ATOM O4 OG2D4 -0.53 ! || || | |
|
|
ATOM C5 CG2R62 -0.04 ! H6-C6 C2 C20 C22 C25 C27
|
|
ATOM C6 CG2R62 0.24 ! \ / \ / \ // \ / \ // \
|
|
ATOM H6 HGR62 0.14 ! N1 S2 C21 C24 C26 C28
|
|
ATOM C20 CG321 0.02 ! \
|
|
ATOM H201 HGA2 0.09 ! \
|
|
ATOM H202 HGA2 0.09 ! \
|
|
GROUP
|
|
ATOM C7 CG324 0.20
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
ATOM N8 NG3P2 -0.52
|
|
ATOM H81 HGP2 0.38
|
|
ATOM H82 HGP2 0.38
|
|
ATOM C9 CG334 0.11
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
GROUP
|
|
ATOM C21 CG2D1 -0.15
|
|
ATOM H21 HGA4 0.15
|
|
ATOM C22 CG2D1 -0.00
|
|
GROUP
|
|
ATOM C23 CG331 -0.27
|
|
ATOM H231 HGA3 0.09
|
|
ATOM H232 HGA3 0.09
|
|
ATOM H233 HGA3 0.09
|
|
GROUP
|
|
ATOM C24 CG321 -0.18
|
|
ATOM H241 HGA2 0.09
|
|
ATOM H242 HGA2 0.09
|
|
GROUP
|
|
ATOM C25 CG321 -0.18
|
|
ATOM H251 HGA2 0.09
|
|
ATOM H252 HGA2 0.09
|
|
GROUP
|
|
ATOM C26 CG2D1 -0.15
|
|
ATOM H26 HGA4 0.15
|
|
ATOM C27 CG2D1 -0.00
|
|
GROUP
|
|
ATOM C28 CG331 -0.27
|
|
ATOM H281 HGA3 0.09
|
|
ATOM H282 HGA3 0.09
|
|
ATOM H283 HGA3 0.09
|
|
GROUP
|
|
ATOM C29 CG331 -0.27
|
|
ATOM H291 HGA3 0.09
|
|
ATOM H292 HGA3 0.09
|
|
ATOM H293 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3 S2 C20
|
|
BOND N3 C4 C4 O4 C4 C5 C5 C6 C5 C7
|
|
BOND C6 H6 C7 H71 C7 H72 C7 N8 N8 H81
|
|
BOND N8 H82 N8 C9 C9 H91 C9 H92 C9 H93
|
|
BOND C20 H201 C20 H202 C20 C21 C21 H21 C21 C22
|
|
BOND C22 C23 C22 C24 C23 H231 C23 H232 C23 H233
|
|
BOND C24 H241 C24 H242 C24 C25 C25 H251 C25 H252
|
|
BOND C25 C26 C26 H26 C26 C27 C27 C28 C27 C29
|
|
BOND C28 H281 C28 H282 C28 H283 C29 H291 C29 H292
|
|
BOND C29 H293
|
|
BOND CM N1
|
|
IMPR C4 C5 N3 O4
|
|
DONO H81 N8
|
|
DONO H82 N8
|
|
ACCE N3
|
|
ACCE O4 C4
|
|
IC C6 C2 *N1 CM 1.3585 118.86 179.52 120.25 1.4759
|
|
IC C6 N1 C2 S2 1.3585 118.86 -179.07 123.21 1.7530
|
|
IC S2 N1 *C2 N3 1.7530 123.21 177.61 119.48 1.3547
|
|
IC N1 C2 N3 C4 1.4155 119.48 1.61 122.17 1.3523
|
|
IC C2 N3 C4 C5 1.3547 122.17 -1.30 119.36 1.4458
|
|
IC C5 N3 *C4 O4 1.4458 119.36 -176.18 120.88 1.2278
|
|
IC C5 N1 *C6 H6 1.3697 122.79 179.68 115.50 1.0911
|
|
IC N1 C2 S2 C20 1.4155 123.21 175.47 106.58 1.8348
|
|
IC C2 S2 C20 C21 1.7530 106.58 83.57 109.74 1.5139
|
|
IC C21 S2 *C20 H201 1.5139 109.74 118.82 108.76 1.1128
|
|
IC H201 S2 *C20 H202 1.1128 108.76 115.12 110.37 1.1098
|
|
IC C6 C4 *C5 C7 1.3697 117.33 179.36 117.70 1.4808
|
|
IC C4 C5 C7 N8 1.4458 117.70 56.50 107.48 1.5030
|
|
IC N8 C5 *C7 H71 1.5030 107.48 -116.62 110.50 1.1060
|
|
IC H71 C5 *C7 H72 1.1060 110.50 -125.55 112.02 1.1039
|
|
IC C5 C7 N8 C9 1.4808 107.48 178.84 116.65 1.5031
|
|
IC C9 C7 *N8 H81 1.5031 116.65 -127.34 110.42 1.0104
|
|
IC H81 C7 *N8 H82 1.0104 110.42 -110.98 104.42 1.0261
|
|
IC C7 N8 C9 H91 1.5030 116.65 -65.05 107.18 1.1115
|
|
IC H91 N8 *C9 H92 1.1115 107.18 120.41 107.19 1.1115
|
|
IC H91 N8 *C9 H93 1.1115 107.18 -119.70 107.47 1.1113
|
|
IC S2 C20 C21 C22 1.8348 109.74 -126.39 128.95 1.3507
|
|
IC C22 C20 *C21 H21 1.3507 128.95 -179.08 113.64 1.1001
|
|
IC C20 C21 C22 C24 1.5139 128.95 179.95 119.53 1.5137
|
|
IC C24 C21 *C22 C23 1.5137 119.53 178.95 123.81 1.5098
|
|
IC C21 C22 C23 H231 1.3507 123.81 -119.00 110.55 1.1109
|
|
IC H231 C22 *C23 H232 1.1109 110.55 121.00 114.77 1.1089
|
|
IC H231 C22 *C23 H233 1.1109 110.55 -118.53 110.53 1.1117
|
|
IC C21 C22 C24 C25 1.3507 119.53 105.76 113.64 1.5520
|
|
IC C25 C22 *C24 H241 1.5520 113.64 -121.76 111.70 1.1155
|
|
IC H241 C22 *C24 H242 1.1155 111.70 -116.60 108.82 1.1130
|
|
IC C22 C24 C25 C26 1.5137 113.64 176.65 112.00 1.5132
|
|
IC C26 C24 *C25 H251 1.5132 112.00 -123.62 109.51 1.1125
|
|
IC H251 C24 *C25 H252 1.1125 109.51 -115.31 108.89 1.1138
|
|
IC C24 C25 C26 C27 1.5520 112.00 -96.28 127.68 1.3490
|
|
IC C27 C25 *C26 H26 1.3490 127.68 178.01 114.72 1.1001
|
|
IC C25 C26 C27 C28 1.5132 127.68 179.63 120.94 1.5053
|
|
IC C28 C26 *C27 C29 1.5053 120.94 -178.12 124.91 1.5051
|
|
IC C26 C27 C28 H281 1.3490 120.94 121.58 110.72 1.1111
|
|
IC H281 C27 *C28 H282 1.1111 110.72 118.95 110.26 1.1105
|
|
IC H281 C27 *C28 H283 1.1111 110.72 -120.68 113.44 1.1122
|
|
IC C26 C27 C29 H291 1.3490 124.91 -115.90 110.65 1.1109
|
|
IC H291 C27 *C29 H292 1.1109 110.65 121.13 113.88 1.1115
|
|
IC H291 C27 *C29 H293 1.1109 110.65 -118.68 110.17 1.1107
|
|
IC C6 N1 CM HM1 1.3585 120.89 -121.70 111.75 1.1148
|
|
IC HM1 N1 *CM HM2 1.1148 111.75 120.26 113.05 1.1147
|
|
IC HM1 N1 *CM HM3 1.1148 111.75 -119.94 111.13 1.1162
|
|
|
|
RESI BGCU 0.00 ! C18H27N3O3S1, geranylated 5-carboxymethylaminomethyl-2-thiouracil, yxu
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.25 ! O11 O12 (-)
|
|
ATOM C2 CG2R64 0.41 ! \\ /
|
|
ATOM S2 SG311 -0.14 ! C10
|
|
ATOM N3 NG2R62 -0.56 ! | H82 H72 O4
|
|
ATOM C4 CG2R63 0.53 ! | |(+) | ||
|
|
ATOM O4 OG2D4 -0.53 ! H92-C9 -N8 -C7 C4
|
|
ATOM C5 CG2R62 -0.04 ! | | / \ / \
|
|
ATOM C6 CG2R62 0.24 ! H91 H81 H71 C5 N3 C23 C29
|
|
ATOM H6 HGR62 0.14 ! || || | |
|
|
ATOM C20 CG321 0.02 ! H6-C6 C2 C20 C22 C25 C27
|
|
ATOM H201 HGA2 0.09 ! \ / \ / \ // \ / \ // \
|
|
ATOM H202 HGA2 0.09 ! N1 S2 C21 C24 C26 C28
|
|
GROUP ! \
|
|
ATOM C7 CG324 0.04 ! \
|
|
ATOM H71 HGA2 0.09 ! \
|
|
ATOM H72 HGA2 0.09
|
|
ATOM N8 NG3P2 -0.34
|
|
ATOM H81 HGP2 0.34
|
|
ATOM H82 HGP2 0.34
|
|
ATOM C9 CG324 -0.01
|
|
ATOM H91 HGA2 0.09
|
|
ATOM H92 HGA2 0.09
|
|
ATOM C10 CG2O3 0.59
|
|
ATOM O11 OG2D2 -0.66
|
|
ATOM O12 OG2D2 -0.66
|
|
GROUP ! !! PATCH 5UHG for the non-ionic tautomer
|
|
ATOM C21 CG2D1 -0.15
|
|
ATOM H21 HGA4 0.15
|
|
ATOM C22 CG2D1 -0.00
|
|
GROUP
|
|
ATOM C23 CG331 -0.27
|
|
ATOM H231 HGA3 0.09
|
|
ATOM H232 HGA3 0.09
|
|
ATOM H233 HGA3 0.09
|
|
GROUP
|
|
ATOM C24 CG321 -0.18
|
|
ATOM H241 HGA2 0.09
|
|
ATOM H242 HGA2 0.09
|
|
GROUP
|
|
ATOM C25 CG321 -0.18
|
|
ATOM H251 HGA2 0.09
|
|
ATOM H252 HGA2 0.09
|
|
GROUP
|
|
ATOM C26 CG2D1 -0.15
|
|
ATOM H26 HGA4 0.15
|
|
ATOM C27 CG2D1 -0.00
|
|
GROUP
|
|
ATOM C28 CG331 -0.27
|
|
ATOM H281 HGA3 0.09
|
|
ATOM H282 HGA3 0.09
|
|
ATOM H283 HGA3 0.09
|
|
GROUP
|
|
ATOM C29 CG331 -0.27
|
|
ATOM H291 HGA3 0.09
|
|
ATOM H292 HGA3 0.09
|
|
ATOM H293 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3 S2 C20
|
|
BOND N3 C4 C4 O4 C4 C5 C5 C6 C5 C7
|
|
BOND C6 H6 C7 H71 C7 H72 C7 N8 N8 H81
|
|
BOND N8 H82 N8 C9 C9 H91 C9 H92 C9 C10
|
|
BOND C10 O11 C10 O12
|
|
BOND C20 H201 C20 H202 C20 C21 C21 H21 C21 C22
|
|
BOND C22 C23 C22 C24 C23 H231 C23 H232 C23 H233
|
|
BOND C24 H241 C24 H242 C24 C25 C25 H251 C25 H252
|
|
BOND C25 C26 C26 H26 C26 C27 C27 C28 C27 C29
|
|
BOND C28 H281 C28 H282 C28 H283 C29 H291 C29 H292
|
|
BOND C29 H293
|
|
BOND CM N1
|
|
IMPR C4 C5 N3 O4 C10 O11 O12 C9
|
|
DONO H81 N8
|
|
DONO H82 N8
|
|
ACCE O4 C4
|
|
ACCE N3
|
|
ACCE O11 C10
|
|
ACCE O12 C10
|
|
IC C6 C2 *N1 CM 1.3588 118.51 179.28 119.98 1.4734
|
|
IC C6 N1 C2 S2 1.3588 118.51 -177.38 123.69 1.7532
|
|
IC S2 N1 *C2 N3 1.7532 123.69 177.74 119.39 1.3526
|
|
IC N1 C2 N3 C4 1.4181 119.39 2.24 122.51 1.3566
|
|
IC C2 N3 C4 C5 1.3526 122.51 -5.17 119.10 1.4495
|
|
IC C5 N3 *C4 O4 1.4495 119.10 179.70 120.42 1.2264
|
|
IC C5 N1 *C6 H6 1.3712 123.46 178.12 115.93 1.0930
|
|
IC N1 C2 S2 C20 1.4181 123.69 145.98 104.90 1.8366
|
|
IC C2 S2 C20 C21 1.7532 104.90 98.82 110.66 1.5099
|
|
IC C21 S2 *C20 H201 1.5099 110.66 118.43 108.25 1.1130
|
|
IC H201 S2 *C20 H202 1.1130 108.25 114.54 110.72 1.1101
|
|
IC C6 C4 *C5 C7 1.3712 116.82 -179.66 119.43 1.4817
|
|
IC C4 C5 C7 N8 1.4495 119.43 76.65 107.28 1.4927
|
|
IC N8 C5 *C7 H71 1.4927 107.28 -118.70 112.37 1.1043
|
|
IC H71 C5 *C7 H72 1.1043 112.37 -126.03 111.11 1.1048
|
|
IC C5 C7 N8 C9 1.4817 107.28 -99.83 120.72 1.5396
|
|
IC C9 C7 *N8 H81 1.5396 120.72 -115.73 110.41 1.0245
|
|
IC H81 C7 *N8 H82 1.0245 110.41 -115.49 112.30 1.0035
|
|
IC C7 N8 C9 C10 1.4927 120.72 -134.44 109.01 1.5346
|
|
IC C10 N8 *C9 H91 1.5346 109.01 119.39 106.96 1.0951
|
|
IC H91 N8 *C9 H92 1.0951 106.96 120.02 106.59 1.0946
|
|
IC N8 C9 C10 O11 1.5396 109.01 -179.98 115.32 1.2543
|
|
IC O11 C9 *C10 O12 1.2543 115.32 179.91 116.27 1.2607
|
|
IC S2 C20 C21 C22 1.8366 110.66 -117.80 129.10 1.3597
|
|
IC C22 C20 *C21 H21 1.3597 129.10 179.33 113.90 1.0970
|
|
IC C20 C21 C22 C24 1.5099 129.10 -178.06 119.52 1.5138
|
|
IC C24 C21 *C22 C23 1.5138 119.52 -179.89 123.44 1.5043
|
|
IC C21 C22 C23 H231 1.3597 123.44 -127.52 111.34 1.1113
|
|
IC H231 C22 *C23 H232 1.1113 111.34 121.80 114.77 1.1103
|
|
IC H231 C22 *C23 H233 1.1113 111.34 -118.73 109.94 1.1133
|
|
IC C21 C22 C24 C25 1.3597 119.52 101.49 113.10 1.5525
|
|
IC C25 C22 *C24 H241 1.5525 113.10 -122.04 111.55 1.1140
|
|
IC H241 C22 *C24 H242 1.1140 111.55 -116.79 108.85 1.1127
|
|
IC C22 C24 C25 C26 1.5138 113.10 179.44 114.49 1.5177
|
|
IC C26 C24 *C25 H251 1.5177 114.49 -124.42 108.33 1.1118
|
|
IC H251 C24 *C25 H252 1.1118 108.33 -114.11 108.37 1.1127
|
|
IC C24 C25 C26 C27 1.5525 114.49 -105.53 128.09 1.3477
|
|
IC C27 C25 *C26 H26 1.3477 128.09 178.60 114.24 1.0999
|
|
IC C25 C26 C27 C28 1.5177 128.09 -176.34 121.27 1.5087
|
|
IC C28 C26 *C27 C29 1.5087 121.27 179.04 125.04 1.5055
|
|
IC C26 C27 C28 H281 1.3477 121.27 121.41 110.24 1.1121
|
|
IC H281 C27 *C28 H282 1.1121 110.24 118.68 110.79 1.1102
|
|
IC H281 C27 *C28 H283 1.1121 110.24 -120.19 113.22 1.1119
|
|
IC C26 C27 C29 H291 1.3477 125.04 -116.32 110.69 1.1111
|
|
IC H291 C27 *C29 H292 1.1111 110.69 121.25 113.64 1.1102
|
|
IC H291 C27 *C29 H293 1.1111 110.69 -118.66 110.30 1.1107
|
|
IC C6 N1 CM HM1 1.3588 121.51 -121.12 111.50 1.1151
|
|
IC HM1 N1 *CM HM2 1.1151 111.50 120.00 112.74 1.1142
|
|
IC HM1 N1 *CM HM3 1.1151 111.50 -119.96 111.57 1.1147
|
|
|
|
!!***cytosines***
|
|
|
|
RESI B2SC 0.00 ! C5H7N3S1, 2-thiocytosine, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.21 ! H42 H41
|
|
ATOM C2 CG2R63 0.31 ! \ /
|
|
ATOM S2 SG2D1 -0.18 ! N4
|
|
ATOM N3 NG2R62 -0.77 ! |
|
|
ATOM C4 CG2R64 0.48 ! C4
|
|
ATOM N4 NG2S3 -0.69 ! / \\
|
|
ATOM H41 HGP4 0.36 ! H5-C5 N3
|
|
ATOM H42 HGP4 0.36 ! || |
|
|
ATOM C5 CG2R61 -0.13 ! H6-C6 C2
|
|
ATOM H5 HGR62 0.14 ! \ / \\
|
|
ATOM C6 CG2R61 0.11 ! N1 S2
|
|
ATOM H6 HGR62 0.22 ! \
|
|
GROUP ! \
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 S2 C2 N3
|
|
BOND N3 C4 C4 C5 C4 N4 N4 H41
|
|
BOND N4 H42 C5 H5 C5 C6 C6 H6
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 S2 C4 C5 N3 N4 N4 H41 H42 C4
|
|
DONO H41 N4
|
|
DONO H42 N4
|
|
ACCE N3
|
|
ACCE S2 C2
|
|
IC C6 C2 *N1 CM 1.4287 98.10 180.00 113.73 1.4813
|
|
IC C6 N1 C2 N3 1.4287 98.10 -68.59 116.10 1.3713
|
|
IC N3 N1 *C2 S2 1.3713 116.10 180.00 121.94 1.6586
|
|
IC N1 C2 N3 C4 1.4417 116.10 47.59 114.13 1.3478
|
|
IC C2 N3 C4 N4 1.3713 114.13 174.70 117.63 1.3293
|
|
IC N4 N3 *C4 C5 1.3293 117.63 -179.90 121.22 1.4075
|
|
IC N3 C4 N4 H41 1.3478 117.63 -178.93 124.01 0.9895
|
|
IC H41 C4 *N4 H42 0.9895 124.01 178.71 114.83 0.9963
|
|
IC C6 C4 *C5 H5 1.4351 114.09 -171.19 122.37 1.0715
|
|
IC C5 N1 *C6 H6 1.4351 119.29 180.00 111.74 1.0801
|
|
IC C6 N1 CM HM1 1.4287 110.94 46.17 115.47 1.1114
|
|
IC HM1 N1 *CM HM2 1.1114 115.47 120.21 109.86 1.1158
|
|
IC HM1 N1 *CM HM3 1.1114 115.47 -122.39 110.79 1.1141
|
|
|
|
RESI B5MC 0.00 ! C6H9N3O1, 5-Methylcytosine yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.12 ! H42 H41
|
|
ATOM C2 CG2R63 0.50 ! \ /
|
|
ATOM O2 OG2D4 -0.45 ! N4
|
|
ATOM N3 NG2R62 -0.79 ! |
|
|
ATOM C4 CG2R64 0.62 ! H51 C4
|
|
ATOM N4 NG2S3 -0.65 ! \ / \\
|
|
ATOM H41 HGP4 0.32 ! H52--CM5-C5 N3
|
|
ATOM H42 HGP4 0.32 ! / || |
|
|
ATOM C5 CG2R62 0.04 ! H53 H6-C6 C2
|
|
ATOM C6 CG2R62 0.02 ! \ / \\
|
|
ATOM H6 HGR62 0.19 ! N1 O2
|
|
ATOM CM5 CG331 -0.21 ! \
|
|
ATOM H51 HGA3 0.07 ! \
|
|
ATOM H52 HGA3 0.07 ! \
|
|
ATOM H53 HGA3 0.07
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 C4 C5 C4 N4 N4 H41
|
|
BOND N4 H42 C5 C6 C5 CM5 CM5 H51
|
|
BOND CM5 H52 CM5 H53 C6 H6
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 N4 N4 H41 H42 C4
|
|
DONO H41 N4
|
|
DONO H42 N4
|
|
ACCE O2 C2
|
|
ACCE N3
|
|
IC C2 C6 *N1 CM 1.4259 119.73 180.00 121.16 1.4732
|
|
IC C6 N1 C2 N3 1.3647 119.73 0.00 119.03 1.3604
|
|
IC N3 N1 *C2 O2 1.3604 119.03 180.00 119.10 1.2297
|
|
IC N1 C2 N3 C4 1.4259 119.03 0.00 121.21 1.3400
|
|
IC C2 N3 C4 C5 1.3604 121.21 0.00 121.30 1.4511
|
|
IC C5 N3 *C4 N4 1.4511 121.30 180.00 117.23 1.3380
|
|
IC N3 C4 N4 H41 1.3400 117.23 180.00 123.62 0.9926
|
|
IC H41 C4 *N4 H42 0.9926 123.62 180.00 115.47 0.9969
|
|
IC C5 N1 *C6 H6 1.3691 122.06 180.00 116.64 1.0891
|
|
IC C6 C4 *C5 CM5 1.3691 116.67 180.00 121.46 1.5026
|
|
IC C4 C5 CM5 H51 1.4511 121.46 180.00 111.45 1.1127
|
|
IC H51 C5 *CM5 H52 1.1127 111.45 119.83 110.93 1.1131
|
|
IC H51 C5 *CM5 H53 1.1127 111.45 -119.83 110.93 1.1131
|
|
IC C6 N1 CM HM1 1.3647 121.16 0.00 112.91 1.1117
|
|
IC HM1 N1 *CM HM2 1.1117 112.91 120.78 110.68 1.1160
|
|
IC HM1 N1 *CM HM3 1.1117 112.91 -120.78 110.68 1.1160
|
|
|
|
RESI BHMC 0.00 ! C6H9N3O2, 5-hydroxymethylcytosine 5-(hydroxymethyl)cytidine, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.12 ! H7O H42 H41
|
|
ATOM C2 CG2R63 0.50 ! \ \ /
|
|
ATOM O2 OG2D4 -0.45 ! O7 N4
|
|
ATOM N3 NG2R62 -0.79 ! \ |
|
|
ATOM C4 CG2R64 0.62 ! H71-C7 C4
|
|
ATOM N4 NG2S3 -0.65 ! / \ / \\
|
|
ATOM H41 HGP4 0.32 ! H72 C5 N3
|
|
ATOM H42 HGP4 0.32 ! || |
|
|
ATOM C5 CG2R62 0.04 ! H6-C6 C2
|
|
ATOM C6 CG2R62 0.02 ! \ / \\
|
|
ATOM H6 HGR62 0.19 ! N1 O2
|
|
GROUP ! \
|
|
ATOM C7 CG321 0.05 ! \
|
|
ATOM H71 HGA2 0.09 ! \
|
|
ATOM H72 HGA2 0.09
|
|
ATOM O7 OG311 -0.65
|
|
ATOM H7O HGP1 0.42
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 C4 C5 C4 N4 N4 H41
|
|
BOND N4 H42 C5 C7 C5 C6 C6 H6
|
|
BOND C7 H71 C7 H72 C7 O7 O7 H7O
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 N4 N4 H41 H42 C4
|
|
DONO H41 N4
|
|
DONO H42 N4
|
|
DONO H7O O7
|
|
ACCE O2 C2
|
|
ACCE N3
|
|
ACCE O7
|
|
IC C2 C6 *N1 CM 1.4229 119.42 178.85 121.34 1.4744
|
|
IC C6 N1 C2 N3 1.3634 119.42 -1.40 119.17 1.3572
|
|
IC N3 N1 *C2 O2 1.3572 119.17 -179.96 118.97 1.2299
|
|
IC N1 C2 N3 C4 1.4229 119.17 -0.04 121.15 1.3372
|
|
IC C2 N3 C4 C5 1.3572 121.15 2.10 121.45 1.4433
|
|
IC C5 N3 *C4 N4 1.4433 121.45 -179.64 116.98 1.3321
|
|
IC N3 C4 N4 H41 1.3372 116.98 165.97 121.08 0.9953
|
|
IC H41 C4 *N4 H42 0.9953 121.08 -164.57 115.30 0.9949
|
|
IC C5 N1 *C6 H6 1.3689 122.22 -179.73 116.41 1.0899
|
|
IC C6 C4 *C5 C7 1.3689 116.53 178.87 121.24 1.4975
|
|
IC C4 C5 C7 O7 1.4433 121.24 66.48 110.49 1.4253
|
|
IC O7 C5 *C7 H71 1.4253 110.49 -121.88 108.70 1.1147
|
|
IC H71 C5 *C7 H72 1.1147 108.70 -118.23 108.84 1.1149
|
|
IC C5 C7 O7 H7O 1.4975 110.49 175.67 108.59 0.9640
|
|
IC C6 N1 CM HM1 1.3634 121.34 1.46 112.94 1.1126
|
|
IC HM1 N1 *CM HM2 1.1126 112.94 120.72 110.67 1.1148
|
|
IC HM1 N1 *CM HM3 1.1126 112.94 -120.84 110.72 1.1149
|
|
|
|
RESI B5FC 0.00 ! C6H7N3O2, 5-formylcytosine, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.08 ! H42 H41
|
|
ATOM C2 CG2R63 0.62 ! \ /
|
|
ATOM O2 OG2D4 -0.47 ! N4
|
|
ATOM N3 NG2R62 -0.83 ! |
|
|
ATOM C4 CG2R64 0.61 ! O7 C4
|
|
ATOM N4 NG2S3 -0.75 ! || / \\
|
|
ATOM H41 HGP4 0.37 ! H7-C7 -C5 N3
|
|
ATOM H42 HGP4 0.37 ! || |
|
|
ATOM C5 CG2R62 0.04 ! H6-C6 C2
|
|
ATOM C6 CG2R62 0.15 ! \ / \\
|
|
ATOM H6 HGR62 0.17 ! N1 O2
|
|
ATOM C7 CG2O4 0.17 ! \
|
|
ATOM H7 HGR52 0.08 ! \
|
|
ATOM O7 OG2D1 -0.45 ! \
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 C4 C5 C4 N4 N4 H41
|
|
BOND N4 H42 C5 C7 C5 C6 C6 H6
|
|
BOND C7 H7 C7 O7
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 N4 N4 H41 H42 C4
|
|
IMPR C7 C5 O7 H7
|
|
DONO H41 N4
|
|
DONO H42 N4
|
|
ACCE O2 C2
|
|
ACCE N3
|
|
ACCE O7 C7
|
|
IC C2 C6 *N1 CM 1.4259 119.16 180.00 121.48 1.4752
|
|
IC C6 N1 C2 N3 1.3647 119.16 0.00 119.02 1.3623
|
|
IC N3 N1 *C2 O2 1.3623 119.02 180.00 119.08 1.2297
|
|
IC N1 C2 N3 C4 1.4259 119.02 0.00 121.26 1.3337
|
|
IC C2 N3 C4 C5 1.3623 121.26 0.00 121.23 1.4322
|
|
IC C5 N3 *C4 N4 1.4322 121.23 180.00 116.05 1.3323
|
|
IC N3 C4 N4 H41 1.3337 116.05 180.00 126.01 0.9938
|
|
IC H41 C4 *N4 H42 0.9938 126.01 180.00 113.23 0.9977
|
|
IC C5 N1 *C6 H6 1.3655 121.97 180.00 117.26 1.0926
|
|
IC C6 C4 *C5 C7 1.3655 117.34 180.00 123.77 1.4568
|
|
IC C4 C5 C7 O7 1.4322 123.77 180.00 124.76 1.2132
|
|
IC O7 C5 *C7 H7 1.2132 124.76 180.00 116.83 1.1107
|
|
IC C6 N1 CM HM1 1.3647 121.48 0.00 112.77 1.1128
|
|
IC HM1 N1 *CM HM2 1.1128 112.77 120.63 110.78 1.1150
|
|
IC HM1 N1 *CM HM3 1.1128 112.77 -120.63 110.78 1.1150
|
|
|
|
RESI B4MC 0.00 ! C6H9N3O1, N4-methylcytosine yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.12 ! H41 H42 H43
|
|
ATOM C2 CG2R63 0.52 ! \ | /
|
|
ATOM O2 OG2D4 -0.49 ! CM4 H4
|
|
ATOM N3 NG2R62 -0.67 ! \ /
|
|
ATOM C4 CG2R64 0.64 ! N4
|
|
ATOM N4 NG311 -0.52 ! |
|
|
ATOM H4 HGPAM1 0.32 ! C4
|
|
ATOM C5 CG2R62 -0.05 ! / \\
|
|
ATOM H5 HGR62 0.02 ! H5-C5 N3
|
|
ATOM C6 CG2R62 0.06 ! || |
|
|
ATOM H6 HGR62 0.16 ! H6-C6 C2
|
|
ATOM CM4 CG331 -0.14 ! \ / \\
|
|
ATOM H41 HGA3 0.09 ! N1 O2
|
|
ATOM H42 HGA3 0.09 ! \
|
|
ATOM H43 HGA3 0.09 ! \
|
|
GROUP ! \
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 C4 C5 C4 N4 N4 H4
|
|
BOND N4 CM4 CM4 H41 CM4 H42 CM4 H43
|
|
BOND C5 H5 C5 C6 C6 H6
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 N4 ! N4 C4 CM4 H4
|
|
DONO H4 N4
|
|
ACCE O2 C2
|
|
ACCE N3
|
|
IC C2 C6 *N1 CM 1.4259 119.54 179.90 121.33 1.4735
|
|
IC C6 N1 C2 N3 1.3631 119.54 -0.04 119.19 1.3606
|
|
IC N3 N1 *C2 O2 1.3606 119.19 179.91 119.01 1.2300
|
|
IC N1 C2 N3 C4 1.4259 119.19 -0.19 121.15 1.3481
|
|
IC C2 N3 C4 N4 1.3606 121.15 179.51 117.18 1.3622
|
|
IC N4 N3 *C4 C5 1.3622 117.18 -179.11 120.60 1.4355
|
|
IC N3 C4 N4 CM4 1.3481 117.18 -165.97 127.51 1.4815
|
|
IC CM4 C4 *N4 H4 1.4815 127.51 160.82 115.37 1.0184
|
|
IC C6 C4 *C5 H5 1.3664 117.91 -179.72 122.07 1.0893
|
|
IC C5 N1 *C6 H6 1.3664 121.61 179.94 116.87 1.0912
|
|
IC C4 N4 CM4 H41 1.3622 127.51 -157.50 110.39 1.1132
|
|
IC H41 N4 *CM4 H42 1.1132 110.39 119.55 111.76 1.1119
|
|
IC H41 N4 *CM4 H43 1.1132 110.39 -119.48 110.76 1.1127
|
|
IC C6 N1 CM HM1 1.3631 121.33 120.82 110.72 1.1155
|
|
IC HM1 N1 *CM HM2 1.1155 110.72 118.60 110.79 1.1151
|
|
IC HM1 N1 *CM HM3 1.1155 110.72 -120.70 112.86 1.1128
|
|
|
|
RESI B4AC 0.00 ! C7H9N3O2, N4-acetylcytosine ! adjusted, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.11 ! H82
|
|
ATOM C2 CG2R63 0.52 ! |
|
|
ATOM O2 OG2D4 -0.54 ! H81-C8 -H83
|
|
ATOM N3 NG2R62 -0.79 ! |
|
|
ATOM C4 CG2R64 0.65 ! C7 H4
|
|
ATOM N4 NG2S1 -0.63 ! // \ /
|
|
ATOM H4 HGP1 0.37 ! O7 N4
|
|
ATOM C5 CG2R62 -0.08 ! |
|
|
ATOM H5 HGR62 0.12 ! C4
|
|
ATOM C6 CG2R62 0.14 ! / \\
|
|
ATOM H6 HGR62 0.20 ! H5-C5 N3
|
|
ATOM C7 CG2O1 0.59 ! || |
|
|
ATOM O7 OG2D1 -0.50 ! H6-C6 C2
|
|
ATOM C8 CG331 -0.21 ! \ / \\
|
|
ATOM H81 HGA3 0.09 ! N1 O2
|
|
ATOM H82 HGA3 0.09 ! \
|
|
ATOM H83 HGA3 0.09 ! \
|
|
GROUP ! \
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 C4 C5 C4 N4 N4 H4
|
|
BOND N4 C7 C7 C8 C7 O7 C8 H81
|
|
BOND C8 H82 C8 H83 C5 C6 C5 H5
|
|
BOND C6 H6
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 O2 C4 C5 N3 N4 C7 C8 N4 O7
|
|
DONO H4 N4
|
|
ACCE O2 C2
|
|
ACCE N3
|
|
ACCE O7
|
|
IC C2 C6 *N1 CM 1.4233 119.16 -179.41 121.57 1.4755
|
|
IC C6 N1 C2 N3 1.3607 119.16 0.51 118.98 1.3582
|
|
IC N3 N1 *C2 O2 1.3582 118.98 180.00 119.06 1.2278
|
|
IC N1 C2 N3 C4 1.4233 118.98 1.15 121.36 1.3420
|
|
IC C2 N3 C4 N4 1.3582 121.36 -176.54 116.21 1.3675
|
|
IC N4 N3 *C4 C5 1.3675 116.21 173.95 120.81 1.4147
|
|
IC N3 C4 N4 C7 1.3420 116.21 -141.03 131.23 1.3252
|
|
IC C7 C4 *N4 H4 1.3252 131.23 164.66 108.87 0.9893
|
|
IC C6 C4 *C5 H5 1.3686 117.94 -178.25 121.19 1.0849
|
|
IC C5 N1 *C6 H6 1.3686 121.70 179.13 116.35 1.0915
|
|
IC C4 N4 C7 O7 1.3675 131.23 177.98 119.14 1.2178
|
|
IC O7 N4 *C7 C8 1.2178 119.14 -178.94 120.78 1.4854
|
|
IC N4 C7 C8 H81 1.3252 120.78 163.58 108.55 1.1117
|
|
IC H81 C7 *C8 H82 1.1117 108.55 118.63 110.45 1.1083
|
|
IC H81 C7 *C8 H83 1.1117 108.55 -118.68 110.77 1.1103
|
|
IC C6 N1 CM HM1 1.3607 121.57 120.51 110.55 1.1153
|
|
IC HM1 N1 *CM HM2 1.1153 110.55 117.99 110.57 1.1160
|
|
IC HM1 N1 *CM HM3 1.1153 110.55 -121.03 113.21 1.1115
|
|
|
|
RESI B3MC 1.00 ! C6H10N3O1, protonated N3-methylcytosine yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.11 ! H42 H41
|
|
ATOM C2 CG2R63 0.55 ! \ /
|
|
ATOM O2 OG2D4 -0.33 ! (+) N4 H31
|
|
ATOM N3 NG2P1 -0.35 ! || /
|
|
ATOM C4 CG2R64 0.68 ! C4 CN3-H32
|
|
ATOM N4 NG2P1 -0.76 ! / \ / \
|
|
ATOM H41 HGP2 0.39 ! H5-C5 N3 H33
|
|
ATOM H42 HGP2 0.39 ! || |
|
|
ATOM C5 CG2R62 -0.18 ! H6-C6 C2
|
|
ATOM H5 HGR62 0.09 ! \ / \\
|
|
ATOM C6 CG2R62 0.16 ! N1 O2
|
|
ATOM H6 HGR62 0.20 ! \
|
|
ATOM CN3 CG334 0.00 ! \
|
|
ATOM H31 HGA3 0.09 ! \
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 O2 C2 N3
|
|
BOND N3 C4 N3 CN3 CN3 H31 CN3 H32
|
|
BOND CN3 H33 C4 N4 C4 C5 N4 H41
|
|
BOND N4 H42 C5 C6 C5 H5 C6 H6
|
|
BOND CM N1
|
|
IMPR C2 N3 N1 O2 C4 N3 N4 C5 N4 H41 H42 C4
|
|
DONO H41 N4
|
|
DONO H42 N4
|
|
ACCE O2 C2
|
|
IC C6 C2 *N1 CM 1.3655 120.43 179.79 118.64 1.4739
|
|
IC C6 N1 C2 N3 1.3655 120.43 0.21 117.04 1.4345
|
|
IC N3 N1 *C2 O2 1.4345 117.04 -179.98 119.13 1.2319
|
|
IC N1 C2 N3 C4 1.4226 117.04 -0.03 120.84 1.3724
|
|
IC C4 C2 *N3 CN3 1.3724 120.84 179.93 117.22 1.4851
|
|
IC C2 N3 C4 N4 1.4345 120.84 179.79 119.04 1.3468
|
|
IC N4 N3 *C4 C5 1.3468 119.04 -179.97 120.34 1.4137
|
|
IC N3 C4 N4 H41 1.3724 119.04 -179.90 120.63 0.9989
|
|
IC H41 C4 *N4 H42 0.9989 120.63 179.75 119.67 0.9958
|
|
IC C6 C4 *C5 H5 1.3690 118.89 179.92 120.91 1.0887
|
|
IC C5 N1 *C6 H6 1.3690 122.46 -179.94 116.18 1.0955
|
|
IC C2 N3 CN3 H31 1.4345 117.22 120.30 111.55 1.1150
|
|
IC H31 N3 *CN3 H32 1.1150 111.55 121.24 111.44 1.1142
|
|
IC H31 N3 *CN3 H33 1.1150 111.55 -119.37 113.21 1.1153
|
|
IC C6 N1 CM HM1 1.3655 120.93 -122.14 111.34 1.1161
|
|
IC HM1 N1 *CM HM2 1.1161 111.34 120.36 113.00 1.1142
|
|
IC HM1 N1 *CM HM3 1.1161 111.34 -119.24 111.35 1.1167
|
|
|
|
RESI B1PC 0.00 ! C5H7N3O1, 1H-pseudoisocytositidine, yxu
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.36 ! H21 H22
|
|
ATOM H1 HGP1 0.30 ! \ /
|
|
ATOM C2 CG2R64 0.64 ! N2
|
|
ATOM N2 NG2S3 -0.66 ! |
|
|
ATOM H21 HGP4 0.31 ! C2
|
|
ATOM H22 HGP4 0.31 ! / \\
|
|
ATOM N3 NG2R62 -0.77 ! H1-N1 N3
|
|
ATOM C4 CG2R63 0.53 ! | |
|
|
ATOM O4 OG2D4 -0.47 ! H6-C6 C4
|
|
ATOM C5 CG2R62 -0.13 ! \\ / \\
|
|
ATOM C6 CG2R62 0.17 ! C5 O4
|
|
ATOM H6 HGR62 0.13 ! \
|
|
GROUP ! \
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 H1 N1 C6 C2 N3
|
|
BOND C2 N2 N2 H21 N2 H22 N3 C4
|
|
BOND C4 O4 C4 C5 C5 C6 C6 H6
|
|
BOND CM C5
|
|
IMPR C2 N1 N3 N2 N2 H22 H21 C2 C4 C5 N3 O4
|
|
DONO H22 N2
|
|
DONO H21 N2
|
|
DONO H1 N1
|
|
ACCE N3
|
|
ACCE O4
|
|
IC C2 C6 *N1 H1 1.3808 118.77 180.00 124.43 1.0010
|
|
IC C6 N1 C2 N3 1.3582 118.77 0.00 122.59 1.3217
|
|
IC N3 N1 *C2 N2 1.3217 122.59 180.00 116.96 1.3228
|
|
IC N1 C2 N2 H21 1.3808 116.96 180.00 115.23 0.9967
|
|
IC H21 C2 *N2 H22 0.9967 115.23 180.00 124.28 0.9900
|
|
IC N1 C2 N3 C4 1.3808 122.59 0.00 120.60 1.3623
|
|
IC C2 N3 C4 C5 1.3217 120.60 0.00 118.96 1.4595
|
|
IC C5 N3 *C4 O4 1.4595 118.96 180.00 120.04 1.2303
|
|
IC C5 N1 *C6 H6 1.3704 121.80 180.00 117.89 1.0916
|
|
IC C6 C4 *C5 CM 1.3704 117.29 180.00 120.35 1.5023
|
|
IC C4 C5 CM HM1 1.4595 120.35 180.00 112.30 1.1109
|
|
IC HM1 C5 *CM HM2 1.1109 112.30 120.74 110.39 1.1134
|
|
IC HM1 C5 *CM HM3 1.1109 112.30 -120.74 110.39 1.1134
|
|
|
|
RESI B3PC 0.00 ! C5H7N3O1, 3H-pseudoisocytositidine, yxu
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.78 ! H21 H22
|
|
ATOM C2 CG2R64 0.63 ! \ /
|
|
ATOM N2 NG2S3 -0.56 ! N2
|
|
ATOM H21 HGP4 0.31 ! |
|
|
ATOM H22 HGP4 0.31 ! C2 H3
|
|
ATOM N3 NG2R61 -0.51 ! // \ /
|
|
ATOM H3 HGP1 0.35 ! N1 N3
|
|
ATOM C4 CG2R63 0.46 ! | |
|
|
ATOM O4 OG2D4 -0.48 ! H6-C6 C4
|
|
ATOM C5 CG2R62 -0.16 ! \\ / \\
|
|
ATOM C6 CG2R62 0.28 ! C5 O4
|
|
ATOM H6 HGR62 0.15 ! \
|
|
GROUP ! \
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 N2 C2 N3
|
|
BOND N2 H21 N2 H22 N3 H3 N3 C4
|
|
BOND C4 O4 C4 C5 C5 C6 C6 H6
|
|
BOND CM C5
|
|
IMPR C2 N3 N1 N2 N2 H22 H21 C2 C4 C5 N3 O4
|
|
DONO H22 N2
|
|
DONO H21 N2
|
|
DONO H3 N3
|
|
ACCE N1
|
|
ACCE O4
|
|
IC C6 N1 C2 N3 1.3976 117.00 -0.08 121.08 1.3625
|
|
IC N3 N1 *C2 N2 1.3625 121.08 179.58 121.75 1.3202
|
|
IC N1 C2 N2 H21 1.3308 121.75 179.74 123.11 0.9922
|
|
IC H21 C2 *N2 H22 0.9922 123.11 -179.53 115.81 0.9940
|
|
IC N1 C2 N3 C4 1.3308 121.08 -1.23 124.64 1.3670
|
|
IC C4 C2 *N3 H3 1.3670 124.64 178.85 119.73 0.9960
|
|
IC C2 N3 C4 C5 1.3625 124.64 -2.15 115.77 1.4461
|
|
IC C5 N3 *C4 O4 1.4461 115.77 -178.83 117.71 1.2277
|
|
IC C5 N1 *C6 H6 1.3792 124.05 176.74 117.92 1.0894
|
|
IC C6 C4 *C5 CM 1.3792 116.99 170.42 119.84 1.5032
|
|
IC C4 C5 CM HM1 1.4461 119.84 155.14 111.54 1.1122
|
|
IC HM1 C5 *CM HM2 1.1122 111.54 120.67 110.68 1.1126
|
|
IC HM1 C5 *CM HM3 1.1122 111.54 -119.88 110.88 1.1133
|
|
|
|
!!***Adenines***
|
|
|
|
RESI B6MA 0.00 ! C7H9N5, N6-methyladenosine
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! H61
|
|
ATOM C8 CG2R53 0.43 ! \
|
|
ATOM H8 HGR52 0.08 ! H62-CM6 H6
|
|
ATOM N7 NG2R50 -0.85 ! / \ /
|
|
ATOM C5 CG2RC0 0.32 ! H63 N6
|
|
ATOM C6 CG2R64 0.45 ! |
|
|
ATOM N6 NG311 -0.45 ! C6
|
|
ATOM H6 HGPAM1 0.33 ! // \
|
|
ATOM N1 NG2R62 -0.78 ! N1 C5--N7\\
|
|
ATOM C2 CG2R64 0.49 ! | || C8-H8
|
|
ATOM H2 HGR62 0.14 ! C2 C4--N9/
|
|
ATOM N3 NG2R62 -0.86 ! / \\ / \
|
|
ATOM C4 CG2RC0 0.52 ! H2 N3 \
|
|
ATOM CM6 CG331 -0.08 ! \
|
|
ATOM H61 HGA3 0.09 ! \
|
|
ATOM H62 HGA3 0.09 !
|
|
ATOM H63 HGA3 0.09 !
|
|
GROUP !
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 CM6 N6 H6 N1 C2
|
|
BOND C2 N3 C2 H2 N3 C4 CM6 H61
|
|
BOND CM6 H62 CM6 H63
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 N6 ! N6 C6 CM6 H6
|
|
DONO H6 N6
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
IC C8 C4 *N9 CM 1.3830 106.03 179.68 126.91 1.4740
|
|
IC C4 N9 C8 N7 1.3497 107.34 0.02 112.90 1.3249
|
|
IC N7 N9 *C8 H8 1.3249 112.90 -179.86 122.61 1.0947
|
|
IC N9 C8 N7 C5 1.3736 112.90 0.40 103.62 1.3989
|
|
IC C4 N7 *C5 C6 1.3954 110.25 -178.17 133.05 1.4051
|
|
IC N7 C5 C6 N1 1.3989 133.05 177.05 117.60 1.3793
|
|
IC N1 C5 *C6 N6 1.3793 117.60 179.99 122.23 1.3815
|
|
IC C5 C6 N6 CM6 1.4051 122.23 167.61 118.33 1.4832
|
|
IC CM6 C6 *N6 H6 1.4832 118.33 180.00 112.50 1.0190
|
|
IC C5 C6 N1 C2 1.4051 117.60 1.54 120.04 1.3647
|
|
IC C6 N1 C2 N3 1.3793 120.04 -1.14 125.07 1.3600
|
|
IC N3 N1 *C2 H2 1.3600 125.07 -179.44 117.43 1.0938
|
|
IC C6 N6 CM6 H61 1.3815 118.33 174.59 110.48 1.1123
|
|
IC H61 N6 *CM6 H62 1.1123 110.48 120.34 111.22 1.1126
|
|
IC H61 N6 *CM6 H63 1.1123 110.48 -119.06 111.26 1.1131
|
|
|
|
RESI B2MA 0.00 ! C7H9N5, 2-methyladenosine yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.04 ! H61 H62
|
|
ATOM C8 CG2R53 0.43 ! \ /
|
|
ATOM H8 HGR52 0.06 ! N6
|
|
ATOM N7 NG2R50 -0.84 ! |
|
|
ATOM C5 CG2RC0 0.29 ! C6
|
|
ATOM C6 CG2R64 0.57 ! // \
|
|
ATOM N6 NG2S3 -0.76 ! N1 C5--N7\\
|
|
ATOM H61 HGP4 0.36 ! | || C8-H8
|
|
ATOM H62 HGP4 0.36 ! H21 C2 C4--N9/
|
|
ATOM N1 NG2R62 -0.78 ! \ / \\ / \
|
|
ATOM C2 CG2R64 0.38 ! H22-CM2 N3 \
|
|
ATOM N3 NG2R62 -0.83 ! | \
|
|
ATOM C4 CG2RC0 0.54 ! H23 \
|
|
ATOM CM2 CG331 -0.09 ! \
|
|
ATOM H21 HGA3 0.09 ! \
|
|
ATOM H22 HGA3 0.09 ! \
|
|
ATOM H23 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 H61 N6 H62 N1 C2
|
|
BOND C2 N3 C2 CM2 N3 C4 CM2 H21
|
|
BOND CM2 H22 CM2 H23
|
|
BOND CM N9
|
|
IMPR N6 H61 H62 C6 C6 C5 N1 N6
|
|
DONO H61 N6
|
|
DONO H62 N6
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
IC C8 C4 *N9 CM 1.3830 106.03 179.68 126.91 1.4740
|
|
IC C4 N9 C8 N7 1.3872 106.03 -0.02 114.22 1.3274
|
|
IC N7 N9 *C8 H8 1.3274 114.22 -179.92 121.60 1.0909
|
|
IC N9 C8 N7 C5 1.3830 114.22 -0.01 103.14 1.4083
|
|
IC C4 N7 *C5 C6 1.3981 111.07 -179.82 133.20 1.4122
|
|
IC N7 C5 C6 N1 1.4083 133.20 179.41 119.03 1.3585
|
|
IC N1 C5 *C6 N6 1.3585 119.03 179.98 124.43 1.3454
|
|
IC C5 C6 N6 H61 1.4122 124.43 179.81 116.82 0.9951
|
|
IC H61 C6 *N6 H62 0.9951 116.82 179.99 121.44 0.9958
|
|
IC C5 C6 N1 C2 1.4122 119.03 -0.13 119.78 1.3525
|
|
IC C6 N1 C2 CM2 1.3585 119.78 179.60 117.31 1.4975
|
|
IC CM2 N1 *C2 N3 1.4975 117.31 -178.46 125.47 1.3491
|
|
IC N1 C2 CM2 H21 1.3525 117.31 29.02 110.78 1.1109
|
|
IC H21 C2 *CM2 H22 1.1109 110.78 119.97 110.76 1.1109
|
|
IC H21 C2 *CM2 H23 1.1109 110.78 -120.03 109.89 1.1093
|
|
IC C4 N9 CM HM1 1.3872 126.91 130.43 111.22 1.1122
|
|
IC HM1 N9 *CM HM2 1.1122 111.22 120.67 110.74 1.1120
|
|
IC HM1 N9 *CM HM3 1.1122 111.22 -119.78 110.90 1.1138
|
|
|
|
RESI B8MA 0.00 ! C7H9N5, 8-methyladenosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.05 ! H61 H62
|
|
ATOM C8 CG2R53 0.40 ! \ /
|
|
ATOM N7 NG2R50 -0.71 ! N6
|
|
ATOM C5 CG2RC0 0.28 ! |
|
|
ATOM C6 CG2R64 0.46 ! C6
|
|
ATOM N6 NG2S3 -0.77 ! // \ H81
|
|
ATOM H61 HGP4 0.38 ! N1 C5--N7\\ /
|
|
ATOM H62 HGP4 0.38 ! | || C8-C8M--H82
|
|
ATOM N1 NG2R62 -0.74 ! C2 C4--N9/ \
|
|
ATOM C2 CG2R64 0.50 ! / \\ / \ H83
|
|
ATOM H2 HGR62 0.13 ! H2 N3 \
|
|
ATOM N3 NG2R62 -0.75 ! \
|
|
ATOM C4 CG2RC0 0.43 ! \
|
|
GROUP ! \
|
|
ATOM C8M CG331 -0.21
|
|
ATOM H81 HGA3 0.09
|
|
ATOM H82 HGA3 0.09
|
|
ATOM H83 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 C8M
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 H61 N6 H62 N1 C2
|
|
BOND C2 N3 C2 H2 N3 C4
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND CM N9
|
|
IMPR N6 H61 H62 C6 C6 C5 N1 N6
|
|
DONO H61 N6
|
|
DONO H62 N6
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
IC C8 C4 *N9 CM 1.3882 105.63 179.76 125.48 1.4741
|
|
IC C4 N9 C8 N7 1.3813 105.63 -0.66 114.11 1.3216
|
|
IC N7 N9 *C8 C8M 1.3216 114.11 -179.49 122.51 1.4902
|
|
IC N9 C8 N7 C5 1.3882 114.11 0.45 103.52 1.3978
|
|
IC C4 N7 *C5 C6 1.3985 110.93 -179.98 132.59 1.4111
|
|
IC N7 C5 C6 N1 1.3978 132.59 -179.38 118.64 1.3594
|
|
IC N1 C5 *C6 N6 1.3594 118.64 -179.96 124.71 1.3439
|
|
IC C5 C6 N6 H61 1.4111 124.71 -179.44 117.11 0.9949
|
|
IC H61 C6 *N6 H62 0.9949 117.11 179.94 121.54 0.9962
|
|
IC C5 C6 N1 C2 1.4111 118.64 -0.29 119.96 1.3610
|
|
IC C6 N1 C2 N3 1.3594 119.96 -0.37 125.13 1.3577
|
|
IC N3 N1 *C2 H2 1.3577 125.13 -179.63 117.48 1.0936
|
|
IC N9 C8 C8M H81 1.3882 122.51 65.53 109.76 1.1092
|
|
IC H81 C8 *C8M H82 1.1092 109.76 119.74 109.88 1.1105
|
|
IC H81 C8 *C8M H83 1.1092 109.76 -120.67 109.85 1.1094
|
|
IC C4 N9 CM HM1 1.3813 125.48 -58.53 110.15 1.1117
|
|
IC HM1 N9 *CM HM2 1.1117 110.15 118.01 109.61 1.1123
|
|
IC HM1 N9 *CM HM3 1.1117 110.15 -121.35 113.44 1.1116
|
|
|
|
RESI BINO 0.00 ! C6H6N4O1, inosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! O6
|
|
ATOM C8 CG2R53 0.26 ! ||
|
|
ATOM H8 HGR52 0.15 ! C6
|
|
ATOM N7 NG2R50 -0.61 ! / \
|
|
ATOM C5 CG2RC0 0.01 ! H1-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.55 ! | || C8-H8
|
|
ATOM O6 OG2D4 -0.51 ! H2-C2 C4--N9/
|
|
ATOM N1 NG2R61 -0.32 ! \\ / \
|
|
ATOM H1 HGP1 0.25 ! N3 \
|
|
ATOM C2 CG2R64 0.51 ! \
|
|
ATOM H2 HGR62 0.10 ! \
|
|
ATOM N3 NG2R62 -0.64 ! \
|
|
ATOM C4 CG2RC0 0.26
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 H1 C2 N3
|
|
BOND C2 H2 N3 C4
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6
|
|
DONO H1 N1
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
ACCE N7
|
|
IC C8 C4 *N9 CM 1.3788 106.03 -179.97 126.24 1.4709
|
|
IC C4 N9 C8 N7 1.3824 106.03 0.02 113.65 1.3247
|
|
IC N7 N9 *C8 H8 1.3247 113.65 -179.96 121.82 1.0904
|
|
IC N9 C8 N7 C5 1.3788 113.65 -0.02 104.35 1.3965
|
|
IC C4 N7 *C5 C6 1.5275 106.25 -178.78 133.65 1.4203
|
|
IC N7 C5 C6 N1 1.3948 133.65 177.82 111.47 1.3825
|
|
IC N1 C5 *C6 O6 1.3825 111.47 -179.78 130.75 1.2323
|
|
IC C5 C6 N1 C2 1.4203 111.47 0.78 128.71 1.3956
|
|
IC C2 C6 *N1 H1 1.3956 128.71 179.30 112.80 1.0062
|
|
IC C6 N1 C2 N3 1.3825 128.71 -0.11 121.17 1.3609
|
|
IC N3 N1 *C2 H2 1.3609 121.17 178.76 120.82 1.0917
|
|
IC C4 N9 CM HM1 1.5115 167.35 8.10 121.25 1.1187
|
|
IC HM1 N9 *CM HM2 1.1187 121.25 120.98 107.49 1.1133
|
|
IC HM1 N9 *CM HM3 1.1187 121.25 -124.61 108.15 1.1132
|
|
|
|
RESI B1MI 0.00 ! C7H8N4O1, 1-methylinosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.00 ! O6
|
|
ATOM C8 CG2R53 0.36 ! ||
|
|
ATOM H8 HGR52 0.10 ! H11 C6
|
|
ATOM N7 NG2R50 -0.70 ! \ / \
|
|
ATOM C5 CG2RC0 0.08 ! H12-C1M-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.66 ! / | || C8-H8
|
|
ATOM O6 OG2D4 -0.53 ! H13 C2 C4--N9/
|
|
ATOM N1 NG2R61 -0.36 ! / \\ / \
|
|
ATOM C2 CG2R64 0.68 ! H2 N3 \
|
|
ATOM H2 HGR62 0.05 ! \
|
|
ATOM N3 NG2R62 -0.81 ! \
|
|
ATOM C4 CG2RC0 0.34 ! \
|
|
ATOM C1M CG331 -0.14
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 C1M C2 N3
|
|
BOND C2 H2 N3 C4 C1M H11 C1M H12
|
|
BOND C1M H13
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
ACCE N7
|
|
IC C8 C4 *N9 CM 1.3788 106.03 -179.97 126.24 1.4709
|
|
IC C4 N9 C8 N7 1.3824 106.03 0.02 113.65 1.3247
|
|
IC N7 N9 *C8 H8 1.3247 113.65 -179.96 121.82 1.0904
|
|
IC N9 C8 N7 C5 1.3788 113.65 -0.02 104.35 1.3965
|
|
IC C4 N7 *C5 C6 1.4052 110.00 179.93 131.27 1.4191
|
|
IC N7 C5 C6 N1 1.3965 131.27 179.94 113.61 1.4112
|
|
IC N1 C5 *C6 O6 1.4112 113.61 -179.85 127.97 1.2357
|
|
IC C5 C6 N1 C2 1.4191 113.61 0.27 124.46 1.3974
|
|
IC C2 C6 *N1 C1M 1.3974 124.46 179.65 117.44 1.4797
|
|
IC C6 N1 C2 N3 1.4112 124.46 -0.29 120.73 1.3557
|
|
IC N3 N1 *C2 H2 1.3557 120.73 -179.79 120.48 1.0911
|
|
IC C6 N1 C1M H11 1.4112 117.44 -60.69 110.94 1.1167
|
|
IC H11 N1 *C1M H12 1.1167 110.94 118.33 110.99 1.1162
|
|
IC H11 N1 *C1M H13 1.1167 110.94 -120.89 113.89 1.1140
|
|
IC C4 N9 CM HM1 1.3824 126.24 -59.00 110.07 1.1123
|
|
IC HM1 N9 *CM HM2 1.1123 110.07 118.52 110.02 1.1128
|
|
IC HM1 N9 *CM HM3 1.1123 110.07 -120.77 112.33 1.1113
|
|
|
|
RESI BSMA 0.00 ! C8H11N5S1, 2-methylthio-N6-methyladenosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.02 ! H11
|
|
ATOM C8 CG2R53 0.37 ! \
|
|
ATOM H8 HGR52 0.10 ! H12--C10 H6
|
|
ATOM N7 NG2R50 -0.84 ! / \ /
|
|
ATOM C5 CG2RC0 0.28 ! H13 N6
|
|
ATOM C6 CG2R64 0.38 ! |
|
|
ATOM N6 NG311 -0.48 ! C6
|
|
ATOM H6 HGPAM1 0.36 ! // \
|
|
ATOM N1 NG2R62 -0.58 ! H21 N1 C5--N7\\
|
|
ATOM C2 CG2R64 0.63 ! \ | || C8-H8
|
|
ATOM N3 NG2R62 -0.76 ! H22 -C20 C2 C4--N9/
|
|
ATOM C4 CG2RC0 0.48 ! / \ / \\ / \
|
|
ATOM C10 CG331 -0.09 ! H23 S2 N3 \
|
|
ATOM H11 HGA3 0.09 ! \
|
|
ATOM H12 HGA3 0.09 ! \
|
|
ATOM H13 HGA3 0.09
|
|
ATOM S2 SG311 -0.28
|
|
ATOM C20 CG331 -0.09
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C10 N6 H6 N1 C2
|
|
BOND C2 N3 C2 S2 N3 C4 C10 H11
|
|
BOND C10 H12 C10 H13 S2 C20 C20 H21
|
|
BOND C20 H22 C20 H23
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 N6 ! N6 C6 C10 H6
|
|
DONO H6 N6
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
IC C8 C4 *N9 CM 1.3846 105.95 -179.78 126.32 1.4722
|
|
IC C4 N9 C8 N7 1.3825 105.95 0.06 114.09 1.3283
|
|
IC N7 N9 *C8 H8 1.3283 114.09 179.95 121.43 1.0916
|
|
IC N9 C8 N7 C5 1.3846 114.09 0.10 103.30 1.3994
|
|
IC C4 N7 *C5 C6 1.4020 111.07 -179.79 131.87 1.4048
|
|
IC N7 C5 C6 N1 1.3994 131.87 179.46 117.93 1.3718
|
|
IC N1 C5 *C6 N6 1.3718 117.93 -179.71 120.87 1.3751
|
|
IC C5 C6 N6 C10 1.4048 120.87 166.46 125.65 1.4787
|
|
IC C10 C6 *N6 H6 1.4787 125.65 -160.60 117.33 1.0208
|
|
IC C5 C6 N1 C2 1.4048 117.93 0.48 119.95 1.3631
|
|
IC C6 N1 C2 S2 1.3718 119.95 179.76 120.09 1.7501
|
|
IC S2 N1 *C2 N3 1.7501 120.09 179.81 125.40 1.3550
|
|
IC C6 N6 C10 H11 1.3751 125.65 157.43 110.59 1.1120
|
|
IC H11 N6 *C10 H12 1.1120 110.59 120.20 110.71 1.1130
|
|
IC H11 N6 *C10 H13 1.1120 110.59 -119.67 111.42 1.1125
|
|
IC N1 C2 S2 C20 1.3631 120.09 -1.22 98.98 1.8306
|
|
IC C2 S2 C20 H21 1.7501 98.98 -179.58 110.43 1.1112
|
|
IC H21 S2 *C20 H22 1.1112 110.43 119.17 111.64 1.1125
|
|
IC H21 S2 *C20 H23 1.1112 110.43 -119.24 111.69 1.1113
|
|
IC C4 N9 CM HM1 1.3825 126.32 60.84 110.21 1.1127
|
|
IC HM1 N9 *CM HM2 1.1127 110.21 120.88 112.38 1.1113
|
|
IC HM1 N9 *CM HM3 1.1127 110.21 -118.46 110.05 1.1133
|
|
|
|
RESI B6AA 0.00 ! C8H9N5O1, N6-acetyladenosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! H11 O10
|
|
ATOM C8 CG2R53 0.39 ! \ ||
|
|
ATOM H8 HGR52 0.09 ! H12--C11-C10 H6
|
|
ATOM N7 NG2R50 -0.81 ! / \ /
|
|
ATOM C5 CG2RC0 0.35 ! H13 N6
|
|
ATOM C6 CG2R64 0.70 ! |
|
|
ATOM N6 NG2S1 -0.68 ! C6
|
|
ATOM H6 HGP1 0.32 ! // \
|
|
ATOM N1 NG2R62 -0.68 ! N1 C5--N7\\
|
|
ATOM C2 CG2R64 0.39 ! | || C8-H8
|
|
ATOM H2 HGR62 0.14 ! C2 C4--N9/
|
|
ATOM N3 NG2R62 -0.82 ! / \\ / \
|
|
ATOM C4 CG2RC0 0.58 ! H2 N3 \
|
|
ATOM C10 CG2O1 0.47 ! \
|
|
ATOM O10 OG2D1 -0.44 ! \
|
|
ATOM C11 CG331 -0.26 ! \
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C10 N6 H6 N1 C2
|
|
BOND C2 N3 C2 H2 N3 C4 C10 C11
|
|
BOND C10 O10 C11 H11 C11 H12 C11 H13
|
|
BOND CM N9
|
|
IMPR C10 C11 N6 O10 C6 C5 N1 N6
|
|
DONO H6 N6
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O10 C10
|
|
IC C8 C4 *N9 CM 1.3827 106.04 179.95 126.40 1.4736
|
|
IC C4 N9 C8 N7 1.3866 106.04 0.02 113.99 1.3275
|
|
IC N7 N9 *C8 H8 1.3275 113.99 179.99 121.59 1.0928
|
|
IC N9 C8 N7 C5 1.3827 113.99 -0.06 103.32 1.4070
|
|
IC C4 N7 *C5 C6 1.3947 110.98 179.91 132.63 1.3997
|
|
IC N7 C5 C6 N6 1.4070 132.63 0.06 115.54 1.3985
|
|
IC N6 C5 *C6 N1 1.3985 115.54 179.99 118.30 1.3711
|
|
IC C5 C6 N6 C10 1.3997 115.54 179.82 132.54 1.3340
|
|
IC C10 C6 *N6 H6 1.3340 132.54 -180.00 112.06 0.9936
|
|
IC C5 C6 N1 C2 1.3997 118.30 0.00 120.57 1.3554
|
|
IC C6 N1 C2 N3 1.3711 120.57 0.04 124.26 1.3534
|
|
IC N3 N1 *C2 H2 1.3534 124.26 -179.98 117.78 1.0964
|
|
IC C6 N6 C10 O10 1.3985 132.54 179.99 118.50 1.2200
|
|
IC O10 N6 *C10 C11 1.2200 118.50 -180.00 121.57 1.4837
|
|
IC N6 C10 C11 H11 1.3340 121.57 -60.36 110.28 1.1096
|
|
IC H11 C10 *C11 H12 1.1096 110.28 -119.41 109.33 1.1107
|
|
IC H11 C10 *C11 H13 1.1096 110.28 121.04 110.30 1.1098
|
|
IC C4 N9 CM HM1 1.3866 126.40 -59.84 110.31 1.1124
|
|
IC HM1 N9 *CM HM2 1.1124 110.31 118.57 110.26 1.1134
|
|
IC HM1 N9 *CM HM3 1.1124 110.31 -120.77 112.44 1.1119
|
|
|
|
RESI B1MA 1.00 ! C7H10N5, protonated 1-methyladenosine yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.00 ! H61 H62
|
|
ATOM C8 CG2R53 0.45 ! \ /
|
|
ATOM H8 HGR52 0.12 ! N6(+)
|
|
ATOM N7 NG2R50 -0.74 ! ||
|
|
ATOM C5 CG2RC0 0.14 ! H11 C6
|
|
ATOM C6 CG2R64 0.54 ! \ / \
|
|
ATOM N6 NG2P1 -0.70 ! H12-CM1-N1 C5--N7\\
|
|
ATOM H61 HGP2 0.40 ! / | || C8-H8
|
|
ATOM H62 HGP2 0.40 ! H13 C2 C4--N9/
|
|
ATOM N1 NG2P1 -0.24 ! / \\ / \
|
|
ATOM C2 CG2R64 0.23 ! H2 N3 \
|
|
ATOM H2 HGR62 0.22 ! \
|
|
ATOM N3 NG2R62 -0.58 ! \
|
|
ATOM C4 CG2RC0 0.56
|
|
ATOM CM1 CG334 -0.07
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 H8 C8 N7
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 H61 N6 H62 N1 C2
|
|
BOND N1 CM1 C2 H2 C2 N3 N3 C4
|
|
BOND CM1 H11 CM1 H12 CM1 H13
|
|
BOND CM N9
|
|
IMPR C6 N1 N6 C5 N6 H62 H61 C6
|
|
DONO H61 N6
|
|
DONO H62 N6
|
|
ACCE N3
|
|
ACCE N7
|
|
IC C8 C4 *N9 CM 1.3823 106.10 -179.41 126.58 1.4717
|
|
IC C4 N9 C8 N7 1.3868 106.10 0.45 113.45 1.3314
|
|
IC N7 N9 *C8 H8 1.3314 113.45 -179.98 121.65 1.0942
|
|
IC N9 C8 N7 C5 1.3823 113.45 -0.24 104.22 1.3906
|
|
IC C4 N7 *C5 C6 1.4058 110.62 179.89 131.83 1.3914
|
|
IC N7 C5 C6 N1 1.3906 131.83 179.23 117.59 1.4098
|
|
IC N1 C5 *C6 N6 1.4098 117.59 179.27 122.55 1.3588
|
|
IC C5 C6 N6 H61 1.3914 122.55 -176.76 122.98 0.9974
|
|
IC H61 C6 *N6 H62 0.9974 122.98 177.09 117.24 1.0034
|
|
IC C5 C6 N1 C2 1.3914 117.59 1.00 121.48 1.4178
|
|
IC C2 C6 *N1 CM1 1.4178 121.48 -179.43 120.65 1.4800
|
|
IC C6 N1 C2 N3 1.4098 121.48 -0.35 120.61 1.3649
|
|
IC N3 N1 *C2 H2 1.3649 120.61 179.38 117.95 1.0961
|
|
IC C6 N1 CM1 H11 1.4098 120.65 53.38 111.40 1.1140
|
|
IC H11 N1 *CM1 H12 1.1140 111.40 119.44 112.67 1.1146
|
|
IC H11 N1 *CM1 H13 1.1140 111.40 -120.66 111.10 1.1145
|
|
IC C4 N9 CM HM1 1.3868 126.58 70.37 110.51 1.1130
|
|
IC HM1 N9 *CM HM2 1.1130 110.51 120.38 112.33 1.1134
|
|
IC HM1 N9 *CM HM3 1.1130 110.51 -119.34 110.78 1.1133
|
|
|
|
RESI B6IA 0.00 ! C11H15N5, N6-isopentenyladenosine yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! H153 H161
|
|
ATOM C8 CG2R53 0.43 ! \ /
|
|
ATOM H8 HGR52 0.08 ! H152-C15 C16-H162
|
|
ATOM N7 NG2R50 -0.85 ! / \ / \
|
|
ATOM C5 CG2RC0 0.32 ! H151 C14 H163
|
|
ATOM C6 CG2R64 0.45 ! //
|
|
ATOM N6 NG311 -0.45 ! H13-C13
|
|
ATOM H6 HGPAM1 0.33 ! \
|
|
ATOM N1 NG2R62 -0.78 ! H121-C12 H6
|
|
ATOM C2 CG2R64 0.49 ! / \ /
|
|
ATOM H2 HGR62 0.14 ! H122 N6
|
|
ATOM N3 NG2R62 -0.86 ! |
|
|
ATOM C4 CG2RC0 0.52 ! C6
|
|
ATOM C12 CG321 0.01 ! // \
|
|
ATOM H121 HGA2 0.09 ! N1 C5--N7\\
|
|
ATOM H122 HGA2 0.09 ! | || C8-H8
|
|
GROUP ! C2 C4--N9/
|
|
ATOM C13 CG2D1 -0.15 ! / \\ / \
|
|
ATOM H13 HGA4 0.15 ! H2 N3 \
|
|
GROUP ! \
|
|
ATOM C14 CG2D1 0.00 ! \
|
|
ATOM C15 CG331 -0.27 ! \
|
|
ATOM H151 HGA3 0.09
|
|
ATOM H152 HGA3 0.09
|
|
ATOM H153 HGA3 0.09
|
|
GROUP
|
|
ATOM C16 CG331 -0.27
|
|
ATOM H161 HGA3 0.09
|
|
ATOM H162 HGA3 0.09
|
|
ATOM H163 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C12 N6 H6 N1 C2
|
|
BOND C2 N3 C2 H2 N3 C4 C12 C13
|
|
BOND C12 H121 C12 H122 C13 C14 C13 H13
|
|
BOND C14 C15 C14 C16 C15 H151 C15 H152
|
|
BOND C15 H153 C16 H161 C16 H162 C16 H163
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 N6 ! N6 C6 C12 H6
|
|
DONO H6 N6
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
IC C8 C4 *N9 CM 1.3835 105.90 -179.77 126.22 1.4740
|
|
IC C4 N9 C8 N7 1.3838 105.90 -0.05 114.35 1.3293
|
|
IC N7 N9 *C8 H8 1.3293 114.35 179.83 121.44 1.0921
|
|
IC N9 C8 N7 C5 1.3835 114.35 0.12 102.92 1.4040
|
|
IC C4 N7 *C5 C6 1.3994 111.25 -179.86 132.33 1.4065
|
|
IC N7 C5 C6 N6 1.4040 132.33 1.45 121.06 1.3737
|
|
IC N6 C5 *C6 N1 1.3737 121.06 178.63 118.05 1.3734
|
|
IC C5 C6 N6 C12 1.4065 121.06 -179.40 124.85 1.4866
|
|
IC C12 C6 *N6 H6 1.4866 124.85 -176.92 115.64 1.0172
|
|
IC C5 C6 N1 C2 1.4065 118.05 -0.29 120.56 1.3593
|
|
IC C6 N1 C2 N3 1.3734 120.56 -0.11 124.63 1.3556
|
|
IC N3 N1 *C2 H2 1.3556 124.63 -179.66 117.81 1.0941
|
|
IC C6 N6 C12 C13 1.3737 124.85 150.19 109.28 1.5086
|
|
IC C13 N6 *C12 H121 1.5086 109.28 121.77 109.00 1.1143
|
|
IC C13 N6 *C12 H122 1.5086 109.28 -120.93 109.96 1.1147
|
|
IC N6 C12 C13 C14 1.4866 109.28 -177.21 125.26 1.3463
|
|
IC C14 C12 *C13 H13 1.3463 125.26 -176.65 116.57 1.0996
|
|
IC C12 C13 C14 C15 1.5086 125.26 -178.91 121.75 1.5043
|
|
IC C15 C13 *C14 C16 1.5043 121.75 179.46 123.38 1.5047
|
|
IC C13 C14 C15 H151 1.3463 121.75 117.56 110.41 1.1118
|
|
IC H151 C14 *C15 H152 1.1118 110.41 118.78 110.61 1.1112
|
|
IC H151 C14 *C15 H153 1.1118 110.41 -120.51 113.20 1.1124
|
|
IC C13 C14 C16 H161 1.3463 123.38 -118.00 110.68 1.1106
|
|
IC H161 C14 *C16 H162 1.1106 110.68 120.63 113.66 1.1114
|
|
IC H161 C14 *C16 H163 1.1106 110.68 -119.07 110.38 1.1112
|
|
IC C4 N9 CM HM1 1.3838 126.22 58.11 109.99 1.1129
|
|
IC HM1 N9 *CM HM2 1.1129 109.99 120.93 112.47 1.1126
|
|
IC HM1 N9 *CM HM3 1.1129 109.99 -117.85 110.20 1.1126
|
|
|
|
RESI BHIA 0.00 ! C11H15N5O1, N6-(cis-hydroxyisopentenyl)adenosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! H153 H161
|
|
ATOM C8 CG2R53 0.43 ! \ /
|
|
ATOM H8 HGR52 0.08 ! H152-C15 C16-H162
|
|
ATOM N7 NG2R50 -0.85 ! / \ / \
|
|
ATOM C5 CG2RC0 0.32 ! H151 C14 O16-H16O
|
|
ATOM C6 CG2R64 0.45 ! //
|
|
ATOM N6 NG311 -0.45 ! H13-C13
|
|
ATOM H6 HGPAM1 0.33 ! \
|
|
ATOM N1 NG2R62 -0.78 ! H121-C12 H6
|
|
ATOM C2 CG2R64 0.49 ! / \ /
|
|
ATOM H2 HGR62 0.14 ! H122 N6
|
|
ATOM N3 NG2R62 -0.86 ! |
|
|
ATOM C4 CG2RC0 0.52 ! C6
|
|
ATOM C12 CG321 0.01 ! // \
|
|
ATOM H121 HGA2 0.09 ! N1 C5--N7\\
|
|
ATOM H122 HGA2 0.09 ! | || C8-H8
|
|
GROUP ! C2 C4--N9/
|
|
ATOM C13 CG2D1 -0.15 ! / \\ / \
|
|
ATOM H13 HGA4 0.15 ! H2 N3 \
|
|
GROUP ! \
|
|
ATOM C14 CG2D1 0.00 ! \
|
|
ATOM C15 CG331 -0.27 ! \
|
|
ATOM H151 HGA3 0.09
|
|
ATOM H152 HGA3 0.09
|
|
ATOM H153 HGA3 0.09
|
|
GROUP
|
|
ATOM C16 CG321 0.05
|
|
ATOM H161 HGA2 0.09
|
|
ATOM H162 HGA2 0.09
|
|
ATOM O16 OG311 -0.65
|
|
ATOM H16O HGP1 0.42
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C12 N6 H6 N1 C2
|
|
BOND C2 N3 C2 H2 N3 C4 C12 C13
|
|
BOND C12 H121 C12 H122 C13 C14 C13 H13
|
|
BOND C14 C15 C14 C16 C15 H151 C15 H152
|
|
BOND C15 H153 C16 O16 C16 H161 C16 H162
|
|
BOND O16 H16O
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 N6 ! N6 C6 C12 H6
|
|
DONO H6 N6
|
|
DONO H16O O16
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O16
|
|
IC C8 C4 *N9 CM 1.3840 106.02 -179.88 126.41 1.4736
|
|
IC C4 N9 C8 N7 1.3833 106.02 -0.13 114.25 1.3283
|
|
IC N7 N9 *C8 H8 1.3283 114.25 179.92 121.37 1.0908
|
|
IC N9 C8 N7 C5 1.3840 114.25 -0.03 103.10 1.4031
|
|
IC C4 N7 *C5 C6 1.4028 111.15 -179.83 132.43 1.4042
|
|
IC N7 C5 C6 N6 1.4031 132.43 2.55 120.79 1.3768
|
|
IC N6 C5 *C6 N1 1.3768 120.79 178.52 118.23 1.3721
|
|
IC C5 C6 N6 C12 1.4042 120.79 179.81 125.57 1.4873
|
|
IC C12 C6 *N6 H6 1.4873 125.57 -177.34 115.15 1.0188
|
|
IC C5 C6 N1 C2 1.4042 118.23 -0.96 120.46 1.3608
|
|
IC C6 N1 C2 N3 1.3721 120.46 -0.17 124.63 1.3552
|
|
IC N3 N1 *C2 H2 1.3552 124.63 -179.52 117.41 1.0945
|
|
IC C6 N6 C12 C13 1.3768 125.57 135.90 109.48 1.5086
|
|
IC C13 N6 *C12 H121 1.5086 109.48 120.88 108.68 1.1141
|
|
IC C13 N6 *C12 H122 1.5086 109.48 -121.67 110.71 1.1129
|
|
IC N6 C12 C13 C14 1.4873 109.48 -173.18 125.93 1.3502
|
|
IC C14 C12 *C13 H13 1.3502 125.93 -173.81 115.77 1.1006
|
|
IC C12 C13 C14 C16 1.5086 125.93 -178.84 120.57 1.5117
|
|
IC C16 C13 *C14 C15 1.5117 120.57 179.58 122.22 1.5106
|
|
IC C13 C14 C15 H151 1.3502 122.22 -121.08 109.83 1.1111
|
|
IC H151 C14 *C15 H152 1.1111 109.83 120.61 114.56 1.1111
|
|
IC H151 C14 *C15 H153 1.1111 109.83 -118.26 110.60 1.1118
|
|
IC C13 C14 C16 O16 1.3502 120.57 105.81 110.10 1.4280
|
|
IC O16 C14 *C16 H161 1.4280 110.10 119.76 109.43 1.1123
|
|
IC O16 C14 *C16 H162 1.4280 110.10 -120.90 112.38 1.1144
|
|
IC C14 C16 O16 H16O 1.5117 110.10 168.79 107.73 0.9614
|
|
IC C4 N9 CM HM1 1.3833 126.41 65.02 110.08 1.1127
|
|
IC HM1 N9 *CM HM2 1.1127 110.08 120.70 112.44 1.1131
|
|
IC HM1 N9 *CM HM3 1.1127 110.08 -118.50 110.16 1.1126
|
|
|
|
RESI BMIA 0.00 ! C12H17N5S1, 2-methylthio-N6-isopentenyladenosine, SPA yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! H151 H161
|
|
ATOM C8 CG2R53 0.37 ! \ /
|
|
ATOM H8 HGR52 0.10 ! H152-C15 C16-H162
|
|
ATOM N7 NG2R50 -0.84 ! / \ / \
|
|
ATOM C5 CG2RC0 0.28 ! H153 C14 H163
|
|
ATOM C6 CG2R64 0.38 ! //
|
|
ATOM N6 NG311 -0.48 ! H130-C13
|
|
ATOM H6 HGPAM1 0.36 ! \
|
|
ATOM N1 NG2R62 -0.58 ! H101-C12 H6
|
|
ATOM C2 CG2R64 0.63 ! / \ /
|
|
ATOM N3 NG2R62 -0.76 ! H102 N6
|
|
ATOM C4 CG2RC0 0.48 ! |
|
|
ATOM C12 CG321 -0.00 ! C6
|
|
ATOM H101 HGA2 0.09 ! // \
|
|
ATOM H102 HGA2 0.09 ! H11 N1 C5--N7\\
|
|
ATOM S10 SG311 -0.28 ! \ | || C8-H8
|
|
ATOM C11 CG331 -0.10 ! H12 -C11 C2 C4--N9/
|
|
ATOM H11 HGA3 0.09 ! / \ / \\ / \
|
|
ATOM H12 HGA3 0.09 ! H13 S10 N3 \
|
|
ATOM H13 HGA3 0.09 ! \
|
|
GROUP ! \
|
|
ATOM C13 CG2D1 -0.15
|
|
ATOM H130 HGA4 0.15
|
|
GROUP
|
|
ATOM C14 CG2D1 0.00
|
|
ATOM C15 CG331 -0.27
|
|
ATOM H151 HGA3 0.09
|
|
ATOM H152 HGA3 0.09
|
|
ATOM H153 HGA3 0.09
|
|
GROUP
|
|
ATOM C16 CG331 -0.27
|
|
ATOM H161 HGA3 0.09
|
|
ATOM H162 HGA3 0.09
|
|
ATOM H163 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 H6 N6 C12 N1 C2
|
|
BOND C2 N3 C2 S10 N3 C4 S10 C11
|
|
BOND C11 H11 C11 H12 C11 H13 C12 C13
|
|
BOND C12 H101 C12 H102 C13 C14 C13 H130
|
|
BOND C14 C15 C14 C16 C15 H151 C15 H152
|
|
BOND C15 H153 C16 H161 C16 H162 C16 H163
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 N6 ! N6 C6 C12 H6
|
|
DONO H6 N6
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
IC C8 C4 *N9 CM 1.3833 105.92 -179.96 126.58 1.4727
|
|
IC C4 N9 C8 N7 1.3870 105.92 0.37 114.22 1.3283
|
|
IC N7 N9 *C8 H8 1.3283 114.22 -179.95 121.58 1.0924
|
|
IC N9 C8 N7 C5 1.3833 114.22 -0.04 103.26 1.3978
|
|
IC C4 N7 *C5 C6 1.4033 111.26 178.62 131.63 1.4036
|
|
IC N7 C5 C6 N1 1.3978 131.63 179.79 117.86 1.3705
|
|
IC N1 C5 *C6 N6 1.3705 117.86 179.40 120.27 1.3753
|
|
IC C5 C6 N6 C12 1.4036 120.27 -173.54 126.28 1.4889
|
|
IC C12 C6 *N6 H6 1.4889 126.28 175.58 114.41 1.0203
|
|
IC C5 C6 N1 C2 1.4036 117.86 0.92 120.09 1.3615
|
|
IC C6 N1 C2 S10 1.3705 120.09 179.82 119.66 1.7495
|
|
IC S10 N1 *C2 N3 1.7495 119.66 -179.50 125.34 1.3569
|
|
IC C6 N6 C12 C13 1.3753 126.28 120.78 108.58 1.5091
|
|
IC C13 N6 *C12 H101 1.5091 108.58 119.63 108.45 1.1131
|
|
IC C13 N6 *C12 H102 1.5091 108.58 -123.78 110.79 1.1107
|
|
IC N1 C2 S10 C11 1.3615 119.66 1.51 98.93 1.8314
|
|
IC C2 S10 C11 H11 1.7495 98.93 -178.40 110.36 1.1111
|
|
IC H11 S10 *C11 H12 1.1111 110.36 119.33 111.94 1.1125
|
|
IC H11 S10 *C11 H13 1.1111 110.36 -119.06 111.62 1.1116
|
|
IC N6 C12 C13 C14 1.4889 108.58 -140.03 128.50 1.3468
|
|
IC C14 C12 *C13 H130 1.3468 128.50 -177.95 114.45 1.0988
|
|
IC C12 C13 C14 C15 1.5091 128.50 -179.25 120.72 1.5045
|
|
IC C15 C13 *C14 C16 1.5045 120.72 178.85 125.37 1.5050
|
|
IC C13 C14 C15 H151 1.3468 120.72 120.37 110.67 1.1113
|
|
IC H151 C14 *C15 H152 1.1113 110.67 118.97 110.79 1.1113
|
|
IC H151 C14 *C15 H153 1.1113 110.67 -120.45 112.97 1.1122
|
|
IC C13 C14 C16 H161 1.3468 125.37 -119.86 110.22 1.1110
|
|
IC H161 C14 *C16 H162 1.1110 110.22 121.01 114.23 1.1095
|
|
IC H161 C14 *C16 H163 1.1110 110.22 -118.29 109.68 1.1108
|
|
IC C4 N9 CM HM1 1.3870 126.58 -56.07 110.26 1.1129
|
|
IC HM1 N9 *CM HM2 1.1129 110.26 119.07 110.70 1.1125
|
|
IC HM1 N9 *CM HM3 1.1129 110.26 -120.28 112.09 1.1123
|
|
|
|
RESI BSIA 0.00 ! C12H17N5O1S1, 2-methylthio-N6-(cis-hydroxyisopentenyl) adenosine yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! H153 H161
|
|
ATOM C8 CG2R53 0.37 ! \ /
|
|
ATOM H8 HGR52 0.10 ! H152-C15 C16-H162
|
|
ATOM N7 NG2R50 -0.84 ! / \ / \
|
|
ATOM C5 CG2RC0 0.28 ! H151 C14 O16-H16O
|
|
ATOM C6 CG2R64 0.38 ! //
|
|
ATOM N6 NG311 -0.48 ! H130-C13
|
|
ATOM H6 HGPAM1 0.36 ! \
|
|
ATOM N1 NG2R62 -0.58 ! H121-C12 H6
|
|
ATOM C2 CG2R64 0.63 ! / \ /
|
|
ATOM N3 NG2R62 -0.76 ! H122 N6
|
|
ATOM C4 CG2RC0 0.48 ! |
|
|
ATOM C12 CG321 -0.00 ! C6
|
|
ATOM H121 HGA2 0.09 ! // \
|
|
ATOM H122 HGA2 0.09 ! H11 N1 C5--N7\\
|
|
ATOM S2 SG311 -0.28 ! \ | || C8-H8
|
|
ATOM C11 CG331 -0.10 ! H12 -C11 C2 C4--N9/
|
|
ATOM H11 HGA3 0.09 ! / \ / \\ / \
|
|
ATOM H12 HGA3 0.09 ! H13 S2 N3 \
|
|
ATOM H13 HGA3 0.09 ! \
|
|
GROUP ! \
|
|
ATOM C13 CG2D1 -0.15 ! \
|
|
ATOM H130 HGA4 0.15
|
|
GROUP
|
|
ATOM C14 CG2D1 0.00
|
|
ATOM C15 CG331 -0.27
|
|
ATOM H151 HGA3 0.09
|
|
ATOM H152 HGA3 0.09
|
|
ATOM H153 HGA3 0.09
|
|
GROUP
|
|
ATOM C16 CG321 0.05
|
|
ATOM H161 HGA2 0.09
|
|
ATOM H162 HGA2 0.09
|
|
ATOM O16 OG311 -0.65
|
|
ATOM H16O HGP1 0.42
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C12 N6 H6 N1 C2
|
|
BOND C2 N3 C2 S2 N3 C4 C12 H121
|
|
BOND C12 C13 C12 H122 C13 H130 C13 C14
|
|
BOND C14 C15 C14 C16 C15 H151 C15 H152
|
|
BOND C15 H153 C16 O16 C16 H162 C16 H161
|
|
BOND O16 H16O S2 C11 C11 H13 C11 H12
|
|
BOND C11 H11
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 N6 ! N6 C6 C12 H6
|
|
DONO H6 N6
|
|
DONO H16O O16
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O16
|
|
IC C8 C4 *N9 CM 1.3846 105.86 179.50 126.78 1.4703
|
|
IC C4 N9 C8 N7 1.3849 105.86 0.11 114.17 1.3274
|
|
IC N7 N9 *C8 H8 1.3274 114.17 -180.00 121.29 1.0922
|
|
IC N9 C8 N7 C5 1.3846 114.17 -0.04 103.30 1.3984
|
|
IC C4 N7 *C5 C6 1.4015 111.16 179.65 131.61 1.4035
|
|
IC N7 C5 C6 N6 1.3984 131.61 0.23 119.89 1.3770
|
|
IC N6 C5 *C6 N1 1.3770 119.89 -179.57 117.84 1.3705
|
|
IC C5 C6 N6 C12 1.4035 119.89 -176.64 126.86 1.4880
|
|
IC C12 C6 *N6 H6 1.4880 126.86 175.50 114.15 1.0202
|
|
IC C5 C6 N1 C2 1.4035 117.84 -0.60 119.97 1.3627
|
|
IC C6 N1 C2 S2 1.3705 119.97 -179.84 119.85 1.7502
|
|
IC S2 N1 *C2 N3 1.7502 119.85 -179.66 125.46 1.3553
|
|
IC C6 N6 C12 C13 1.3770 126.86 108.43 108.59 1.5101
|
|
IC C13 N6 *C12 H121 1.5101 108.59 119.44 108.35 1.1137
|
|
IC H121 N6 *C12 H122 1.1137 108.35 116.31 110.44 1.1116
|
|
IC N1 C2 S2 C11 1.3627 119.85 -2.21 98.85 1.8310
|
|
IC C2 S2 C11 H13 1.7502 98.85 -178.05 110.44 1.1119
|
|
IC H13 S2 *C11 H12 1.1119 110.44 119.06 111.63 1.1119
|
|
IC H13 S2 *C11 H11 1.1119 110.44 -119.41 111.76 1.1117
|
|
IC N6 C12 C13 C14 1.4880 108.59 -145.90 128.36 1.3524
|
|
IC C14 C12 *C13 H130 1.3524 128.36 -173.81 113.95 1.0994
|
|
IC C12 C13 C14 C16 1.5101 128.36 179.30 119.86 1.5148
|
|
IC C16 C13 *C14 C15 1.5148 119.86 178.68 122.65 1.5112
|
|
IC C13 C14 C15 H151 1.3524 122.65 -123.08 109.62 1.1118
|
|
IC H151 C14 *C15 H152 1.1118 109.62 119.85 114.47 1.1100
|
|
IC H151 C14 *C15 H153 1.1118 109.62 -118.25 110.84 1.1104
|
|
IC C13 C14 C16 O16 1.3524 119.86 114.21 110.17 1.4271
|
|
IC O16 C14 *C16 H162 1.4271 110.17 119.84 109.58 1.1140
|
|
IC O16 C14 *C16 H161 1.4271 110.17 -120.91 112.63 1.1158
|
|
IC C14 C16 O16 H16O 1.5148 110.17 175.43 108.12 0.9621
|
|
IC C4 N9 CM HM1 1.3849 126.78 53.61 110.47 1.1116
|
|
IC HM1 N9 *CM HM2 1.1116 110.47 120.63 112.18 1.1122
|
|
IC HM1 N9 *CM HM3 1.1116 110.47 -118.92 110.22 1.1121
|
|
|
|
RESI BHNA -1.00 ! C12H15N6O4, N6-hydroxynorvalylcarbamoyladenosine yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.03 ! H161 H162
|
|
ATOM C8 CG2R53 0.34 ! | /
|
|
ATOM H8 HGR52 0.12 ! H151 C16-H163
|
|
ATOM N7 NG2R50 -0.75 ! \ /
|
|
ATOM C5 CG2RC0 0.28 ! H152-C15 O14-H14O
|
|
ATOM C6 CG2R64 0.70 ! \ /
|
|
ATOM N6 NG2S1 -0.58 ! O10 C14-H14
|
|
ATOM H6 HGP1 0.33 ! || /
|
|
ATOM N1 NG2R62 -0.74 ! H6 C10 C12-H12
|
|
ATOM C2 CG2R64 0.49 ! \ / \ / \
|
|
ATOM H2 HGR62 0.12 ! N6 N11 C13-ODA (-)
|
|
ATOM N3 NG2R62 -0.78 ! | | ||
|
|
ATOM C4 CG2RC0 0.41 ! | H11 ODB
|
|
ATOM C10 CG2O6 0.60 ! C6
|
|
ATOM O10 OG2D1 -0.50 ! // \
|
|
ATOM N11 NG2S1 -0.48 ! N1 C5--N7\\
|
|
ATOM H11 HGP1 0.29 ! | || C8-H8
|
|
ATOM C12 CG311 0.09 ! C2 C4--N9/
|
|
ATOM H12 HGA1 0.09 ! / \\ / \
|
|
GROUP ! H2 N3 \
|
|
ATOM C13 CG2O3 0.52 ! \
|
|
ATOM ODA OG2D2 -0.76 ! \
|
|
ATOM ODB OG2D2 -0.76 ! \
|
|
GROUP
|
|
ATOM C14 CG311 0.14
|
|
ATOM H14 HGA1 0.09
|
|
ATOM O14 OG311 -0.65
|
|
ATOM H14O HGP1 0.42
|
|
ATOM C15 CG321 -0.18
|
|
ATOM H151 HGA2 0.09
|
|
ATOM H152 HGA2 0.09
|
|
ATOM C16 CG331 -0.27
|
|
ATOM H161 HGA3 0.09
|
|
ATOM H162 HGA3 0.09
|
|
ATOM H163 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C10 N6 H6 N1 C2
|
|
BOND C2 N3 C2 H2 N3 C4 C10 N11
|
|
BOND C10 O10 N11 C12 N11 H11 C12 C14
|
|
BOND C12 C13 C12 H12 C14 C15 C14 O14
|
|
BOND C14 H14 C15 C16 C15 H151 C15 H152
|
|
BOND C16 H161 C16 H162 C16 H163 C13 ODA
|
|
BOND C13 ODB O14 H14O
|
|
BOND CM N9
|
|
IMPR C10 N6 N11 O10 C13 ODB ODA C12 C6 C5 N1 N6
|
|
DONO H6 N6
|
|
DONO H11 N11
|
|
DONO H14O O14
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O10 C10
|
|
ACCE O14
|
|
ACCE ODA C13
|
|
ACCE ODB C13
|
|
IC C8 C4 *N9 CM 1.3819 106.06 179.90 126.27 1.4710
|
|
IC C4 N9 C8 N7 1.3842 106.06 0.17 113.86 1.3264
|
|
IC N7 N9 *C8 H8 1.3264 113.86 179.95 121.64 1.0918
|
|
IC N9 C8 N7 C5 1.3819 113.86 -0.35 103.64 1.4041
|
|
IC C4 N7 *C5 C6 1.3977 110.65 179.95 132.48 1.3996
|
|
IC N7 C5 C6 N6 1.4041 132.48 0.94 114.92 1.3884
|
|
IC N6 C5 *C6 N1 1.3884 114.92 -179.98 118.10 1.3707
|
|
IC C5 C6 N6 C10 1.3996 114.92 179.06 126.95 1.3521
|
|
IC C10 C6 *N6 H6 1.3521 126.95 -168.86 113.79 0.9877
|
|
IC C5 C6 N1 C2 1.3996 118.10 -1.31 120.37 1.3530
|
|
IC C6 N1 C2 N3 1.3707 120.37 1.22 124.77 1.3571
|
|
IC N3 N1 *C2 H2 1.3571 124.77 179.21 117.37 1.0937
|
|
IC C6 N6 C10 N11 1.3884 126.95 -172.26 108.07 1.3577
|
|
IC N11 N6 *C10 O10 1.3577 108.07 176.45 126.69 1.2214
|
|
IC N6 C10 N11 C12 1.3521 108.07 147.67 123.28 1.4563
|
|
IC C12 C10 *N11 H11 1.4563 123.28 -135.21 117.07 0.9965
|
|
IC C10 N11 C12 C14 1.3577 123.28 131.55 113.81 1.5304
|
|
IC C14 N11 *C12 C13 1.5304 113.81 116.82 105.55 1.5441
|
|
IC C14 N11 *C12 H12 1.5304 113.81 -125.18 111.57 1.1119
|
|
IC N11 C12 C13 ODA 1.4563 105.55 144.29 117.39 1.2566
|
|
IC ODA C12 *C13 ODB 1.2566 117.39 179.78 114.93 1.2643
|
|
IC N11 C12 C14 C15 1.4563 113.81 178.58 113.56 1.5512
|
|
IC C15 C12 *C14 O14 1.5512 113.56 120.83 111.39 1.4242
|
|
IC C15 C12 *C14 H14 1.5512 113.56 -120.94 108.33 1.1156
|
|
IC C12 C14 O14 H14O 1.5304 111.39 -169.46 103.47 0.9572
|
|
IC C12 C14 C15 C16 1.5304 113.56 175.68 114.98 1.5399
|
|
IC C16 C14 *C15 H151 1.5399 114.98 120.91 108.23 1.1140
|
|
IC C16 C14 *C15 H152 1.5399 114.98 -123.60 108.54 1.1126
|
|
IC C14 C15 C16 H161 1.5512 114.98 173.23 109.77 1.1118
|
|
IC H161 C15 *C16 H162 1.1118 109.77 119.41 111.24 1.1093
|
|
IC H161 C15 *C16 H163 1.1118 109.77 -119.21 110.22 1.1110
|
|
IC C4 N9 CM HM1 1.3842 126.27 59.71 109.97 1.1127
|
|
IC HM1 N9 *CM HM2 1.1127 109.97 120.81 112.41 1.1111
|
|
IC HM1 N9 *CM HM3 1.1127 109.97 -118.34 109.96 1.1124
|
|
|
|
RESI B26A -1.00 ! C13H17N6O4S1, 2-methylthio-N6-hydroxynorvalyl carbamoyladenosine yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! H161 H162
|
|
ATOM C8 CG2R53 0.37 ! | /
|
|
ATOM H8 HGR52 0.10 ! H151 C16-H163
|
|
ATOM N7 NG2R50 -0.84 ! \ /
|
|
ATOM C5 CG2RC0 0.28 ! H152-C15 O14-H14O
|
|
ATOM C6 CG2R64 0.43 ! \ /
|
|
ATOM N1 NG2R62 -0.58 ! O10 C14-H14
|
|
ATOM C2 CG2R64 0.63 ! || /
|
|
ATOM N3 NG2R62 -0.76 ! H6 C10 C12-H12
|
|
ATOM C4 CG2RC0 0.48 ! \ / \ / \
|
|
ATOM S2 SG311 -0.28 ! N6 N11 C13-ODA (-)
|
|
ATOM C2M CG331 -0.09 ! | | ||
|
|
ATOM H21 HGA3 0.09 ! | H11 ODB
|
|
ATOM H22 HGA3 0.09 ! C6
|
|
ATOM H23 HGA3 0.09 ! // \
|
|
ATOM N6 NG2S1 -0.43 ! H21 N1 C5--N7\\
|
|
ATOM H6 HGP1 0.32 ! \ | || C8-H8
|
|
ATOM C10 CG2O6 0.60 ! H22 -C2M C2 C4--N9/
|
|
ATOM O10 OG2D1 -0.50 ! / \ / \\ / \
|
|
ATOM N11 NG2S1 -0.48 ! H23 S2 N3 \
|
|
ATOM H11 HGP1 0.31 ! \
|
|
ATOM C12 CG311 0.09 ! \
|
|
ATOM H12 HGA1 0.09 ! \
|
|
GROUP
|
|
ATOM C13 CG2O3 0.52
|
|
ATOM ODA OG2D2 -0.76
|
|
ATOM ODB OG2D2 -0.76
|
|
GROUP
|
|
ATOM C14 CG311 0.14
|
|
ATOM H14 HGA1 0.09
|
|
ATOM O14 OG311 -0.65
|
|
ATOM H14O HGP1 0.42
|
|
ATOM C15 CG321 -0.18
|
|
ATOM H151 HGA2 0.09 ! !!!! PATCH 6AH for the carboxylic acid form
|
|
ATOM H152 HGA2 0.09
|
|
ATOM C16 CG331 -0.27
|
|
ATOM H161 HGA3 0.09
|
|
ATOM H162 HGA3 0.09
|
|
ATOM H163 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C10 N6 H6 N1 C2
|
|
BOND C2 N3 C2 S2 N3 C4 C10 N11
|
|
BOND C10 O10 N11 C12 N11 H11 C12 C14
|
|
BOND C12 C13 C12 H12 C14 C15 C14 O14
|
|
BOND C14 H14 C15 C16 C15 H151 C15 H152
|
|
BOND C16 H161 C16 H162 C16 H163 C13 ODA
|
|
BOND C13 ODB O14 H14O S2 C2M C2M H21
|
|
BOND C2M H22 C2M H23
|
|
BOND CM N9
|
|
IMPR C10 N6 N11 O10 C13 ODB ODA C12 C6 C5 N1 N6
|
|
DONO H6 N6
|
|
DONO H11 N11
|
|
DONO H14O O14
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O10 C10
|
|
ACCE O14
|
|
ACCE ODA C13
|
|
ACCE ODB C13
|
|
IC C8 C4 *N9 CM 1.3838 105.98 179.97 126.30 1.4719
|
|
IC C4 N9 C8 N7 1.3830 105.98 0.13 114.05 1.3277
|
|
IC N7 N9 *C8 H8 1.3277 114.05 179.75 121.57 1.0918
|
|
IC N9 C8 N7 C5 1.3838 114.05 -0.27 103.41 1.3975
|
|
IC C4 N7 *C5 C6 1.4028 111.05 179.95 131.81 1.3940
|
|
IC N7 C5 C6 N6 1.3975 131.81 1.79 115.31 1.3944
|
|
IC N6 C5 *C6 N1 1.3944 115.31 178.27 117.78 1.3690
|
|
IC C5 C6 N1 C2 1.3940 117.78 -0.34 120.44 1.3571
|
|
IC C6 N1 C2 S2 1.3690 120.44 -179.52 119.51 1.7505
|
|
IC S2 N1 *C2 N3 1.7505 119.51 -179.53 125.20 1.3565
|
|
IC N1 C2 S2 C2M 1.3571 119.51 3.15 98.46 1.8339
|
|
IC C2 S2 C2M H21 1.7505 98.46 178.82 110.76 1.1111
|
|
IC H21 S2 *C2M H22 1.1111 110.76 119.70 111.99 1.1123
|
|
IC H21 S2 *C2M H23 1.1111 110.76 -119.37 111.90 1.1135
|
|
IC C5 C6 N6 C10 1.3940 115.31 -177.53 126.48 1.3587
|
|
IC C10 C6 *N6 H6 1.3587 126.48 -168.76 113.84 0.9890
|
|
IC C6 N6 C10 N11 1.3944 126.48 -161.67 109.34 1.3586
|
|
IC N11 N6 *C10 O10 1.3586 109.34 177.73 125.93 1.2241
|
|
IC N6 C10 N11 C12 1.3587 109.34 151.27 122.63 1.4559
|
|
IC C12 C10 *N11 H11 1.4559 122.63 -131.78 116.59 0.9997
|
|
IC C10 N11 C12 C14 1.3586 122.63 135.32 113.77 1.5285
|
|
IC C14 N11 *C12 C13 1.5285 113.77 116.83 105.22 1.5426
|
|
IC C14 N11 *C12 H12 1.5285 113.77 -125.16 111.73 1.1128
|
|
IC N11 C12 C13 ODA 1.4559 105.22 144.35 117.54 1.2556
|
|
IC ODA C12 *C13 ODB 1.2556 117.54 179.85 114.59 1.2655
|
|
IC N11 C12 C14 C15 1.4559 113.77 -180.00 113.34 1.5496
|
|
IC C15 C12 *C14 O14 1.5496 113.34 120.54 111.21 1.4253
|
|
IC C15 C12 *C14 H14 1.5496 113.34 -121.12 108.51 1.1161
|
|
IC C12 C14 O14 H14O 1.5285 111.21 -169.34 103.51 0.9575
|
|
IC C12 C14 C15 C16 1.5285 113.34 177.64 114.88 1.5390
|
|
IC C16 C14 *C15 H151 1.5390 114.88 120.91 108.28 1.1146
|
|
IC C16 C14 *C15 H152 1.5390 114.88 -123.55 108.55 1.1120
|
|
IC C14 C15 C16 H161 1.5496 114.88 174.09 109.70 1.1115
|
|
IC H161 C15 *C16 H162 1.1115 109.70 119.59 111.37 1.1093
|
|
IC H161 C15 *C16 H163 1.1115 109.70 -118.96 110.24 1.1113
|
|
IC C4 N9 CM HM1 1.3830 126.30 58.24 109.90 1.1120
|
|
IC HM1 N9 *CM HM2 1.1120 109.90 120.71 112.31 1.1118
|
|
IC HM1 N9 *CM HM3 1.1120 109.90 -118.42 110.04 1.1126
|
|
|
|
RESI B66A -1.00 ! C12H15N6O4, N6-methyl-N6-threonylcarbamoyladenosine, AET yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! H152 H153
|
|
ATOM C8 CG2R53 0.39 ! \ /
|
|
ATOM H8 HGR52 0.09 ! H151-C15 O14-H14O
|
|
ATOM N7 NG2R50 -0.81 ! \ /
|
|
ATOM C5 CG2RC0 0.35 ! H61 O10 C14-H14
|
|
ATOM C6 CG2R64 0.60 ! \ || /
|
|
ATOM N1 NG2R62 -0.68 ! H62-CM6 C10 C12-H12
|
|
ATOM C2 CG2R64 0.39 ! / \ / \ / \
|
|
ATOM H2 HGR62 0.14 ! H63 N6 N11 C13-ODA (-)
|
|
ATOM N3 NG2R62 -0.82 ! | | ||
|
|
ATOM C4 CG2RC0 0.57 ! | H11 ODB
|
|
ATOM N6 NG2S0 -0.49 ! C6
|
|
ATOM CM6 CG331 -0.08 ! // \
|
|
ATOM H61 HGA3 0.09 ! N1 C5--N7\\
|
|
ATOM H62 HGA3 0.09 ! | || C8-H8
|
|
ATOM H63 HGA3 0.09 ! C2 C4--N9/
|
|
ATOM C10 CG2O6 0.49 ! / \\ / \
|
|
ATOM O10 OG2D1 -0.48 ! H2 N3 \
|
|
ATOM N11 NG2S1 -0.44 ! \
|
|
ATOM H11 HGP1 0.30 ! \
|
|
ATOM C12 CG311 0.13 ! \
|
|
ATOM H12 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG2O3 0.52
|
|
ATOM ODA OG2D2 -0.76
|
|
ATOM ODB OG2D2 -0.76
|
|
GROUP
|
|
ATOM C14 CG311 0.14
|
|
ATOM H14 HGA1 0.09
|
|
ATOM O14 OG311 -0.65
|
|
ATOM H14O HGP1 0.42
|
|
ATOM C15 CG331 -0.27 ! !!!! PATCH 6AH for the carboxylic acid form
|
|
ATOM H151 HGA3 0.09
|
|
ATOM H152 HGA3 0.09
|
|
ATOM H153 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C10 N6 CM6 N1 C2
|
|
BOND C2 N3 C2 H2 N3 C4 C10 O10
|
|
BOND C10 N11 N11 C12 N11 H11 C12 C13
|
|
BOND C12 C14 C12 H12 C13 ODA C13 ODB
|
|
BOND C14 O14 C14 C15 C14 H14 O14 H14O
|
|
BOND C15 H151 C15 H152 C15 H153 CM6 H61
|
|
BOND CM6 H62 CM6 H63
|
|
BOND CM N9
|
|
IMPR C10 N6 N11 O10 C13 ODB ODA C12 C6 C5 N1 N6
|
|
DONO H11 N11
|
|
DONO H14O O14
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O10 C10
|
|
ACCE O14
|
|
ACCE ODA C13
|
|
ACCE ODB C13
|
|
IC C8 C4 *N9 CM 1.3760 106.03 -179.93 126.37 1.4731
|
|
IC C4 N9 C8 N7 1.3842 106.03 0.04 114.06 1.3226
|
|
IC N7 N9 *C8 H8 1.3226 114.06 179.87 121.53 1.0921
|
|
IC N9 C8 N7 C5 1.3760 114.06 -0.21 104.23 1.4146
|
|
IC C4 N7 *C5 C6 1.4062 109.29 180.00 133.54 1.4229
|
|
IC N7 C5 C6 N6 1.4146 133.54 1.28 126.39 1.4277
|
|
IC N6 C5 *C6 N1 1.4277 126.39 178.24 114.86 1.3870
|
|
IC C5 C6 N1 C2 1.4229 114.86 0.73 123.03 1.3498
|
|
IC C6 N1 C2 N3 1.3870 123.03 -0.22 124.41 1.3476
|
|
IC N3 N1 *C2 H2 1.3476 124.41 179.96 117.30 1.0961
|
|
IC C5 C6 N6 C10 1.4229 126.39 -179.15 121.99 1.3765
|
|
IC C10 C6 *N6 CM6 1.3765 121.99 -172.08 120.90 1.4710
|
|
IC C6 N6 CM6 H61 1.4277 120.90 -164.11 111.56 1.1151
|
|
IC H61 N6 *CM6 H62 1.1151 111.56 116.84 108.98 1.1094
|
|
IC H61 N6 *CM6 H63 1.1151 111.56 -122.23 108.26 1.1139
|
|
IC C6 N6 C10 N11 1.4277 121.99 -138.09 111.29 1.3622
|
|
IC N11 N6 *C10 O10 1.3622 111.29 -179.80 125.94 1.2261
|
|
IC N6 C10 N11 C12 1.3765 111.29 161.02 123.60 1.4535
|
|
IC C12 C10 *N11 H11 1.4535 123.60 -134.37 116.18 1.0018
|
|
IC C10 N11 C12 C14 1.3622 123.60 107.19 114.64 1.5331
|
|
IC C14 N11 *C12 C13 1.5331 114.64 118.14 106.26 1.5501
|
|
IC C13 N11 *C12 H12 1.5501 106.26 116.65 110.63 1.1111
|
|
IC N11 C12 C13 ODA 1.4535 106.26 178.70 116.17 1.2605
|
|
IC ODA C12 *C13 ODB 1.2605 116.17 178.56 116.18 1.2637
|
|
IC N11 C12 C14 O14 1.4535 114.64 -178.54 111.57 1.4249
|
|
IC O14 C12 *C14 C15 1.4249 111.57 119.01 110.89 1.5375
|
|
IC O14 C12 *C14 H14 1.4249 111.57 -120.84 109.50 1.1151
|
|
IC C12 C14 O14 H14O 1.5331 111.57 -42.06 101.39 0.9846
|
|
IC C12 C14 C15 H151 1.5331 110.89 -178.38 110.18 1.1099
|
|
IC H151 C14 *C15 H152 1.1099 110.18 119.85 109.89 1.1103
|
|
IC H151 C14 *C15 H153 1.1099 110.18 -120.46 110.72 1.1094
|
|
IC C4 N9 CM HM1 1.3842 126.37 -58.53 110.24 1.1128
|
|
IC HM1 N9 *CM HM2 1.1128 110.24 118.36 110.05 1.1131
|
|
IC HM1 N9 *CM HM3 1.1128 110.24 -120.94 112.56 1.1126
|
|
|
|
RESI BT6A -1.00 ! C11H13N6O4, N6-threonylcarbamoyladenosine, 6TA yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! H152 H153
|
|
ATOM C8 CG2R53 0.39 ! \ /
|
|
ATOM H8 HGR52 0.09 ! H151-C15 O14-H14O
|
|
ATOM N7 NG2R50 -0.81 ! \ /
|
|
ATOM C5 CG2RC0 0.35 ! O10 C14-H14
|
|
ATOM C6 CG2R64 0.66 ! || /
|
|
ATOM N6 NG2S1 -0.68 ! H6 C10 C12-H12
|
|
ATOM H6 HGP1 0.32 ! \ / \ / \
|
|
ATOM N1 NG2R62 -0.68 ! N6 N11 C13-ODA (-)
|
|
ATOM C2 CG2R64 0.39 ! | | ||
|
|
ATOM H2 HGR62 0.14 ! | H11 ODB
|
|
ATOM N3 NG2R62 -0.82 ! C6
|
|
ATOM C4 CG2RC0 0.57 ! // \
|
|
ATOM C10 CG2O6 0.60 ! N1 C5--N7\\
|
|
ATOM O10 OG2D1 -0.50 ! | || C8-H8
|
|
ATOM N11 NG2S1 -0.48 ! C2 C4--N9/
|
|
ATOM H11 HGP1 0.29 ! / \\ / \
|
|
ATOM C12 CG311 0.09 ! H2 N3 \
|
|
ATOM H12 HGA1 0.09 ! \
|
|
GROUP ! \
|
|
ATOM C13 CG2O3 0.52 ! \
|
|
ATOM ODA OG2D2 -0.76
|
|
ATOM ODB OG2D2 -0.76
|
|
GROUP
|
|
ATOM C14 CG311 0.14
|
|
ATOM H14 HGA1 0.09
|
|
ATOM O14 OG311 -0.65
|
|
ATOM H14O HGP1 0.42
|
|
ATOM C15 CG331 -0.27
|
|
ATOM H151 HGA3 0.09
|
|
ATOM H152 HGA3 0.09
|
|
ATOM H153 HGA3 0.09 ! !!!! PATCH 6AH for the carboxylic acid form
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C10 N6 H6 N1 C2
|
|
BOND C2 N3 C2 H2 N3 C4 C10 O10
|
|
BOND C10 N11 N11 C12 N11 H11 C12 C13
|
|
BOND C12 C14 C12 H12 C13 ODA C13 ODB
|
|
BOND C14 O14 C14 C15 C14 H14 O14 H14O
|
|
BOND C15 H151 C15 H152 C15 H153
|
|
BOND CM N9
|
|
IMPR C10 N6 N11 O10 C13 ODB ODA C12 C6 C5 N1 N6
|
|
DONO H6 N6
|
|
DONO H11 N11
|
|
DONO H14O O14
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O10 C10
|
|
ACCE O14
|
|
ACCE ODA C13
|
|
ACCE ODB C13
|
|
IC C8 C4 *N9 CM 1.3828 106.09 179.99 126.44 1.4731
|
|
IC C4 N9 C8 N7 1.3849 106.09 0.11 113.99 1.3240
|
|
IC N7 N9 *C8 H8 1.3240 113.99 179.92 121.59 1.0916
|
|
IC N9 C8 N7 C5 1.3828 113.99 -0.25 103.48 1.4083
|
|
IC C4 N7 *C5 C6 1.3970 110.73 179.73 132.83 1.4006
|
|
IC N7 C5 C6 N6 1.4083 132.83 1.51 115.74 1.3912
|
|
IC N6 C5 *C6 N1 1.3912 115.74 179.14 117.95 1.3716
|
|
IC C5 C6 N6 C10 1.4006 115.74 -179.30 126.67 1.3512
|
|
IC C10 C6 *N6 H6 1.3512 126.67 -166.81 114.36 0.9900
|
|
IC C5 C6 N1 C2 1.4006 117.95 -0.59 120.88 1.3530
|
|
IC C6 N1 C2 N3 1.3716 120.88 0.62 124.48 1.3554
|
|
IC N3 N1 *C2 H2 1.3554 124.48 179.69 117.26 1.0948
|
|
IC C6 N6 C10 N11 1.3912 126.67 -165.14 108.04 1.3549
|
|
IC N11 N6 *C10 O10 1.3549 108.04 177.28 126.98 1.2213
|
|
IC N6 C10 N11 C12 1.3512 108.04 148.36 123.11 1.4555
|
|
IC C12 C10 *N11 H11 1.4555 123.11 -132.28 115.99 1.0021
|
|
IC C10 N11 C12 C14 1.3549 123.11 113.44 114.35 1.5303
|
|
IC C14 N11 *C12 C13 1.5303 114.35 118.53 106.46 1.5501
|
|
IC C13 N11 *C12 H12 1.5501 106.46 116.72 110.75 1.1118
|
|
IC N11 C12 C13 ODA 1.4555 106.46 179.84 116.22 1.2604
|
|
IC ODA C12 *C13 ODB 1.2604 116.22 178.93 116.06 1.2629
|
|
IC N11 C12 C14 O14 1.4555 114.35 -178.22 111.42 1.4232
|
|
IC O14 C12 *C14 C15 1.4232 111.42 118.82 110.51 1.5366
|
|
IC O14 C12 *C14 H14 1.4232 111.42 -120.88 109.63 1.1155
|
|
IC C12 C14 O14 H14O 1.5303 111.42 -42.18 100.98 0.9855
|
|
IC C12 C14 C15 H151 1.5303 110.51 -177.51 110.26 1.1098
|
|
IC H151 C14 *C15 H152 1.1098 110.26 119.93 109.79 1.1100
|
|
IC H151 C14 *C15 H153 1.1098 110.26 -120.38 110.57 1.1095
|
|
IC C4 N9 CM HM1 1.3849 126.44 60.23 110.19 1.1136
|
|
IC HM1 N9 *CM HM2 1.1136 110.19 120.70 112.45 1.1118
|
|
IC HM1 N9 *CM HM3 1.1136 110.19 -118.52 110.16 1.1121
|
|
|
|
RESI B12A -1.00 ! C12H15N6O4S1, 2-methylthio-N6-threonyl carbamoyladenosine, STA yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! H152 H153
|
|
ATOM C8 CG2R53 0.37 ! \ /
|
|
ATOM H8 HGR52 0.10 ! H151-C15 O14-H14O
|
|
ATOM N7 NG2R50 -0.84 ! \ /
|
|
ATOM C5 CG2RC0 0.28 ! O10 C14-H14
|
|
ATOM C6 CG2R64 0.43 ! || /
|
|
ATOM N1 NG2R62 -0.58 ! H6 C10 C12-H12
|
|
ATOM C2 CG2R64 0.63 ! \ / \ / \
|
|
ATOM N3 NG2R62 -0.76 ! N6 N11 C13-ODA (-)
|
|
ATOM C4 CG2RC0 0.48 ! | | ||
|
|
ATOM S2 SG311 -0.28 ! | H11 ODB
|
|
ATOM C2M CG331 -0.09 ! C6
|
|
ATOM H21 HGA3 0.09 ! // \
|
|
ATOM H22 HGA3 0.09 ! H21 N1 C5--N7\\
|
|
ATOM H23 HGA3 0.09 ! \ | || C8-H8
|
|
ATOM N6 NG2S1 -0.43 ! H22 -C2M C2 C4--N9/
|
|
ATOM H6 HGP1 0.32 ! / \ / \\ / \
|
|
ATOM C10 CG2O6 0.60 ! H23 S2 N3 \
|
|
ATOM O10 OG2D1 -0.50 ! \
|
|
ATOM N11 NG2S1 -0.48 ! \
|
|
ATOM H11 HGP1 0.31 ! \
|
|
ATOM C12 CG311 0.09
|
|
ATOM H12 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG2O3 0.52
|
|
ATOM ODA OG2D2 -0.76
|
|
ATOM ODB OG2D2 -0.76
|
|
GROUP
|
|
ATOM C14 CG311 0.14
|
|
ATOM H14 HGA1 0.09
|
|
ATOM O14 OG311 -0.65
|
|
ATOM H14O HGP1 0.42 ! !!!! PATCH 6AH for the carboxylic acid form
|
|
ATOM C15 CG331 -0.27
|
|
ATOM H151 HGA3 0.09
|
|
ATOM H152 HGA3 0.09
|
|
ATOM H153 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 H6 N6 C10 N1 C2
|
|
BOND C2 N3 C2 S2 N3 C4 S2 C2M
|
|
BOND C2M H21 C2M H22 C2M H23 C10 O10
|
|
BOND C10 N11 N11 C12 N11 H11 C12 C14
|
|
BOND C12 C13 C12 H12 C13 ODA C13 ODB
|
|
BOND C14 O14 C14 C15 C14 H14 O14 H14O
|
|
BOND C15 H151 C15 H152 C15 H153
|
|
BOND CM N9
|
|
IMPR C10 N6 N11 O10 C13 ODB ODA C12 C6 C5 N1 N6
|
|
DONO H6 N6
|
|
DONO H11 N11
|
|
DONO H14 O14
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O10 C10
|
|
ACCE O14
|
|
ACCE ODA C13
|
|
ACCE ODB C13
|
|
IC C8 C4 *N9 CM 1.3833 105.89 -179.99 126.48 1.4711
|
|
IC C4 N9 C8 N7 1.3846 105.89 -0.09 114.12 1.3274
|
|
IC N7 N9 *C8 H8 1.3274 114.12 -179.99 121.46 1.0924
|
|
IC N9 C8 N7 C5 1.3833 114.12 -0.17 103.37 1.3974
|
|
IC C4 N7 *C5 C6 1.4012 111.10 179.71 131.64 1.3929
|
|
IC N7 C5 C6 N6 1.3974 131.64 2.16 115.54 1.3944
|
|
IC N6 C5 *C6 N1 1.3944 115.54 178.29 117.77 1.3691
|
|
IC C5 C6 N1 C2 1.3929 117.77 -0.19 120.44 1.3579
|
|
IC C6 N1 C2 S2 1.3691 120.44 -179.86 119.45 1.7512
|
|
IC S2 N1 *C2 N3 1.7512 119.45 -179.88 125.19 1.3571
|
|
IC N1 C2 S2 C2M 1.3579 119.45 2.95 98.34 1.8338
|
|
IC C2 S2 C2M H21 1.7512 98.34 178.67 110.79 1.1109
|
|
IC H21 S2 *C2M H22 1.1109 110.79 119.71 112.02 1.1120
|
|
IC H21 S2 *C2M H23 1.1109 110.79 -119.27 111.83 1.1133
|
|
IC C5 C6 N6 C10 1.3929 115.54 -174.55 126.36 1.3557
|
|
IC C10 C6 *N6 H6 1.3557 126.36 -167.67 113.84 0.9908
|
|
IC C6 N6 C10 N11 1.3944 126.36 -163.27 109.52 1.3585
|
|
IC N11 N6 *C10 O10 1.3585 109.52 178.15 126.51 1.2243
|
|
IC N6 C10 N11 C12 1.3557 109.52 151.13 122.73 1.4547
|
|
IC C12 C10 *N11 H11 1.4547 122.73 -128.48 115.96 1.0052
|
|
IC C10 N11 C12 C14 1.3585 122.73 118.24 114.45 1.5293
|
|
IC C14 N11 *C12 C13 1.5293 114.45 117.90 105.41 1.5484
|
|
IC C14 N11 *C12 H12 1.5293 114.45 -125.45 111.20 1.1125
|
|
IC N11 C12 C13 ODA 1.4547 105.41 179.83 116.25 1.2601
|
|
IC ODA C12 *C13 ODB 1.2601 116.25 178.73 115.70 1.2621
|
|
IC N11 C12 C14 O14 1.4547 114.45 -177.81 111.15 1.4233
|
|
IC O14 C12 *C14 C15 1.4233 111.15 118.90 110.44 1.5376
|
|
IC O14 C12 *C14 H14 1.4233 111.15 -120.85 109.87 1.1149
|
|
IC C12 C14 O14 H14O 1.5293 111.15 -43.61 101.27 0.9847
|
|
IC C12 C14 C15 H151 1.5293 110.44 -177.17 110.28 1.1094
|
|
IC H151 C14 *C15 H152 1.1094 110.28 119.82 109.96 1.1104
|
|
IC H151 C14 *C15 H153 1.1094 110.28 -120.17 110.58 1.1091
|
|
IC C4 N9 CM HM1 1.3846 126.48 59.44 109.77 1.1129
|
|
IC HM1 N9 *CM HM2 1.1129 109.77 120.54 112.49 1.1125
|
|
IC HM1 N9 *CM HM3 1.1129 109.77 -118.49 110.17 1.1119
|
|
|
|
RESI B6GA -1.00 ! C9H9N6O3, N6-glycinylcarbamoyladenosine yxu
|
|
!RING 5 C4 C5 N7 C8 N9
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! O10 H122
|
|
ATOM C8 CG2R53 0.39 ! || /
|
|
ATOM H8 HGR52 0.09 ! H6 C10 C12-H121
|
|
ATOM N7 NG2R50 -0.81 ! \ / \ / \
|
|
ATOM C5 CG2RC0 0.35 ! N6 N11 C13-ODA (-)
|
|
ATOM C6 CG2R64 0.66 ! | | ||
|
|
ATOM N6 NG2S1 -0.68 ! | H11 ODB
|
|
ATOM H6 HGP1 0.32 ! C6
|
|
ATOM N1 NG2R62 -0.68 ! // \
|
|
ATOM C2 CG2R64 0.39 ! N1 C5--N7\\
|
|
ATOM H2 HGR62 0.14 ! | || C8-H8
|
|
ATOM N3 NG2R62 -0.82 ! C2 C4--N9/
|
|
ATOM C4 CG2RC0 0.57 ! / \\ / \
|
|
ATOM C10 CG2O6 0.60 ! H2 N3 \
|
|
ATOM O10 OG2D1 -0.50 ! \
|
|
ATOM N11 NG2S1 -0.48 ! \
|
|
ATOM H11 HGP1 0.29 ! \
|
|
ATOM C12 CG321 0.00
|
|
ATOM H121 HGA2 0.09
|
|
ATOM H122 HGA2 0.09
|
|
GROUP
|
|
ATOM C13 CG2O3 0.52
|
|
ATOM ODA OG2D2 -0.76
|
|
ATOM ODB OG2D2 -0.76
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 C10 N6 H6 N1 C2
|
|
BOND C2 N3 C2 H2 N3 C4 C10 N11
|
|
BOND C10 O10 N11 C12 N11 H11 C12 C13
|
|
BOND C12 H121 C12 H122 C13 ODA C13 ODB
|
|
BOND CM N9
|
|
IMPR C10 N6 N11 O10 C13 ODB ODA C12 C6 C5 N1 N6
|
|
DONO H11 N11
|
|
ACCE N3
|
|
ACCE N7
|
|
ACCE N1
|
|
ACCE O10 C10
|
|
ACCE ODA C13
|
|
ACCE ODB C13
|
|
IC C8 C4 *N9 CM 1.3827 106.04 179.98 126.26 1.4721
|
|
IC C4 N9 C8 N7 1.3855 106.04 -0.14 114.03 1.3246
|
|
IC N7 N9 *C8 H8 1.3246 114.03 179.96 121.59 1.0920
|
|
IC N9 C8 N7 C5 1.3827 114.03 -0.10 103.44 1.4079
|
|
IC C4 N7 *C5 C6 1.3963 110.79 -179.42 132.79 1.4007
|
|
IC N7 C5 C6 N6 1.4079 132.79 0.35 115.89 1.3916
|
|
IC N6 C5 *C6 N1 1.3916 115.89 -179.90 117.86 1.3720
|
|
IC C5 C6 N6 C10 1.4007 115.89 176.86 126.83 1.3532
|
|
IC C10 C6 *N6 H6 1.3532 126.83 -174.64 115.04 0.9894
|
|
IC C5 C6 N1 C2 1.4007 117.86 -0.89 120.98 1.3526
|
|
IC C6 N1 C2 N3 1.3720 120.98 0.41 124.40 1.3559
|
|
IC N3 N1 *C2 H2 1.3559 124.40 179.69 117.36 1.0945
|
|
IC C6 N6 C10 N11 1.3916 126.83 -178.01 108.66 1.3543
|
|
IC N11 N6 *C10 O10 1.3543 108.66 177.42 126.92 1.2226
|
|
IC N6 C10 N11 C12 1.3532 108.66 155.20 123.53 1.4507
|
|
IC C12 C10 *N11 H11 1.4507 123.53 -148.82 120.78 0.9991
|
|
IC C10 N11 C12 C13 1.3543 123.53 -154.16 109.75 1.5364
|
|
IC C13 N11 *C12 H121 1.5364 109.75 118.91 111.62 1.1113
|
|
IC C13 N11 *C12 H122 1.5364 109.75 -119.00 110.75 1.1087
|
|
IC N11 C12 C13 ODA 1.4507 109.75 -177.81 115.78 1.2570
|
|
IC ODA C12 *C13 ODB 1.2570 115.78 -179.95 116.16 1.2630
|
|
IC C4 N9 CM HM1 1.3855 126.26 -59.89 110.34 1.1125
|
|
IC HM1 N9 *CM HM2 1.1125 110.34 118.51 110.05 1.1136
|
|
IC HM1 N9 *CM HM3 1.1125 110.34 -120.93 112.46 1.1129
|
|
|
|
!!***guanines***
|
|
|
|
RESI B1MG 0.00 ! C7H9N5O1, 1-methylguanine yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.05 ! H11 O6
|
|
ATOM C8 CG2R53 0.25 ! | ||
|
|
ATOM H8 HGR52 0.13 ! H12-CM1 C6
|
|
ATOM N7 NG2R50 -0.62 ! | \ / \
|
|
ATOM C5 CG2RC0 -0.01 ! H13 N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.62 ! | || C8-H8
|
|
ATOM O6 OG2D4 -0.50 ! C2 C4--N9/
|
|
ATOM N1 NG2R61 -0.21 ! / \\ / \
|
|
ATOM C2 CG2R64 0.73 ! H21-N2 N3 \
|
|
ATOM N2 NG2S3 -0.64 ! | \
|
|
ATOM H21 HGP4 0.32 ! H22 \
|
|
ATOM H22 HGP4 0.32 ! \
|
|
ATOM N3 NG2R62 -0.77
|
|
ATOM C4 CG2RC0 0.29
|
|
ATOM CM1 CG331 -0.23
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 CM1 C2 N2
|
|
BOND C2 N3 N2 H21 N2 H22 N3 C4
|
|
BOND CM1 H11 CM1 H12 CM1 H13
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2 N2 H22 H21 C2
|
|
!ribose
|
|
IC C8 C4 *N9 CM 1.3791 105.54 -179.95 126.56 1.4896
|
|
IC C4 N9 C8 N7 1.3706 106.80 -0.25 113.01 1.3236
|
|
IC C8 N9 C4 C5 1.3756 106.80 0.28 104.92 1.3908
|
|
IC N9 C5 *C4 N3 1.3706 104.92 -178.38 128.79 1.3597
|
|
IC C5 C4 N3 C2 1.3908 128.79 -2.21 111.93 1.3155
|
|
IC C4 N3 C2 N1 1.3597 111.93 0.23 125.33 1.3775
|
|
IC N1 N3 *C2 N2 1.3775 125.33 -175.47 118.02 1.3874
|
|
IC N3 C2 N2 H21 1.3155 118.02 -11.87 109.98 1.0162
|
|
IC H21 C2 *N2 H22 1.0162 109.98 -128.49 115.91 1.0139
|
|
IC N3 C2 N1 C6 1.3155 125.33 2.33 124.21 1.4462
|
|
IC C6 C2 *N1 CM1 1.4462 124.21 -178.86 119.74 1.4639
|
|
IC C5 N1 *C6 O6 1.4356 110.25 -179.31 120.64 1.2270
|
|
IC N9 N7 *C8 H8 1.3756 113.01 -179.97 125.08 1.0827
|
|
IC C6 N1 CM1 H11 1.4462 116.04 -129.76 109.62 1.0911
|
|
IC H11 N1 *CM1 H12 1.0911 109.62 -121.75 111.06 1.0957
|
|
IC H11 N1 *CM1 H13 1.0911 109.62 120.02 106.67 1.0879
|
|
IC C4 N9 CM HM1 1.3797 126.25 61.01 109.91 1.1125
|
|
IC HM1 N9 *CM HM2 1.1125 109.91 120.71 112.26 1.1123
|
|
IC HM1 N9 *CM HM3 1.1125 109.91 -118.56 109.94 1.1113
|
|
DONO H21 N2
|
|
DONO H22 N2
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
ACCE N7
|
|
|
|
RESI B2MG 0.00 ! C7H9N5O1, N2-methylguanine yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.02 ! O6
|
|
ATOM C8 CG2R53 0.27 ! ||
|
|
ATOM H8 HGR52 0.14 ! C6
|
|
ATOM N7 NG2R50 -0.62 ! / \
|
|
ATOM C5 CG2RC0 0.03 ! H1-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.52 ! | || C8-H8
|
|
ATOM O6 OG2D4 -0.50 ! C2 C4--N9/
|
|
ATOM N1 NG2R61 -0.43 ! / \\ / \
|
|
ATOM H1 HGP1 0.32 ! H2 -N2 N3 \
|
|
ATOM C4 CG2RC0 0.29 ! | \
|
|
GROUP ! CM2 \
|
|
ATOM C2 CG2R64 0.68 ! / | \ \
|
|
ATOM N2 NG311 -0.47 ! H21 H22 H23 \
|
|
ATOM H2 HGPAM1 0.32 ! \
|
|
ATOM N3 NG2R62 -0.77
|
|
ATOM CM2 CG331 -0.03
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 H1 C2 N2
|
|
BOND C2 N3 N2 H2 N2 CM2 N3 C4
|
|
BOND CM2 H21 CM2 H22 CM2 H23
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2 ! N2 C2 CM2 H2
|
|
DONO H2 N2
|
|
DONO H1 N1
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
ACCE N7
|
|
IC C8 C4 *N9 CM 1.3802 105.93 179.98 126.25 1.4689
|
|
IC C4 N9 C8 N7 1.3797 105.93 0.03 113.75 1.3249
|
|
IC N7 N9 *C8 H8 1.3249 113.75 -179.93 121.68 1.0907
|
|
IC N9 C8 N7 C5 1.3802 113.75 0.01 104.33 1.3903
|
|
IC C4 N7 *C5 C6 1.4100 110.10 -179.95 131.15 1.4172
|
|
IC N7 C5 C6 N1 1.3903 131.15 -179.67 112.61 1.3799
|
|
IC N1 C5 *C6 O6 1.3799 112.61 179.61 130.53 1.2316
|
|
IC C5 C6 N1 C2 1.4172 112.61 -0.56 126.72 1.3757
|
|
IC C2 C6 *N1 H1 1.3757 126.72 -178.01 114.74 0.9967
|
|
IC C6 N1 C2 N2 1.3799 126.72 179.58 121.68 1.3516
|
|
IC N2 N1 *C2 N3 1.3516 121.68 -179.14 120.51 1.3418
|
|
IC N1 C2 N2 CM2 1.3757 121.68 -28.67 125.35 1.4795
|
|
IC CM2 C2 *N2 H2 1.4795 125.35 -148.22 113.37 1.0148
|
|
IC C2 N2 CM2 H21 1.3516 125.35 -76.62 110.79 1.1144
|
|
IC H21 N2 *CM2 H22 1.1144 110.79 120.88 112.05 1.1116
|
|
IC H21 N2 *CM2 H23 1.1144 110.79 -119.44 110.41 1.1133
|
|
IC C4 N9 CM HM1 1.3797 126.25 61.01 109.91 1.1125
|
|
IC HM1 N9 *CM HM2 1.1125 109.91 120.71 112.26 1.1123
|
|
IC HM1 N9 *CM HM3 1.1125 109.91 -118.56 109.94 1.1113
|
|
|
|
RESI B7MG 1.00 ! C7H10N5O1, 7-methylguanine yxu
|
|
GROUP
|
|
ATOM N9 NG2R52 -0.06 ! O6 H71 H72
|
|
ATOM C8 CG2R53 0.38 ! || \ /
|
|
ATOM H8 HGR53 0.15 ! C6 CM7-H73
|
|
ATOM N7 NG2R52 -0.34 ! / \ (+)/
|
|
ATOM C5 CG2RC0 0.04 ! H1-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.57 ! | || C8-H8
|
|
ATOM O6 OG2D4 -0.44 ! C2 C4--N9/
|
|
ATOM N1 NG2R61 -0.29 ! / \\ / \
|
|
ATOM H1 HGP1 0.27 ! H21-N2 N3 \
|
|
ATOM C2 CG2R64 0.63 ! | \
|
|
ATOM N2 NG2S3 -0.67 ! H22 \
|
|
ATOM H21 HGP4 0.35 ! \
|
|
ATOM H22 HGP4 0.35
|
|
ATOM N3 NG2R62 -0.57
|
|
ATOM C4 CG2RC0 0.27
|
|
ATOM CM7 CG334 0.09
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
GROUP ! | |
|
|
ATOM CM CG334 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 N7 CM7 C5 C6 C5 C4
|
|
BOND C6 O6 C6 N1 N1 C2 N1 H1
|
|
BOND C2 N2 C2 N3 N2 H21 N2 H22
|
|
BOND N3 C4 CM7 H71 CM7 H72 CM7 H73
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2 N2 H22 H21 C2
|
|
DONO H21 N2
|
|
DONO H22 N2
|
|
DONO H1 N1
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
IC C8 C4 *N9 CM 1.3333 109.17 -179.99 124.96 1.4776
|
|
IC C4 N9 C8 N7 1.3833 109.17 0.00 109.98 1.3361
|
|
IC N7 N9 *C8 H8 1.3361 109.98 -179.98 124.19 1.0733
|
|
IC N9 C8 N7 C5 1.3333 109.98 0.03 107.79 1.3967
|
|
IC C5 C8 *N7 CM7 1.3967 107.79 179.96 126.34 1.4800
|
|
IC C4 N7 *C5 C6 1.3953 107.02 -179.92 132.78 1.4162
|
|
IC N7 C5 C6 N1 1.3967 132.78 179.97 112.51 1.3887
|
|
IC N1 C5 *C6 O6 1.3887 112.51 179.96 128.83 1.2306
|
|
IC C5 C6 N1 C2 1.4162 112.51 0.02 125.33 1.3815
|
|
IC C2 C6 *N1 H1 1.3815 125.33 179.93 116.65 1.0026
|
|
IC C6 N1 C2 N2 1.3887 125.33 179.99 116.89 1.3324
|
|
IC N2 N1 *C2 N3 1.3324 116.89 179.96 120.98 1.3483
|
|
IC N1 C2 N2 H21 1.3815 116.89 -0.07 123.87 0.9959
|
|
IC H21 C2 *N2 H22 0.9959 123.87 -179.94 117.66 0.9978
|
|
IC C8 N7 CM7 H71 1.3361 126.34 -120.51 109.18 1.1138
|
|
IC H71 N7 *CM7 H72 1.1138 109.18 120.49 111.19 1.1133
|
|
IC H71 N7 *CM7 H73 1.1138 109.18 -118.98 109.19 1.1133
|
|
IC C4 N9 CM HM1 1.3833 124.96 179.96 111.38 1.1121
|
|
IC HM1 N9 *CM HM2 1.1121 111.38 120.75 108.83 1.1131
|
|
IC HM1 N9 *CM HM3 1.1121 111.38 -120.71 108.83 1.1131
|
|
|
|
RESI B27G 1.00 ! C8H12N5O1, N2,7-dimethylguanine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R52 -0.11 ! O6 H71 H72
|
|
ATOM C8 CG2R53 0.41 ! || \ /
|
|
ATOM H8 HGR53 0.15 ! C6 C7-H73
|
|
ATOM N7 NG2R52 -0.40 ! / \ (+)/
|
|
ATOM C5 CG2RC0 0.13 ! H1-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.59 ! | || C8-H8
|
|
ATOM O6 OG2D4 -0.46 ! H11 C2 C4--N9/
|
|
ATOM N1 NG2R61 -0.28 ! \ / \\ / \
|
|
ATOM H1 HGP1 0.25 ! H12-C10-N2 N3 \
|
|
ATOM C2 CG2R64 0.73 ! / | \
|
|
ATOM N3 NG2R62 -0.57 ! H13 H2 \
|
|
ATOM C4 CG2RC0 0.14 ! \
|
|
ATOM C7 CG334 0.15 ! \
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
GROUP
|
|
ATOM N2 NG311 -0.52
|
|
ATOM H2 HGPAM1 0.37
|
|
ATOM C10 CG331 -0.12
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG334 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 N7 C7 C5 C6 C5 C4
|
|
BOND C6 O6 C6 N1 N1 C2 N1 H1
|
|
BOND C2 N2 C2 N3 N2 H2 N2 C10
|
|
BOND N3 C4 C10 H11 C10 H12 C10 H13
|
|
BOND C7 H71 C7 H72 C7 H73
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2 ! N2 C2 C10 H2
|
|
DONO H2 N2
|
|
DONO H1 N1
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
IC C8 C4 *N9 CM 1.3332 109.17 179.99 124.87 1.4774
|
|
IC C4 N9 C8 N7 1.3837 109.17 -0.03 109.90 1.3360
|
|
IC N7 N9 *C8 H8 1.3360 109.90 179.95 124.09 1.0725
|
|
IC N9 C8 N7 C5 1.3332 109.90 0.02 107.85 1.3970
|
|
IC C5 C8 *N7 C7 1.3970 107.85 179.90 126.43 1.4816
|
|
IC C4 N7 *C5 C6 1.3937 106.99 179.88 132.77 1.4144
|
|
IC N7 C5 C6 N1 1.3970 132.77 -179.84 112.45 1.3869
|
|
IC N1 C5 *C6 O6 1.3869 112.45 -179.96 128.75 1.2304
|
|
IC C5 C6 N1 C2 1.4144 112.45 0.09 126.02 1.3857
|
|
IC C2 C6 *N1 H1 1.3857 126.02 179.44 116.69 1.0031
|
|
IC C6 N1 C2 N2 1.3869 126.02 179.87 121.20 1.3572
|
|
IC N2 N1 *C2 N3 1.3572 121.20 179.83 119.82 1.3547
|
|
IC C8 N7 C7 H71 1.3360 126.43 -122.99 109.17 1.1140
|
|
IC H71 N7 *C7 H72 1.1140 109.17 120.44 111.15 1.1134
|
|
IC H71 N7 *C7 H73 1.1140 109.17 -119.00 109.15 1.1124
|
|
IC N1 C2 N2 C10 1.3857 121.20 18.26 127.37 1.4827
|
|
IC C10 C2 *N2 H2 1.4827 127.37 157.15 115.45 1.0194
|
|
IC C2 N2 C10 H11 1.3572 127.37 -159.49 110.35 1.1141
|
|
IC H11 N2 *C10 H12 1.1141 110.35 119.38 112.31 1.1108
|
|
IC H11 N2 *C10 H13 1.1141 110.35 -119.14 111.04 1.1139
|
|
IC C4 N9 CM HM1 1.3837 124.87 -178.72 111.35 1.1128
|
|
IC HM1 N9 *CM HM2 1.1128 111.35 120.66 108.75 1.1127
|
|
IC HM1 N9 *CM HM3 1.1128 111.35 -120.76 108.81 1.1123
|
|
|
|
RESI BDCG 0.00 ! C8H7N5O1, 7-cyano-7-deazaguanine, yxu
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N9 NG2R51 0.18 ! O6 N10
|
|
ATOM C8 CG2R51 -0.09 ! || ///
|
|
ATOM H8 HGR52 0.19 ! C6 C10
|
|
ATOM C7 CG2R51 -0.10 ! / \ /
|
|
ATOM C5 CG2RC0 -0.11 ! H1-N1 C5--C7\\
|
|
ATOM C6 CG2R63 0.57 ! | || C8-H8
|
|
ATOM O6 OG2D4 -0.51 ! C2 C4--N9/
|
|
ATOM N1 NG2R61 -0.35 ! / \\ / \
|
|
ATOM H1 HGP1 0.26 ! H21-N2 N3 \
|
|
ATOM C2 CG2R64 0.77 ! | \
|
|
ATOM N2 NG2S3 -0.60 ! H22 \
|
|
ATOM H21 HGP4 0.29 ! \
|
|
ATOM H22 HGP4 0.29
|
|
ATOM N3 NG2R62 -0.73
|
|
ATOM C4 CG2RC0 0.14
|
|
ATOM C10 CG1N1 0.24
|
|
ATOM N10 NG1T1 -0.44
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 C7 C8 H8
|
|
BOND C7 C5 C7 C10 C5 C6 C5 C4
|
|
BOND C6 O6 C6 N1 N1 C2 N1 H1
|
|
BOND C2 N2 C2 N3 N2 H21 N2 H22
|
|
BOND N3 C4 C10 N10
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2 N2 H22 H21 C2
|
|
DONO H21 N2
|
|
DONO H22 N2
|
|
DONO H1 N1
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
ACCE N10 C10
|
|
IC C8 C4 *N9 CM 1.3844 110.07 179.98 124.48 1.4638
|
|
IC C4 N9 C8 C7 1.3805 110.07 -0.01 108.55 1.3681
|
|
IC C7 N9 *C8 H8 1.3681 108.55 179.97 122.19 1.0804
|
|
IC N9 C8 C7 C5 1.3844 108.55 0.00 107.15 1.4355
|
|
IC C5 C8 *C7 C10 1.4355 107.15 179.98 125.85 1.4271
|
|
IC C4 C7 *C5 C6 1.4050 107.69 179.97 132.57 1.4044
|
|
IC C7 C5 C6 N1 1.4355 132.57 -179.98 112.92 1.3791
|
|
IC N1 C5 *C6 O6 1.3791 112.92 179.96 128.98 1.2281
|
|
IC C5 C6 N1 C2 1.4044 112.92 -0.04 125.48 1.3728
|
|
IC C2 C6 *N1 H1 1.3728 125.48 -179.89 116.08 0.9974
|
|
IC C6 N1 C2 N2 1.3791 125.48 -179.95 116.89 1.3269
|
|
IC N2 N1 *C2 N3 1.3269 116.89 -179.93 121.48 1.3405
|
|
IC N1 C2 N2 H21 1.3728 116.89 0.03 123.45 0.9934
|
|
IC H21 C2 *N2 H22 0.9934 123.45 -179.98 116.10 0.9951
|
|
IC C8 C7 C10 N10 1.3681 125.85 0.30 178.17 1.1809
|
|
IC C4 N9 CM HM1 1.3805 124.48 179.63 112.48 1.1103
|
|
IC HM1 N9 *CM HM2 1.1103 112.48 120.88 109.72 1.1113
|
|
IC HM1 N9 *CM HM3 1.1103 112.48 -120.73 109.71 1.1108
|
|
|
|
RESI BRCG 1.00 ! C8H11N6O1, archaeosine, yxu
|
|
!RING 6 N1 C2 N3 C4 C5 C6
|
|
GROUP
|
|
ATOM N9 NG2R51 0.04 ! H112 H122
|
|
ATOM C4 CG2RC0 0.32 ! \ (+) /
|
|
ATOM C5 CG2RC0 -0.06 ! O6 H111-N11 N12-H121
|
|
ATOM C6 CG2R63 0.42 ! || \ //
|
|
ATOM O6 OG2D4 -0.52 ! C6 C10
|
|
ATOM N1 NG2R61 -0.38 ! / \ /
|
|
ATOM H1 HGP1 0.30 ! H1-N1 C5--C7\\
|
|
ATOM C2 CG2R64 0.65 ! | || C8-H8
|
|
ATOM N2 NG2S3 -0.60 ! C2 C4--N9/
|
|
ATOM H21 HGP4 0.30 ! / \\ / \
|
|
ATOM H22 HGP4 0.30 ! H21-N2 N3 \
|
|
ATOM N3 NG2R62 -0.77 ! | \
|
|
GROUP ! H22 \
|
|
ATOM C7 CG2R51 0.06 ! \
|
|
ATOM C8 CG2R51 -0.21
|
|
ATOM H8 HGR52 0.24
|
|
ATOM C10 CG2N2 0.61
|
|
ATOM N11 NG2P1 -0.43
|
|
ATOM H111 HGP2 0.29
|
|
ATOM H112 HGP2 0.29
|
|
ATOM N12 NG2P1 -0.43
|
|
ATOM H121 HGP2 0.29
|
|
ATOM H122 HGP2 0.29
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 C7 C8 H8
|
|
BOND C7 C5 C7 C10 C5 C6 C5 C4
|
|
BOND C6 O6 C6 N1 N1 C2 N1 H1
|
|
BOND C2 N2 C2 N3 N2 H21 N2 H22
|
|
BOND N3 C4 C10 N11 C10 N12 N11 H111
|
|
BOND N11 H112 N12 H121 N12 H122
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2
|
|
IMPR N2 H22 H21 C2 C10 N12 N11 C7
|
|
DONO H21 N2
|
|
DONO H22 N2
|
|
DONO H111 N11
|
|
DONO H112 N11
|
|
DONO H121 N12
|
|
DONO H122 N12
|
|
DONO H1 N1
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
IC C8 C4 *N9 CM 1.3851 110.54 179.56 124.70 1.4640
|
|
IC C8 N9 C4 C5 1.3851 110.54 0.04 106.26 1.4034
|
|
IC C5 N9 *C4 N3 1.4034 106.26 -179.59 128.22 1.3439
|
|
IC N9 C4 C5 C6 1.3790 106.26 -179.02 118.44 1.4040
|
|
IC C6 C4 *C5 C7 1.4040 118.44 179.92 108.57 1.4512
|
|
IC C4 C5 C6 N1 1.4034 118.44 -0.55 113.86 1.3808
|
|
IC N1 C5 *C6 O6 1.3808 113.86 179.69 127.24 1.2293
|
|
IC C5 C6 N1 C2 1.4040 113.86 0.11 125.27 1.3754
|
|
IC C2 C6 *N1 H1 1.3754 125.27 -179.64 116.80 1.0007
|
|
IC N3 N1 *C2 N2 1.3357 120.79 179.77 117.61 1.3239
|
|
IC N1 C2 N2 H21 1.3754 117.61 -0.19 123.86 0.9936
|
|
IC H21 C2 *N2 H22 0.9936 123.86 -179.61 116.35 0.9963
|
|
IC C7 N9 *C8 H8 1.3825 108.94 179.51 119.01 1.0850
|
|
IC C8 C5 *C7 C10 1.3825 105.67 -179.91 128.69 1.4649
|
|
IC C5 C7 C10 N11 1.4512 128.69 -157.57 120.42 1.3288
|
|
IC N11 C7 *C10 N12 1.3288 120.42 -179.79 120.01 1.3248
|
|
IC C7 C10 N11 H111 1.4649 120.42 179.79 120.08 0.9983
|
|
IC H111 C10 *N11 H112 0.9983 120.08 -177.45 120.30 0.9988
|
|
IC C7 C10 N12 H121 1.4649 120.01 -178.52 121.28 0.9973
|
|
IC H121 C10 *N12 H122 0.9973 121.28 168.29 118.81 1.0093
|
|
IC C8 N9 CM HM1 1.3851 124.76 120.20 109.97 1.1125
|
|
IC HM1 N9 *CM HM2 1.1125 109.97 118.04 110.01 1.1124
|
|
IC HM1 N9 *CM HM3 1.1125 109.97 -120.92 113.10 1.1110
|
|
|
|
RESI BDAG 1.00 ! C8H12N5O1, 7-aminomethyl-7-deazaguanine, PQ1 yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.04 ! O6 H101 H102 H111
|
|
ATOM C8 CG2R51 0.06 ! || \ / / (+)
|
|
ATOM H8 HGR52 0.08 ! C6 C10--N11-H112
|
|
ATOM C7 CG2R51 -0.14 ! / \ / \
|
|
ATOM C5 CG2RC0 -0.06 ! H1-N1 C5--C7\\ H113
|
|
ATOM C6 CG2R63 0.42 ! | || C8-H8
|
|
ATOM O6 OG2D4 -0.52 ! C2 C4--N9/
|
|
ATOM N1 NG2R61 -0.38 ! / \\ / \
|
|
ATOM H1 HGP1 0.30 ! H21-N2 N3 \
|
|
ATOM C2 CG2R64 0.65 ! | \
|
|
ATOM N2 NG2S3 -0.60 ! H22 \
|
|
ATOM H21 HGP4 0.30 ! \
|
|
ATOM H22 HGP4 0.30
|
|
ATOM N3 NG2R62 -0.77
|
|
ATOM C4 CG2RC0 0.32
|
|
GROUP
|
|
ATOM C10 CG324 0.21
|
|
ATOM H101 HGA2 0.05
|
|
ATOM H102 HGA2 0.05
|
|
ATOM N11 NG3P3 -0.30
|
|
ATOM H111 HGP2 0.33
|
|
ATOM H112 HGP2 0.33
|
|
ATOM H113 HGP2 0.33 ! !!!! PATCH 7GNA for the neutral amino form
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 C7 C8 H8
|
|
BOND C7 C5 C7 C10 C5 C6 C5 C4
|
|
BOND C6 O6 C6 N1 N1 C2 N1 H1
|
|
BOND C2 N2 C2 N3 N2 H21 N2 H22
|
|
BOND N3 C4 C10 N11 C10 H101 C10 H102
|
|
BOND N11 H111 N11 H112 N11 H113
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2 N2 H22 H21 C2
|
|
DONO H21 N2
|
|
DONO H22 N2
|
|
DONO H1 N1
|
|
DONO H111 N11
|
|
DONO H112 N11
|
|
DONO H113 N11
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
IC C8 C4 *N9 CM 1.3874 110.07 -179.74 124.51 1.4666
|
|
IC C4 N9 C8 C7 1.3835 110.07 -0.10 108.80 1.3718
|
|
IC C7 N9 *C8 H8 1.3718 108.80 -178.36 121.48 1.0825
|
|
IC N9 C8 C7 C5 1.3874 108.80 0.85 106.46 1.4412
|
|
IC C5 C8 *C7 C10 1.4412 106.46 -173.39 126.89 1.4936
|
|
IC C4 C7 *C5 C6 1.4008 108.33 -179.34 132.47 1.4004
|
|
IC C7 C5 C6 N1 1.4412 132.47 178.61 113.58 1.3810
|
|
IC N1 C5 *C6 O6 1.3810 113.58 178.90 126.65 1.2326
|
|
IC C5 C6 N1 C2 1.4004 113.58 -0.04 125.05 1.3768
|
|
IC C2 C6 *N1 H1 1.3768 125.05 -178.53 117.10 1.0008
|
|
IC C6 N1 C2 N2 1.3810 125.05 -179.52 117.56 1.3243
|
|
IC N2 N1 *C2 N3 1.3243 117.56 -179.24 121.01 1.3379
|
|
IC N1 C2 N2 H21 1.3768 117.56 0.95 123.97 0.9930
|
|
IC H21 C2 *N2 H22 0.9930 123.97 179.37 116.26 0.9968
|
|
IC C8 C7 C10 N11 1.3718 126.89 -138.03 110.63 1.4919
|
|
IC N11 C7 *C10 H101 1.4919 110.63 120.42 111.00 1.1026
|
|
IC N11 C7 *C10 H102 1.4919 110.63 -118.86 109.45 1.1025
|
|
IC C7 C10 N11 H111 1.4936 110.63 -175.33 111.22 1.0375
|
|
IC H111 C10 *N11 H112 1.0375 111.22 118.70 106.87 1.0555
|
|
IC H111 C10 *N11 H113 1.0375 111.22 -123.12 110.66 1.0371
|
|
IC C4 N9 CM HM1 1.3835 124.51 179.80 112.81 1.1123
|
|
IC HM1 N9 *CM HM2 1.1123 112.81 120.91 110.18 1.1124
|
|
IC HM1 N9 *CM HM3 1.1123 112.81 -120.78 110.11 1.1130
|
|
|
|
RESI BQUG 1.00 ! C13H18N5O3, queuosine, QUO yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.04 ! H13 O13-H13O
|
|
ATOM C8 CG2R51 0.06 ! \ /
|
|
ATOM H8 HGR52 0.08 ! H101 H111 H12 C13(R) H14
|
|
ATOM C7 CG2R51 -0.14 ! | | \ / \ /
|
|
ATOM C5 CG2RC0 -0.06 ! *---C10--N11--C12(S) C14(S)
|
|
ATOM C6 CG2R63 0.42 ! | |(+) \ / \
|
|
ATOM O6 OG2D4 -0.52 ! H102 H112 C16==C15 O14-H14O
|
|
ATOM N1 NG2R61 -0.38 ! / \
|
|
ATOM H1 HGP1 0.30 ! H16 H15
|
|
ATOM C2 CG2R64 0.65
|
|
ATOM N2 NG2S3 -0.60 ! O6
|
|
ATOM H21 HGP4 0.30 ! || *
|
|
ATOM H22 HGP4 0.30 ! C6 /
|
|
ATOM N3 NG2R62 -0.77 ! / \ /
|
|
ATOM C4 CG2RC0 0.32 ! H1-N1 C5--C7\\
|
|
GROUP ! | || C8-H8
|
|
ATOM C10 CG324 0.18 ! C2 C4--N9/
|
|
ATOM H101 HGA2 0.09 ! / \\ / \
|
|
ATOM H102 HGA2 0.09 ! H21-N2 N3 \
|
|
ATOM N11 NG3P2 -0.35 ! | \
|
|
ATOM H111 HGP2 0.28 ! H22 \
|
|
ATOM H112 HGP2 0.28 ! \
|
|
ATOM C12 CG3C53 0.34
|
|
ATOM H12 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG2R51 -0.20
|
|
ATOM H15 HGR51 0.26
|
|
ATOM C16 CG2R51 -0.24
|
|
ATOM H16 HGR51 0.18
|
|
GROUP
|
|
ATOM C13 CG3C51 0.14
|
|
ATOM H13 HGA1 0.09
|
|
ATOM O13 OG311 -0.65 ! !!!! PATCH 7GNM for the neutral amino form
|
|
ATOM H13O HGP1 0.42
|
|
GROUP
|
|
ATOM C14 CG3C51 0.14
|
|
ATOM H14 HGA1 0.09
|
|
ATOM O14 OG311 -0.65
|
|
ATOM H14O HGP1 0.42
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 H8 C8 C7
|
|
BOND C7 C5 C7 C10 C5 C6 C5 C4
|
|
BOND C6 O6 C6 N1 N1 H1 N1 C2
|
|
BOND C2 N2 C2 N3 N2 H21 N2 H22
|
|
BOND N3 C4 C10 H101 C10 H102 C10 N11
|
|
BOND N11 H111 N11 H112 N11 C12 C12 H12
|
|
BOND C12 C13 C12 C16 C13 O13 C13 H13
|
|
BOND C13 C14 O13 H13O C14 O14 C14 H14
|
|
BOND C14 C15 O14 H14O C15 H15 C15 C16
|
|
BOND C16 H16
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2 N2 H22 H21 C2
|
|
DONO H21 N2
|
|
DONO H22 N2
|
|
DONO H1 N1
|
|
DONO H111 N11
|
|
DONO H112 N11
|
|
DONO H13O O13
|
|
DONO H14O O14
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
ACCE O13
|
|
ACCE O14
|
|
IC C4 C8 *N9 CM 1.3829 110.11 -179.74 125.42 1.4682
|
|
IC C4 N9 C8 C7 1.3818 110.12 0.38 108.60 1.3701
|
|
IC C7 N9 *C8 H8 1.3701 108.60 180.00 124.00 1.0830
|
|
IC N9 C8 C7 C10 1.3880 108.60 174.46 126.75 1.4904
|
|
IC C10 C8 *C7 C5 1.4904 126.75 -175.57 106.66 1.4405
|
|
IC C4 C7 *C5 C6 1.3991 108.20 179.62 132.66 1.4030
|
|
IC C7 C5 C6 N1 1.4405 132.66 -178.93 113.58 1.3799
|
|
IC N1 C5 *C6 O6 1.3799 113.58 -179.16 127.12 1.2314
|
|
IC C5 C6 N1 C2 1.4030 113.58 -0.01 124.94 1.3727
|
|
IC C2 C6 *N1 H1 1.3727 124.94 180.00 115.40 1.0100
|
|
IC C6 N1 C2 N2 1.3799 124.94 179.67 117.41 1.3224
|
|
IC N2 N1 *C2 N3 1.3224 117.41 179.36 121.37 1.3364
|
|
IC N1 C2 N2 H21 1.3727 117.41 180.00 121.50 1.0000
|
|
IC H21 C2 *N2 H22 1.0000 121.50 180.00 121.50 1.0000
|
|
IC C8 C7 C10 N11 1.3701 126.75 13.24 110.50 1.5058
|
|
IC N11 C7 *C10 H101 1.5058 110.50 120.00 109.50 1.1000
|
|
IC N11 C7 *C10 H102 1.1000 109.50 -120.00 109.50 1.1000
|
|
IC C7 C10 N11 C12 1.4904 110.50 -146.66 120.39 1.4978
|
|
IC C12 C10 *N11 H111 1.4978 120.39 120.00 110.80 1.0060
|
|
IC C12 C10 *N11 H112 1.0060 110.80 -120.00 110.80 1.0060
|
|
IC C10 N11 C12 C13 1.5058 120.39 -50.31 105.54 1.5274
|
|
IC C13 N11 *C12 C16 1.5274 105.54 -111.95 113.63 1.5041
|
|
IC C13 N11 *C12 H12 1.5274 105.54 120.00 107.50 1.0800
|
|
IC N11 C12 C16 C15 1.4978 113.63 135.20 109.51 1.3789
|
|
IC C15 C12 *C16 H16 1.3789 109.51 180.00 124.60 1.0800
|
|
IC C12 C16 C15 C14 1.5041 109.51 0.87 109.87 1.5183
|
|
IC C14 C16 *C15 H15 1.5183 109.87 180.00 126.40 1.0800
|
|
IC C14 C12 *C13 O13 1.5419 102.73 -126.51 115.78 1.4400
|
|
IC O13 C12 *C13 H13 1.4400 115.78 -120.00 110.10 1.1000
|
|
IC C12 C13 O13 H13O 1.5274 115.78 180.00 109.00 0.9600
|
|
IC C13 C15 *C14 O14 1.5419 101.54 120.86 109.59 1.4250
|
|
IC C13 C15 *C14 H14 1.5419 101.54 -120.00 110.10 1.1000
|
|
IC C15 C14 O14 H14O 1.5183 109.59 180.00 109.00 0.9600
|
|
IC C4 N9 CM HM1 1.3829 124.47 -59.78 109.99 1.1123
|
|
IC HM1 N9 *CM HM2 1.1123 109.99 118.32 110.12 1.1126
|
|
IC HM1 N9 *CM HM3 1.1123 109.99 -120.80 112.74 1.1120
|
|
|
|
RESI BEQG 1.00 ! C13H18N5O4, epoxyqueuosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.04 ! H13 O13-H13O
|
|
ATOM C8 CG2R51 0.06 ! \ /(R)
|
|
ATOM H8 HGR52 0.08 ! H101 H111 H12 C13 H14
|
|
ATOM C7 CG2R51 -0.14 ! | | \ / \ /
|
|
ATOM C5 CG2RC0 -0.06 ! *---C10--N11--C12(R) C14(R)
|
|
ATOM C6 CG2R63 0.42 ! | |(+) \ / \
|
|
ATOM O6 OG2D4 -0.52 ! H102 H112 (S)C16--C15 O14-H14O
|
|
ATOM N1 NG2R61 -0.38 ! / \ / \ (R)
|
|
ATOM H1 HGP1 0.30 ! H16 O15 H15
|
|
ATOM C2 CG2R64 0.65
|
|
ATOM N2 NG2S3 -0.60 ! O6
|
|
ATOM H21 HGP4 0.30 ! || *
|
|
ATOM H22 HGP4 0.30 ! C6 /
|
|
ATOM N3 NG2R62 -0.77 ! / \ /
|
|
ATOM C4 CG2RC0 0.32 ! H1-N1 C5--C7\\
|
|
GROUP ! | || C8-H8
|
|
ATOM C10 CG324 0.17 ! C2 C4--N9/
|
|
ATOM H101 HGA2 0.09 ! / \\ / \
|
|
ATOM H102 HGA2 0.09 ! H21-N2 N3 \
|
|
ATOM N11 NG3P2 -0.36 ! | \
|
|
ATOM H111 HGP2 0.29 ! H22 \
|
|
ATOM H112 HGP2 0.29 ! \
|
|
ATOM C12 CG3C53 0.34
|
|
ATOM H12 HGA1 0.09
|
|
GROUP
|
|
ATOM C15 CG3RC1 0.15
|
|
ATOM H15 HGA1 0.09
|
|
ATOM O15 OG3C31 -0.25
|
|
ATOM C16 CG3RC1 -0.08
|
|
ATOM H16 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3C51 0.14
|
|
ATOM H13 HGA1 0.09 ! !!!! PATCH 7GNM for the neutral amino form
|
|
ATOM O13 OG311 -0.65
|
|
ATOM H13O HGP1 0.42
|
|
GROUP
|
|
ATOM C14 CG3C51 0.14
|
|
ATOM H14 HGA1 0.09
|
|
ATOM O14 OG311 -0.65
|
|
ATOM H14O HGP1 0.42
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 H8 C8 C7
|
|
BOND C7 C5 C7 C10 C5 C6 C5 C4
|
|
BOND C6 O6 C6 N1 N1 H1 N1 C2
|
|
BOND C2 N2 C2 N3 N2 H21 N2 H22
|
|
BOND N3 C4 C10 H101 C10 H102 C10 N11
|
|
BOND N11 H111 N11 H112 N11 C12 C12 H12
|
|
BOND C12 C13 C12 C16 C13 O13 C13 H13
|
|
BOND C13 C14 O13 H13O C14 O14 C14 H14
|
|
BOND C14 C15 O14 H14O O15 C15 O15 C16
|
|
BOND C15 H15 C15 C16 C16 H16
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2 N2 H22 H21 C2
|
|
DONO H21 N2
|
|
DONO H22 N2
|
|
DONO H1 N1
|
|
DONO H111 N11
|
|
DONO H112 N11
|
|
DONO H13O O13
|
|
DONO H14O O14
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
ACCE O13
|
|
ACCE O14
|
|
ACCE O15
|
|
IC C4 C8 *N9 CM 1.3918 109.77 -179.79 123.85 1.4747
|
|
IC C4 N9 C8 C7 1.3806 110.20 -0.44 108.62 1.3700
|
|
IC C7 N9 *C8 H8 1.3700 108.62 180.00 124.00 1.0830
|
|
IC N9 C8 C7 C10 1.3876 108.62 -173.38 126.54 1.4895
|
|
IC C10 C8 *C7 C5 1.4895 126.54 174.60 106.59 1.4424
|
|
IC C4 C7 *C5 C6 1.3994 108.17 -179.55 132.72 1.4024
|
|
IC C7 C5 C6 N1 1.4424 132.72 178.64 113.70 1.3796
|
|
IC N1 C5 *C6 O6 1.3796 113.70 179.23 127.07 1.2334
|
|
IC C5 C6 N1 C2 1.4024 113.70 0.11 124.85 1.3747
|
|
IC C2 C6 *N1 H1 1.3747 124.85 180.00 115.40 1.0100
|
|
IC C6 N1 C2 N2 1.3796 124.85 -179.62 117.36 1.3215
|
|
IC N2 N1 *C2 N3 1.3215 117.36 -179.27 121.27 1.3359
|
|
IC N1 C2 N2 H21 1.3747 117.36 180.00 121.50 1.0000
|
|
IC H21 C2 *N2 H22 1.0000 121.50 180.00 121.50 1.0000
|
|
IC C8 C7 C10 N11 1.3700 126.54 -31.51 110.58 1.5065
|
|
IC N11 C7 *C10 H101 1.5065 110.58 120.00 109.50 1.1000
|
|
IC N11 C7 *C10 H102 1.1000 109.50 -120.00 109.50 1.1000
|
|
IC C7 C10 N11 C12 1.4895 110.58 -115.16 118.55 1.5005
|
|
IC C12 C10 *N11 H111 1.5005 118.55 120.00 110.80 1.0060
|
|
IC C12 C10 *N11 H112 1.0060 110.80 -120.00 110.80 1.0060
|
|
IC C10 N11 C12 C13 1.5065 118.55 -25.32 110.91 1.5374
|
|
IC C13 N11 *C12 C16 1.5374 110.91 -112.83 109.92 1.5065
|
|
IC C13 N11 *C12 H12 1.5374 110.91 120.00 107.50 1.0800
|
|
IC N11 C12 C16 C15 1.5005 109.92 142.84 105.54 1.4980
|
|
IC C15 C12 *C16 O15 1.4980 105.54 62.00 114.13 1.4444
|
|
IC C15 C12 *C16 H16 1.4444 114.13 -120.00 105.70 1.1110
|
|
IC O15 C16 *C15 C14 1.4387 58.88 -110.21 110.93 1.5364
|
|
IC C14 C16 *C15 H15 1.5364 110.93 -120.00 110.10 1.1110
|
|
IC C14 C12 *C13 O13 1.5393 105.61 -118.13 109.95 1.4342
|
|
IC O13 C12 *C13 H13 1.4342 109.95 -120.00 110.10 1.1000
|
|
IC C12 C13 O13 H13O 1.5374 109.95 180.00 109.00 0.9600
|
|
IC C13 C15 *C14 O14 1.5393 98.64 116.43 112.45 1.4338
|
|
IC C13 C15 *C14 H14 1.5393 98.64 -120.00 110.10 1.1000
|
|
IC C15 C14 O14 H14O 1.5364 112.45 180.00 109.00 0.9600
|
|
IC C4 N9 CM HM1 1.3918 126.38 -0.66 136.37 1.1200
|
|
IC HM1 N9 *CM HM2 1.1200 136.37 119.92 83.00 1.1145
|
|
IC HM1 N9 *CM HM3 1.1200 136.37 -119.48 82.80 1.1132
|
|
|
|
RESI BDWG 0.00 ! C9H9N5O1, 4-demethylwyosine 12/19, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.02 ! O6
|
|
ATOM C8 CG2R53 0.37 ! ||
|
|
ATOM H8 HGR52 0.09 ! H12 C6
|
|
ATOM N7 NG2R50 -0.67 ! H101 | / \
|
|
ATOM C5 CG2RC0 0.00 ! \ //C12-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.69 ! H102-C10-C11 | || C8-H8
|
|
ATOM O6 OG2D4 -0.50 ! / \N2==C2 C4--N9/
|
|
ATOM N1 NG2RC0 -0.11 ! H103 \ / \
|
|
ATOM C2 CG2RC0 0.44 ! N3 \
|
|
ATOM N2 NG2R50 -0.70 ! | \
|
|
ATOM N3 NG2R61 -0.42 ! H3 \
|
|
ATOM H3 HGP1 0.34 ! \
|
|
ATOM C4 CG2RC0 0.29
|
|
ATOM C12 CG2R51 -0.42
|
|
ATOM H12 HGR52 0.21
|
|
ATOM C11 CG2R51 0.40
|
|
GROUP
|
|
ATOM C10 CG331 -0.30
|
|
ATOM H101 HGA3 0.09
|
|
ATOM H102 HGA3 0.09
|
|
ATOM H103 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 C12 C2 N2
|
|
BOND C2 N3 N2 C11 N3 C4 N3 H3
|
|
BOND C10 C11 C10 H101 C10 H102 C10 H103
|
|
BOND C11 C12 C12 H12
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6
|
|
DONO H3 N3
|
|
ACCE O6 C6
|
|
ACCE N2
|
|
ACCE N7
|
|
IC C8 C4 *N9 CM 1.3784 105.67 179.97 126.10 1.4697
|
|
IC C4 N9 C8 N7 1.3790 105.67 -0.01 113.20 1.3239
|
|
IC N7 N9 *C8 H8 1.3239 113.20 180.00 122.08 1.0904
|
|
IC N9 C8 N7 C5 1.3784 113.20 -0.01 105.13 1.3944
|
|
IC C4 N7 *C5 C6 1.3989 109.06 -179.85 130.72 1.4252
|
|
IC N7 C5 C6 N1 1.3944 130.72 179.17 113.04 1.4333
|
|
IC N1 C5 *C6 O6 1.4333 113.04 -179.58 125.40 1.2389
|
|
IC C5 C6 N1 C2 1.4252 113.04 0.59 125.52 1.4017
|
|
IC C2 C6 *N1 C12 1.4017 125.52 -179.21 129.23 1.3810
|
|
IC C6 N1 C2 N2 1.4333 125.52 -179.30 111.88 1.3391
|
|
IC N2 N1 *C2 N3 1.3391 111.88 179.81 119.01 1.3679
|
|
IC C4 C2 *N3 H3 1.3821 117.80 -175.69 116.80 1.0050
|
|
IC C6 N1 C12 C11 1.4333 129.23 179.32 107.21 1.3613
|
|
IC C11 N1 *C12 H12 1.3613 107.21 -179.99 123.27 1.0828
|
|
IC N2 C12 *C11 C10 1.3845 111.20 179.98 130.33 1.4829
|
|
IC C12 C11 C10 H101 1.3613 130.33 -120.10 109.35 1.1094
|
|
IC H101 C11 *C10 H102 1.1094 109.35 120.31 110.31 1.1093
|
|
IC H101 C11 *C10 H103 1.1094 109.35 -119.36 109.36 1.1094
|
|
IC C4 N9 CM HM1 1.3790 126.10 -60.06 110.61 1.1127
|
|
IC HM1 N9 *CM HM2 1.1127 110.61 119.91 110.66 1.1120
|
|
IC HM1 N9 *CM HM3 1.1127 110.61 -120.01 111.70 1.1129
|
|
|
|
RESI BIMG 0.00 ! C10H11N5O1, wyosine 12/19, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.02 ! O6
|
|
ATOM C8 CG2R53 0.38 ! ||
|
|
ATOM H8 HGR52 0.08 ! H12 C6
|
|
ATOM N7 NG2R50 -0.68 ! H101 | / \
|
|
ATOM C5 CG2RC0 0.01 ! \ //C12-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.69 ! H102-C10-C11 | || C8-H8
|
|
ATOM O6 OG2D4 -0.51 ! / \N2==C2 C4--N9/
|
|
ATOM N1 NG2RC0 -0.10 ! H103 \ / \
|
|
ATOM C2 CG2RC0 0.45 ! N3 \
|
|
ATOM N2 NG2R50 -0.69 ! | \
|
|
ATOM N3 NG2R61 -0.34 ! C3 \
|
|
ATOM C4 CG2RC0 0.30 ! / | \ \
|
|
ATOM C12 CG2R51 -0.43 ! H31 H32 H33 \
|
|
ATOM H12 HGR52 0.21 ! \
|
|
ATOM C11 CG2R51 0.41
|
|
GROUP
|
|
ATOM C3 CG331 -0.04
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
GROUP
|
|
ATOM C10 CG331 -0.30
|
|
ATOM H101 HGA3 0.09
|
|
ATOM H102 HGA3 0.09
|
|
ATOM H103 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 C12 C2 N2
|
|
BOND C2 N3 N2 C11 N3 C4 N3 C3
|
|
BOND C12 C11 C12 H12 C11 C10 C10 H101
|
|
BOND C10 H102 C10 H103 C3 H31 C3 H32
|
|
BOND C3 H33
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6
|
|
ACCE O6 C6
|
|
ACCE N2
|
|
ACCE N7
|
|
IC C8 C4 *N9 CM 1.3779 105.84 -179.89 127.40 1.4704
|
|
IC C4 N9 C8 N7 1.3904 105.84 0.54 113.34 1.3209
|
|
IC N7 N9 *C8 H8 1.3209 113.34 179.67 122.04 1.0915
|
|
IC N9 C8 N7 C5 1.3779 113.34 0.47 105.16 1.3934
|
|
IC C4 N7 *C5 C6 1.4031 109.53 177.41 130.14 1.4204
|
|
IC N7 C5 C6 N1 1.3934 130.14 -170.13 112.88 1.4260
|
|
IC N1 C5 *C6 O6 1.4260 112.88 175.72 125.44 1.2387
|
|
IC C5 C6 N1 C2 1.4204 112.88 -4.69 125.74 1.4031
|
|
IC C2 C6 *N1 C12 1.4031 125.74 173.93 128.37 1.3809
|
|
IC C6 N1 C2 N2 1.4260 125.74 176.06 110.94 1.3515
|
|
IC N2 N1 *C2 N3 1.3515 110.94 175.84 119.04 1.3922
|
|
IC C6 N1 C12 C11 1.4260 128.37 -175.44 107.39 1.3593
|
|
IC C11 N1 *C12 H12 1.3593 107.39 -178.87 123.14 1.0833
|
|
IC C4 C2 *N3 C3 1.3997 114.86 -159.30 114.01 1.4735
|
|
IC C2 N3 C3 H31 1.3922 114.01 172.63 113.42 1.1106
|
|
IC H31 N3 *C3 H32 1.1106 113.42 120.78 110.73 1.1166
|
|
IC H31 N3 *C3 H33 1.1106 113.42 -120.63 111.15 1.1156
|
|
IC N2 C12 *C11 C10 1.3823 111.08 -179.89 129.99 1.4811
|
|
IC C12 C11 C10 H101 1.3593 129.99 118.91 109.52 1.1100
|
|
IC H101 C11 *C10 H102 1.1100 109.52 119.72 109.49 1.1097
|
|
IC H101 C11 *C10 H103 1.1100 109.52 -120.40 110.02 1.1086
|
|
IC C4 N9 CM HM1 1.3904 127.40 73.92 110.97 1.1117
|
|
IC HM1 N9 *CM HM2 1.1117 110.97 120.18 111.84 1.1123
|
|
IC HM1 N9 *CM HM3 1.1117 110.97 -120.10 110.24 1.1126
|
|
|
|
RESI BIWG 0.00 ! C10H11N5O1, isowyosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.02 ! H132 H133 O6
|
|
ATOM C8 CG2R53 0.37 ! \ / ||
|
|
ATOM H8 HGR52 0.09 ! H131-C13 C6
|
|
ATOM N7 NG2R50 -0.67 ! H101 | / \
|
|
ATOM C5 CG2RC0 0.00 ! \ //C12-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.69 ! H102-C10-C11 | || C8-H8
|
|
ATOM O6 OG2D4 -0.50 ! / \N2==C2 C4--N9/
|
|
ATOM N1 NG2RC0 -0.11 ! H103 \ / \
|
|
ATOM C2 CG2RC0 0.44 ! N3 \
|
|
ATOM N2 NG2R50 -0.70 ! | \
|
|
ATOM N3 NG2R61 -0.42 ! H3 \
|
|
ATOM H3 HGP1 0.34 ! \
|
|
ATOM C4 CG2RC0 0.29
|
|
ATOM C12 CG2R51 -0.25
|
|
ATOM C11 CG2R51 0.40
|
|
GROUP
|
|
ATOM C10 CG331 -0.30
|
|
ATOM H101 HGA3 0.09
|
|
ATOM H102 HGA3 0.09
|
|
ATOM H103 HGA3 0.09
|
|
GROUP
|
|
ATOM C13 CG331 -0.23
|
|
ATOM H131 HGA3 0.09
|
|
ATOM H132 HGA3 0.09
|
|
ATOM H133 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 C12 C2 N2
|
|
BOND C2 N3 N2 C11 N3 C4 N3 H3
|
|
BOND C10 C11 C10 H101 C10 H102 C10 H103
|
|
BOND C11 C12 C12 C13 C13 H131 C13 H132
|
|
BOND C13 H133
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6
|
|
DONO H3 N3
|
|
ACCE O6 C6
|
|
ACCE N2
|
|
ACCE N7
|
|
IC C8 C4 *N9 CM 1.3785 105.70 179.49 126.15 1.4697
|
|
IC C4 N9 C8 N7 1.3796 105.70 -0.16 113.17 1.3234
|
|
IC N7 N9 *C8 H8 1.3234 113.17 -179.89 122.13 1.0911
|
|
IC N9 C8 N7 C5 1.3785 113.17 0.01 105.14 1.3948
|
|
IC C4 N7 *C5 C6 1.3984 109.09 -178.60 130.66 1.4256
|
|
IC N7 C5 C6 N1 1.3948 130.66 173.42 113.03 1.4353
|
|
IC N1 C5 *C6 O6 1.4353 113.03 -177.39 124.20 1.2389
|
|
IC C5 C6 N1 C12 1.4256 113.03 -169.48 129.66 1.3823
|
|
IC C12 C6 *N1 C2 1.3823 129.66 174.60 124.76 1.4028
|
|
IC C6 N1 C2 N2 1.4353 124.76 -175.18 112.56 1.3339
|
|
IC N2 N1 *C2 N3 1.3339 112.56 177.56 119.65 1.3682
|
|
IC C4 C2 *N3 H3 1.3806 116.94 -157.50 114.86 1.0060
|
|
IC N1 C2 N2 C11 1.4028 112.56 -0.67 104.01 1.3866
|
|
IC C12 N2 *C11 C10 1.3753 111.59 178.99 116.85 1.4892
|
|
IC N2 C11 C10 H101 1.3866 116.85 -59.98 109.37 1.1100
|
|
IC H101 C11 *C10 H102 1.1100 109.37 119.30 109.42 1.1099
|
|
IC H101 C11 *C10 H103 1.1100 109.37 -120.30 110.64 1.1076
|
|
IC C11 N1 *C12 C13 1.3753 106.42 -179.22 125.06 1.5153
|
|
IC N1 C12 C13 H131 1.3823 125.06 179.66 111.53 1.1111
|
|
IC H131 C12 *C13 H132 1.1111 111.53 120.53 110.02 1.1113
|
|
IC H131 C12 *C13 H133 1.1111 111.53 -120.34 109.98 1.1122
|
|
IC C4 N9 CM HM1 1.3796 126.15 -61.05 110.62 1.1134
|
|
IC HM1 N9 *CM HM2 1.1134 110.62 119.97 110.65 1.1124
|
|
IC HM1 N9 *CM HM3 1.1134 110.62 -120.05 111.71 1.1124
|
|
|
|
RESI BMWG 0.00 ! C11H13N5O1, methylwyosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.02 ! H132 H133 O6
|
|
ATOM C8 CG2R53 0.38 ! \ / ||
|
|
ATOM H8 HGR52 0.08 ! H131-C13 C6
|
|
ATOM N7 NG2R50 -0.68 ! H101 | / \
|
|
ATOM C5 CG2RC0 0.01 ! \ //C12-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.69 ! H102-C10-C11 | || C8-H8
|
|
ATOM O6 OG2D4 -0.51 ! / \N2==C2 C4--N9/
|
|
ATOM N1 NG2RC0 -0.10 ! H103 \ / \
|
|
ATOM C2 CG2RC0 0.45 ! N3 \
|
|
ATOM N2 NG2R50 -0.69 ! | \
|
|
ATOM N3 NG2R61 -0.34 ! C3 \
|
|
ATOM C4 CG2RC0 0.30 ! / | \ \
|
|
ATOM C12 CG2R51 -0.26 ! H31 H32 H33 \
|
|
ATOM C11 CG2R51 0.41 ! \
|
|
GROUP
|
|
ATOM C3 CG331 -0.04
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
GROUP
|
|
ATOM C10 CG331 -0.30
|
|
ATOM H101 HGA3 0.09
|
|
ATOM H102 HGA3 0.09
|
|
ATOM H103 HGA3 0.09
|
|
GROUP
|
|
ATOM C13 CG331 -0.23
|
|
ATOM H131 HGA3 0.09
|
|
ATOM H132 HGA3 0.09
|
|
ATOM H133 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 C12 C2 N2
|
|
BOND C2 N3 N2 C11 N3 C4 N3 C3
|
|
BOND C12 C11 C12 C13 C11 C10 C10 H101
|
|
BOND C10 H102 C10 H103 C3 H31 C3 H32
|
|
BOND C3 H33 C13 H131 C13 H132 C13 H133
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6
|
|
ACCE O6 C6
|
|
ACCE N2
|
|
ACCE N7
|
|
IC C8 C4 *N9 CM 1.3771 105.76 -179.80 127.63 1.4717
|
|
IC C4 N9 C8 N7 1.3909 105.76 0.48 113.33 1.3210
|
|
IC N7 N9 *C8 H8 1.3210 113.33 179.80 121.98 1.0904
|
|
IC N9 C8 N7 C5 1.3771 113.33 0.21 105.20 1.3943
|
|
IC C4 N7 *C5 C6 1.4006 109.43 177.57 130.08 1.4204
|
|
IC N7 C5 C6 N1 1.3943 130.08 -169.59 113.10 1.4304
|
|
IC N1 C5 *C6 O6 1.4304 113.10 176.06 124.09 1.2397
|
|
IC C5 C6 N1 C2 1.4204 113.10 -6.83 124.89 1.4062
|
|
IC C2 C6 *N1 C12 1.4062 124.89 174.83 129.19 1.3840
|
|
IC C6 N1 C2 N2 1.4304 124.89 176.61 111.58 1.3468
|
|
IC N2 N1 *C2 N3 1.3468 111.58 177.86 119.52 1.3909
|
|
IC N1 C2 N2 C11 1.4062 111.58 -0.61 104.52 1.3827
|
|
IC C4 C2 *N3 C3 1.3960 115.10 -166.03 117.64 1.4743
|
|
IC C2 N3 C3 H31 1.3909 117.64 134.24 111.86 1.1128
|
|
IC H31 N3 *C3 H32 1.1128 111.86 120.78 110.83 1.1139
|
|
IC H31 N3 *C3 H33 1.1128 111.86 -119.79 112.29 1.1157
|
|
IC C12 N2 *C11 C10 1.3739 111.54 -179.59 116.74 1.4890
|
|
IC N2 C11 C10 H101 1.3827 116.74 -59.15 109.43 1.1097
|
|
IC H101 C11 *C10 H102 1.1097 109.43 119.32 109.36 1.1093
|
|
IC H101 C11 *C10 H103 1.1097 109.43 -120.34 110.63 1.1088
|
|
IC C11 N1 *C12 C13 1.3739 106.59 179.80 125.17 1.5158
|
|
IC N1 C12 C13 H131 1.3840 125.17 179.92 111.56 1.1106
|
|
IC H131 C12 *C13 H132 1.1106 111.56 120.45 109.97 1.1124
|
|
IC H131 C12 *C13 H133 1.1106 111.56 -120.48 110.01 1.1125
|
|
IC C4 N9 CM HM1 1.3909 127.63 -52.24 110.38 1.1124
|
|
IC HM1 N9 *CM HM2 1.1124 110.38 120.11 110.86 1.1111
|
|
IC HM1 N9 *CM HM3 1.1124 110.38 -119.77 111.79 1.1133
|
|
|
|
RESI BYYG 0.00 ! C17H22N6O5, wybutosine, WBG, YG yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.02 ! H192
|
|
ATOM C8 CG2R53 0.38 ! |
|
|
ATOM H8 HGR52 0.08 ! H191-C19-H193
|
|
ATOM N7 NG2R50 -0.68 ! \
|
|
ATOM C5 CG2RC0 0.01 ! O18
|
|
ATOM C6 CG2R63 0.69 ! /
|
|
ATOM O6 OG2D4 -0.51 ! H131 H141 O17=C16 H20 O22 (cis)
|
|
ATOM N1 NG2RC0 -0.10 ! | | | | ||
|
|
ATOM C2 CG2RC0 0.45 ! *---C13--C14----C15--N20--C21 H241
|
|
ATOM N2 NG2R50 -0.69 ! | | | \ /
|
|
ATOM N3 NG2R61 -0.34 ! H132 H142 H15 O23-C24-H242
|
|
ATOM C4 CG2RC0 0.30 ! \
|
|
ATOM C12 CG2R51 -0.26 ! H243
|
|
ATOM C11 CG2R51 0.41
|
|
GROUP ! O6
|
|
ATOM C3 CG331 -0.04 ! * ||
|
|
ATOM H31 HGA3 0.09 ! | C6
|
|
ATOM H32 HGA3 0.09 ! H101 | / \
|
|
ATOM H33 HGA3 0.09 ! \ //C12-N1 C5--N7\\
|
|
GROUP ! H102-C10-C11 | || C8-H8
|
|
ATOM C10 CG331 -0.30 ! / \N2==C2 C4--N9/
|
|
ATOM H101 HGA3 0.09 ! H103 \ / \
|
|
ATOM H102 HGA3 0.09 ! N3 \
|
|
ATOM H103 HGA3 0.09 ! | \
|
|
GROUP ! C3 \
|
|
ATOM C13 CG321 -0.14 ! / | \ \
|
|
ATOM H131 HGA2 0.09 ! H31 H32 H33 \
|
|
ATOM H132 HGA2 0.09 ! \
|
|
GROUP
|
|
ATOM C14 CG321 -0.18
|
|
ATOM H141 HGA2 0.09
|
|
ATOM H142 HGA2 0.09
|
|
GROUP
|
|
ATOM C15 CG311 0.10
|
|
ATOM H15 HGA1 0.09
|
|
ATOM N20 NG2S1 -0.38
|
|
ATOM H20 HGP1 0.32
|
|
ATOM C21 CG2O6 0.20
|
|
ATOM O22 OG2D1 -0.39
|
|
ATOM O23 OG302 -0.32
|
|
ATOM C24 CG331 0.07
|
|
ATOM H241 HGA3 0.09
|
|
ATOM H242 HGA3 0.09
|
|
ATOM H243 HGA3 0.09
|
|
GROUP
|
|
ATOM C16 CG2O2 0.90
|
|
ATOM O17 OG2D1 -0.63
|
|
ATOM O18 OG302 -0.49
|
|
ATOM C19 CG331 -0.01
|
|
ATOM H191 HGA3 0.09
|
|
ATOM H192 HGA3 0.09
|
|
ATOM H193 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 H8 C8 N7
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 C12 C2 N2
|
|
BOND C2 N3 N2 C11 N3 C4 N3 C3
|
|
BOND C12 C11 C12 C13 C11 C10 C3 H31
|
|
BOND C3 H32 C3 H33 C10 H101 C10 H102
|
|
BOND C10 H103 C13 H131 C13 H132 C13 C14
|
|
BOND C14 H141 C14 H142 C14 C15 C15 H15
|
|
BOND C15 N20 C15 C16 N20 H20 N20 C21
|
|
BOND C21 O22 C21 O23 O23 C24 C24 H241
|
|
BOND C24 H242 C24 H243 C16 O17 C16 O18
|
|
BOND O18 C19 C19 H191 C19 H192 C19 H193
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C16 C15 O17 O18 C21 N20 O22 O23
|
|
DONO H20 N20
|
|
ACCE O6 C6
|
|
ACCE N2
|
|
ACCE N7
|
|
ACCE O17 C16
|
|
ACCE O18
|
|
ACCE O22 C21
|
|
ACCE O23
|
|
IC C8 C4 *N9 CM 1.3760 105.78 179.76 128.19 1.4725
|
|
IC C4 N9 C8 N7 1.3949 105.78 -0.34 113.38 1.3199
|
|
IC N7 N9 *C8 H8 1.3199 113.38 -179.96 122.05 1.0908
|
|
IC N9 C8 N7 C5 1.3760 113.38 -0.19 105.28 1.3935
|
|
IC C4 N7 *C5 C6 1.4021 109.49 -178.60 129.85 1.4189
|
|
IC N7 C5 C6 N1 1.3935 129.85 173.49 113.51 1.4301
|
|
IC N1 C5 *C6 O6 1.4301 113.51 -177.60 123.82 1.2388
|
|
IC C5 C6 N1 C12 1.4189 113.51 -172.75 128.93 1.3901
|
|
IC C12 C6 *N1 C2 1.3901 128.93 177.64 124.86 1.4029
|
|
IC C6 N1 C2 N2 1.4301 124.86 -178.85 111.31 1.3434
|
|
IC N2 N1 *C2 N3 1.3434 111.31 -178.56 120.01 1.3938
|
|
IC N1 C2 N2 C11 1.4029 111.31 -0.11 105.12 1.3818
|
|
IC C4 C2 *N3 C3 1.3994 115.60 171.93 117.90 1.4745
|
|
IC C2 N3 C3 H31 1.3938 117.90 110.16 110.94 1.1139
|
|
IC H31 N3 *C3 H32 1.1139 110.94 120.68 111.54 1.1127
|
|
IC H31 N3 *C3 H33 1.1139 110.94 -119.70 112.92 1.1142
|
|
IC C12 N2 *C11 C10 1.3800 111.29 178.86 114.34 1.4945
|
|
IC N2 C11 C10 H101 1.3818 114.34 -81.38 109.37 1.1092
|
|
IC H101 C11 *C10 H102 1.1092 109.37 119.39 109.82 1.1105
|
|
IC H101 C11 *C10 H103 1.1092 109.37 -121.32 111.09 1.1057
|
|
IC C11 N1 *C12 C13 1.3800 106.10 -177.01 122.76 1.5252
|
|
IC N1 C12 C13 C14 1.3901 122.76 178.03 118.48 1.5425
|
|
IC C14 C12 *C13 H131 1.5425 118.48 -122.07 107.88 1.1159
|
|
IC H131 C12 *C13 H132 1.1159 107.88 -114.90 107.90 1.1142
|
|
IC C12 C13 C14 C15 1.5252 118.48 -173.53 113.29 1.5510
|
|
IC C15 C13 *C14 H141 1.5510 113.29 120.21 109.55 1.1126
|
|
IC H141 C13 *C14 H142 1.1126 109.55 118.82 108.93 1.1125
|
|
IC C13 C14 C15 N20 1.5425 113.29 -179.76 110.49 1.4490
|
|
IC N20 C14 *C15 C16 1.4490 110.49 124.95 109.55 1.5607
|
|
IC N20 C14 *C15 H15 1.4490 110.49 -117.57 108.26 1.1137
|
|
IC C14 C15 N20 C21 1.5510 110.49 -174.85 120.63 1.3586
|
|
IC C21 C15 *N20 H20 1.3586 120.63 -156.01 117.94 0.9947
|
|
IC C15 N20 C21 O23 1.4490 120.63 -177.22 109.61 1.3462
|
|
IC O23 N20 *C21 O22 1.3462 109.61 179.32 125.56 1.2254
|
|
IC N20 C21 O23 C24 1.3586 109.61 178.84 113.41 1.4369
|
|
IC C21 O23 C24 H241 1.3462 113.41 179.41 109.60 1.1097
|
|
IC H241 O23 *C24 H242 1.1097 109.60 119.44 110.75 1.1130
|
|
IC H241 O23 *C24 H243 1.1097 109.60 -119.50 110.82 1.1139
|
|
IC C14 C15 C16 O18 1.5510 109.55 107.92 110.21 1.3400
|
|
IC O18 C15 *C16 O17 1.3400 110.21 -176.32 125.14 1.2208
|
|
IC C15 C16 O18 C19 1.5607 110.21 -175.97 112.70 1.4370
|
|
IC C16 O18 C19 H191 1.3400 112.70 -179.94 109.73 1.1126
|
|
IC H191 O18 *C19 H192 1.1126 109.73 119.47 110.83 1.1133
|
|
IC H191 O18 *C19 H193 1.1126 109.73 -119.32 110.83 1.1131
|
|
IC C4 N9 CM HM1 1.3949 128.19 173.73 111.79 1.1132
|
|
IC HM1 N9 *CM HM2 1.1132 111.79 119.85 110.83 1.1123
|
|
IC HM1 N9 *CM HM3 1.1132 111.79 -119.78 110.61 1.1117
|
|
|
|
RESI BHWG 0.00 ! C17H22N6O6, hydroxywybutosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.02 ! H192
|
|
ATOM C8 CG2R53 0.38 ! |
|
|
ATOM H8 HGR52 0.08 ! H191-C19-H193
|
|
ATOM N7 NG2R50 -0.68 ! \
|
|
ATOM C5 CG2RC0 0.01 ! O18
|
|
ATOM C6 CG2R63 0.69 ! /
|
|
ATOM O6 OG2D4 -0.51 ! H131 H14 O17=C16 H20 O22 (cis)
|
|
ATOM N1 NG2RC0 -0.10 ! | | | | ||
|
|
ATOM C2 CG2RC0 0.45 ! *---C13--C14----C15--N20--C21 H241
|
|
ATOM N2 NG2R50 -0.69 ! | | | \ /
|
|
ATOM N3 NG2R61 -0.34 ! H132 O14 H15 O23-C24-H242
|
|
ATOM C4 CG2RC0 0.30 ! \ \
|
|
ATOM C12 CG2R51 -0.26 ! H14O H243
|
|
ATOM C11 CG2R51 0.41
|
|
GROUP
|
|
ATOM C3 CG331 -0.04 ! O6
|
|
ATOM H31 HGA3 0.09 ! * ||
|
|
ATOM H32 HGA3 0.09 ! | C6
|
|
ATOM H33 HGA3 0.09 ! H101 | / \
|
|
GROUP ! \ //C12-N1 C5--N7\\
|
|
ATOM C10 CG331 -0.30 ! H102-C10-C11 | || C8-H8
|
|
ATOM H101 HGA3 0.09 ! / \N2==C2 C4--N9/
|
|
ATOM H102 HGA3 0.09 ! H103 \ / \
|
|
ATOM H103 HGA3 0.09 ! N3 \
|
|
GROUP ! | \
|
|
ATOM C13 CG321 -0.14 ! C3 \
|
|
ATOM H131 HGA2 0.09 ! / | \ \
|
|
ATOM H132 HGA2 0.09 ! H31 H32 H33 \
|
|
GROUP ! \
|
|
ATOM C14 CG311 0.14
|
|
ATOM H14 HGA1 0.09
|
|
ATOM O14 OG311 -0.65
|
|
ATOM H14O HGP1 0.42
|
|
GROUP
|
|
ATOM C15 CG311 0.10
|
|
ATOM H15 HGA1 0.09
|
|
ATOM N20 NG2S1 -0.38
|
|
ATOM H20 HGP1 0.32
|
|
ATOM C21 CG2O6 0.20
|
|
ATOM O22 OG2D1 -0.39
|
|
ATOM O23 OG302 -0.32
|
|
ATOM C24 CG331 0.07
|
|
ATOM H241 HGA3 0.09
|
|
ATOM H242 HGA3 0.09
|
|
ATOM H243 HGA3 0.09
|
|
GROUP
|
|
ATOM C16 CG2O2 0.90
|
|
ATOM O17 OG2D1 -0.63
|
|
ATOM O18 OG302 -0.49
|
|
ATOM C19 CG331 -0.01
|
|
ATOM H191 HGA3 0.09
|
|
ATOM H192 HGA3 0.09
|
|
ATOM H193 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 H8
|
|
BOND C8 N7 N7 C5 C5 C6 C5 C4
|
|
BOND C6 O6 C6 N1 N1 C2 N1 C12
|
|
BOND C2 N2 C2 N3 N2 C11 N3 C4
|
|
BOND N3 C3 C12 C11 C12 C13 C11 C10
|
|
BOND C3 H31 C3 H32 C3 H33 C10 H101
|
|
BOND C10 H102 C10 H103 C13 H131 C13 H132
|
|
BOND C13 C14 C14 H14 C14 O14 C14 C15
|
|
BOND O14 H14O C15 H15 C15 N20 C15 C16
|
|
BOND N20 H20 N20 C21 C21 O22 C21 O23
|
|
BOND O23 C24 C24 H241 C24 H242 C24 H243
|
|
BOND C16 O17 C16 O18 O18 C19 C19 H191
|
|
BOND C19 H192 C19 H193
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C16 C15 O17 O18 C21 N20 O22 O23
|
|
DONO H20 N20
|
|
DONO H14O O14
|
|
ACCE O6 C6
|
|
ACCE N2
|
|
ACCE N7
|
|
ACCE O14
|
|
ACCE O17 C16
|
|
ACCE O18
|
|
ACCE O22 C21
|
|
ACCE O23
|
|
IC C8 C4 *N9 CM 1.3756 105.72 179.40 128.44 1.4724
|
|
IC C4 N9 C8 N7 1.3979 105.72 -0.55 113.47 1.3182
|
|
IC N7 N9 *C8 H8 1.3182 113.47 -179.98 121.97 1.0914
|
|
IC N9 C8 N7 C5 1.3756 113.47 -0.04 105.31 1.3928
|
|
IC C4 N7 *C5 C6 1.4020 109.56 -178.82 129.73 1.4188
|
|
IC N7 C5 C6 N1 1.3928 129.73 175.39 113.63 1.4287
|
|
IC N1 C5 *C6 O6 1.4287 113.63 -179.18 123.70 1.2401
|
|
IC C5 C6 N1 C12 1.4188 113.63 -175.16 128.77 1.3890
|
|
IC C12 C6 *N1 C2 1.3890 128.77 -179.73 124.94 1.4038
|
|
IC C6 N1 C2 N2 1.4287 124.94 178.16 111.14 1.3443
|
|
IC N2 N1 *C2 N3 1.3443 111.14 -179.21 119.98 1.3953
|
|
IC N1 C2 N2 C11 1.4038 111.14 0.77 105.14 1.3831
|
|
IC C4 C2 *N3 C3 1.3999 115.88 175.07 118.22 1.4750
|
|
IC C2 N3 C3 H31 1.3953 118.22 112.96 110.96 1.1142
|
|
IC H31 N3 *C3 H32 1.1142 110.96 120.48 111.36 1.1131
|
|
IC H31 N3 *C3 H33 1.1142 110.96 -119.77 113.12 1.1139
|
|
IC C12 N2 *C11 C10 1.3789 111.28 -179.23 114.46 1.4913
|
|
IC N2 C11 C10 H101 1.3831 114.46 -76.40 109.03 1.1099
|
|
IC H101 C11 *C10 H102 1.1099 109.03 119.61 109.98 1.1098
|
|
IC H101 C11 *C10 H103 1.1099 109.03 -120.31 110.92 1.1039
|
|
IC C11 N1 *C12 C13 1.3789 106.11 -178.51 122.38 1.5369
|
|
IC N1 C12 C13 C14 1.3890 122.38 171.88 122.00 1.5631
|
|
IC C14 C12 *C13 H131 1.5631 122.00 -122.07 107.39 1.1135
|
|
IC H131 C12 *C13 H132 1.1135 107.39 -113.60 106.03 1.1105
|
|
IC C12 C13 C14 C15 1.5369 122.00 -177.50 112.07 1.5208
|
|
IC C15 C13 *C14 O14 1.5208 112.07 120.31 109.55 1.4263
|
|
IC O14 C13 *C14 H14 1.4263 109.55 119.73 108.29 1.1140
|
|
IC C13 C14 O14 H14O 1.5631 109.55 -176.44 107.57 0.9622
|
|
IC C13 C14 C15 N20 1.5631 112.07 -173.26 112.63 1.4598
|
|
IC N20 C14 *C15 C16 1.4598 112.63 122.61 106.83 1.5385
|
|
IC N20 C14 *C15 H15 1.4598 112.63 -120.74 108.96 1.1157
|
|
IC C14 C15 N20 C21 1.5208 112.63 -168.91 119.95 1.3593
|
|
IC C21 C15 *N20 H20 1.3593 119.95 -148.40 117.36 0.9959
|
|
IC C15 N20 C21 O23 1.4598 119.95 -176.03 109.51 1.3461
|
|
IC O23 N20 *C21 O22 1.3461 109.51 178.91 125.67 1.2243
|
|
IC N20 C21 O23 C24 1.3593 109.51 179.60 113.41 1.4380
|
|
IC C21 O23 C24 H241 1.3461 113.41 -179.67 109.58 1.1113
|
|
IC H241 O23 *C24 H242 1.1113 109.58 119.46 110.89 1.1128
|
|
IC H241 O23 *C24 H243 1.1113 109.58 -119.37 110.79 1.1134
|
|
IC C14 C15 C16 O18 1.5208 106.83 111.40 110.82 1.3358
|
|
IC O18 C15 *C16 O17 1.3358 110.82 -176.76 124.30 1.2213
|
|
IC C15 C16 O18 C19 1.5385 110.82 -175.50 113.09 1.4365
|
|
IC C16 O18 C19 H191 1.3358 113.09 178.94 109.60 1.1125
|
|
IC H191 O18 *C19 H192 1.1125 109.60 119.59 110.77 1.1133
|
|
IC H191 O18 *C19 H193 1.1125 109.60 -119.26 110.76 1.1137
|
|
IC C4 N9 CM HM1 1.3979 128.44 54.80 110.62 1.1120
|
|
IC HM1 N9 *CM HM2 1.1120 110.62 119.57 111.64 1.1132
|
|
IC HM1 N9 *CM HM3 1.1120 110.62 -120.53 110.88 1.1115
|
|
|
|
RESI BPBG 0.00 ! C17H22N6O7, peroxywybutosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.02 ! H192
|
|
ATOM C8 CG2R53 0.38 ! |
|
|
ATOM H8 HGR52 0.08 ! H191-C19-H193
|
|
ATOM N7 NG2R50 -0.68 ! \
|
|
ATOM C5 CG2RC0 0.01 ! O18
|
|
ATOM C6 CG2R63 0.69 ! /
|
|
ATOM O6 OG2D4 -0.51 ! H131 H14 O17=C17 H20 O22 (cis)
|
|
ATOM N1 NG2RC0 -0.10 ! | | | | ||
|
|
ATOM C2 CG2RC0 0.45 ! *---C13--C14----C16--N20--C21 H241
|
|
ATOM N2 NG2R50 -0.69 ! | | | \ /
|
|
ATOM N3 NG2R61 -0.34 ! H132 O14 H16 O23-C24-H242
|
|
ATOM C4 CG2RC0 0.30 ! \ \
|
|
ATOM C12 CG2R51 -0.26 ! O15-H15O H243
|
|
ATOM C11 CG2R51 0.41
|
|
GROUP
|
|
ATOM C3 CG331 -0.04 ! O6
|
|
ATOM H31 HGA3 0.09 ! * ||
|
|
ATOM H32 HGA3 0.09 ! | C6
|
|
ATOM H33 HGA3 0.09 ! H101 | / \
|
|
GROUP ! \ //C12-N1 C5--N7\\
|
|
ATOM C10 CG331 -0.30 ! H102-C10-C11 | || C8-H8
|
|
ATOM H101 HGA3 0.09 ! / \N2==C2 C4--N9/
|
|
ATOM H102 HGA3 0.09 ! H103 \ / \
|
|
ATOM H103 HGA3 0.09 ! N3 \
|
|
GROUP ! | \
|
|
ATOM C13 CG321 -0.14 ! C3 \
|
|
ATOM H131 HGA2 0.09 ! / | \ \
|
|
ATOM H132 HGA2 0.09 ! H31 H32 H33 \
|
|
GROUP ! \
|
|
ATOM C14 CG311 0.17
|
|
ATOM H14 HGA1 0.09
|
|
ATOM O14 OG301 -0.25
|
|
ATOM O15 OG311 -0.44
|
|
ATOM H15O HGP1 0.43
|
|
GROUP
|
|
ATOM C16 CG311 0.10
|
|
ATOM H16 HGA1 0.09
|
|
ATOM N20 NG2S1 -0.38
|
|
ATOM H20 HGP1 0.32
|
|
ATOM C21 CG2O6 0.20
|
|
ATOM O22 OG2D1 -0.39
|
|
ATOM O23 OG302 -0.32
|
|
ATOM C24 CG331 0.07
|
|
ATOM H241 HGA3 0.09
|
|
ATOM H242 HGA3 0.09
|
|
ATOM H243 HGA3 0.09
|
|
GROUP
|
|
ATOM C17 CG2O2 0.90
|
|
ATOM O17 OG2D1 -0.63
|
|
ATOM O18 OG302 -0.49
|
|
ATOM C19 CG331 -0.01
|
|
ATOM H191 HGA3 0.09
|
|
ATOM H192 HGA3 0.09
|
|
ATOM H193 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 H8 C8 N7
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 C12 C2 N2
|
|
BOND C2 N3 N2 C11 N3 C4 N3 C3
|
|
BOND C12 C11 C12 C13 C11 C10 C3 H31
|
|
BOND C3 H32 C3 H33 C10 H101 C10 H102
|
|
BOND C10 H103 C13 H131 C13 H132 C13 C14
|
|
BOND O15 H15O O15 O14 O14 C14 C14 H14
|
|
BOND C14 C16 C16 H16 C16 N20 C16 C17
|
|
BOND N20 H20 N20 C21 C21 O22 C21 O23
|
|
BOND O23 C24 C24 H241 C24 H242 C24 H243
|
|
BOND C17 O17 C17 O18 O18 C19 C19 H191
|
|
BOND C19 H192 C19 H193
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C17 C16 O17 O18 C21 N20 O22 O23
|
|
DONO H20 N20
|
|
DONO H15O O15
|
|
ACCE O6 C6
|
|
ACCE N2
|
|
ACCE N7
|
|
ACCE O14
|
|
ACCE O15
|
|
ACCE O17 C16
|
|
ACCE O18
|
|
ACCE O22 C21
|
|
ACCE O23
|
|
IC C8 C4 *N9 CM 1.3752 105.79 179.92 128.54 1.4721
|
|
IC C4 N9 C8 N7 1.3981 105.79 0.07 113.43 1.3189
|
|
IC N7 N9 *C8 H8 1.3189 113.43 179.94 122.03 1.0901
|
|
IC N9 C8 N7 C5 1.3752 113.43 0.04 105.29 1.3929
|
|
IC C4 N7 *C5 C6 1.4021 109.62 -179.96 129.54 1.4187
|
|
IC N7 C5 C6 N1 1.3929 129.54 -179.57 113.63 1.4304
|
|
IC N1 C5 *C6 O6 1.4304 113.63 179.09 123.81 1.2383
|
|
IC C5 C6 N1 C12 1.4187 113.63 179.04 128.80 1.3900
|
|
IC C12 C6 *N1 C2 1.3900 128.80 -177.58 124.89 1.4042
|
|
IC C6 N1 C2 N2 1.4304 124.89 176.82 111.10 1.3443
|
|
IC N2 N1 *C2 N3 1.3443 111.10 179.33 120.12 1.3948
|
|
IC N1 C2 N2 C11 1.4042 111.10 0.21 105.24 1.3817
|
|
IC C4 C2 *N3 C3 1.4013 115.89 -176.36 118.00 1.4752
|
|
IC C2 N3 C3 H31 1.3948 118.00 119.87 111.22 1.1131
|
|
IC H31 N3 *C3 H32 1.1131 111.22 120.60 111.24 1.1134
|
|
IC H31 N3 *C3 H33 1.1131 111.22 -119.70 113.40 1.1150
|
|
IC C12 N2 *C11 C10 1.3793 111.27 -179.71 114.30 1.4915
|
|
IC N2 C11 C10 H101 1.3817 114.30 -76.21 109.21 1.1083
|
|
IC H101 C11 *C10 H102 1.1083 109.21 119.14 109.60 1.1106
|
|
IC H101 C11 *C10 H103 1.1083 109.21 -121.44 111.03 1.1050
|
|
IC C11 N1 *C12 C13 1.3793 106.09 -179.36 122.77 1.5344
|
|
IC N1 C12 C13 C14 1.3900 122.77 168.77 120.72 1.5646
|
|
IC C14 C12 *C13 H131 1.5646 120.72 -120.80 107.38 1.1142
|
|
IC H131 C12 *C13 H132 1.1142 107.38 -114.27 106.73 1.1105
|
|
IC C12 C13 C14 C16 1.5344 120.72 -174.85 111.02 1.5258
|
|
IC C16 C13 *C14 O14 1.5258 111.02 120.62 108.60 1.4337
|
|
IC O14 C13 *C14 H14 1.4337 108.60 120.37 108.18 1.1150
|
|
IC C13 C14 O14 O15 1.5646 108.60 158.14 109.85 1.4726
|
|
IC C14 O14 O15 H15O 1.4337 109.85 -125.60 99.21 0.9639
|
|
IC C13 C14 C16 N20 1.5646 111.02 -178.07 114.33 1.4543
|
|
IC N20 C14 *C16 C17 1.4543 114.33 124.72 105.70 1.5424
|
|
IC N20 C14 *C16 H16 1.4543 114.33 -119.32 108.37 1.1128
|
|
IC C14 C16 N20 C21 1.5258 114.33 177.09 121.34 1.3599
|
|
IC C21 C16 *N20 H20 1.3599 121.34 154.41 115.30 1.0009
|
|
IC C16 N20 C21 O23 1.4543 121.34 173.50 109.66 1.3457
|
|
IC O23 N20 *C21 O22 1.3457 109.66 -179.84 125.53 1.2245
|
|
IC N20 C21 O23 C24 1.3599 109.66 178.16 113.39 1.4371
|
|
IC C21 O23 C24 H241 1.3457 113.39 -179.53 109.57 1.1104
|
|
IC H241 O23 *C24 H242 1.1104 109.57 119.45 110.73 1.1135
|
|
IC H241 O23 *C24 H243 1.1104 109.57 -119.50 110.76 1.1132
|
|
IC C14 C16 C17 O18 1.5258 105.70 112.36 110.31 1.3405
|
|
IC O18 C16 *C17 O17 1.3405 110.31 -174.44 124.96 1.2214
|
|
IC C16 C17 O18 C19 1.5424 110.31 -175.76 112.76 1.4365
|
|
IC C17 O18 C19 H191 1.3405 112.76 178.78 109.65 1.1123
|
|
IC H191 O18 *C19 H192 1.1123 109.65 119.49 110.68 1.1134
|
|
IC H191 O18 *C19 H193 1.1123 109.65 -119.32 110.91 1.1137
|
|
IC C4 N9 CM HM1 1.3981 128.54 60.49 110.84 1.1116
|
|
IC HM1 N9 *CM HM2 1.1116 110.84 119.66 111.81 1.1128
|
|
IC HM1 N9 *CM HM3 1.1116 110.84 -120.55 110.68 1.1122
|
|
|
|
RESI BBUG 0.00 ! C14H18N6O4, undermodified hydroxywybutosine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 0.02 ! H131 H14 H15 O18 (-)
|
|
ATOM C8 CG2R53 0.38 ! | | | /
|
|
ATOM H8 HGR52 0.08 ! *---C13--C14--C15--C17
|
|
ATOM N7 NG2R50 -0.68 ! | | | \\
|
|
ATOM C5 CG2RC0 0.01 ! H132 O14 | (+) O17
|
|
ATOM C6 CG2R63 0.69 ! / N16
|
|
ATOM O6 OG2D4 -0.51 ! H14O / | \
|
|
ATOM N1 NG2RC0 -0.10 ! H161 H162 H163
|
|
ATOM C2 CG2RC0 0.45
|
|
ATOM N2 NG2R50 -0.69 ! O6
|
|
ATOM N3 NG2R61 -0.34 ! * ||
|
|
ATOM C4 CG2RC0 0.30 ! | C6
|
|
ATOM C12 CG2R51 -0.26 ! H101 | / \
|
|
ATOM C11 CG2R51 0.41 ! \ //C12-N1 C5--N7\\
|
|
GROUP ! H102-C10-C11 | || C8-H8
|
|
ATOM C3 CG331 -0.04 ! / \N2==C2 C4--N9/
|
|
ATOM H31 HGA3 0.09 ! H103 \\ / \
|
|
ATOM H32 HGA3 0.09 ! N3 \
|
|
ATOM H33 HGA3 0.09 ! | \
|
|
GROUP ! C3 \
|
|
ATOM C10 CG331 -0.30 ! / | \ \
|
|
ATOM H101 HGA3 0.09 ! H31 H32 H33 \
|
|
ATOM H102 HGA3 0.09 ! \
|
|
ATOM H103 HGA3 0.09
|
|
GROUP
|
|
ATOM C13 CG321 -0.14
|
|
ATOM H131 HGA2 0.09
|
|
ATOM H132 HGA2 0.09
|
|
GROUP
|
|
ATOM C14 CG311 0.14
|
|
ATOM H14 HGA1 0.09
|
|
ATOM O14 OG311 -0.65
|
|
ATOM H14O HGP1 0.42
|
|
GROUP
|
|
ATOM C15 CG314 0.17
|
|
ATOM H15 HGA1 0.11
|
|
ATOM N16 NG3P3 -0.34
|
|
ATOM H161 HGP2 0.30
|
|
ATOM H162 HGP2 0.30
|
|
ATOM H163 HGP2 0.30
|
|
ATOM C17 CG2O3 0.32
|
|
ATOM O18 OG2D2 -0.58
|
|
ATOM O17 OG2D2 -0.58
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 H8 C8 N7
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 C12 C2 N2
|
|
BOND C2 N3 N2 C11 N3 C4 N3 C3
|
|
BOND C12 C11 C12 C13 C11 C10 C3 H31
|
|
BOND C3 H32 C3 H33 C10 H101 C10 H102
|
|
BOND C10 H103 C13 H131 C13 H132 C13 C14
|
|
BOND C14 H14 C14 O14 C14 C15 O14 H14O
|
|
BOND C15 H15 C15 C17 C15 N16 C17 O18
|
|
BOND C17 O17 N16 H161 N16 H162 N16 H163
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C17 O17 O18 C15
|
|
DONO H14O O14
|
|
DONO H161 N16
|
|
DONO H162 N16
|
|
DONO H162 N16
|
|
ACCE O14
|
|
ACCE O17 C17
|
|
ACCE O18 C17
|
|
ACCE O6 C6
|
|
ACCE N2
|
|
ACCE N7
|
|
IC C8 C4 *N9 CM 1.3772 105.72 179.94 127.97 1.4713
|
|
IC C4 N9 C8 N7 1.3937 105.72 0.34 113.36 1.3204
|
|
IC N7 N9 *C8 H8 1.3204 113.36 179.99 121.98 1.0903
|
|
IC N9 C8 N7 C5 1.3772 113.36 0.17 105.24 1.3934
|
|
IC C4 N7 *C5 C6 1.4010 109.51 178.81 129.84 1.4182
|
|
IC N7 C5 C6 N1 1.3934 129.84 -173.73 113.45 1.4306
|
|
IC N1 C5 *C6 O6 1.4306 113.45 176.13 123.94 1.2425
|
|
IC C5 C6 N1 C12 1.4182 113.45 172.49 128.67 1.3883
|
|
IC C12 C6 *N1 C2 1.3883 128.67 -174.48 124.86 1.4027
|
|
IC C6 N1 C2 N2 1.4306 124.86 174.35 111.29 1.3415
|
|
IC N2 N1 *C2 N3 1.3415 111.29 178.10 119.73 1.3926
|
|
IC N1 C2 N2 C11 1.4027 111.29 0.78 105.13 1.3842
|
|
IC C4 C2 *N3 C3 1.3976 115.51 -168.83 117.48 1.4750
|
|
IC C2 N3 C3 H31 1.3926 117.48 129.74 111.69 1.1125
|
|
IC H31 N3 *C3 H32 1.1125 111.69 120.68 110.97 1.1137
|
|
IC H31 N3 *C3 H33 1.1125 111.69 -119.72 112.70 1.1151
|
|
IC C12 N2 *C11 C10 1.3804 111.18 -178.50 114.15 1.4911
|
|
IC N2 C11 C10 H101 1.3842 114.15 -69.22 109.12 1.1098
|
|
IC H101 C11 *C10 H102 1.1098 109.12 119.33 109.76 1.1095
|
|
IC H101 C11 *C10 H103 1.1098 109.12 -120.16 111.37 1.1046
|
|
IC C11 N1 *C12 C13 1.3804 106.08 -179.23 122.03 1.5322
|
|
IC N1 C12 C13 C14 1.3883 122.03 171.67 122.31 1.5636
|
|
IC C14 C12 *C13 H131 1.5636 122.31 -121.64 107.10 1.1146
|
|
IC H131 C12 *C13 H132 1.1146 107.10 -114.14 105.38 1.1086
|
|
IC C12 C13 C14 C15 1.5322 122.31 -179.25 111.41 1.5411
|
|
IC C15 C13 *C14 O14 1.5411 111.41 122.13 108.80 1.4260
|
|
IC O14 C13 *C14 H14 1.4260 108.80 118.20 107.93 1.1149
|
|
IC C13 C14 O14 H14O 1.5636 108.80 -174.21 104.32 0.9776
|
|
IC C13 C14 C15 C17 1.5636 111.41 -169.27 109.00 1.5432
|
|
IC C17 C14 *C15 N16 1.5432 109.00 124.44 113.29 1.5093
|
|
IC C17 C14 *C15 H15 1.5432 109.00 -116.09 108.65 1.1127
|
|
IC C14 C15 N16 H161 1.5411 113.29 -168.71 105.76 1.0438
|
|
IC H161 C15 *N16 H162 1.0438 105.76 114.45 107.83 1.0391
|
|
IC H161 C15 *N16 H163 1.0438 105.76 -122.14 111.98 1.0361
|
|
IC C14 C15 C17 O18 1.5411 109.00 125.90 116.75 1.2582
|
|
IC O18 C15 *C17 O17 1.2582 116.75 -179.86 115.22 1.2561
|
|
IC C4 N9 CM HM1 1.3937 127.97 -173.65 111.79 1.1127
|
|
IC HM1 N9 *CM HM2 1.1127 111.79 119.83 110.58 1.1123
|
|
IC HM1 N9 *CM HM3 1.1127 111.79 -119.98 110.77 1.1119
|
|
|
|
!!The fragment compounds
|
|
|
|
RESI AMPU 1.00 ! C7H9N4, 7-deazapurin-7-yl-methyl ammonium, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.37
|
|
ATOM H9 HGP1 0.34
|
|
ATOM C8 CG2R51 0.01
|
|
ATOM H8 HGR52 0.11
|
|
ATOM C7 CG2R51 -0.10
|
|
ATOM C5 CG2RC0 -0.11
|
|
ATOM C6 CG2R61 0.24
|
|
ATOM H6 HGR62 0.10
|
|
ATOM N1 NG2R62 -0.60
|
|
ATOM C2 CG2R64 0.57
|
|
ATOM H2 HGR62 0.11
|
|
ATOM N3 NG2R62 -0.57
|
|
ATOM C4 CG2RC0 0.27
|
|
GROUP
|
|
ATOM C10 CG324 0.21
|
|
ATOM H11 HGA2 0.05
|
|
ATOM H12 HGA2 0.05
|
|
ATOM N11 NG3P3 -0.30
|
|
ATOM H111 HGP2 0.33
|
|
ATOM H112 HGP2 0.33
|
|
ATOM H113 HGP2 0.33
|
|
BOND H12 C10
|
|
BOND H6 C6 C10 H11 C10 N11 C10 C7
|
|
BOND H111 N11 H112 N11 C6 N1 C6 C5
|
|
BOND N1 C2 N11 H113 C7 C5 C7 C8
|
|
BOND C5 C4 C2 H2 C2 N3 C4 N3
|
|
BOND C4 N9 C8 H8 C8 N9 N9 H9
|
|
IC C8 C4 *N9 H9 1.3862 111.41 177.43 120.52 1.0101
|
|
IC C4 N9 C8 C7 1.3523 111.41 -0.68 107.67 1.3734
|
|
IC C7 N9 *C8 H8 1.3734 107.67 179.72 122.54 1.0844
|
|
IC N9 C8 C7 C5 1.3862 107.67 1.02 105.95 1.4368
|
|
IC C5 C8 *C7 C10 1.4368 105.95 -177.16 127.38 1.4875
|
|
IC C4 C7 *C5 C6 1.3873 108.84 178.92 134.84 1.3957
|
|
IC C7 C5 C6 N1 1.4368 134.84 178.99 121.33 1.3349
|
|
IC N1 C5 *C6 H6 1.3349 121.33 -179.22 122.11 1.0839
|
|
IC C5 C6 N1 C2 1.3957 121.33 1.95 116.86 1.3768
|
|
IC C6 N1 C2 N3 1.3349 116.86 -1.34 126.11 1.3664
|
|
IC N3 N1 *C2 H2 1.3664 126.11 -179.03 117.01 1.0927
|
|
IC C8 C7 C10 N11 1.3734 127.38 99.76 109.25 1.4922
|
|
IC N11 C7 *C10 H12 1.4922 109.25 119.52 110.18 1.1017
|
|
IC H12 C7 *C10 H11 1.1017 110.18 121.07 110.83 1.1020
|
|
IC C7 C10 N11 H111 1.4875 109.25 178.11 110.51 1.0396
|
|
IC H111 C10 *N11 H112 1.0396 110.51 120.52 109.04 1.0404
|
|
IC H111 C10 *N11 H113 1.0396 110.51 -120.93 109.31 1.0401
|
|
|
|
RESI 7MIP 1.00 ! C7H8N5, 7-deazapurin-7-yl-methyl amidinium, yxu
|
|
GROUP
|
|
ATOM C5 CG2RC0 -0.21
|
|
ATOM C6 CG2R61 0.24
|
|
ATOM H6 HGR62 0.07
|
|
ATOM N1 NG2R62 -0.60
|
|
ATOM C2 CG2R64 0.57
|
|
ATOM H2 HGR62 0.11
|
|
ATOM N3 NG2R62 -0.58
|
|
ATOM C4 CG2RC0 0.41
|
|
ATOM N9 NG2R51 -0.43
|
|
ATOM H9 HGP1 0.42
|
|
GROUP
|
|
ATOM C8 CG2R51 -0.21
|
|
ATOM H8 HGR52 0.24
|
|
ATOM C7 CG2R51 0.06
|
|
ATOM C10 CG2N2 0.61
|
|
ATOM N11 NG2P1 -0.43
|
|
ATOM H111 HGP2 0.29
|
|
ATOM H112 HGP2 0.29
|
|
ATOM N12 NG2P1 -0.43
|
|
ATOM H121 HGP2 0.29
|
|
ATOM H122 HGP2 0.29
|
|
BOND H9 N9
|
|
BOND N9 C8 N9 C4 H8 C8 C8 C7
|
|
BOND N3 C4 N3 C2 C4 C5 H2 C2
|
|
BOND C2 N1 C7 C5 C7 C10 C5 C6
|
|
BOND N1 C6 H112 N11 C10 N11 C10 N12
|
|
BOND C6 H6 N11 H111 H122 N12 N12 H121
|
|
IMPR C10 N12 N11 C7
|
|
IC C4 C7 *C5 C6 1.3866 109.35 -177.96 134.75 1.3933
|
|
IC C7 C5 C6 N1 1.4461 134.75 179.71 121.37 1.3312
|
|
IC N1 C5 *C6 H6 1.3312 121.37 179.52 122.01 1.0850
|
|
IC C5 C6 N1 C2 1.3933 121.37 -1.10 117.08 1.3745
|
|
IC C6 N1 C2 N3 1.3312 117.08 0.11 126.03 1.3645
|
|
IC N3 N1 *C2 H2 1.3645 126.03 -179.96 116.96 1.0923
|
|
IC N3 C5 *C4 N9 1.3179 126.44 179.92 106.06 1.3460
|
|
IC C5 C4 N9 C8 1.3866 106.06 -0.01 111.82 1.3915
|
|
IC C8 C4 *N9 H9 1.3915 111.82 179.70 117.87 1.0115
|
|
IC C7 N9 *C8 H8 1.3832 107.62 178.26 122.26 1.0882
|
|
IC C8 C5 *C7 C10 1.3832 105.15 -178.74 127.70 1.4530
|
|
IC C5 C7 C10 N11 1.4461 127.70 -143.03 120.07 1.3263
|
|
IC N11 C7 *C10 N12 1.3263 120.07 179.83 118.89 1.3245
|
|
IC C7 C10 N11 H112 1.4530 120.07 179.23 120.54 0.9985
|
|
IC H112 C10 *N11 H111 0.9985 120.54 -176.80 119.65 0.9998
|
|
IC C7 C10 N12 H122 1.4530 118.89 179.89 120.80 0.9983
|
|
IC H122 C10 *N12 H121 0.9983 120.80 -178.00 119.43 1.0000
|
|
|
|
RESI 2MSA 0.00 ! C6H7N5S1, 2-methylthio-adenine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.36
|
|
ATOM H9 HGP1 0.34
|
|
ATOM C8 CG2R53 0.37
|
|
ATOM H8 HGR52 0.10
|
|
ATOM N7 NG2R50 -0.83
|
|
ATOM C5 CG2RC0 0.28
|
|
ATOM C6 CG2R64 0.38
|
|
ATOM N6 NG2S3 -0.63
|
|
ATOM H61 HGP4 0.34
|
|
ATOM H62 HGP4 0.34
|
|
ATOM N1 NG2R62 -0.58
|
|
ATOM C2 CG2R64 0.63
|
|
ATOM N3 NG2R62 -0.76
|
|
ATOM C4 CG2RC0 0.48
|
|
ATOM S2 SG311 -0.28
|
|
ATOM C20 CG331 -0.09
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 N6
|
|
BOND C6 N1 N6 H61 N6 H62 N1 C2
|
|
BOND C2 N3 C2 S2 N3 C4 H9 N9
|
|
BOND S2 C20 C20 H21 C20 H22 C20 H23
|
|
IC C8 C4 *N9 H9 1.3721 107.46 -179.94 122.15 1.0012
|
|
IC C4 N9 C8 N7 1.3500 107.46 0.08 112.87 1.3243
|
|
IC N7 N9 *C8 H8 1.3243 112.87 179.91 122.62 1.0931
|
|
IC N9 C8 N7 C5 1.3721 112.87 -0.07 103.65 1.3988
|
|
IC C4 N7 *C5 C6 1.3959 110.25 179.96 133.28 1.4070
|
|
IC N7 C5 C6 N1 1.3988 133.28 -179.95 118.02 1.3665
|
|
IC N1 C5 *C6 N6 1.3665 118.02 -179.97 123.15 1.3538
|
|
IC C5 C6 N6 H61 1.4070 123.15 179.97 119.69 0.9953
|
|
IC H61 C6 *N6 H62 0.9953 119.69 179.98 120.00 0.9993
|
|
IC C5 C6 N1 C2 1.4070 118.02 -0.04 119.65 1.3671
|
|
IC C6 N1 C2 S2 1.3665 119.65 179.99 120.08 1.7512
|
|
IC S2 N1 *C2 N3 1.7512 120.08 -179.91 125.57 1.3579
|
|
IC N1 C2 S2 C20 1.3671 120.08 0.06 99.02 1.8302
|
|
IC C2 S2 C20 H21 1.7512 99.02 180.00 110.33 1.1112
|
|
IC H21 S2 *C20 H22 1.1112 110.33 119.17 111.72 1.1122
|
|
IC H21 S2 *C20 H23 1.1112 110.33 -119.23 111.72 1.1121
|
|
|
|
RESI NMBA 1.00 ! C6H14N1, 3-methylbuten-1-yl methyl ammonium, yxu
|
|
GROUP
|
|
ATOM C7 CG334 0.11
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
ATOM N8 NG3P2 -0.52
|
|
ATOM H81 HGP2 0.38
|
|
ATOM H82 HGP2 0.38
|
|
ATOM C9 CG324 0.20
|
|
ATOM H91 HGA2 0.09
|
|
ATOM H92 HGA2 0.09
|
|
GROUP
|
|
ATOM C10 CG2D1 -0.15
|
|
ATOM H10 HGA4 0.15
|
|
ATOM C11 CG2D1 0.00
|
|
GROUP
|
|
ATOM C12 CG331 -0.27
|
|
ATOM H121 HGA3 0.09
|
|
ATOM H122 HGA3 0.09
|
|
ATOM H123 HGA3 0.09
|
|
GROUP
|
|
ATOM C13 CG331 -0.27
|
|
ATOM H131 HGA3 0.09
|
|
ATOM H132 HGA3 0.09
|
|
ATOM H133 HGA3 0.09
|
|
BOND H121 C12 H82 N8 H71 C7 H81 N8
|
|
BOND H133 C13 N8 C7 N8 C9 H122 C12
|
|
BOND C12 C11 C12 H123 C7 H72 C7 H73
|
|
BOND C11 C13 C11 C10 C13 H132 C13 H131
|
|
BOND H10 C10 C10 C9 C9 H92 C9 H91
|
|
|
|
IC H71 N8 *C7 H72 1.1113 107.42 119.92 107.37 1.1116
|
|
IC H71 N8 *C7 H73 1.1113 107.42 -120.12 107.45 1.1105
|
|
IC H71 C7 N8 C9 1.1113 107.42 60.41 115.73 1.5132
|
|
IC C9 C7 *N8 H82 1.5132 115.73 -123.14 110.59 1.0109
|
|
IC H82 C7 *N8 H81 1.0109 110.59 -115.20 110.50 1.0121
|
|
IC C7 N8 C9 C10 1.5032 115.73 179.14 109.92 1.4987
|
|
IC C10 N8 *C9 H92 1.4987 109.92 120.52 106.00 1.1047
|
|
IC C10 N8 *C9 H91 1.4987 109.92 -123.01 105.84 1.1043
|
|
IC N8 C9 C10 C11 1.5132 109.92 -95.90 127.02 1.3473
|
|
IC C11 C9 *C10 H10 1.3473 127.02 -175.62 115.87 1.1015
|
|
IC C9 C10 C11 C12 1.4987 127.02 -178.90 120.71 1.5043
|
|
IC C12 C10 *C11 C13 1.5043 120.71 -179.45 125.40 1.5062
|
|
IC C10 C11 C12 H121 1.3473 120.71 120.84 110.63 1.1120
|
|
IC H121 C11 *C12 H122 1.1120 110.63 118.55 110.88 1.1121
|
|
IC H121 C11 *C12 H123 1.1120 110.63 -120.52 113.72 1.1133
|
|
IC C10 C11 C13 H133 1.3473 125.40 -119.55 110.06 1.1131
|
|
IC H133 C11 *C13 H132 1.1131 110.06 121.16 115.37 1.1096
|
|
IC H133 C11 *C13 H131 1.1131 110.06 -117.28 110.37 1.1126
|
|
|
|
RESI M6PA 0.00 ! C8H9N5O1, N-(6-purinyl)-N-methyl acetamide, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.33 ! H61 O10
|
|
ATOM H9 HGP1 0.32 ! \ ||
|
|
ATOM C8 CG2R53 0.39 ! H62-C16 C10
|
|
ATOM H8 HGR52 0.09 ! / \ / \
|
|
ATOM N7 NG2R50 -0.81 ! H63 N6 C11
|
|
ATOM C5 CG2RC0 0.35 ! |
|
|
ATOM C6 CG2R64 0.60 ! |
|
|
ATOM N1 NG2R62 -0.68 ! C6
|
|
ATOM C2 CG2R64 0.41 ! // \
|
|
ATOM H2 HGR62 0.14 ! N1 C5--N7\\
|
|
ATOM N3 NG2R62 -0.82 ! | || C8-H8
|
|
ATOM C4 CG2RC0 0.57 ! C2 C4--N9/
|
|
ATOM N6 NG2S0 -0.49 ! \\ /
|
|
ATOM C16 CG331 -0.08 ! N3
|
|
ATOM H161 HGA3 0.09
|
|
ATOM H162 HGA3 0.09
|
|
ATOM H163 HGA3 0.09
|
|
ATOM C10 CG2O1 0.49
|
|
ATOM O10 OG2D1 -0.44
|
|
ATOM C11 CG331 -0.25
|
|
ATOM H111 HGA3 0.09
|
|
ATOM H112 HGA3 0.09
|
|
ATOM H113 HGA3 0.09
|
|
BOND H161 C16 H163 C16 C8 H8 N9 H9
|
|
BOND C16 H162 C16 N6 H112 C11 N6 C6
|
|
BOND N6 C10 C11 H111 C11 C10 C11 H113
|
|
BOND N1 C6 N1 C2 C6 C5 H2 C2
|
|
BOND C5 N7 C5 C4 C2 N3 C10 O10
|
|
BOND N7 C8 C4 N3 C4 N9 C8 N9
|
|
IMPR C6 C5 N1 N6 C10 C11 N6 O10
|
|
IC C8 C4 *N9 H9 1.3638 107.73 177.04 121.92 1.0032
|
|
IC C4 N9 C8 N7 1.3497 107.73 0.64 112.62 1.3221
|
|
IC N7 N9 *C8 H8 1.3221 112.62 179.66 122.73 1.0942
|
|
IC N9 C8 N7 C5 1.3638 112.62 -0.06 104.60 1.4137
|
|
IC C4 N7 *C5 C6 1.4016 108.48 179.63 134.64 1.4273
|
|
IC N7 C5 C6 N6 1.4137 134.64 -1.70 126.16 1.4374
|
|
IC N6 C5 *C6 N1 1.4374 126.16 179.42 114.74 1.3831
|
|
IC C5 C6 N1 C2 1.4273 114.74 1.69 122.70 1.3576
|
|
IC C6 N1 C2 N3 1.3831 122.70 0.89 124.39 1.3487
|
|
IC N3 N1 *C2 H2 1.3487 124.39 178.77 117.54 1.0949
|
|
IC C5 C6 N6 C10 1.4273 126.16 172.04 127.66 1.3829
|
|
IC C10 C6 *N6 C16 1.3829 127.66 -175.99 117.54 1.4713
|
|
IC C6 N6 C16 H161 1.4374 117.54 -160.83 112.58 1.1148
|
|
IC H161 N6 *C16 H163 1.1148 112.58 117.48 109.16 1.1114
|
|
IC H161 N6 *C16 H162 1.1148 112.58 -121.87 107.96 1.1125
|
|
IC C6 N6 C10 O10 1.4374 127.66 -166.96 119.54 1.2292
|
|
IC O10 N6 *C10 C11 1.2292 119.54 -178.74 126.67 1.4902
|
|
IC N6 C10 C11 H112 1.3829 126.67 -57.81 111.67 1.1047
|
|
IC H112 C10 *C11 H111 1.1047 111.67 -118.19 108.32 1.1100
|
|
IC H112 C10 *C11 H113 1.1047 111.67 123.47 110.49 1.1070
|
|
|
|
RESI BEPA 0.00 ! C10H14N2, 1-(2-pyridinyl)amino-3-methyl butene, yxu
|
|
GROUP
|
|
ATOM N1 NG2R60 -0.600 ! H133 H141
|
|
ATOM C2 CG2R61 0.180 ! \ /
|
|
ATOM H2 HGR62 0.120 ! H132-C13 C14-H142
|
|
ATOM C3 CG2R61 -0.115 ! / \ / \
|
|
ATOM H3 HGR61 0.115 ! H131 C12 H143
|
|
ATOM C4 CG2R61 -0.115 ! //
|
|
ATOM H4 HGR61 0.115 ! H11-C11
|
|
ATOM C5 CG2R61 -0.115 ! \
|
|
ATOM H5 HGR61 0.115 ! H101-C10 H6
|
|
ATOM C6 CG2R64 0.320 ! / \ /
|
|
ATOM N6 NG311 -0.450 ! H102 N6
|
|
ATOM H6 HGPAM1 0.320 ! |
|
|
ATOM C10 CG321 -0.070 ! C6
|
|
ATOM H101 HGA2 0.090 ! // \
|
|
ATOM H102 HGA2 0.090 ! N1 C5
|
|
GROUP | ||
|
|
ATOM C11 CG2D1 -0.15 ! C2 C4
|
|
ATOM H11 HGA4 0.15 ! \\ /
|
|
ATOM C12 CG2D1 0.00 ! C3
|
|
GROUP
|
|
ATOM C13 CG331 -0.27
|
|
ATOM H131 HGA3 0.09
|
|
ATOM H132 HGA3 0.09
|
|
ATOM H133 HGA3 0.09
|
|
GROUP
|
|
ATOM C14 CG331 -0.27
|
|
ATOM H141 HGA3 0.09
|
|
ATOM H142 HGA3 0.09
|
|
ATOM H143 HGA3 0.09
|
|
BOND H11 C11 H101 C10 H133 C13
|
|
BOND H2 C2 C11 C10 C11 C12 N1 C2
|
|
BOND N1 C6 C2 C3 C10 N6 C10 H102
|
|
BOND N6 C6 N6 H6 H131 C13 C6 C5
|
|
BOND C3 H3 C3 C4 C13 C12 C13 H132
|
|
BOND C12 C14 C5 C4 C5 H5 C4 H4
|
|
BOND H142 C14 C14 H143 C14 H141
|
|
IC C6 N1 C2 C3 1.3264 121.26 -0.61 121.60 1.4025
|
|
IC C3 N1 *C2 H2 1.4025 121.60 -179.51 117.78 1.0838
|
|
IC N1 C2 C3 C4 1.3299 121.60 0.50 117.99 1.4026
|
|
IC C4 C2 *C3 H3 1.4026 117.99 179.98 120.68 1.0775
|
|
IC C2 C3 C4 C5 1.4025 117.99 -0.13 119.46 1.4086
|
|
IC C5 C3 *C4 H4 1.4086 119.46 -179.89 120.34 1.0803
|
|
IC C6 C4 *C5 H5 1.3993 117.92 -179.97 120.84 1.0766
|
|
IC C5 N1 *C6 N6 1.3993 121.76 178.41 118.47 1.3718
|
|
IC N1 C6 N6 C10 1.3264 118.47 -5.39 123.30 1.4865
|
|
IC C10 C6 *N6 H6 1.4865 123.30 -159.33 116.35 1.0144
|
|
IC C6 N6 C10 C11 1.3718 123.30 161.81 109.35 1.5084
|
|
IC C11 N6 *C10 H101 1.5084 109.35 -122.03 109.85 1.1144
|
|
IC H101 N6 *C10 H102 1.1144 109.85 -116.42 109.39 1.1138
|
|
IC N6 C10 C11 C12 1.4865 109.35 -84.52 127.54 1.3478
|
|
IC C12 C10 *C11 H11 1.3478 127.54 175.86 114.37 1.0989
|
|
IC C10 C11 C12 C13 1.5084 127.54 -179.52 121.35 1.5054
|
|
IC C13 C11 *C12 C14 1.5054 121.35 179.87 124.06 1.5060
|
|
IC C11 C12 C13 H133 1.3478 121.35 -120.87 110.76 1.1105
|
|
IC H133 C12 *C13 H131 1.1105 110.76 120.66 113.06 1.1122
|
|
IC H133 C12 *C13 H132 1.1105 110.76 -119.04 110.48 1.1113
|
|
IC C11 C12 C14 H142 1.3478 124.06 -117.72 110.53 1.1107
|
|
IC H142 C12 *C14 H143 1.1107 110.53 120.74 113.28 1.1121
|
|
IC H142 C12 *C14 H141 1.1107 110.53 -119.00 110.57 1.1098
|
|
|
|
RESI ABOH 0.00 ! C4H11N1O1, 2-hydroxyl-3-amino butane, yxu
|
|
GROUP
|
|
ATOM C1 CG331 -0.27
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
GROUP
|
|
ATOM C2 CG311 0.14
|
|
ATOM H2 HGA1 0.09
|
|
ATOM O2 OG311 -0.65
|
|
ATOM H2O HGP1 0.42
|
|
GROUP
|
|
ATOM C3 CG311 0.12
|
|
ATOM H3 HGA1 0.09
|
|
ATOM N4 NG321 -0.99
|
|
ATOM H41 HGPAM2 0.39
|
|
ATOM H42 HGPAM2 0.39
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
BOND H2O O2 O2 C2 H2 C2 H13 C1
|
|
BOND H52 C5 C2 C1 C2 C3 H53 C5
|
|
BOND C5 C3 C5 H51 C1 H11 C1 H12
|
|
BOND H42 N4 C3 N4 C3 H3 N4 H41
|
|
IC H13 C2 *C1 H11 1.1096 110.29 118.93 109.77 1.1117
|
|
IC H13 C2 *C1 H12 1.1096 110.29 -121.43 111.54 1.1085
|
|
IC H13 C1 C2 C3 1.1096 110.29 56.71 111.93 1.5429
|
|
IC C3 C1 *C2 O2 1.5429 111.93 -120.42 106.49 1.4207
|
|
IC O2 C1 *C2 H2 1.4207 106.49 -117.52 109.84 1.1135
|
|
IC C1 C2 O2 H2O 1.5370 106.49 160.08 101.87 0.9662
|
|
IC C1 C2 C3 N4 1.5370 111.93 -173.98 112.36 1.4866
|
|
IC N4 C2 *C3 C5 1.4866 112.36 -119.63 110.60 1.5340
|
|
IC C5 C2 *C3 H3 1.5340 110.60 -119.65 108.10 1.1175
|
|
IC C2 C3 N4 H42 1.5429 112.36 -64.88 112.18 1.0154
|
|
IC H42 C3 *N4 H41 1.0154 112.18 -118.11 112.00 1.0167
|
|
IC C2 C3 C5 H52 1.5429 110.60 57.35 110.74 1.1102
|
|
IC H52 C3 *C5 H53 1.1102 110.74 120.29 110.50 1.1116
|
|
IC H52 C3 *C5 H51 1.1102 110.74 -120.65 111.04 1.1095
|
|
|
|
RESI MOAC 0.00 ! C3H6O3, methoxyacetic acid, yxu
|
|
GROUP
|
|
ATOM C5 CG331 -0.10
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
ATOM O6 OG301 -0.34
|
|
ATOM C7 CG321 -0.01
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG2O2 0.72
|
|
ATOM O8 OG2D1 -0.55
|
|
ATOM O9 OG311 -0.60
|
|
ATOM H9 HGP1 0.43
|
|
BOND O8 C8 C5 H51 C5 H52
|
|
BOND C8 O9 C8 C7 H72 C7 O9 H9
|
|
BOND C7 O6 C7 H71 O6 C5 H53 C5
|
|
IMPR C8 C7 O8 O9
|
|
IC H51 O6 *C5 H52 1.1119 109.09 119.33 110.46 1.1117
|
|
IC H51 O6 *C5 H53 1.1119 109.09 -119.33 110.46 1.1117
|
|
IC H51 C5 O6 C7 1.1119 109.09 180.00 111.34 1.4286
|
|
IC C5 O6 C7 C8 1.4190 111.34 180.00 112.76 1.5355
|
|
IC C8 O6 *C7 H72 1.5355 112.76 120.18 109.47 1.1104
|
|
IC C8 O6 *C7 H71 1.5355 112.76 -120.18 109.47 1.1104
|
|
IC O6 C7 C8 O9 1.4286 112.76 180.00 112.76 1.3846
|
|
IC O9 C7 *C8 O8 1.3846 112.76 180.00 128.28 1.2185
|
|
IC C7 C8 O9 H9 1.5355 112.76 180.00 107.05 0.9566
|
|
|
|
RESI BZMA 1.00 ! C8H12N1, benzyl methyl ammonium, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 0.000
|
|
GROUP
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C7 CG324 0.20
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
ATOM N8 NG3P2 -0.52
|
|
ATOM H81 HGP2 0.38
|
|
ATOM H82 HGP2 0.38
|
|
ATOM C9 CG334 0.11
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
BOND H71 C7
|
|
BOND H93 C9 C7 C5 C7 H72 C7 N8
|
|
BOND H4 C4 C5 C4 C5 C6 C4 C3
|
|
BOND C3 H3 C3 C2 C1 C6 C1 C2
|
|
BOND C1 H1 C6 H6 C2 H2 H82 N8
|
|
BOND C9 H91 C9 N8 C9 H92 N8 H81
|
|
IC C2 C6 *C1 H1 1.4002 120.02 179.62 120.33 1.0823
|
|
IC C6 C1 C2 C3 1.4002 120.02 0.21 120.05 1.4003
|
|
IC C3 C1 *C2 H2 1.4003 120.05 179.49 119.99 1.0814
|
|
IC C1 C2 C3 C4 1.4002 120.05 -0.18 120.05 1.4004
|
|
IC C4 C2 *C3 H3 1.4004 120.05 179.54 119.67 1.0819
|
|
IC C2 C3 C4 C5 1.4003 120.05 -0.04 120.26 1.4072
|
|
IC C5 C3 *C4 H4 1.4072 120.26 179.40 118.97 1.0809
|
|
IC C5 C1 *C6 H6 1.4074 120.29 -179.34 118.93 1.0811
|
|
IC C6 C4 *C5 C7 1.4074 119.32 -179.05 120.35 1.5003
|
|
IC C4 C5 C7 N8 1.4072 120.35 89.49 109.59 1.5123
|
|
IC N8 C5 *C7 H71 1.5123 109.59 -117.68 110.96 1.1034
|
|
IC H71 C5 *C7 H72 1.1034 110.96 -124.53 111.01 1.1035
|
|
IC C5 C7 N8 C9 1.5003 109.59 -179.92 115.69 1.5040
|
|
IC C9 C7 *N8 H82 1.5040 115.69 -124.06 107.62 1.0123
|
|
IC H82 C7 *N8 H81 1.0123 107.62 -111.80 107.65 1.0119
|
|
IC C7 N8 C9 H93 1.5123 115.69 -60.04 107.38 1.1105
|
|
IC H93 N8 *C9 H91 1.1105 107.38 120.12 107.39 1.1106
|
|
IC H93 N8 *C9 H92 1.1105 107.38 -119.92 107.32 1.1119
|
|
|
|
RESI RBRB 0.00 ! C9H16O2, tetrahydrofuran-1-oxy-cyclopentane, yxu
|
|
GROUP
|
|
ATOM C1 CG3C52 -0.18
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG3C51 0.13
|
|
ATOM H2 HGA1 0.09
|
|
ATOM O2 OG301 -0.41
|
|
ATOM C6 CG3C51 0.29
|
|
ATOM H6 HGA1 0.09
|
|
ATOM C9 CG3C52 0.03
|
|
ATOM H91 HGA2 0.09
|
|
ATOM H92 HGA2 0.09
|
|
ATOM O9 OG3C51 -0.40
|
|
GROUP
|
|
ATOM C3 CG3C52 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG3C52 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG3C52 -0.18
|
|
ATOM H51 HGA2 0.09
|
|
ATOM H52 HGA2 0.09
|
|
GROUP
|
|
ATOM C7 CG3C52 -0.18
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG3C52 -0.18
|
|
ATOM H81 HGA2 0.09
|
|
ATOM H82 HGA2 0.09
|
|
BOND H52 C5 H51 C5 C7 H71 C7 H72
|
|
BOND H12 C1 H11 C1 C5 C1 C5 C4
|
|
BOND C1 C2 H92 C9 H42 C4 C4 H41
|
|
BOND C4 C3 C9 O9 C9 H91 C9 C8
|
|
BOND H81 C8 O9 C6 C2 H2 C2 C3
|
|
BOND C2 O2 H31 C3 C3 H32 C8 H82
|
|
BOND C8 C7 O2 C6 C6 C7 C6 H6
|
|
IC C5 C2 *C1 H12 1.5390 106.67 118.15 108.75 1.1013
|
|
IC H12 C2 *C1 H11 1.1013 108.75 116.89 113.51 1.0961
|
|
IC H12 C1 C2 O2 1.1013 108.75 -132.09 112.62 1.4296
|
|
IC O2 C1 *C2 C3 1.4296 112.62 -121.34 106.58 1.5399
|
|
IC C3 C1 *C2 H2 1.5399 106.58 -119.70 110.00 1.1020
|
|
IC C1 C2 O2 C6 1.5404 112.62 -49.60 117.29 1.4228
|
|
IC C2 O2 C6 O9 1.4296 117.29 95.88 112.36 1.4274
|
|
IC O9 O2 *C6 C7 1.4274 112.36 113.97 109.21 1.5301
|
|
IC O9 O2 *C6 H6 1.4274 112.36 -121.50 113.20 1.0993
|
|
IC O2 C6 O9 C9 1.4228 112.36 155.29 108.22 1.4237
|
|
IC C6 O9 C9 C8 1.4274 108.22 -44.15 101.96 1.5242
|
|
IC C8 O9 *C9 H92 1.5242 101.96 119.61 108.08 1.1008
|
|
IC H92 O9 *C9 H91 1.1008 108.08 118.66 109.31 1.0992
|
|
IC C1 C2 C3 C4 1.5404 106.58 -9.35 106.39 1.5411
|
|
IC C4 C2 *C3 H31 1.5411 106.39 120.50 111.16 1.0990
|
|
IC C4 C2 *C3 H32 1.5411 106.39 -121.94 111.59 1.0989
|
|
IC C5 C3 *C4 H42 1.5335 105.03 124.00 113.19 1.0978
|
|
IC C5 C3 *C4 H41 1.5335 105.03 -117.35 109.50 1.1034
|
|
IC C4 C1 *C5 H52 1.5335 104.31 123.25 112.87 1.0988
|
|
IC H52 C1 *C5 H51 1.0988 112.87 118.56 110.09 1.1023
|
|
IC C8 C6 *C7 H71 1.5420 104.97 120.54 111.46 1.0996
|
|
IC H71 C6 *C7 H72 1.0996 111.46 118.55 110.53 1.0988
|
|
IC C7 C9 *C8 H81 1.5420 103.62 123.30 113.14 1.0977
|
|
IC H81 C9 *C8 H82 1.0977 113.14 119.50 109.84 1.1023
|
|
|
|
RESI 5FOP 0.00 ! C5H4N2O2, 2-oxo-5-formylpyrimidine, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.21
|
|
ATOM C2 CG2R63 0.22
|
|
ATOM O2 OG2D4 -0.52
|
|
ATOM N3 NG2R62 -0.58
|
|
ATOM C4 CG2R62 0.42
|
|
ATOM H4 HGR62 0.10
|
|
ATOM C5 CG2R62 0.01
|
|
ATOM C6 CG2R62 0.17
|
|
ATOM H6 HGR62 0.12
|
|
ATOM C7 CG2O4 0.28
|
|
ATOM H7 HGR52 0.08
|
|
ATOM O7 OG2D1 -0.41
|
|
ATOM H1 HGP1 0.32
|
|
BOND N1 C2 N1 C6 N1 H1 C2 O2
|
|
BOND C2 N3 N3 C4 C4 H4 C4 C5
|
|
BOND C5 C6 C5 C7 C6 H6 C7 H7
|
|
BOND C7 O7
|
|
IMPR C2 N1 N3 O2 C7 C5 O7 H7
|
|
IC C2 C6 *N1 H1 1.3838 120.92 179.97 126.16 1.0069
|
|
IC C6 N1 C2 N3 1.3593 120.92 0.03 119.69 1.3592
|
|
IC N3 N1 *C2 O2 1.3592 119.69 179.96 116.85 1.2226
|
|
IC N1 C2 N3 C4 1.3838 119.69 -0.05 118.37 1.3878
|
|
IC C2 N3 C4 C5 1.3592 118.37 0.06 122.31 1.3690
|
|
IC C5 N3 *C4 H4 1.3690 122.31 179.95 117.97 1.0883
|
|
IC C5 N1 *C6 H6 1.3670 120.57 -179.95 118.09 1.0914
|
|
IC C6 C4 *C5 C7 1.3670 118.14 -179.94 121.43 1.4584
|
|
IC C4 C5 C7 O7 1.3690 121.43 -180.00 124.95 1.2121
|
|
IC O7 C5 *C7 H7 1.2121 124.95 179.93 116.66 1.1104
|
|
|
|
RESI PENM 0.00 ! C4H9N1, 3-methylamino-propene, yxu
|
|
GROUP
|
|
ATOM C5 CG331 -0.06
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
ATOM N6 NG311 -0.78
|
|
ATOM H6 HGPAM1 0.36
|
|
ATOM C7 CG321 0.03
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG2D1 -0.15
|
|
ATOM H8 HGA4 0.15
|
|
GROUP
|
|
ATOM C9 CG2D2 -0.42
|
|
ATOM H91 HGA5 0.21
|
|
ATOM H92 HGA5 0.21
|
|
BOND H72 C7 H71 C7 C7 C8
|
|
BOND C7 N6 H8 C8 H51 C5 C8 C9
|
|
BOND H53 C5 C9 H91 C9 H92 C5 N6
|
|
BOND C5 H52 N6 H6
|
|
IC H51 N6 *C5 H53 1.1131 110.85 119.23 110.78 1.1147
|
|
IC H51 N6 *C5 H52 1.1131 110.85 -120.49 111.46 1.1124
|
|
IC H51 C5 N6 C7 1.1131 110.85 -178.73 111.53 1.4729
|
|
IC C7 C5 *N6 H6 1.4729 111.53 -121.78 106.56 1.0231
|
|
IC C5 N6 C7 C8 1.4681 111.53 -178.74 108.33 1.5034
|
|
IC C8 N6 *C7 H72 1.5034 108.33 -120.52 109.91 1.1140
|
|
IC H72 N6 *C7 H71 1.1140 109.91 -118.13 109.70 1.1145
|
|
IC N6 C7 C8 C9 1.4729 108.33 152.49 126.78 1.3483
|
|
IC C9 C7 *C8 H8 1.3483 126.78 176.83 114.70 1.1034
|
|
IC C7 C8 C9 H91 1.5034 126.78 178.36 120.94 1.1012
|
|
IC H91 C8 *C9 H92 1.1012 120.94 -179.97 120.81 1.1010
|
|
|
|
RESI PESU 0.00 ! C7H8N2O1S1, 2-(propene-3-yl)thiouracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.56 ! O4
|
|
ATOM H1 HGP1 0.31 ! ||
|
|
ATOM C2 CG2R64 0.41 ! C4
|
|
ATOM S2 SG311 -0.14 ! / \
|
|
ATOM N3 NG2R62 -0.56 ! C5 N3
|
|
ATOM C4 CG2R63 0.53 ! || ||
|
|
ATOM O4 OG2D4 -0.53 ! C6 C2 C20 C22
|
|
ATOM C5 CG2R62 -0.14 ! \ / \ / \ //
|
|
ATOM H5 HGR62 0.10 ! N1 S2 C21
|
|
ATOM C6 CG2R62 0.24
|
|
ATOM H6 HGR62 0.14
|
|
ATOM C20 CG321 0.02
|
|
ATOM H201 HGA2 0.09
|
|
ATOM H202 HGA2 0.09
|
|
GROUP
|
|
ATOM C21 CG2D1 -0.15
|
|
ATOM H21 HGA4 0.15
|
|
GROUP
|
|
ATOM C22 CG2D2 -0.42
|
|
ATOM H221 HGA5 0.21
|
|
ATOM H222 HGA5 0.21
|
|
BOND N1 C2 N1 C6 C22 H222
|
|
BOND N1 H1 C2 S2 C2 N3 S2 C20
|
|
BOND N3 C4 C4 O4 C4 C5 C5 H5
|
|
BOND C5 C6 C6 H6 C20 H201 C20 H202
|
|
BOND C20 C21 C21 H21 C21 C22 C22 H221
|
|
IMPR C4 C5 N3 O4
|
|
IC C6 C2 *N1 H1 1.3576 119.80 -179.84 116.57 1.0069
|
|
IC C6 N1 C2 S2 1.3576 119.80 179.99 121.06 1.7437
|
|
IC S2 N1 *C2 N3 1.7437 121.06 179.95 119.83 1.3501
|
|
IC N1 C2 N3 C4 1.3951 119.83 0.07 121.50 1.3605
|
|
IC C2 N3 C4 O4 1.3501 121.50 179.95 120.71 1.2284
|
|
IC O4 N3 *C4 C5 1.2284 120.71 179.98 118.98 1.4321
|
|
IC C6 C4 *C5 H5 1.3631 118.49 179.92 120.42 1.0864
|
|
IC C5 N1 *C6 H6 1.3631 121.40 179.97 117.90 1.0936
|
|
IC N1 C2 S2 C20 1.3951 121.06 -179.18 102.40 1.8294
|
|
IC C2 S2 C20 C21 1.7437 102.40 -179.62 108.14 1.5067
|
|
IC C21 S2 *C20 H201 1.5067 108.14 120.23 110.49 1.1120
|
|
IC H201 S2 *C20 H202 1.1120 110.49 118.01 110.39 1.1134
|
|
IC S2 C20 C21 C22 1.8294 108.14 -118.32 126.75 1.3472
|
|
IC C22 C20 *C21 H21 1.3472 126.75 179.90 114.99 1.1030
|
|
IC C20 C21 C22 H222 1.5067 126.75 179.89 121.17 1.1015
|
|
IC H222 C21 *C22 H221 1.1015 121.17 -179.87 120.84 1.1014
|
|
|
|
RESI BZAM 1.00 ! C7H10N1, phenylammonium, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
GROUP
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C5 CG2R61 0.090
|
|
ATOM C7 CG324 0.080
|
|
ATOM H71 HGA2 0.090
|
|
ATOM H72 HGA2 0.090
|
|
ATOM N8 NG3P3 -0.340
|
|
ATOM H81 HGP2 0.330
|
|
ATOM H82 HGP2 0.330
|
|
ATOM H83 HGP2 0.330
|
|
BOND H72 C7 H4 C4 H71 C7
|
|
BOND H3 C3 C4 C3 C4 C5 C3 C2
|
|
BOND C7 C5 C7 N8 C5 C6 C2 H2
|
|
BOND C2 C1 C6 C1 C6 H6 C1 H1
|
|
BOND N8 H81 N8 H83 N8 H82
|
|
IC C2 C6 *C1 H1 1.3998 119.93 -179.56 120.32 1.0822
|
|
IC C6 C1 C2 C3 1.4002 119.93 -0.17 120.19 1.3993
|
|
IC C3 C1 *C2 H2 1.3993 120.19 -179.52 119.88 1.0831
|
|
IC C1 C2 C3 C4 1.3998 120.19 0.14 119.97 1.4008
|
|
IC C4 C2 *C3 H3 1.4008 119.97 -179.51 119.76 1.0824
|
|
IC C2 C3 C4 C5 1.3993 119.97 0.08 120.30 1.4079
|
|
IC C5 C3 *C4 H4 1.4079 120.30 -179.41 119.04 1.0812
|
|
IC C5 C1 *C6 H6 1.4075 120.36 179.35 119.03 1.0808
|
|
IC C6 C4 *C5 C7 1.4075 119.24 179.01 120.34 1.5083
|
|
IC C4 C5 C7 N8 1.4079 120.34 -89.53 110.11 1.5011
|
|
IC N8 C5 *C7 H72 1.5011 110.11 120.19 109.41 1.1025
|
|
IC H72 C5 *C7 H71 1.1025 109.41 119.68 109.41 1.1023
|
|
IC C5 C7 N8 H81 1.5083 110.11 -179.98 110.71 1.0415
|
|
IC H81 C7 *N8 H83 1.0415 110.71 120.45 109.94 1.0416
|
|
IC H81 C7 *N8 H82 1.0415 110.71 -120.43 109.90 1.0421
|
|
|
|
RESI CMBZ 0.00 ! C9H10O3, carboxyhydroxymethyl benzene, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.070
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 -0.090
|
|
ATOM C6 CG2R61 -0.070
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C7 CG311 0.14
|
|
ATOM H7 HGA1 0.09
|
|
ATOM O7 OG311 -0.65
|
|
ATOM H7O HGP1 0.42
|
|
GROUP
|
|
ATOM O8 OG2D1 -0.63
|
|
ATOM C8 CG2O2 0.86
|
|
ATOM O9 OG302 -0.49
|
|
ATOM C9 CG331 -0.01
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
BOND H93 C9 H91 C9 O8 C8
|
|
BOND C9 H92 C9 O9 H7O O7 C8 O9
|
|
BOND C8 C7 O7 C7 H4 C4 C7 C5
|
|
BOND C7 H7 C4 C5 C4 C3 C5 C6
|
|
BOND H3 C3 C3 C2 C6 H6 C6 C1
|
|
BOND C2 C1 C2 H2 C1 H1
|
|
IMPR C8 C7 O8 O9
|
|
IC C2 C6 *C1 H1 1.3996 120.03 -179.98 119.86 1.0801
|
|
IC C6 C1 C2 C3 1.4008 120.03 0.00 119.95 1.3996
|
|
IC C3 C1 *C2 H2 1.3996 119.95 -179.81 119.99 1.0805
|
|
IC C1 C2 C3 C4 1.3996 119.95 0.09 120.03 1.4003
|
|
IC C4 C2 *C3 H3 1.4003 120.03 -179.72 120.00 1.0802
|
|
IC C2 C3 C4 C5 1.3996 120.03 -0.13 120.82 1.4097
|
|
IC C5 C3 *C4 H4 1.4097 120.82 -179.18 119.27 1.0803
|
|
IC C5 C1 *C6 H6 1.4116 120.76 -179.84 119.37 1.0801
|
|
IC C6 C4 *C5 C7 1.4116 118.42 179.70 118.91 1.5252
|
|
IC C4 C5 C7 C8 1.4097 118.91 66.59 110.96 1.5800
|
|
IC C8 C5 *C7 O7 1.5800 110.96 127.46 114.42 1.4517
|
|
IC C8 C5 *C7 H7 1.5800 110.96 -115.41 107.94 1.1105
|
|
IC C5 C7 O7 H7O 1.5252 114.42 -164.01 107.02 0.9668
|
|
IC C5 C7 C8 O9 1.5252 110.96 162.00 110.04 1.3525
|
|
IC O9 C7 *C8 O8 1.3525 110.04 176.91 126.33 1.2188
|
|
IC C7 C8 O9 C9 1.5800 110.04 179.05 112.07 1.4386
|
|
IC C8 O9 C9 H93 1.3525 112.07 179.20 109.88 1.1121
|
|
IC H93 O9 *C9 H91 1.1121 109.88 119.57 110.92 1.1144
|
|
IC H93 O9 *C9 H92 1.1121 109.88 -119.56 110.89 1.1132
|
|
|
|
RESI HMBT 0.00 ! C5H10O1, 1-hydroxyl-2-methyl butene, yxu
|
|
GROUP
|
|
ATOM C10 CG331 -0.27
|
|
ATOM H101 HGA3 0.09
|
|
ATOM H102 HGA3 0.09
|
|
ATOM H103 HGA3 0.09
|
|
GROUP
|
|
ATOM C11 CG2D1 -0.15
|
|
ATOM H11 HGA4 0.15
|
|
ATOM C12 CG2D1 0.00
|
|
GROUP
|
|
ATOM C13 CG331 -0.27
|
|
ATOM H131 HGA3 0.09
|
|
ATOM H132 HGA3 0.09
|
|
ATOM H133 HGA3 0.09
|
|
GROUP
|
|
ATOM C14 CG321 0.05
|
|
ATOM H141 HGA2 0.09
|
|
ATOM H142 HGA2 0.09
|
|
ATOM O14 OG311 -0.65
|
|
ATOM HO14 HGP1 0.42
|
|
BOND H101 C10 C14 H141 O14 HO14
|
|
BOND H11 C11 H133 C13 C11 C10 C11 C12
|
|
BOND C10 H102 C10 H103 C13 H131 C13 C12
|
|
BOND C13 H132 C12 C14 C14 H142 C14 O14
|
|
IC H101 C11 *C10 H102 1.1113 110.80 118.77 110.49 1.1120
|
|
IC H101 C11 *C10 H103 1.1113 110.80 -121.07 114.01 1.1106
|
|
IC H101 C10 C11 C12 1.1113 110.80 115.60 128.83 1.3529
|
|
IC C12 C10 *C11 H11 1.3529 128.83 176.17 113.39 1.1016
|
|
IC C10 C11 C12 C14 1.5128 128.83 179.67 119.70 1.5137
|
|
IC C14 C11 *C12 C13 1.5137 119.70 179.55 123.28 1.5126
|
|
IC C11 C12 C13 H133 1.3529 123.28 -126.22 110.45 1.1117
|
|
IC H133 C12 *C13 H131 1.1117 110.45 120.25 114.23 1.1092
|
|
IC H133 C12 *C13 H132 1.1117 110.45 -119.00 110.58 1.1110
|
|
IC C11 C12 C14 O14 1.3529 119.70 -114.17 110.26 1.4262
|
|
IC O14 C12 *C14 H141 1.4262 110.26 119.86 112.56 1.1154
|
|
IC H141 C12 *C14 H142 1.1154 112.56 119.31 110.50 1.1126
|
|
IC C12 C14 O14 HO14 1.5137 110.26 -67.56 106.76 0.9614
|
|
|
|
RESI HPIZ 0.00 ! C11H13N1O1, 3-(2-hydroxylpropyl)indolizine, yxu
|
|
GROUP
|
|
ATOM C5 CG2R61 -0.14 ! H141 H15 H161
|
|
ATOM H5 HGR61 0.17 ! | | |
|
|
ATOM C6 CG2R61 -0.10 ! *---C14--C15--C16-H162
|
|
ATOM H6 HGR62 0.24 ! | | |
|
|
ATOM N1 NG2RC0 -0.29 ! H142 O15 H162
|
|
ATOM C7 CG2R51 0.12 ! \
|
|
ATOM C8 CG2R51 -0.23 ! H15O
|
|
ATOM H8 HGR51 0.21 ! *
|
|
ATOM C9 CG2R51 -0.29 ! | C6
|
|
ATOM H9 HGR51 0.23 ! | / \\
|
|
ATOM C2 CG2RC0 -0.07 ! //C7--N1 C5
|
|
ATOM C3 CG2R61 -0.22 ! C8 | |
|
|
ATOM H3 HGR61 0.24 ! \C9==C2 C4
|
|
ATOM C4 CG2R61 -0.15 ! \ //
|
|
ATOM H4 HGR61 0.20 ! C3
|
|
ATOM C14 CG321 -0.10
|
|
ATOM H141 HGA2 0.09
|
|
ATOM H142 HGA2 0.09
|
|
GROUP
|
|
ATOM C15 CG311 0.14
|
|
ATOM H15 HGA1 0.09
|
|
ATOM O15 OG311 -0.65
|
|
ATOM H15O HGP1 0.42
|
|
GROUP
|
|
ATOM C16 CG331 -0.27
|
|
ATOM H161 HGA3 0.09
|
|
ATOM H162 HGA3 0.09
|
|
ATOM H163 HGA3 0.09
|
|
BOND H142 C14 H15 C15 H163 C16
|
|
BOND H162 C16 H9 C9 H3 C3 C9 C2
|
|
BOND C9 C8 C3 C2 C3 C4 C2 N1
|
|
BOND H8 C8 C8 C7 C4 H4 C4 C5
|
|
BOND N1 C7 N1 C6 C7 C14 C6 C5
|
|
BOND C6 H6 C5 H5 C14 C15 C14 H141
|
|
BOND C16 C15 C16 H161 C15 O15 H15O O15
|
|
IC C4 C6 *C5 H5 1.4021 120.11 -179.96 119.87 1.0797
|
|
IC C4 C5 C6 N1 1.4021 120.11 -0.20 120.82 1.4015
|
|
IC N1 C5 *C6 H6 1.4015 120.82 -179.92 120.58 1.0799
|
|
IC C5 C6 N1 C7 1.4010 120.82 -179.72 133.55 1.3726
|
|
IC C7 C6 *N1 C2 1.3726 133.55 -179.89 118.43 1.4229
|
|
IC C6 N1 C7 C14 1.4015 133.55 -2.94 123.40 1.5100
|
|
IC C14 N1 *C7 C8 1.5100 123.40 -176.31 108.01 1.3742
|
|
IC N1 C7 C8 C9 1.3726 108.01 -0.82 110.64 1.3701
|
|
IC C9 C7 *C8 H8 1.3701 110.64 179.96 124.48 1.0779
|
|
IC C2 C8 *C9 H9 1.4211 106.62 179.38 127.08 1.0799
|
|
IC C9 N1 *C2 C3 1.4211 106.70 179.96 120.66 1.3878
|
|
IC C4 C2 *C3 H3 1.4028 120.36 179.89 118.89 1.0786
|
|
IC C3 C5 *C4 H4 1.4028 119.62 -179.92 120.13 1.0803
|
|
IC N1 C7 C14 C15 1.3726 123.40 167.25 117.07 1.5453
|
|
IC C15 C7 *C14 H142 1.5453 117.07 -121.35 108.07 1.1116
|
|
IC H142 C7 *C14 H141 1.1116 108.07 -115.58 107.69 1.1109
|
|
IC C7 C14 C15 O15 1.5100 117.07 173.33 108.25 1.4165
|
|
IC O15 C14 *C15 C16 1.4165 108.25 118.44 113.41 1.5323
|
|
IC C16 C14 *C15 H15 1.5323 113.41 123.60 109.53 1.1147
|
|
IC C14 C15 O15 H15O 1.5453 108.25 -176.54 106.16 0.9602
|
|
IC C14 C15 C16 H163 1.5453 113.41 -179.65 111.05 1.1102
|
|
IC H163 C15 *C16 H162 1.1102 111.05 120.23 110.10 1.1118
|
|
IC H163 C15 *C16 H161 1.1102 111.05 -120.44 110.64 1.1100
|
|
|
|
RESI PEPR 0.00 ! C10H16O2, 1-(3-cyclopentenoxy) tetrahydropyran, yxu
|
|
GROUP
|
|
ATOM C1 CG3C52 -0.18
|
|
ATOM H11 HGA2 0.09
|
|
ATOM H12 HGA2 0.09
|
|
GROUP
|
|
ATOM C2 CG3C51 0.13
|
|
ATOM H2 HGA1 0.09
|
|
ATOM O2 OG301 -0.41
|
|
ATOM C6 CG311 0.29
|
|
ATOM H6 HGA1 0.09
|
|
ATOM O6 OG3C61 -0.40
|
|
ATOM C7 CG321 0.03
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C3 CG3C52 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG2R51 -0.25
|
|
ATOM H4 HGR51 0.25
|
|
GROUP
|
|
ATOM C5 CG2R51 -0.25
|
|
ATOM H5 HGR51 0.25
|
|
GROUP
|
|
ATOM C8 CG321 -0.18
|
|
ATOM H81 HGA2 0.09
|
|
ATOM H82 HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG321 -0.18
|
|
ATOM H91 HGA2 0.09
|
|
ATOM H92 HGA2 0.09
|
|
GROUP
|
|
ATOM C10 CG321 -0.18
|
|
ATOM H101 HGA2 0.09
|
|
ATOM H102 HGA2 0.09
|
|
BOND H81 C8
|
|
BOND H91 C9 H82 C8 C8 C9 C8 C7
|
|
BOND C9 H92 C9 C10 H101 C10 H72 C7
|
|
BOND C10 H102 C10 C6 C7 O6 C7 H71
|
|
BOND O6 C6 C6 H6 C6 O2 O2 C2
|
|
BOND H31 C3 H32 C3 C3 C2 C3 C4
|
|
BOND C2 H2 C2 C1 H12 C1 C1 H11
|
|
BOND C1 C5 C4 H4 C4 C5 C5 H5
|
|
IC C5 C2 *C1 H12 1.5176 104.10 120.25 110.79 1.1023
|
|
IC H12 C2 *C1 H11 1.1023 110.79 117.67 111.13 1.1008
|
|
IC H12 C1 C2 O2 1.1023 110.79 -20.97 108.13 1.4281
|
|
IC O2 C1 *C2 C3 1.4281 108.13 115.58 104.68 1.5189
|
|
IC O2 C1 *C2 H2 1.4281 108.13 -124.69 110.74 1.1047
|
|
IC C1 C2 O2 C6 1.5185 108.13 -128.28 112.38 1.4200
|
|
IC C2 O2 C6 O6 1.4281 112.38 167.71 110.17 1.4190
|
|
IC O6 O2 *C6 C10 1.4190 110.17 120.47 109.61 1.5468
|
|
IC C10 O2 *C6 H6 1.5468 109.61 121.28 109.42 1.1130
|
|
IC O2 C6 O6 C7 1.4200 110.17 -170.41 112.65 1.4243
|
|
IC C6 O6 C7 C8 1.4190 112.65 -35.60 113.36 1.5406
|
|
IC C8 O6 *C7 H72 1.5406 113.36 -119.53 106.76 1.1133
|
|
IC C8 O6 *C7 H71 1.5406 113.36 124.05 110.14 1.1119
|
|
IC C1 C2 C3 C4 1.5185 104.68 25.62 104.13 1.5168
|
|
IC C4 C2 *C3 H31 1.5168 104.13 -120.31 110.73 1.1028
|
|
IC H31 C2 *C3 H32 1.1028 110.73 -117.60 111.09 1.1008
|
|
IC C5 C3 *C4 H4 1.3696 109.95 -173.06 123.72 1.0830
|
|
IC C4 C1 *C5 H5 1.3696 109.94 172.99 123.63 1.0833
|
|
IC O6 C7 C8 C9 1.4243 113.36 -28.05 111.02 1.5304
|
|
IC C9 C7 *C8 H81 1.5304 111.02 118.93 108.81 1.1132
|
|
IC H81 C7 *C8 H82 1.1132 108.81 117.79 109.89 1.1106
|
|
IC C10 C8 *C9 H91 1.5367 109.39 123.42 111.88 1.1110
|
|
IC H91 C8 *C9 H92 1.1110 111.88 118.67 107.71 1.1155
|
|
IC C9 C6 *C10 H101 1.5367 112.62 120.50 108.90 1.1119
|
|
IC C9 C6 *C10 H102 1.5367 112.62 -122.12 108.59 1.1100
|
|
|
|
RESI PNPA 1.00 ! C10H15N2, 1-(3-pyrrolyl)-N-(3-cyclopentenyl) methylammonium, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.38 ! H13 O13-H13O
|
|
ATOM H9 HGP1 0.39 ! \ /
|
|
ATOM C8 CG2R51 -0.04 ! H111 H12 C13(R) H14
|
|
ATOM H8 HGR52 0.16 ! | \ / \ /
|
|
ATOM C7 CG2R51 -0.11 ! /C10--N11--C12(S) C14(S)
|
|
ATOM C5 CG2R51 -0.25 ! / |(+) \ / \
|
|
ATOM H5 HGR51 0.13 ! / H112 C16==C15 O14-H14O
|
|
ATOM C4 CG2R51 -0.04 ! / / \
|
|
ATOM H4 HGR52 0.14 ! / H16 H15
|
|
GROUP ! C5--C7\\
|
|
ATOM C10 CG324 0.14 ! || C8-H8
|
|
ATOM H101 HGA2 0.09 ! C4--N9/
|
|
ATOM H102 HGA2 0.09
|
|
ATOM N11 NG3P2 -0.31
|
|
ATOM H111 HGP2 0.28
|
|
ATOM H112 HGP2 0.28
|
|
ATOM C12 CG3C53 0.34
|
|
ATOM H12 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3C52 -0.18
|
|
ATOM H131 HGA2 0.09
|
|
ATOM H132 HGA2 0.09
|
|
GROUP
|
|
ATOM C14 CG3C52 -0.18
|
|
ATOM H141 HGA2 0.09
|
|
ATOM H142 HGA2 0.09
|
|
GROUP
|
|
ATOM C15 CG2R51 -0.27
|
|
ATOM H15 HGR51 0.29
|
|
ATOM C16 CG2R51 -0.21
|
|
ATOM H16 HGR51 0.19
|
|
BOND H12 C12 H132 C13 C8 H8 C15 H15
|
|
BOND H112 N11 H111 N11 C12 N11 C12 C13
|
|
BOND C12 C16 N11 C10 C13 H131 C13 C14
|
|
BOND H141 C14 H5 C5 H4 C4 C5 C4
|
|
BOND C5 C7 C4 N9 C14 H142 C14 C15
|
|
BOND C7 C10 C7 C8 C16 H16 C16 C15
|
|
BOND N9 C8 N9 H9 C10 H101 C10 H102
|
|
IC C4 C8 *N9 H9 1.3753 109.31 -177.45 125.98 1.0144
|
|
IC C4 N9 C8 C7 1.3753 109.31 -0.20 106.72 1.3650
|
|
IC C7 N9 *C8 H8 1.3650 106.72 178.39 123.33 1.0846
|
|
IC C8 N9 C4 C5 1.3773 109.31 0.03 106.28 1.3583
|
|
IC C5 N9 *C4 H4 1.3583 106.28 -178.95 124.13 1.0850
|
|
IC C7 C4 *C5 H5 1.3656 109.52 -178.56 124.37 1.0814
|
|
IC C5 C8 *C7 C10 1.3656 108.16 179.51 126.54 1.4867
|
|
IC C8 C7 C10 N11 1.3650 126.54 99.39 109.28 1.5091
|
|
IC N11 C7 *C10 H101 1.5091 109.28 117.55 111.26 1.1022
|
|
IC N11 C7 *C10 H102 1.5091 109.28 -117.37 112.03 1.1039
|
|
IC C7 C10 N11 C12 1.4867 109.28 -178.89 119.17 1.4910
|
|
IC C12 C10 *N11 H112 1.4910 119.17 -121.34 108.29 1.0074
|
|
IC H112 C10 *N11 H111 1.0074 108.29 -114.27 108.86 1.0054
|
|
IC C10 N11 C12 C13 1.5091 119.17 176.64 107.82 1.5242
|
|
IC C13 N11 *C12 C16 1.5242 107.82 112.43 109.79 1.5039
|
|
IC C13 N11 *C12 H12 1.5242 107.82 -124.92 107.60 1.0845
|
|
IC N11 C12 C13 C14 1.4910 107.82 142.13 104.87 1.5205
|
|
IC C14 C12 *C13 H132 1.5205 104.87 -118.38 112.74 1.1059
|
|
IC H132 C12 *C13 H131 1.1059 112.74 -119.65 111.90 1.1010
|
|
IC C12 C13 C14 C15 1.5242 104.87 -27.34 103.24 1.5136
|
|
IC C15 C13 *C14 H141 1.5136 103.24 -122.43 111.94 1.1043
|
|
IC H141 C13 *C14 H142 1.1043 111.94 -117.80 111.18 1.1051
|
|
IC C16 C14 *C15 H15 1.3725 109.91 172.54 123.37 1.0889
|
|
IC C15 C12 *C16 H16 1.3725 110.40 -178.03 124.85 1.0818
|
|
|
|
RESI PRNC 0.00 ! C7H12N4, 2-propylamino-4-imino-pyrimidine, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.65
|
|
ATOM H1 HGP1 0.31
|
|
ATOM C2 CG2R64 0.83
|
|
ATOM N2 NG311 -0.58
|
|
ATOM H2 HGPAM1 0.38
|
|
ATOM N3 NG2R62 -0.72
|
|
ATOM C4 CG2R64 0.60
|
|
ATOM N4 NG2D1 -0.94
|
|
ATOM H4 HGP1 0.32
|
|
ATOM C5 CG2R61 -0.23
|
|
ATOM H5 HGR61 0.17
|
|
ATOM C6 CG2R61 0.08
|
|
ATOM H6 HGR62 0.17
|
|
ATOM C7 CG321 0.08
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG321 -0.18
|
|
ATOM H81 HGA2 0.09
|
|
ATOM H82 HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG331 -0.27
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
BOND N1 C2 N1 C6 C9 H93
|
|
BOND N1 H1 C2 N2 C2 N3 N2 H2
|
|
BOND N2 C7 N3 C4 C4 N4 C4 C5
|
|
BOND N4 H4 C5 H5 C5 C6 C6 H6
|
|
BOND C7 H71 C7 H72 C7 C8 C8 H81
|
|
BOND C8 H82 C8 C9 C9 H91 C9 H92
|
|
IMPR C2 N1 N3 N2 C4 C5 N4 N3
|
|
IC C6 C2 *N1 H1 1.3943 120.22 175.07 115.08 1.0019
|
|
IC C6 N1 C2 N2 1.3943 120.22 179.74 116.21 1.3506
|
|
IC N2 N1 *C2 N3 1.3506 116.21 -179.29 122.00 1.3305
|
|
IC N1 C2 N2 C7 1.3898 116.21 -167.15 122.26 1.4872
|
|
IC C7 C2 *N2 H2 1.4872 122.26 145.73 111.63 1.0073
|
|
IC N1 C2 N3 C4 1.3898 122.00 0.45 119.82 1.3809
|
|
IC C2 N3 C4 N4 1.3305 119.82 178.98 121.52 1.3283
|
|
IC N4 N3 *C4 C5 1.3283 121.52 -179.86 120.27 1.4279
|
|
IC N3 C4 N4 H4 1.3809 121.52 179.95 110.16 0.9934
|
|
IC C6 C4 *C5 H5 1.3919 118.94 -179.91 119.32 1.0734
|
|
IC C5 N1 *C6 H6 1.3919 118.75 179.97 119.31 1.0844
|
|
IC C2 N2 C7 C8 1.3506 122.26 74.16 110.89 1.5372
|
|
IC C8 N2 *C7 H71 1.5372 110.89 -121.70 110.79 1.1146
|
|
IC H71 N2 *C7 H72 1.1146 110.79 -117.75 109.43 1.1136
|
|
IC N2 C7 C8 C9 1.4872 110.89 177.21 113.80 1.5358
|
|
IC C9 C7 *C8 H81 1.5358 113.80 120.88 108.98 1.1160
|
|
IC H81 C7 *C8 H82 1.1160 108.98 117.24 109.42 1.1125
|
|
IC C7 C8 C9 H93 1.5372 113.80 179.47 110.48 1.1112
|
|
IC H93 C8 *C9 H91 1.1112 110.48 120.30 110.87 1.1100
|
|
IC H93 C8 *C9 H92 1.1112 110.48 -119.40 110.30 1.1127
|
|
|
|
RESI CONA 0.00 ! C6H11N1O1, 3-methylamino-1,2-epoxycyclopentene, yxu
|
|
GROUP
|
|
ATOM C1 CG331 -0.06
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM N2 NG311 -0.78
|
|
ATOM H2 HGPAM1 0.36
|
|
ATOM C3 CG3C51 0.12
|
|
ATOM H3 HGA1 0.09
|
|
ATOM C4 CG3RC1 -0.08
|
|
ATOM H4 HGA1 0.09
|
|
ATOM O4 OG3C31 -0.25
|
|
ATOM C5 CG3RC1 0.15
|
|
ATOM H5 HGA1 0.09
|
|
ATOM C6 CG3C52 -0.18
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
ATOM C7 CG3C52 -0.18
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
BOND H11 C1 H12 C1 C6 H62 C6 H61
|
|
BOND C1 H13 C1 N2 H2 N2 N2 C3
|
|
BOND H4 C4 C3 H3 C3 C4 C3 C7
|
|
BOND C4 O4 C4 C5 H71 C7 C7 H72
|
|
BOND C7 C6 O4 C5 C5 H5 C5 C6
|
|
IC H11 N2 *C1 H12 1.0701 109.47 119.97 109.49 1.0697
|
|
IC H11 N2 *C1 H13 1.0701 109.47 -120.01 109.49 1.0699
|
|
IC H11 C1 N2 C3 1.0701 109.47 166.33 118.80 1.4787
|
|
IC C3 C1 *N2 H2 1.4787 118.80 130.58 110.71 1.0200
|
|
IC C1 N2 C3 C4 1.4879 118.80 112.13 111.79 1.5209
|
|
IC C4 N2 *C3 C7 1.5209 111.79 108.50 111.48 1.5500
|
|
IC C4 N2 *C3 H3 1.5209 111.79 -125.67 114.15 1.1032
|
|
IC N2 C3 C4 C5 1.4787 111.79 146.53 110.46 1.4939
|
|
IC C5 C3 *C4 O4 1.4939 110.46 63.69 112.36 1.4358
|
|
IC O4 C3 *C4 H4 1.4358 112.36 144.27 122.75 1.0987
|
|
IC O4 C4 *C5 C6 1.4406 58.55 -112.90 107.49 1.5393
|
|
IC O4 C4 *C5 H5 1.4406 58.55 104.94 118.61 1.0993
|
|
IC C7 C5 *C6 H62 1.5564 100.59 117.70 111.14 1.0700
|
|
IC C7 C5 *C6 H61 1.5564 100.59 -117.73 111.13 1.0704
|
|
IC C6 C3 *C7 H71 1.5564 107.04 119.41 109.95 1.0698
|
|
IC H71 C3 *C7 H72 1.0698 109.95 121.18 109.94 1.0700
|
|
|
|
RESI BZHA -1.00 ! C8H7O3, 2-phenyl-2-hydroxylacetate, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.090
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 -0.050
|
|
ATOM C6 CG2R61 -0.090
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C7 CG311 0.14
|
|
ATOM H7 HGA1 0.09
|
|
ATOM O7 OG311 -0.65
|
|
ATOM HO7 HGP1 0.42
|
|
ATOM C8 CG2O3 0.52
|
|
ATOM O81 OG2D2 -0.76
|
|
ATOM O82 OG2D2 -0.76
|
|
BOND O81 C8 H4 C4
|
|
BOND H7 C7 C8 C7 C8 O82 C7 C5
|
|
BOND C7 O7 C4 C3 C4 C5 H3 C3
|
|
BOND C3 C2 C5 C6 O7 HO7 C6 H6
|
|
BOND C6 C1 C2 H2 C2 C1 C1 H1
|
|
IMPR C8 O82 O81 C7
|
|
IC C2 C6 *C1 H1 1.4002 119.99 179.09 119.70 1.0798
|
|
IC C6 C1 C2 C3 1.3992 119.99 0.39 119.90 1.4003
|
|
IC C3 C1 *C2 H2 1.4003 119.90 178.96 120.05 1.0796
|
|
IC C1 C2 C3 C4 1.4002 119.90 -0.45 120.01 1.4004
|
|
IC C4 C2 *C3 H3 1.4004 120.01 179.21 120.20 1.0796
|
|
IC C2 C3 C4 C5 1.4003 120.01 -0.11 120.83 1.4114
|
|
IC C5 C3 *C4 H4 1.4114 120.83 178.18 119.84 1.0799
|
|
IC C5 C1 *C6 H6 1.4093 120.96 -178.57 120.20 1.0821
|
|
IC C6 C4 *C5 C7 1.4093 118.30 -179.43 122.89 1.5312
|
|
IC C4 C5 C7 C8 1.4114 122.89 -111.39 108.67 1.5691
|
|
IC C8 C5 *C7 O7 1.5691 108.67 128.89 113.79 1.4499
|
|
IC C8 C5 *C7 H7 1.5691 108.67 -114.27 108.40 1.1107
|
|
IC C5 C7 O7 HO7 1.5312 113.79 62.72 105.01 0.9557
|
|
IC C5 C7 C8 O81 1.5312 108.67 -90.70 113.96 1.2670
|
|
IC O81 C7 *C8 O82 1.2670 113.96 178.99 119.43 1.2594
|
|
|
|
RESI MOAT -1.00 ! C3H5O3, methoxy acetate, yxu
|
|
GROUP
|
|
ATOM C5 CG331 -0.07
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
ATOM O7 OG301 -0.42
|
|
ATOM C7 CG321 0.04
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG2O3 0.52
|
|
ATOM O81 OG2D2 -0.76
|
|
ATOM O82 OG2D2 -0.76
|
|
BOND O82 C8 O81 C8
|
|
BOND C8 C7 H72 C7 C7 O7 C7 H71
|
|
BOND O7 C5 H53 C5 C5 H51 C5 H52
|
|
IMPR C8 O82 O81 C7
|
|
IC H53 O7 *C5 H51 1.1105 109.07 119.50 110.05 1.1106
|
|
IC H53 O7 *C5 H52 1.1105 109.07 -119.55 110.05 1.1111
|
|
IC H53 C5 O7 C7 1.1105 109.07 180.00 111.17 1.4398
|
|
IC C5 O7 C7 C8 1.4171 111.17 180.00 117.85 1.5429
|
|
IC C8 O7 *C7 H72 1.5429 117.85 120.78 109.05 1.1095
|
|
IC C8 O7 *C7 H71 1.5429 117.85 -120.78 109.05 1.1095
|
|
IC O7 C7 C8 O82 1.4398 117.85 180.00 113.27 1.2643
|
|
IC O82 C7 *C8 O81 1.2643 113.27 180.00 119.51 1.2562
|
|
|
|
RESI MOAE 0.00 ! C4H8O3, methoxyacetate methyl, yxu
|
|
GROUP
|
|
ATOM C5 CG331 -0.07
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
ATOM O7 OG301 -0.42
|
|
ATOM C7 CG321 0.04
|
|
ATOM H81 HGA2 0.09
|
|
ATOM H82 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG2O2 0.86
|
|
ATOM O8 OG2D1 -0.63
|
|
ATOM O9 OG302 -0.49
|
|
ATOM C10 CG331 -0.01
|
|
ATOM H101 HGA3 0.09
|
|
ATOM H102 HGA3 0.09
|
|
ATOM H103 HGA3 0.09
|
|
BOND H53 C5 C10 H101
|
|
BOND H51 C5 C5 H52 C5 O7 H81 C7
|
|
BOND O7 C7 C7 H82 C7 C8 C8 O8
|
|
BOND C8 O9 O9 C10 H103 C10 C10 H102
|
|
IMPR C8 C7 O8 O9
|
|
IC H53 O7 *C5 H51 1.1122 109.08 119.24 110.54 1.1123
|
|
IC H53 O7 *C5 H52 1.1122 109.08 -119.30 110.60 1.1118
|
|
IC H53 C5 O7 C7 1.1122 109.08 179.99 111.55 1.4339
|
|
IC C5 O7 C7 C8 1.4204 111.55 -179.97 114.32 1.5422
|
|
IC C8 O7 *C7 H81 1.5422 114.32 -120.32 109.38 1.1093
|
|
IC H81 O7 *C7 H82 1.1093 109.38 -119.41 109.40 1.1100
|
|
IC O7 C7 C8 O9 1.4339 114.32 180.00 108.28 1.3435
|
|
IC O9 C7 *C8 O8 1.3435 108.28 179.94 127.41 1.2182
|
|
IC C7 C8 O9 C10 1.5422 108.28 179.98 112.08 1.4395
|
|
IC C8 O9 C10 H101 1.3435 112.08 -179.98 109.89 1.1119
|
|
IC H101 O9 *C10 H103 1.1119 109.89 119.55 110.84 1.1144
|
|
IC H101 O9 *C10 H102 1.1119 109.89 -119.65 110.85 1.1133
|
|
|
|
RESI MPYU 0.00 ! C7H9N3O1, N1-(3-pyridinyl)-N2-methylurea, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115 ! O7
|
|
ATOM H1 HGR61 0.115 ! ||
|
|
GROUP ! H6 C7 C9
|
|
ATOM C2 CG2R61 0.180 ! \ / \ /
|
|
ATOM H2 HGR62 0.120 ! N6 N8
|
|
ATOM N3 NG2R60 -0.600 ! | |
|
|
ATOM C4 CG2R61 0.180 ! | H8
|
|
ATOM H4 HGR62 0.120 ! C6
|
|
GROUP ! // \
|
|
ATOM C5 CG2R61 -0.115 ! C1 C5
|
|
ATOM H5 HGR61 0.115 ! | ||
|
|
GROUP ! C2 C4
|
|
ATOM C6 CG2R61 0.09 ! \\ /
|
|
ATOM N6 NG2S1 -0.47 ! N3
|
|
ATOM H6 HGP1 0.30
|
|
ATOM C7 CG2O6 0.60
|
|
ATOM O7 OG2D1 -0.50
|
|
ATOM N8 NG2S1 -0.48
|
|
ATOM H8 HGP1 0.29
|
|
ATOM C9 CG331 -0.10
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
BOND H1 C1 H2 C2 C9 H93 C9 H91
|
|
BOND C9 N8 C1 C2 C1 C6 C2 N3
|
|
BOND H8 N8 O7 C7 N8 C7 C7 N6
|
|
BOND N6 C6 N6 H6 C6 C5 N3 C4
|
|
BOND C4 C5 C4 H4 C5 H5 H92 C9
|
|
IMPR C7 N8 N6 O7
|
|
IC C2 C6 *C1 H1 1.4023 118.55 -179.74 121.75 1.0762
|
|
IC C6 C1 C2 N3 1.4025 118.55 -0.72 121.71 1.3317
|
|
IC N3 C1 *C2 H2 1.3317 121.71 -179.48 120.34 1.0825
|
|
IC C1 C2 N3 C4 1.4023 121.71 0.46 120.73 1.3297
|
|
IC C2 N3 C4 C5 1.3317 120.73 -0.53 121.70 1.4016
|
|
IC C5 N3 *C4 H4 1.4016 121.70 -179.48 117.76 1.0840
|
|
IC C6 C4 *C5 H5 1.4041 118.60 179.33 120.42 1.0768
|
|
IC C5 C1 *C6 N6 1.4041 118.70 177.57 124.39 1.4188
|
|
IC C1 C6 N6 C7 1.4025 124.39 19.45 127.21 1.3650
|
|
IC C7 C6 *N6 H6 1.3650 127.21 175.93 115.18 0.9875
|
|
IC C6 N6 C7 N8 1.4188 127.21 -174.52 110.87 1.3629
|
|
IC N8 N6 *C7 O7 1.3629 110.87 -179.22 126.53 1.2233
|
|
IC N6 C7 N8 C9 1.3650 110.87 179.64 121.37 1.4444
|
|
IC C9 C7 *N8 H8 1.4444 121.37 -175.07 119.68 0.9905
|
|
IC C7 N8 C9 H93 1.3629 121.37 -176.13 110.73 1.1121
|
|
IC H93 N8 *C9 H91 1.1121 110.73 120.15 110.63 1.1142
|
|
IC H93 N8 *C9 H92 1.1121 110.73 -120.20 110.56 1.1135
|
|
|
|
RESI HPAT -1.00 ! C3H5O3, 2-hydroxyl propanoate, yxu
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
GROUP
|
|
ATOM C7 CG311 0.14
|
|
ATOM H7 HGA1 0.09
|
|
ATOM O7 OG311 -0.65
|
|
ATOM HO7 HGP1 0.42
|
|
GROUP
|
|
ATOM C8 CG2O3 0.52
|
|
ATOM O81 OG2D2 -0.76
|
|
ATOM O82 OG2D2 -0.76
|
|
BOND C5 H51 C5 H52 C5 H53 C5 C7
|
|
BOND C7 H7 C7 O7 C7 C8 O7 HO7
|
|
BOND C8 O81 C8 O82
|
|
IMPR C8 O82 O81 C7
|
|
IC H51 C7 *C5 H52 1.1102 109.86 120.20 110.26 1.1080
|
|
IC H51 C7 *C5 H53 1.1102 109.86 -119.28 109.72 1.1112
|
|
IC H51 C5 C7 C8 1.1102 109.86 61.06 112.05 1.5662
|
|
IC C8 C5 *C7 O7 1.5662 112.05 -122.36 107.78 1.4330
|
|
IC O7 C5 *C7 H7 1.4330 107.78 -118.73 109.78 1.1094
|
|
IC C5 C7 O7 HO7 1.5433 107.78 122.45 97.38 0.9774
|
|
IC C5 C7 C8 O81 1.5433 112.05 -118.64 116.50 1.2646
|
|
IC O81 C7 *C8 O82 1.2646 116.50 -179.38 115.92 1.2591
|
|
|
|
RESI BZAC -1.00 ! C8H7O2, phenylacetate, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
GROUP
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C5 CG2R61 0.04
|
|
ATOM C7 CG321 -0.32
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
ATOM C8 CG2O3 0.62
|
|
ATOM O81 OG2D2 -0.76
|
|
ATOM O82 OG2D2 -0.76
|
|
BOND O81 C8 H4 C4 C8 O82 C8 C7
|
|
BOND H72 C7 C7 C5 C7 H71 C4 C3
|
|
BOND C4 C5 H3 C3 C3 C2 C5 C6
|
|
BOND C2 H2 C2 C1 C6 H6 C6 C1
|
|
BOND C1 H1
|
|
IMPR C8 O81 O82 C7
|
|
IC C2 C6 *C1 H1 1.4018 119.87 179.42 119.75 1.0793
|
|
IC C6 C1 C2 C3 1.4018 119.87 0.34 120.01 1.4017
|
|
IC C3 C1 *C2 H2 1.4017 120.01 179.34 119.97 1.0790
|
|
IC C1 C2 C3 C4 1.4018 120.01 -0.25 119.89 1.4025
|
|
IC C4 C2 *C3 H3 1.4025 119.89 179.64 120.27 1.0796
|
|
IC C2 C3 C4 C5 1.4017 119.89 0.17 120.47 1.4050
|
|
IC C5 C3 *C4 H4 1.4050 120.47 179.09 120.56 1.0791
|
|
IC C5 C1 *C6 H6 1.4039 120.55 -177.99 120.80 1.0799
|
|
IC C6 C4 *C5 C7 1.4039 119.19 -177.99 120.22 1.5091
|
|
IC C4 C5 C7 C8 1.4050 120.22 -107.51 112.60 1.5205
|
|
IC C8 C5 *C7 H72 1.5205 112.60 121.67 109.73 1.1092
|
|
IC C8 C5 *C7 H71 1.5205 112.60 -119.44 108.56 1.1095
|
|
IC C5 C7 C8 O81 1.5091 112.60 117.80 115.22 1.2586
|
|
IC O81 C7 *C8 O82 1.2586 115.22 178.63 116.64 1.2574
|
|
|
|
RESI 3PRU 0.00 ! C7H10N2O2, N3-propyluracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.57
|
|
ATOM H1 HGP1 0.32
|
|
ATOM C2 CG2R63 0.60
|
|
ATOM O2 OG2D4 -0.46
|
|
ATOM N3 NG2R61 -0.36
|
|
ATOM C4 CG2R63 0.58
|
|
ATOM O4 OG2D4 -0.51
|
|
ATOM C5 CG2R62 -0.17
|
|
ATOM H5 HGR62 0.07
|
|
ATOM C6 CG2R62 0.21
|
|
ATOM H6 HGR62 0.15
|
|
ATOM C7 CG321 -0.04
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG321 -0.18
|
|
ATOM H81 HGA2 0.09
|
|
ATOM H82 HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG331 -0.27
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
BOND H72 C7 H71 C7 C7 N3 C7 C8
|
|
BOND H91 C9 N3 C4 N3 C2 O4 C4
|
|
BOND C4 C5 C2 O2 C2 N1 C5 H5
|
|
BOND C5 C6 N1 C6 N1 H1 C6 H6
|
|
BOND C9 H93 C9 C8 C9 H92 C8 H82
|
|
BOND C8 H81
|
|
IMPR C2 N3 N1 O2 C4 C5 N3 O4
|
|
IC C6 C2 *N1 H1 1.3571 121.91 179.19 113.27 1.0057
|
|
IC C6 N1 C2 N3 1.3571 121.91 0.86 117.23 1.3906
|
|
IC N3 N1 *C2 O2 1.3906 117.23 180.00 119.75 1.2270
|
|
IC N1 C2 N3 C7 1.3768 117.23 -178.57 118.30 1.4742
|
|
IC C7 C2 *N3 C4 1.4742 118.30 176.44 122.88 1.4043
|
|
IC C2 N3 C4 O4 1.3906 122.88 -177.81 120.14 1.2308
|
|
IC O4 N3 *C4 C5 1.2308 120.14 -179.83 116.74 1.4318
|
|
IC C6 C4 *C5 H5 1.3639 119.29 -179.16 120.37 1.0881
|
|
IC C5 N1 *C6 H6 1.3639 121.91 179.67 117.67 1.0950
|
|
IC C2 N3 C7 C8 1.3906 118.30 88.50 112.29 1.5354
|
|
IC C8 N3 *C7 H72 1.5354 112.29 122.09 108.92 1.1147
|
|
IC H72 N3 *C7 H71 1.1147 108.92 115.97 108.85 1.1149
|
|
IC N3 C7 C8 C9 1.4742 112.29 -179.77 113.56 1.5326
|
|
IC C9 C7 *C8 H82 1.5326 113.56 121.59 108.89 1.1147
|
|
IC C9 C7 *C8 H81 1.5326 113.56 -121.44 108.78 1.1150
|
|
IC C7 C8 C9 H91 1.5354 113.56 -179.90 110.54 1.1111
|
|
IC H91 C8 *C9 H93 1.1111 110.54 119.99 110.48 1.1112
|
|
IC H91 C8 *C9 H92 1.1111 110.54 -119.99 110.47 1.1117
|
|
|
|
RESI PMMU 0.00 ! C8H11N3O1, N1-(3-pyridinyl)-N1,N2-dimethylurea, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115 ! H61 O7
|
|
ATOM H1 HGR61 0.115 ! \ ||
|
|
GROUP ! H62-C60 C7 C9
|
|
ATOM C2 CG2R61 0.180 ! / \ / \ /
|
|
ATOM H2 HGR62 0.120 ! H63 N6 N8
|
|
ATOM N3 NG2R60 -0.600 ! | |
|
|
ATOM C4 CG2R61 0.180 ! | H8
|
|
ATOM H4 HGR62 0.120 ! C6
|
|
GROUP ! // \
|
|
ATOM C5 CG2R61 -0.115 ! C1 C5
|
|
ATOM H5 HGR61 0.115 ! | ||
|
|
GROUP ! C2 C4
|
|
ATOM C6 CG2R61 0.06 ! \\ /
|
|
ATOM N6 NG2S0 -0.34 ! N3
|
|
ATOM C60 CG331 -0.08
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
ATOM C7 CG2O6 0.59
|
|
ATOM O7 OG2D1 -0.54
|
|
ATOM N8 NG2S1 -0.44
|
|
ATOM H8 HGP1 0.29
|
|
ATOM C9 CG331 -0.08
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
BOND H62 C60 H63 C60 C2 H2
|
|
BOND H5 C5 C60 H61 C60 N6 H8 N8
|
|
BOND H92 C9 H4 C4 C5 C4 C5 C6
|
|
BOND N8 C9 N8 C7 H91 C9 N6 C6
|
|
BOND N6 C7 C4 N3 C9 H93 C6 C1
|
|
BOND C7 O7 N3 C2 C1 C2 C1 H1
|
|
IMPR C7 N6 N8 O7
|
|
IC C2 C6 *C1 H1 1.4008 119.75 -179.23 122.34 1.0750
|
|
IC C6 C1 C2 N3 1.4115 119.75 -1.09 121.92 1.3286
|
|
IC N3 C1 *C2 H2 1.3286 121.92 -178.90 120.34 1.0833
|
|
IC C1 C2 N3 C4 1.4008 121.92 0.93 120.09 1.3262
|
|
IC C2 N3 C4 C5 1.3286 120.09 -0.71 122.17 1.4020
|
|
IC C5 N3 *C4 H4 1.4020 122.17 -179.55 117.62 1.0843
|
|
IC C6 C4 *C5 H5 1.4129 119.48 179.59 117.27 1.0735
|
|
IC C5 C1 *C6 N6 1.4129 116.58 177.12 123.24 1.4507
|
|
IC C1 C6 N6 C7 1.4115 123.24 8.24 121.16 1.3828
|
|
IC C7 C6 *N6 C60 1.3828 121.16 -176.54 119.00 1.4675
|
|
IC C6 N6 C60 H62 1.4507 119.00 -171.36 112.17 1.1123
|
|
IC H62 N6 *C60 H63 1.1123 112.17 117.21 107.73 1.1122
|
|
IC H62 N6 *C60 H61 1.1123 112.17 -122.83 107.87 1.1113
|
|
IC C6 N6 C7 N8 1.4507 121.16 -144.03 112.73 1.3663
|
|
IC N8 N6 *C7 O7 1.3663 112.73 178.18 126.73 1.2258
|
|
IC N6 C7 N8 C9 1.3828 112.73 179.13 121.19 1.4438
|
|
IC C9 C7 *N8 H8 1.4438 121.19 -161.08 117.27 0.9912
|
|
IC C7 N8 C9 H92 1.3663 121.19 -177.79 110.74 1.1117
|
|
IC H92 N8 *C9 H91 1.1117 110.74 120.28 110.54 1.1146
|
|
IC H92 N8 *C9 H93 1.1117 110.74 -120.17 110.47 1.1139
|
|
|
|
RESI CENA 0.00 ! C10H14N2, 1-(3-pyrrolyl)-N-(3-cyclopentenyl)-methyl amine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.38
|
|
ATOM H9 HGP1 0.39
|
|
ATOM C8 CG2R51 -0.04
|
|
ATOM H8 HGR52 0.16
|
|
ATOM C7 CG2R51 -0.11
|
|
ATOM C5 CG2R51 -0.25
|
|
ATOM H5 HGR51 0.13
|
|
ATOM C4 CG2R51 -0.04
|
|
ATOM H4 HGR52 0.14
|
|
ATOM C10 CG321 0.03
|
|
ATOM H101 HGA2 0.09
|
|
ATOM H102 HGA2 0.09
|
|
ATOM N11 NG311 -0.78
|
|
ATOM H11 HGPAM1 0.36
|
|
ATOM C12 CG3C51 0.12
|
|
ATOM H12 HGA1 0.09
|
|
GROUP
|
|
ATOM C13 CG3C52 -0.18
|
|
ATOM H131 HGA2 0.09
|
|
ATOM H132 HGA2 0.09
|
|
GROUP
|
|
ATOM C14 CG3C52 -0.18
|
|
ATOM H141 HGA2 0.09
|
|
ATOM H142 HGA2 0.09
|
|
GROUP
|
|
ATOM C15 CG2R51 -0.20
|
|
ATOM H15 HGR51 0.26
|
|
ATOM C16 CG2R51 -0.24
|
|
ATOM H16 HGR51 0.18
|
|
BOND H12 C12 H132 C13 H11 N11
|
|
BOND C12 N11 C12 C13 C12 C16 N11 C10
|
|
BOND C13 H131 C13 C14 H141 C14 H5 C5
|
|
BOND H4 C4 C5 C4 C5 C7 C4 N9
|
|
BOND C14 H142 C14 C15 C7 C10 C7 C8
|
|
BOND C16 H16 C16 C15 N9 C8 N9 H9
|
|
BOND C10 H101 C10 H102 C8 H8 C15 H15
|
|
IC C4 C8 *N9 H9 1.3735 109.09 -179.24 125.30 1.0113
|
|
IC C4 N9 C8 C7 1.3735 109.09 -0.28 107.18 1.3639
|
|
IC C7 N9 *C8 H8 1.3639 107.18 179.97 125.69 1.0828
|
|
IC C8 N9 C4 C5 1.3776 109.09 -0.01 106.27 1.3586
|
|
IC C5 N9 *C4 H4 1.3586 106.27 -179.74 124.36 1.0840
|
|
IC C7 C4 *C5 H5 1.3669 109.78 -180.00 125.15 1.0801
|
|
IC C5 C8 *C7 C10 1.3669 107.68 177.80 126.29 1.5171
|
|
IC C8 C7 C10 N11 1.3639 126.29 36.15 112.19 1.4799
|
|
IC N11 C7 *C10 H101 1.4799 112.19 122.86 108.41 1.1106
|
|
IC N11 C7 *C10 H102 1.4799 112.19 -120.90 108.33 1.1138
|
|
IC C7 C10 N11 C12 1.5171 112.19 175.50 112.83 1.4436
|
|
IC C12 C10 *N11 H11 1.4436 112.83 -124.87 111.36 1.0190
|
|
IC C10 N11 C12 C13 1.4799 112.83 170.04 113.20 1.5096
|
|
IC C13 N11 *C12 C16 1.5096 113.20 111.12 106.47 1.5173
|
|
IC C13 N11 *C12 H12 1.5096 113.20 -127.77 110.20 1.1039
|
|
IC N11 C12 C13 C14 1.4436 113.20 143.19 105.99 1.5242
|
|
IC C14 C12 *C13 H132 1.5242 105.99 -119.45 110.98 1.1052
|
|
IC H132 C12 *C13 H131 1.1052 110.98 -117.67 111.87 1.0997
|
|
IC C12 C13 C14 C15 1.5096 105.99 -28.50 102.47 1.5129
|
|
IC C15 C13 *C14 H141 1.5129 102.47 -122.35 111.85 1.1009
|
|
IC H141 C13 *C14 H142 1.1009 111.85 -118.58 110.76 1.1032
|
|
IC C16 C14 *C15 H15 1.3726 109.83 174.87 124.09 1.0821
|
|
IC C15 C12 *C16 H16 1.3726 110.70 -163.77 122.76 1.0794
|
|
|
|
RESI BZAA 0.00 ! C8H8O2, phenylacetic acid, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.105
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 -0.000
|
|
ATOM C6 CG2R61 -0.105
|
|
ATOM H6 HGR61 0.115
|
|
ATOM C7 CG321 -0.200
|
|
ATOM H71 HGA2 0.090
|
|
ATOM H72 HGA2 0.090
|
|
GROUP
|
|
ATOM C8 CG2O2 0.72
|
|
ATOM O8 OG2D1 -0.55
|
|
ATOM O9 OG311 -0.60
|
|
ATOM H9 HGP1 0.43
|
|
BOND O8 C8 H4 C4
|
|
BOND C8 O9 C8 C7 H72 C7 O9 H9
|
|
BOND C7 C5 C7 H71 C4 C3 C4 C5
|
|
BOND H3 C3 C3 C2 C5 C6 C2 H2
|
|
BOND C2 C1 C6 H6 C6 C1 C1 H1
|
|
IMPR C8 C7 O8 O9
|
|
IC C2 C6 *C1 H1 1.4007 120.00 -179.66 119.98 1.0805
|
|
IC C6 C1 C2 C3 1.4009 120.00 -0.10 119.98 1.4010
|
|
IC C3 C1 *C2 H2 1.4010 119.98 -179.69 120.00 1.0804
|
|
IC C1 C2 C3 C4 1.4007 119.98 0.13 119.99 1.4014
|
|
IC C4 C2 *C3 H3 1.4014 119.99 -179.77 119.98 1.0808
|
|
IC C2 C3 C4 C5 1.4010 119.99 0.03 120.32 1.4042
|
|
IC C5 C3 *C4 H4 1.4042 120.32 -179.77 119.84 1.0798
|
|
IC C5 C1 *C6 H6 1.4050 120.32 179.54 119.89 1.0802
|
|
IC C6 C4 *C5 C7 1.4050 119.39 -179.80 120.24 1.5032
|
|
IC C4 C5 C7 C8 1.4042 120.24 89.61 110.46 1.5161
|
|
IC C8 C5 *C7 H72 1.5161 110.46 120.21 109.28 1.1099
|
|
IC C8 C5 *C7 H71 1.5161 110.46 -120.76 109.05 1.1103
|
|
IC C5 C7 C8 O9 1.5032 110.46 -168.08 112.23 1.3761
|
|
IC O9 C7 *C8 O8 1.3761 112.23 -179.04 127.99 1.2169
|
|
IC C7 C8 O9 H9 1.5161 112.23 -179.71 107.20 0.9555
|
|
|
|
RESI 12MU 0.00 ! C3H8N2O1, N1,N2-dimethylurea, yxu
|
|
GROUP
|
|
ATOM C1 CG331 -0.05
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM N1 NG2S1 -0.44
|
|
ATOM H1 HGP1 0.30
|
|
ATOM C CG2O6 0.25
|
|
ATOM O OG2D1 -0.41
|
|
ATOM N2 NG2S1 -0.44
|
|
ATOM H2 HGP1 0.30
|
|
ATOM C2 CG331 -0.05
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
BOND H13 C1 H12 C1 C1 H11
|
|
BOND C1 N1 H1 N1 N1 C C O
|
|
BOND C N2 H2 N2 N2 C2 H23 C2
|
|
BOND C2 H22 C2 H21
|
|
IMPR C N1 N2 O
|
|
IC H13 N1 *C1 H12 1.1116 110.68 120.25 110.37 1.1126
|
|
IC H13 N1 *C1 H11 1.1116 110.68 -120.25 110.37 1.1126
|
|
IC H13 C1 N1 C 1.1116 110.68 180.00 120.38 1.3611
|
|
IC C C1 *N1 H1 1.3611 120.38 180.00 119.01 0.9925
|
|
IC C1 N1 C N2 1.4395 120.38 180.00 112.54 1.3623
|
|
IC N2 N1 *C O 1.3623 112.54 180.00 123.76 1.2241
|
|
IC N1 C N2 C2 1.3611 112.54 180.00 120.41 1.4398
|
|
IC C2 C *N2 H2 1.4398 120.41 180.00 120.54 0.9923
|
|
IC C N2 C2 H23 1.3623 120.41 180.00 110.69 1.1112
|
|
IC H23 N2 *C2 H22 1.1112 110.69 120.28 110.37 1.1129
|
|
IC H23 N2 *C2 H21 1.1112 110.69 -120.28 110.37 1.1129
|
|
|
|
RESI PPOX 0.00 ! C7H11N1O2, 1-(3-pyrrolyl)prop-2-yl hydrogen peroxide, yxu
|
|
GROUP
|
|
ATOM C1 CG2R51 -0.30 ! O9-H9
|
|
ATOM H1 HGR51 0.13 ! /
|
|
ATOM C2 CG2R51 -0.04 ! C6--C7--O8
|
|
ATOM H2 HGR52 0.14 ! | |
|
|
ATOM N3 NG2R51 -0.38 ! | C8
|
|
ATOM H3 HGP1 0.39 ! |
|
|
ATOM C4 CG2R51 -0.08 ! |
|
|
ATOM H4 HGR52 0.16 ! //C5--C1
|
|
ATOM C5 CG2R51 -0.02 ! C4 |
|
|
GROUP ! \N3==C2
|
|
ATOM C6 CG321 -0.18
|
|
ATOM H61 HGA2 0.09
|
|
ATOM H62 HGA2 0.09
|
|
GROUP
|
|
ATOM C7 CG311 0.17
|
|
ATOM H7 HGA1 0.09
|
|
ATOM O8 OG301 -0.25
|
|
ATOM O9 OG311 -0.43
|
|
ATOM H9 HGP1 0.42
|
|
GROUP
|
|
ATOM C8 CG331 -0.27
|
|
ATOM H81 HGA3 0.09
|
|
ATOM H82 HGA3 0.09
|
|
ATOM H83 HGA3 0.09
|
|
BOND H61 C6 H62 C6 H4 C4 C6 C5
|
|
BOND C6 C7 C4 C5 C4 N3 H81 C8
|
|
BOND C5 C1 N3 H3 N3 C2 C1 C2
|
|
BOND C1 H1 C2 H2 H83 C8 C8 C7
|
|
BOND C8 H82 C7 O8 C7 H7 O8 O9
|
|
BOND O9 H9
|
|
IC C2 C5 *C1 H1 1.3577 109.87 -179.95 124.88 1.0805
|
|
IC C5 C1 C2 N3 1.3632 109.87 -0.02 106.19 1.3749
|
|
IC N3 C1 *C2 H2 1.3749 106.19 -179.96 129.44 1.0842
|
|
IC C1 C2 N3 C4 1.3577 106.19 -0.02 109.03 1.3779
|
|
IC C4 C2 *N3 H3 1.3779 109.03 -179.95 125.22 1.0117
|
|
IC C5 N3 *C4 H4 1.3625 107.11 179.71 124.70 1.0820
|
|
IC C4 C1 *C5 C6 1.3625 107.81 -179.86 125.58 1.5089
|
|
IC C1 C5 C6 C7 1.3632 125.58 80.00 114.80 1.5504
|
|
IC C7 C5 *C6 H61 1.5504 114.80 -121.02 108.30 1.1120
|
|
IC H61 C5 *C6 H62 1.1120 108.30 -116.34 109.07 1.1103
|
|
IC C5 C6 C7 O8 1.5089 114.80 -168.71 110.02 1.4281
|
|
IC O8 C6 *C7 C8 1.4281 110.02 -125.02 113.26 1.5410
|
|
IC C8 C6 *C7 H7 1.5410 113.26 -119.07 107.95 1.1151
|
|
IC C6 C7 O8 O9 1.5504 110.02 -63.90 109.24 1.4713
|
|
IC C7 O8 O9 H9 1.4281 109.24 110.72 98.97 0.9616
|
|
IC C6 C7 C8 H81 1.5504 113.26 57.57 110.44 1.1088
|
|
IC H81 C7 *C8 H83 1.1088 110.44 119.54 109.81 1.1107
|
|
IC H81 C7 *C8 H82 1.1088 110.44 -120.41 110.46 1.1095
|
|
|
|
RESI HPME 0.00 ! C4H8O3, 2-hydroxyl proponate methylester, yxu
|
|
GROUP
|
|
ATOM C5 CG331 -0.27
|
|
ATOM H51 HGA3 0.09
|
|
ATOM H52 HGA3 0.09
|
|
ATOM H53 HGA3 0.09
|
|
GROUP
|
|
ATOM C7 CG311 0.14
|
|
ATOM H7 HGA1 0.09
|
|
ATOM O7 OG311 -0.65
|
|
ATOM HO7 HGP1 0.42
|
|
GROUP
|
|
ATOM C8 CG2O2 0.86
|
|
ATOM O8 OG2D1 -0.63
|
|
ATOM O9 OG302 -0.49
|
|
ATOM C10 CG331 -0.01
|
|
ATOM H101 HGA3 0.09
|
|
ATOM H102 HGA3 0.09
|
|
ATOM H103 HGA3 0.09
|
|
BOND H102 C10 H103 C10 C10 H101
|
|
BOND C10 O9 O8 C8 O9 C8 C8 C7
|
|
BOND HO7 O7 C7 O7 C7 H7 C7 C5
|
|
BOND H51 C5 H53 C5 C5 H52
|
|
IMPR C8 C7 O8 O9
|
|
IC H51 C7 *C5 H53 1.1111 110.18 119.51 110.27 1.1108
|
|
IC H51 C7 *C5 H52 1.1111 110.18 -120.28 110.61 1.1096
|
|
IC H51 C5 C7 C8 1.1111 110.18 177.71 112.18 1.5830
|
|
IC C8 C5 *C7 O7 1.5830 112.18 124.55 107.46 1.4416
|
|
IC C8 C5 *C7 H7 1.5830 112.18 -118.02 108.85 1.1119
|
|
IC C5 C7 O7 HO7 1.5444 107.46 -158.16 107.11 0.9663
|
|
IC C5 C7 C8 O9 1.5444 112.18 149.77 110.79 1.3487
|
|
IC O9 C7 *C8 O8 1.3487 110.79 177.45 125.16 1.2194
|
|
IC C7 C8 O9 C10 1.5830 110.79 179.13 112.18 1.4385
|
|
IC C8 O9 C10 H102 1.3487 112.18 179.48 109.92 1.1127
|
|
IC H102 O9 *C10 H103 1.1127 109.92 119.58 110.87 1.1139
|
|
IC H102 O9 *C10 H101 1.1127 109.92 -119.55 110.90 1.1138
|
|
|
|
RESI OEBZ 0.00 ! C9H10O3, phenoxyacetate methylester, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
GROUP
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C5 CG2R61 0.20
|
|
ATOM O7 OG301 -0.42
|
|
ATOM C7 CG321 0.04
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG2O2 0.86
|
|
ATOM O8 OG2D1 -0.63
|
|
ATOM O9 OG302 -0.49
|
|
ATOM C10 CG331 -0.01
|
|
ATOM H101 HGA3 0.09
|
|
ATOM H102 HGA3 0.09
|
|
ATOM H103 HGA3 0.09
|
|
BOND H2 C2 H3 C3 C2 C3
|
|
BOND C2 C1 C3 C4 H1 C1 C1 C6
|
|
BOND C4 H4 C4 C5 C6 C5 C6 H6
|
|
BOND C5 O7 H71 C7 O7 C7 C7 H72
|
|
BOND C7 C8 C8 O8 C8 O9 O9 C10
|
|
BOND H103 C10 C10 H102 C10 H101
|
|
IMPR C8 C7 O8 O9
|
|
IC C2 C6 *C1 H1 1.4002 119.87 -179.79 120.00 1.0808
|
|
IC C6 C1 C2 C3 1.3997 119.87 0.12 119.98 1.4007
|
|
IC C3 C1 *C2 H2 1.4007 119.98 -179.95 119.92 1.0800
|
|
IC C1 C2 C3 C4 1.4002 119.98 -0.29 120.04 1.4026
|
|
IC C4 C2 *C3 H3 1.4026 120.04 -179.91 119.88 1.0802
|
|
IC C2 C3 C4 C5 1.4007 120.04 0.11 120.29 1.4124
|
|
IC C5 C3 *C4 H4 1.4124 120.29 179.81 118.06 1.0776
|
|
IC C5 C1 *C6 H6 1.4003 120.89 179.36 120.34 1.0812
|
|
IC C6 C4 *C5 O7 1.4003 118.93 -179.72 123.05 1.4095
|
|
IC C4 C5 O7 C7 1.4124 123.05 6.97 117.52 1.4388
|
|
IC C5 O7 C7 C8 1.4095 117.52 172.97 113.95 1.5430
|
|
IC C8 O7 *C7 H71 1.5430 113.95 -119.09 109.96 1.1119
|
|
IC H71 O7 *C7 H72 1.1119 109.96 -120.87 110.02 1.1110
|
|
IC O7 C7 C8 O9 1.4388 113.95 -174.80 108.55 1.3421
|
|
IC O9 C7 *C8 O8 1.3421 108.55 179.42 127.21 1.2207
|
|
IC C7 C8 O9 C10 1.5430 108.55 176.70 112.23 1.4408
|
|
IC C8 O9 C10 H103 1.3421 112.23 -60.16 110.68 1.1132
|
|
IC H103 O9 *C10 H102 1.1132 110.68 120.86 110.92 1.1133
|
|
IC H103 O9 *C10 H101 1.1132 110.68 -119.45 109.90 1.1118
|
|
|
|
RESI ATBZ -1.00 ! C8H7O3, phenoxyacetate, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
GROUP
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C5 CG2R61 0.20
|
|
ATOM O7 OG301 -0.42
|
|
ATOM C7 CG321 0.04
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG2O3 0.52
|
|
ATOM O81 OG2D2 -0.76
|
|
ATOM O82 OG2D2 -0.76
|
|
BOND O82 C8 O81 C8 C8 C7
|
|
BOND H72 C7 C7 O7 C7 H71 O7 C5
|
|
BOND H4 C4 C5 C4 C5 C6 H6 C6
|
|
BOND C4 C3 C6 C1 C3 H3 C3 C2
|
|
BOND C1 C2 C1 H1 C2 H2
|
|
IMPR C8 O82 O81 C7
|
|
IC C2 C6 *C1 H1 1.4001 119.74 179.56 120.02 1.0800
|
|
IC C6 C1 C2 C3 1.4015 119.74 0.06 119.96 1.4010
|
|
IC C3 C1 *C2 H2 1.4010 119.96 179.39 120.12 1.0794
|
|
IC C1 C2 C3 C4 1.4001 119.96 -0.30 120.10 1.4028
|
|
IC C4 C2 *C3 H3 1.4028 120.10 179.32 120.29 1.0801
|
|
IC C2 C3 C4 C5 1.4010 120.10 0.46 120.39 1.4116
|
|
IC C5 C3 *C4 H4 1.4116 120.39 177.93 118.47 1.0770
|
|
IC C5 C1 *C6 H6 1.4018 121.08 -179.69 120.54 1.0790
|
|
IC C6 C4 *C5 O7 1.4018 118.73 -177.90 123.42 1.4131
|
|
IC C4 C5 O7 C7 1.4116 123.42 0.40 118.52 1.4481
|
|
IC C5 O7 C7 C8 1.4131 118.52 -70.39 119.56 1.5467
|
|
IC C8 O7 *C7 H72 1.5467 119.56 124.98 110.21 1.1100
|
|
IC C8 O7 *C7 H71 1.5467 119.56 -119.20 107.05 1.1100
|
|
IC O7 C7 C8 O82 1.4481 119.56 178.43 113.50 1.2625
|
|
IC O82 C7 *C8 O81 1.2625 113.50 -179.43 119.19 1.2550
|
|
|
|
RESI PYMU 0.00 ! C6H8N4O1, N1-(4-pyrimidinyl)-N2-methylurea, yxu
|
|
GROUP
|
|
ATOM N1 NG2R62 -0.71 ! O7
|
|
ATOM C2 CG2R64 0.49 ! ||
|
|
ATOM H2 HGR62 0.12 ! H6 C7 C9
|
|
ATOM N3 NG2R62 -0.69 ! \ / \ /
|
|
ATOM C4 CG2R61 0.17 ! N6 N8
|
|
ATOM H4 HGR62 0.17 ! | |
|
|
ATOM C5 CG2R61 -0.10 ! | H8
|
|
ATOM H5 HGR61 0.12 ! C6
|
|
ATOM C6 CG2R64 0.51 ! // \
|
|
ATOM N6 NG2S1 -0.47 ! N1 C5
|
|
ATOM H6 HGP1 0.30 ! | ||
|
|
ATOM C7 CG2O6 0.60 ! C2 C4
|
|
ATOM O7 OG2D1 -0.50 ! \\ /
|
|
ATOM N8 NG2S1 -0.48 ! N3
|
|
ATOM H8 HGP1 0.29
|
|
ATOM C9 CG331 -0.09
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
BOND H92 C9 H2 C2 C4 H4
|
|
BOND N1 C2 N1 C6 H8 N8 C2 N3
|
|
BOND C9 H91 C9 N8 C9 H93 N8 C7
|
|
BOND N6 C7 N6 C6 N6 H6 C7 O7
|
|
BOND C6 C5 N3 C4 C5 C4 C5 H5
|
|
IMPR C7 N8 N6 O7
|
|
IC C6 N1 C2 N3 1.3560 117.73 0.00 124.86 1.3689
|
|
IC N3 N1 *C2 H2 1.3689 124.86 180.00 117.45 1.0922
|
|
IC N1 C2 N3 C4 1.3578 124.86 0.00 116.16 1.3323
|
|
IC C2 N3 C4 C5 1.3689 116.16 0.00 123.46 1.4063
|
|
IC C5 N3 *C4 H4 1.4063 123.46 180.00 116.72 1.0860
|
|
IC C6 C4 *C5 H5 1.4001 116.64 180.00 121.57 1.0735
|
|
IC C5 N1 *C6 N6 1.4001 121.15 180.00 123.80 1.4100
|
|
IC N1 C6 N6 C7 1.3560 123.80 0.00 127.21 1.3607
|
|
IC C7 C6 *N6 H6 1.3607 127.21 180.00 114.57 0.9815
|
|
IC C6 N6 C7 N8 1.4100 127.21 180.00 110.16 1.3632
|
|
IC N8 N6 *C7 O7 1.3632 110.16 180.00 128.14 1.2209
|
|
IC N6 C7 N8 C9 1.3607 110.16 180.00 121.14 1.4445
|
|
IC C9 C7 *N8 H8 1.4445 121.14 180.00 120.37 0.9914
|
|
IC C7 N8 C9 H92 1.3632 121.14 180.00 110.79 1.1116
|
|
IC H92 N8 *C9 H91 1.1116 110.79 120.22 110.54 1.1135
|
|
IC H92 N8 *C9 H93 1.1116 110.79 -120.22 110.54 1.1135
|
|
|
|
RESI ACBZ 0.00 ! C8H9N1O1, carbomoylbenzene, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.120
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 -0.000
|
|
ATOM C6 CG2R61 -0.120
|
|
ATOM H6 HGR61 0.115
|
|
ATOM C7 CG321 -0.170
|
|
ATOM H71 HGA2 0.090
|
|
ATOM H72 HGA2 0.090
|
|
GROUP
|
|
ATOM C8 CG2O1 0.55
|
|
ATOM O8 OG2D1 -0.55
|
|
ATOM N8 NG2S2 -0.62
|
|
ATOM H81 HGP1 0.30
|
|
ATOM H82 HGP1 0.32
|
|
BOND H82 N8 N8 H81 N8 C8
|
|
BOND O8 C8 H2 C2 H3 C3 C2 C3
|
|
BOND C2 C1 C8 C7 C3 C4 H1 C1
|
|
BOND C1 C6 C4 H4 C4 C5 C6 C5
|
|
BOND C6 H6 C5 C7 C7 H71 C7 H72
|
|
IMPR C8 C7 N8 O8
|
|
IC C2 C6 *C1 H1 1.4013 119.91 -179.80 119.99 1.0810
|
|
IC C6 C1 C2 C3 1.4008 119.91 0.14 120.07 1.4000
|
|
IC C3 C1 *C2 H2 1.4000 120.07 179.94 119.91 1.0808
|
|
IC C1 C2 C3 C4 1.4013 120.07 -0.19 119.96 1.4020
|
|
IC C4 C2 *C3 H3 1.4020 119.96 -179.98 119.98 1.0815
|
|
IC C2 C3 C4 C5 1.4000 119.96 -0.08 120.28 1.4043
|
|
IC C5 C3 *C4 H4 1.4043 120.28 -179.94 119.74 1.0801
|
|
IC C5 C1 *C6 H6 1.4044 120.35 179.19 119.98 1.0813
|
|
IC C6 C4 *C5 C7 1.4044 119.44 -178.19 120.55 1.5141
|
|
IC C4 C5 C7 C8 1.4043 120.55 101.27 112.93 1.4965
|
|
IC C8 C5 *C7 H71 1.4965 112.93 120.06 108.21 1.1129
|
|
IC C8 C5 *C7 H72 1.4965 112.93 -122.39 109.48 1.1117
|
|
IC C5 C7 C8 N8 1.5141 112.93 -53.73 118.77 1.3555
|
|
IC N8 C7 *C8 O8 1.3555 118.77 -178.27 120.20 1.2281
|
|
IC C7 C8 N8 H82 1.4965 118.77 176.33 116.06 0.9969
|
|
IC H82 C8 *N8 H81 0.9969 116.06 -166.20 119.08 0.9929
|
|
|
|
RESI AMBZ 0.00 ! C8H11N1, N-methyl phenylethylamine, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.120
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 0.010
|
|
ATOM C6 CG2R61 -0.120
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C7 CG321 0.00
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
ATOM N8 NG311 -0.66
|
|
ATOM H8 HGPAM1 0.37
|
|
ATOM C9 CG331 -0.16
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
BOND H1 C1 H92 C9 H6 C6 C1 C6
|
|
BOND C1 C2 N8 C9 N8 C7 C6 C5
|
|
BOND C9 H91 C9 H93 H2 C2 C2 C3
|
|
BOND C5 C7 C5 C4 C7 H71 C7 H72
|
|
BOND C3 C4 C3 H3 C4 H4 H8 N8
|
|
IC C2 C6 *C1 H1 1.4002 119.99 179.74 120.11 1.0807
|
|
IC C6 C1 C2 C3 1.4006 119.99 0.11 119.98 1.4002
|
|
IC C3 C1 *C2 H2 1.4002 119.98 179.85 120.02 1.0806
|
|
IC C1 C2 C3 C4 1.4002 119.98 -0.14 119.92 1.3997
|
|
IC C4 C2 *C3 H3 1.3997 119.92 179.86 120.02 1.0809
|
|
IC C2 C3 C4 C5 1.4002 119.92 -0.63 120.89 1.4080
|
|
IC C5 C3 *C4 H4 1.4080 120.89 -179.58 119.59 1.0798
|
|
IC C5 C1 *C6 H6 1.4107 120.71 179.79 119.09 1.0786
|
|
IC C6 C4 *C5 C7 1.4107 118.49 177.04 117.89 1.5226
|
|
IC C4 C5 C7 N8 1.4080 117.89 156.85 114.95 1.4832
|
|
IC N8 C5 *C7 H71 1.4832 114.95 121.19 106.51 1.1137
|
|
IC N8 C5 *C7 H72 1.4832 114.95 -122.79 108.75 1.1137
|
|
IC C5 C7 N8 C9 1.5226 114.95 -69.82 111.91 1.4679
|
|
IC C9 C7 *N8 H8 1.4679 111.91 120.22 112.51 1.0233
|
|
IC C7 N8 C9 H92 1.4832 111.91 -177.72 110.92 1.1135
|
|
IC H92 N8 *C9 H91 1.1135 110.92 119.21 110.76 1.1141
|
|
IC H92 N8 *C9 H93 1.1135 110.92 -120.54 111.85 1.1130
|
|
|
|
RESI NMGN 0.00 ! C3H7N1O2, methylamino acetic acid, yxu
|
|
GROUP
|
|
ATOM C1 CG331 -0.06
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM N2 NG311 -0.78
|
|
ATOM H2 HGPAM1 0.36
|
|
ATOM C3 CG321 0.03
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG2O2 0.72
|
|
ATOM O4 OG2D1 -0.55
|
|
ATOM O5 OG311 -0.60
|
|
ATOM H5 HGP1 0.43
|
|
BOND H32 C3 H2 N2 H5 O5 N2 C3
|
|
BOND N2 C1 C3 C4 C3 H31 O5 C4
|
|
BOND C4 O4 H13 C1 C1 H12 C1 H11
|
|
IMPR C4 C3 O4 O5
|
|
IC H13 N2 *C1 H12 1.1143 110.81 119.13 110.91 1.1136
|
|
IC H13 N2 *C1 H11 1.1143 110.81 -120.34 111.58 1.1128
|
|
IC H13 C1 N2 C3 1.1143 110.81 -178.08 111.11 1.5031
|
|
IC C3 C1 *N2 H2 1.5031 111.11 -123.39 106.22 1.0269
|
|
IC C1 N2 C3 C4 1.4665 111.11 -177.97 118.56 1.5592
|
|
IC C4 N2 *C3 H32 1.5592 118.56 -122.93 108.54 1.1106
|
|
IC H32 N2 *C3 H31 1.1106 108.54 -116.60 108.79 1.1108
|
|
IC N2 C3 C4 O5 1.5031 118.56 -108.09 115.09 1.3873
|
|
IC O5 C3 *C4 O4 1.3873 115.09 -178.10 126.18 1.2196
|
|
IC C3 C4 O5 H5 1.5592 115.09 178.56 107.50 0.9560
|
|
|
|
RESI BZHE 0.00 ! C8H10O1, 1-hydroxylethyl benzene, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.105
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 -0.020
|
|
ATOM C6 CG2R61 -0.105
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C7 CG311 0.14
|
|
ATOM H7 HGA1 0.09
|
|
ATOM O7 OG311 -0.65
|
|
ATOM HO7 HGP1 0.42
|
|
GROUP
|
|
ATOM C8 CG331 -0.27
|
|
ATOM H81 HGA3 0.09
|
|
ATOM H82 HGA3 0.09
|
|
ATOM H83 HGA3 0.09
|
|
BOND H81 C8 H82 C8 C1 H1
|
|
BOND C8 H83 C8 C7 H4 C4 H7 C7
|
|
BOND C7 C5 C7 O7 C4 C5 C4 C3
|
|
BOND H3 C3 C5 C6 C3 C2 O7 HO7
|
|
BOND C6 H6 C6 C1 C2 C1 C2 H2
|
|
!IMPR C5 C4 C6 C7
|
|
IC C2 C6 *C1 H1 1.4003 120.02 179.84 120.02 1.0809
|
|
IC C6 C1 C2 C3 1.4012 120.02 0.14 119.99 1.4004
|
|
IC C3 C1 *C2 H2 1.4004 119.99 179.75 119.99 1.0803
|
|
IC C1 C2 C3 C4 1.4003 119.99 -0.15 119.96 1.4004
|
|
IC C4 C2 *C3 H3 1.4004 119.96 179.76 120.05 1.0801
|
|
IC C2 C3 C4 C5 1.4004 119.96 -0.32 120.61 1.4097
|
|
IC C5 C3 *C4 H4 1.4097 120.61 179.91 119.92 1.0802
|
|
IC C5 C1 *C6 H6 1.4069 120.57 -179.96 119.58 1.0800
|
|
IC C6 C4 *C5 C7 1.4069 118.84 178.34 121.60 1.5189
|
|
IC C4 C5 C7 O7 1.4097 121.60 39.29 114.14 1.4212
|
|
IC O7 C5 *C7 C8 1.4212 114.14 -118.54 107.53 1.5370
|
|
IC C8 C5 *C7 H7 1.5370 107.53 -118.37 111.25 1.1156
|
|
IC C5 C7 O7 HO7 1.5189 114.14 62.52 106.00 0.9596
|
|
IC C5 C7 C8 H81 1.5189 107.53 -178.34 109.95 1.1107
|
|
IC H81 C7 *C8 H82 1.1107 109.95 119.91 110.93 1.1105
|
|
IC H81 C7 *C8 H83 1.1107 109.95 -119.26 110.62 1.1105
|
|
|
|
RESI CPEA 1.00 ! C5H10N1O1, 5-hydroxyl-cyclopenten-3-yl ammonium, yxu
|
|
GROUP
|
|
ATOM N6 NG3P3 -0.32
|
|
ATOM H61 HGP2 0.30
|
|
ATOM H62 HGP2 0.30
|
|
ATOM H63 HGP2 0.30
|
|
ATOM C1 CG3C53 0.33
|
|
ATOM H1 HGA1 0.09
|
|
GROUP
|
|
ATOM C2 CG3C52 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
GROUP
|
|
ATOM C3 CG3C51 0.14
|
|
ATOM H3 HGA1 0.09
|
|
ATOM O3 OG311 -0.65
|
|
ATOM H3O HGP1 0.42
|
|
GROUP
|
|
ATOM C4 CG2R51 -0.20
|
|
ATOM H4 HGR51 0.26
|
|
ATOM C5 CG2R51 -0.24
|
|
ATOM H5 HGR51 0.18
|
|
BOND H5 C5
|
|
BOND H4 C4 C5 C4 C5 C1 C4 C3
|
|
BOND H1 C1 C1 C2 C1 N6 H22 C2
|
|
BOND H3O O3 C3 O3 C3 C2 C3 H3
|
|
BOND H63 N6 H62 N6 C2 H21 N6 H61
|
|
|
|
IC H63 C1 *N6 H62 1.0398 108.28 119.45 109.63 1.0388
|
|
IC H63 C1 *N6 H61 1.0398 108.28 -119.76 109.60 1.0392
|
|
IC H63 N6 C1 C2 1.0398 108.28 56.18 108.09 1.5178
|
|
IC C2 N6 *C1 C5 1.5178 108.09 -111.79 108.66 1.4968
|
|
IC C5 N6 *C1 H1 1.4968 108.66 -122.53 108.07 1.0857
|
|
IC N6 C1 C2 C3 1.4830 108.09 -145.04 104.54 1.5083
|
|
IC C3 C1 *C2 H22 1.5083 104.54 -121.69 111.11 1.1037
|
|
IC H22 C1 *C2 H21 1.1037 111.11 -119.32 113.63 1.1032
|
|
IC C1 C2 C3 O3 1.5178 104.54 -92.22 109.32 1.4139
|
|
IC O3 C2 *C3 C4 1.4139 109.32 120.79 102.87 1.5126
|
|
IC C4 C2 *C3 H3 1.5126 102.87 119.15 111.46 1.1056
|
|
IC C2 C3 O3 H3O 1.5083 109.32 -168.98 110.90 0.9633
|
|
IC C5 C3 *C4 H4 1.3735 110.34 -177.72 122.79 1.0829
|
|
IC C4 C1 *C5 H5 1.3735 109.26 173.51 125.46 1.0835
|
|
|
|
RESI CYBZ 0.00 ! C8H7N1, cyanomethylbenzene, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.105
|
|
ATOM H4 HGR61 0.115
|
|
ATOM C5 CG2R61 -0.020
|
|
ATOM C6 CG2R61 -0.105
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C7 CG321 -0.08
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
ATOM C8 CG1N1 0.36
|
|
ATOM N9 NG1T1 -0.46
|
|
BOND H2 C2 C1 C2 C1 C6 C2 C3
|
|
BOND H6 C6 C6 C5 C3 H3 C3 C4
|
|
BOND C5 C4 C5 C7 C4 H4 H72 C7
|
|
BOND N9 C8 C8 C7 C7 H71 H1 C1
|
|
IC C2 C6 *C1 H1 1.3996 120.00 179.89 119.95 1.0807
|
|
IC C6 C1 C2 C3 1.4008 120.00 0.08 119.99 1.4003
|
|
IC C3 C1 *C2 H2 1.4003 119.99 179.89 120.02 1.0803
|
|
IC C1 C2 C3 C4 1.3996 119.99 -0.14 120.04 1.4010
|
|
IC C4 C2 *C3 H3 1.4010 120.04 179.98 119.97 1.0816
|
|
IC C2 C3 C4 C5 1.4003 120.04 -0.39 120.51 1.4064
|
|
IC C5 C3 *C4 H4 1.4064 120.51 -179.71 119.50 1.0798
|
|
IC C5 C1 *C6 H6 1.4089 120.51 179.61 119.48 1.0809
|
|
IC C6 C4 *C5 C7 1.4089 118.95 177.74 119.78 1.5113
|
|
IC C4 C5 C7 C8 1.4064 119.78 136.02 115.39 1.4705
|
|
IC C8 C5 *C7 H72 1.4705 115.39 -121.42 109.38 1.1103
|
|
IC H72 C5 *C7 H71 1.1103 109.38 -117.78 107.46 1.1100
|
|
IC C5 C7 C8 N9 1.5113 115.39 141.55 178.91 1.1787
|
|
|
|
RESI NMCY 0.00 ! C5H8N4, 2-methylamino-4-imino-pyrimidine, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.64
|
|
ATOM H1 HGP1 0.33
|
|
ATOM C2 CG2R64 0.85
|
|
ATOM N2 NG311 -0.59
|
|
ATOM H2 HGPAM1 0.37
|
|
ATOM N3 NG2R62 -0.73
|
|
ATOM C4 CG2R64 0.63
|
|
ATOM N4 NG2D1 -0.89
|
|
ATOM H4 HGP1 0.32
|
|
ATOM C5 CG2R61 -0.21
|
|
ATOM H5 HGR61 0.14
|
|
ATOM C6 CG2R61 0.10
|
|
ATOM H6 HGR62 0.15
|
|
ATOM C7 CG331 -0.10
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
BOND N1 C2 N1 C6 N1 H1 C2 N2
|
|
BOND C2 N3 N2 H2 N2 C7 N3 C4
|
|
BOND C4 N4 C4 C5 N4 H4 C5 H5
|
|
BOND C5 C6 C6 H6 C7 H71 C7 H72
|
|
BOND C7 H73
|
|
IMPR C2 N1 N3 N2 C4 C5 N4 N3
|
|
IC C6 C2 *N1 H1 1.3933 120.26 173.68 114.47 1.0016
|
|
IC C6 N1 C2 N3 1.3933 120.26 1.14 122.03 1.3317
|
|
IC N3 N1 *C2 N2 1.3317 122.03 178.55 116.35 1.3547
|
|
IC N1 C2 N2 C7 1.3873 116.35 -159.04 121.96 1.4842
|
|
IC C7 C2 *N2 H2 1.4842 121.96 132.64 111.56 1.0102
|
|
IC N1 C2 N3 C4 1.3873 122.03 -0.41 119.74 1.3820
|
|
IC C2 N3 C4 N4 1.3317 119.74 179.59 121.48 1.3288
|
|
IC N4 N3 *C4 C5 1.3288 121.48 -179.88 120.29 1.4294
|
|
IC N3 C4 N4 H4 1.3820 121.48 179.94 109.99 0.9934
|
|
IC C6 C4 *C5 H5 1.3915 118.79 -179.78 119.85 1.0750
|
|
IC C5 N1 *C6 H6 1.3915 118.88 179.84 119.16 1.0842
|
|
IC C2 N2 C7 H71 1.3547 121.96 -172.00 110.91 1.1120
|
|
IC H71 N2 *C7 H72 1.1120 110.91 119.35 111.08 1.1140
|
|
IC H71 N2 *C7 H73 1.1120 110.91 -120.76 111.26 1.1133
|
|
|
|
RESI MAES 0.00 ! C3H9N1O3S1, 2-methylamino ethyl sulfate, yxu
|
|
GROUP
|
|
ATOM C7 CG334 0.05
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
ATOM N8 NG3P2 -0.30
|
|
ATOM H81 HGP2 0.33
|
|
ATOM H82 HGP2 0.33
|
|
ATOM C9 CG324 0.14
|
|
ATOM H91 HGA2 0.09
|
|
ATOM H92 HGA2 0.09
|
|
GROUP
|
|
ATOM C10 CG321 -0.26
|
|
ATOM H101 HGA2 0.09
|
|
ATOM H102 HGA2 0.09
|
|
ATOM S11 SG3O1 0.73
|
|
ATOM O111 OG2P1 -0.55
|
|
ATOM O112 OG2P1 -0.55
|
|
ATOM O113 OG2P1 -0.55
|
|
BOND O113 S11 H101 C10 H92 C9 C7 H72
|
|
BOND H71 C7 H81 N8 O111 S11 S11 C10
|
|
BOND S11 O112 C10 C9 C10 H102 C9 N8
|
|
BOND C9 H91 N8 C7 N8 H82 H73 C7
|
|
IC H72 N8 *C7 H71 1.1099 107.27 120.51 106.99 1.1104
|
|
IC H72 N8 *C7 H73 1.1099 107.27 -120.17 106.69 1.1117
|
|
IC H72 C7 N8 C9 1.1099 107.27 61.52 117.14 1.5190
|
|
IC C9 C7 *N8 H81 1.5190 117.14 -127.83 113.33 1.0057
|
|
IC H81 C7 *N8 H82 1.0057 113.33 -114.92 110.99 1.0278
|
|
IC C7 N8 C9 C10 1.4936 117.14 160.02 113.37 1.5364
|
|
IC C10 N8 *C9 H92 1.5364 113.37 -121.49 104.63 1.1058
|
|
IC H92 N8 *C9 H91 1.1058 104.63 -114.86 105.22 1.1011
|
|
IC N8 C9 C10 S11 1.5190 113.37 -52.49 110.29 1.7941
|
|
IC S11 C9 *C10 H101 1.7941 110.29 119.73 112.42 1.1074
|
|
IC H101 C9 *C10 H102 1.1074 112.42 121.99 110.53 1.1089
|
|
IC C9 C10 S11 O113 1.5364 110.29 -172.26 104.28 1.4387
|
|
IC O113 C10 *S11 O111 1.4387 104.28 121.39 101.17 1.4441
|
|
IC O113 C10 *S11 O112 1.4387 104.28 -121.02 101.61 1.4489
|
|
|
|
RESI PONM 1.00 ! C6H12N1O1, 3-methylamino epoxypentene, yxu
|
|
GROUP
|
|
ATOM C1 CG3C53 0.34
|
|
ATOM H1 HGA1 0.09
|
|
ATOM N6 NG3P2 -0.36
|
|
ATOM H61 HGP2 0.29
|
|
ATOM H62 HGP2 0.29
|
|
ATOM C7 CG334 0.08
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
GROUP
|
|
ATOM C2 CG3C52 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
GROUP
|
|
ATOM C3 CG3C52 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG3RC1 0.15
|
|
ATOM H4 HGA1 0.09
|
|
ATOM O4 OG3C31 -0.25
|
|
ATOM C5 CG3RC1 -0.08
|
|
ATOM H5 HGA1 0.09
|
|
BOND H21 C2
|
|
BOND H32 C3 H31 C3 C3 C2 C3 C4
|
|
BOND H61 N6 C2 H22 C2 C1 N6 H62
|
|
BOND N6 C1 N6 C7 C1 H1 C1 C5
|
|
BOND H71 C7 C4 H4 C4 O4 C4 C5
|
|
BOND C7 H72 C7 H73 O4 C5 C5 H5
|
|
|
|
IC C2 C5 *C1 N6 1.5535 104.16 116.76 108.71 1.4992
|
|
IC C2 C5 *C1 H1 1.5535 104.16 -125.43 110.14 1.0857
|
|
IC C5 C1 N6 C7 1.5116 108.71 172.89 118.92 1.5018
|
|
IC C7 C1 *N6 H61 1.5018 118.92 -125.26 105.73 1.0088
|
|
IC H61 C1 *N6 H62 1.0088 105.73 -109.92 104.37 1.0096
|
|
IC C1 N6 C7 H71 1.4992 118.92 -177.43 106.90 1.1118
|
|
IC H71 N6 *C7 H72 1.1118 106.90 119.65 107.32 1.1100
|
|
IC H71 N6 *C7 H73 1.1118 106.90 -119.68 107.80 1.1088
|
|
IC C5 C1 C2 C3 1.5116 104.16 25.90 107.36 1.5347
|
|
IC C3 C1 *C2 H21 1.5347 107.36 -116.79 107.11 1.1054
|
|
IC H21 C1 *C2 H22 1.1054 107.11 -116.56 115.00 1.0966
|
|
IC C1 C2 C3 C4 1.5535 107.36 -25.37 102.77 1.5047
|
|
IC C4 C2 *C3 H32 1.5047 102.77 119.15 113.07 1.1022
|
|
IC H32 C2 *C3 H31 1.1022 113.07 120.70 111.98 1.1032
|
|
IC C5 C3 *C4 O4 1.4883 111.24 64.57 113.80 1.4283
|
|
IC O4 C3 *C4 H4 1.4283 113.80 143.61 121.69 1.1030
|
|
IC C4 C1 *C5 H5 1.4883 107.50 150.11 122.49 1.0767
|
|
|
|
RESI MMMU 0.00 ! C4H10N2O1, N1,N1,N2-trimethylurea, yxu
|
|
GROUP
|
|
ATOM C1 CG331 -0.10
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM N1 NG2S1 -0.44
|
|
ATOM H1 HGP1 0.36
|
|
ATOM C CG2O6 0.27
|
|
ATOM O OG2D1 -0.42
|
|
ATOM N2 NG2S0 -0.30
|
|
ATOM C2 CG331 -0.09
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
ATOM C3 CG331 -0.09
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
BOND H13 C1 H12 C1 C1 H11 C1 N1
|
|
BOND H1 N1 N1 C H32 C3 H31 C3
|
|
BOND C3 H33 C3 N2 C O C N2
|
|
BOND N2 C2 H23 C2 C2 H22 C2 H21
|
|
IMPR C N2 N1 O
|
|
IC H13 N1 *C1 H12 1.1110 110.94 120.29 110.28 1.1138
|
|
IC H13 N1 *C1 H11 1.1110 110.94 -120.49 110.41 1.1137
|
|
IC H13 C1 N1 C 1.1110 110.94 -177.72 120.98 1.3664
|
|
IC C C1 *N1 H1 1.3664 120.98 179.46 119.92 0.9911
|
|
IC C1 N1 C N2 1.4415 120.98 -178.56 113.96 1.3755
|
|
IC N2 N1 *C O 1.3755 113.96 179.31 121.62 1.2250
|
|
IC N1 C N2 C3 1.3664 113.96 168.25 116.62 1.4516
|
|
IC C3 C *N2 C2 1.4516 116.62 -159.93 122.36 1.4498
|
|
IC C N2 C2 H23 1.3755 122.36 -168.06 107.01 1.1108
|
|
IC H23 N2 *C2 H22 1.1108 107.01 118.10 110.10 1.1115
|
|
IC H23 N2 *C2 H21 1.1108 107.01 -118.71 107.81 1.1112
|
|
IC C N2 C3 H32 1.3755 116.62 149.68 107.35 1.1089
|
|
IC H32 N2 *C3 H31 1.1089 107.35 119.38 107.34 1.1106
|
|
IC H32 N2 *C3 H33 1.1089 107.35 -119.43 110.64 1.1137
|
|
|
|
RESI CPOA 1.00 ! C5H10N1O1, epoxycyclopenten-3-yl ammonium, yxu
|
|
GROUP
|
|
ATOM N6 NG3P3 -0.34
|
|
ATOM H61 HGP2 0.31
|
|
ATOM H62 HGP2 0.31
|
|
ATOM H63 HGP2 0.31
|
|
ATOM C1 CG3C53 0.32
|
|
ATOM H1 HGA1 0.09
|
|
GROUP
|
|
ATOM C2 CG3C52 -0.18
|
|
ATOM H21 HGA2 0.09
|
|
ATOM H22 HGA2 0.09
|
|
GROUP
|
|
ATOM C3 CG3C52 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG3RC1 0.16
|
|
ATOM H4 HGA1 0.09
|
|
ATOM O4 OG3C31 -0.25
|
|
ATOM C5 CG3RC1 -0.09
|
|
ATOM H5 HGA1 0.09
|
|
BOND H21 C2 H32 C3 H31 C3 C3 C2
|
|
BOND C3 C4 H61 N6 C2 H22 C2 C1
|
|
BOND N6 H62 N6 C1 N6 H63 C1 H1
|
|
BOND C1 C5 C4 H4 C4 O4 C4 C5
|
|
BOND O4 C5 C5 H5
|
|
IC H61 C1 *N6 H62 1.0381 110.56 119.42 107.00 1.0426
|
|
IC H61 C1 *N6 H63 1.0381 110.56 -122.31 110.28 1.0385
|
|
IC H61 N6 C1 C5 1.0381 110.56 -171.20 107.55 1.5024
|
|
IC C5 N6 *C1 C2 1.5024 107.55 113.78 109.71 1.5531
|
|
IC C2 N6 *C1 H1 1.5531 109.71 128.00 108.34 1.0879
|
|
IC N6 C1 C2 C3 1.4860 109.71 -144.28 105.66 1.5361
|
|
IC C3 C1 *C2 H21 1.5361 105.66 117.82 111.29 1.1037
|
|
IC H21 C1 *C2 H22 1.1037 111.29 119.25 112.13 1.0990
|
|
IC C1 C2 C3 C4 1.5531 105.66 27.61 102.63 1.5078
|
|
IC C4 C2 *C3 H32 1.5078 102.63 120.66 112.75 1.1007
|
|
IC H32 C2 *C3 H31 1.1007 112.75 121.16 112.23 1.1026
|
|
IC C5 C3 *C4 O4 1.4812 111.43 64.43 113.38 1.4360
|
|
IC O4 C3 *C4 H4 1.4360 113.38 143.00 121.65 1.1037
|
|
IC C4 C1 *C5 H5 1.4812 106.60 148.98 123.18 1.0768
|
|
|
|
RESI NMGI 0.00 ! C3H7N1O2, carboxymethyl methyl ammonium, yxu
|
|
GROUP
|
|
ATOM C7 CG334 -0.03 ! H72
|
|
ATOM H71 HGA3 0.09 ! |
|
|
ATOM H72 HGA3 0.09 ! H71-C7 -H73
|
|
ATOM H73 HGA3 0.09 ! |(+)
|
|
ATOM N8 NG3P2 -0.33 ! H81-N8 -H82
|
|
ATOM H81 HGP2 0.32 ! |
|
|
ATOM H82 HGP2 0.32 ! H91-C9 -H92
|
|
ATOM C9 CG324 0.02 ! |
|
|
ATOM H91 HGA2 0.09 ! O11=C10
|
|
ATOM H92 HGA2 0.09 ! |
|
|
ATOM C10 CG2O3 0.61 ! O12(-)
|
|
ATOM O101 OG2D2 -0.68
|
|
ATOM O102 OG2D2 -0.68
|
|
BOND H82 N8 H92 C9 N8 H81 N8 C9
|
|
BOND N8 C7 H73 C7 H72 C7 C9 C10
|
|
BOND C9 H91 O101 C10 C7 H71 C10 O102
|
|
IMPR C10 O102 O101 C9
|
|
IC H73 N8 *C7 H72 1.1112 106.64 119.57 107.10 1.1102
|
|
IC H73 N8 *C7 H71 1.1112 106.64 -119.94 107.14 1.1094
|
|
IC H73 C7 N8 C9 1.1112 106.64 55.60 115.62 1.5304
|
|
IC C9 C7 *N8 H82 1.5304 115.62 -113.53 109.08 1.0253
|
|
IC H82 C7 *N8 H81 1.0253 109.08 -117.52 113.45 1.0051
|
|
IC C7 N8 C9 C10 1.4969 115.62 -108.42 109.83 1.5345
|
|
IC C10 N8 *C9 H92 1.5345 109.83 120.15 106.96 1.0957
|
|
IC H92 N8 *C9 H91 1.0957 106.96 120.42 106.58 1.0952
|
|
IC N8 C9 C10 O101 1.5304 109.83 177.45 114.74 1.2517
|
|
IC O101 C9 *C10 O102 1.2517 114.74 179.58 116.53 1.2606
|
|
|
|
RESI 15HE 0.00 ! C6H10, 1,5-hexadiene, yxu
|
|
GROUP
|
|
ATOM C1 CG2D2 -0.42
|
|
ATOM H11 HGA5 0.21
|
|
ATOM H12 HGA5 0.21
|
|
GROUP
|
|
ATOM C2 CG2D1 -0.15
|
|
ATOM H2 HGA4 0.15
|
|
GROUP
|
|
ATOM C3 CG321 -0.18
|
|
ATOM H31 HGA2 0.09
|
|
ATOM H32 HGA2 0.09
|
|
GROUP
|
|
ATOM C4 CG321 -0.18
|
|
ATOM H41 HGA2 0.09
|
|
ATOM H42 HGA2 0.09
|
|
GROUP
|
|
ATOM C5 CG2D1 -0.15
|
|
ATOM H5 HGA4 0.15
|
|
GROUP
|
|
ATOM C6 CG2D2 -0.42
|
|
ATOM H61 HGA5 0.21
|
|
ATOM H62 HGA5 0.21
|
|
BOND C1 H12 C1 C2 C2 H2 C2 C3
|
|
BOND C3 H31 C3 H32 C3 C4 C4 H41
|
|
BOND C4 H42 C4 C5 C5 H5 C5 C6
|
|
BOND C6 H61 C6 H62 C1 H11
|
|
IC H12 C2 *C1 H11 1.1009 121.13 179.71 120.48 1.1010
|
|
IC H12 C1 C2 C3 1.1009 121.13 -179.70 126.01 1.5067
|
|
IC C3 C1 *C2 H2 1.5067 126.01 179.54 118.59 1.1028
|
|
IC C1 C2 C3 C4 1.3435 126.01 117.81 111.95 1.5470
|
|
IC C4 C2 *C3 H31 1.5470 111.95 -121.89 110.87 1.1138
|
|
IC H31 C2 *C3 H32 1.1138 110.87 -117.47 109.33 1.1136
|
|
IC C2 C3 C4 C5 1.5067 111.95 -180.00 111.95 1.5067
|
|
IC C5 C3 *C4 H41 1.5067 111.95 -122.95 108.98 1.1143
|
|
IC H41 C3 *C4 H42 1.1143 108.98 -116.11 108.81 1.1136
|
|
IC C3 C4 C5 C6 1.5470 111.95 -117.82 126.01 1.3445
|
|
IC C6 C4 *C5 H5 1.3445 126.01 179.58 115.47 1.1033
|
|
IC C4 C5 C6 H61 1.5067 126.01 179.70 121.14 1.1009
|
|
IC H61 C5 *C6 H62 1.1009 121.14 -179.72 120.44 1.0997
|
|
|
|
RESI IDAM 0.00 ! C9H10N2, 3-aminomethyl indole, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.52 ! H111
|
|
ATOM H9 HGP1 0.36 ! /
|
|
ATOM C8 CG2R51 -0.15 ! C6 C10--N11
|
|
ATOM H8 HGR52 0.21 ! // \ / \
|
|
ATOM C7 CG2R51 -0.10 ! C1 C5--C7\\ H113
|
|
ATOM C5 CG2RC0 0.16 ! | || C8
|
|
ATOM C6 CG2R61 -0.26 ! C2 C4--N9/
|
|
ATOM H6 HGR61 0.20 ! \\ /
|
|
ATOM C1 CG2R61 -0.24 ! C3
|
|
ATOM H1 HGR61 0.20
|
|
ATOM C2 CG2R61 -0.20
|
|
ATOM H2 HGR61 0.20
|
|
ATOM C3 CG2R61 -0.28
|
|
ATOM H3 HGR61 0.19
|
|
ATOM C4 CG2RC0 0.23
|
|
GROUP
|
|
ATOM C10 CG321 0.04
|
|
ATOM H101 HGA2 0.09
|
|
ATOM H102 HGA2 0.09
|
|
ATOM N11 NG321 -0.90
|
|
ATOM H111 HGPAM2 0.34
|
|
ATOM H112 HGPAM2 0.34
|
|
BOND H9 N9 H8 C8 N9 C8 N9 C4
|
|
BOND C8 C7 H3 C3 H101 C10 C4 C3
|
|
BOND C4 C5 H102 C10 C7 C10 C7 C5
|
|
BOND C3 C2 C10 N11 C5 C6 C2 H2
|
|
BOND C2 C1 C6 C1 C6 H6 C1 H1
|
|
BOND N11 H111 N11 H112
|
|
IC C8 C4 *N9 H9 1.3878 110.89 179.87 122.58 1.0088
|
|
IC C4 N9 C8 C7 1.3717 110.89 -0.63 107.85 1.3711
|
|
IC C7 N9 *C8 H8 1.3711 107.85 -179.59 124.20 1.0849
|
|
IC H9 N9 C4 C5 1.0088 122.58 -179.77 106.28 1.4029
|
|
IC C5 N9 *C4 C3 1.4029 106.28 -179.68 132.65 1.3845
|
|
IC C7 C4 *C5 C6 1.4386 107.88 -179.97 119.73 1.3925
|
|
IC C4 C5 C6 C1 1.4029 119.73 0.16 119.67 1.4014
|
|
IC C1 C5 *C6 H6 1.4014 119.67 -179.00 118.89 1.0811
|
|
IC C5 C6 C1 C2 1.3925 119.67 0.04 120.15 1.4018
|
|
IC C2 C6 *C1 H1 1.4018 120.15 -179.77 119.88 1.0827
|
|
IC C3 C1 *C2 H2 1.4017 120.06 -179.70 119.81 1.0831
|
|
IC C2 C4 *C3 H3 1.4017 119.32 -179.90 119.70 1.0782
|
|
IC C5 C8 *C7 C10 1.4386 107.10 176.58 127.93 1.5092
|
|
IC C8 C7 C10 N11 1.3711 127.93 122.70 110.12 1.4841
|
|
IC N11 C7 *C10 H101 1.4841 110.12 -121.77 109.92 1.1140
|
|
IC H101 C7 *C10 H102 1.1140 109.92 -117.74 108.62 1.1147
|
|
IC C7 C10 N11 H111 1.5092 110.12 -54.10 112.42 1.0157
|
|
IC H111 C10 *N11 H112 1.0157 112.42 -120.69 113.84 1.0149
|
|
|
|
RESI MEBZ 0.00 ! C9H10O2, phenylacetate methylester, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115
|
|
ATOM H1 HGR61 0.115
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM H2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
GROUP
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
GROUP
|
|
ATOM C5 CG2R61 -0.00
|
|
ATOM C7 CG321 -0.22
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H73 HGA2 0.09
|
|
ATOM C8 CG2O2 0.90
|
|
ATOM O8 OG2D1 -0.63
|
|
ATOM O9 OG302 -0.49
|
|
ATOM C9 CG331 -0.01
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
BOND O8 C8 H92 C9 H4 C4 H93 C9
|
|
BOND C8 C7 C8 O9 H73 C7 C9 O9
|
|
BOND C9 H91 C7 H71 C7 C5 C4 C3
|
|
BOND C4 C5 H3 C3 C3 C2 C5 C6
|
|
BOND C2 H2 C2 C1 C6 H6 C6 C1
|
|
BOND C1 H1
|
|
IMPR C8 C7 O8 O9
|
|
IC C2 C6 *C1 H1 1.4015 119.95 -179.79 119.98 1.0803
|
|
IC C6 C1 C2 C3 1.4018 119.95 -0.11 120.05 1.4009
|
|
IC C3 C1 *C2 H2 1.4009 120.05 -179.79 119.97 1.0803
|
|
IC C1 C2 C3 C4 1.4015 120.05 0.23 119.93 1.4017
|
|
IC C4 C2 *C3 H3 1.4017 119.93 -179.83 120.07 1.0803
|
|
IC C2 C3 C4 C5 1.4009 119.93 0.08 120.28 1.4035
|
|
IC C5 C3 *C4 H4 1.4035 120.28 -179.53 120.01 1.0798
|
|
IC C5 C1 *C6 H6 1.4040 120.23 179.86 119.89 1.0802
|
|
IC C6 C4 *C5 C7 1.4040 119.56 -178.72 120.13 1.5008
|
|
IC C4 C5 C7 C8 1.4035 120.13 84.50 109.30 1.5138
|
|
IC C8 C5 *C7 H73 1.5138 109.30 119.13 109.81 1.1092
|
|
IC C8 C5 *C7 H71 1.5138 109.30 -120.59 109.67 1.1094
|
|
IC C5 C7 C8 O9 1.5008 109.30 -82.42 110.04 1.3365
|
|
IC O9 C7 *C8 O8 1.3365 110.04 -178.16 124.81 1.2168
|
|
IC C7 C8 O9 C9 1.5138 110.04 -179.76 112.52 1.4380
|
|
IC C8 O9 C9 H92 1.3365 112.52 -179.24 109.71 1.1123
|
|
IC H92 O9 *C9 H93 1.1123 109.71 119.49 110.89 1.1133
|
|
IC H92 O9 *C9 H91 1.1123 109.71 -119.50 110.89 1.1134
|
|
|
|
RESI AMBA 0.00 ! C6H11N1O3, 2-carboxamide-3-methoxy butyraldehyde, yxu
|
|
GROUP
|
|
ATOM C4 CG331 -0.27
|
|
ATOM H41 HGA3 0.09
|
|
ATOM H42 HGA3 0.09
|
|
ATOM H43 HGA3 0.09
|
|
GROUP
|
|
ATOM C5 CG311 0.08
|
|
ATOM H5 HGA1 0.09
|
|
ATOM O5 OG301 -0.34
|
|
ATOM C6 CG331 -0.10
|
|
ATOM H61 HGA3 0.09
|
|
ATOM H62 HGA3 0.09
|
|
ATOM H63 HGA3 0.09
|
|
GROUP
|
|
ATOM C7 CG311 0.18
|
|
ATOM C10 CG2O4 0.20
|
|
ATOM O10 OG2D1 -0.40
|
|
ATOM H10 HGR52 0.09
|
|
ATOM H7 HGA1 0.09
|
|
ATOM N8 NG2S1 -0.47
|
|
ATOM H8 HGP1 0.31
|
|
GROUP
|
|
ATOM C9 CG2O1 0.43
|
|
ATOM O9 OG2D1 -0.51
|
|
ATOM H9 HGR52 0.08
|
|
BOND H5 C5 O9 C9 C4 H43 C4 C5
|
|
BOND C4 H41 C7 C5 C7 N8 C7 H7
|
|
BOND C9 N8 C9 H9 C5 O5 N8 H8
|
|
BOND H61 C6 O5 C6 C6 H62 C6 H63
|
|
BOND C10 C7 O10 C10 H10 C10 C4 H42
|
|
IMPR C9 N8 O9 H9 C10 C7 O10 H10
|
|
IC H43 C5 *C4 H41 1.1084 111.00 120.17 110.48 1.1107
|
|
IC H43 C5 *C4 H42 1.1084 111.00 -119.67 110.53 1.1099
|
|
IC H43 C4 C5 C7 1.1084 111.00 173.87 108.76 1.5203
|
|
IC C7 C4 *C5 O5 1.5203 108.76 119.86 111.02 1.4245
|
|
IC C7 C4 *C5 H5 1.5203 108.76 -118.70 109.13 1.1158
|
|
IC C4 C5 O5 C6 1.5445 111.02 73.19 112.75 1.4228
|
|
IC C5 O5 C6 H61 1.4245 112.75 172.71 108.96 1.1117
|
|
IC H61 O5 *C6 H62 1.1117 108.96 118.85 111.11 1.1112
|
|
IC H61 O5 *C6 H63 1.1117 108.96 -119.10 110.77 1.1119
|
|
IC C4 C5 C7 N8 1.5445 108.76 69.16 113.27 1.4441
|
|
IC N8 C5 *C7 C10 1.4441 113.27 119.59 107.01 1.5063
|
|
IC N8 C5 *C7 H7 1.4441 113.27 -123.34 109.55 1.1139
|
|
IC C5 C7 C10 O10 1.5203 107.01 107.28 125.35 1.2150
|
|
IC O10 C7 *C10 H10 1.2150 125.35 -179.83 116.01 1.1098
|
|
IC C5 C7 N8 C9 1.5203 113.27 -168.46 124.32 1.3325
|
|
IC C9 C7 *N8 H8 1.3325 124.32 -177.54 116.94 0.9959
|
|
IC C7 N8 C9 O9 1.4441 124.32 179.97 121.00 1.2234
|
|
IC O9 N8 *C9 H9 1.2234 121.00 179.84 113.33 1.0959
|
|
|
|
|
|
RESI DMPU 0.00 ! C9H12N2O1, N1,N2-dimethyl-N1-phenylurea, yxu
|
|
GROUP
|
|
ATOM C1 CG2R61 -0.115 ! H101 O7 H92
|
|
ATOM H1 HGR61 0.115 ! \ || /
|
|
GROUP ! H102-C10 C7 C9-H91
|
|
ATOM C2 CG2R61 -0.115 ! / \ / \ / \
|
|
ATOM H2 HGR61 0.115 ! H103 N6 N8 H93
|
|
GROUP ! | |
|
|
ATOM C3 CG2R61 -0.115 ! | H8
|
|
ATOM H3 HGR61 0.115 ! C6
|
|
GROUP ! // \
|
|
ATOM C4 CG2R61 -0.115 ! C1 C5
|
|
ATOM H4 HGR61 0.115 ! | ||
|
|
GROUP ! C2 C4
|
|
ATOM C5 CG2R61 -0.115 ! \\ /
|
|
ATOM H5 HGR61 0.115 ! C3
|
|
GROUP
|
|
ATOM C6 CG2R61 0.220
|
|
ATOM N6 NG2S0 -0.49
|
|
ATOM C7 CG2O6 0.49
|
|
ATOM O7 OG2D1 -0.48
|
|
ATOM N8 NG2S1 -0.44
|
|
ATOM H8 HGP1 0.30
|
|
ATOM C9 CG331 -0.06
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
ATOM C10 CG331 -0.08
|
|
ATOM H101 HGA3 0.09
|
|
ATOM H102 HGA3 0.09
|
|
ATOM H103 HGA3 0.09
|
|
BOND C1 C2 C1 C6 C1 H1 C2 C3
|
|
BOND C2 H2 C3 C4 C3 H3 C6 N6
|
|
BOND C4 C5 C4 H4 C5 C6 C5 H5
|
|
BOND N6 C7 N6 C10 C7 O7 C7 N8
|
|
BOND N8 H8 N8 C9 C9 H91 C9 H92
|
|
BOND C10 H101 C10 H102 C10 H103 C9 H93
|
|
IC C2 C6 *C1 H1 1.4018 121.16 177.19 120.21 1.0772
|
|
IC C6 C1 C2 C3 1.4078 121.16 -0.79 119.90 1.3988
|
|
IC C3 C1 *C2 H2 1.3988 119.90 179.87 120.13 1.0808
|
|
IC C1 C2 C3 C4 1.4018 119.90 0.18 119.92 1.3991
|
|
IC C4 C2 *C3 H3 1.3991 119.92 179.93 120.11 1.0808
|
|
IC C2 C3 C4 C5 1.3988 119.92 0.08 119.79 1.4012
|
|
IC C5 C3 *C4 H4 1.4012 119.79 -179.89 120.24 1.0804
|
|
IC C6 C4 *C5 H5 1.4079 121.29 -178.70 118.92 1.0788
|
|
IC C5 C1 *C6 N6 1.4079 117.93 177.10 119.14 1.4415
|
|
IC C1 C6 N6 C7 1.4078 119.14 146.18 119.61 1.3786
|
|
IC C7 C6 *N6 C10 1.3786 119.61 -177.21 119.32 1.4667
|
|
IC C6 N6 C7 N8 1.4415 119.61 -170.34 111.78 1.3633
|
|
IC N8 N6 *C7 O7 1.3633 111.78 164.56 126.38 1.2253
|
|
IC N6 C7 N8 C9 1.3786 111.78 174.02 121.02 1.4412
|
|
IC C9 C7 *N8 H8 1.4412 121.02 -158.33 116.36 0.9897
|
|
IC C7 N8 C9 H91 1.3633 121.02 177.93 110.59 1.1121
|
|
IC H91 N8 *C9 H92 1.1121 110.59 120.33 110.52 1.1137
|
|
IC H91 N8 *C9 H93 1.1121 110.59 -120.05 110.46 1.1138
|
|
IC C6 N6 C10 H101 1.4415 119.32 -136.07 109.40 1.1134
|
|
IC H101 N6 *C10 H102 1.1134 109.40 117.17 109.54 1.1127
|
|
IC H101 N6 *C10 H103 1.1134 109.40 -122.41 108.35 1.1120
|
|
|
|
RESI MMAM 1.00 ! C2H8N1, dimethylammonium, yxu
|
|
GROUP
|
|
ATOM C1 CG334 0.11 ! H11
|
|
ATOM H11 HGA3 0.09 ! |
|
|
ATOM H12 HGA3 0.09 ! H12-C1-H13
|
|
ATOM H13 HGA3 0.09 ! |(+)
|
|
ATOM N NG3P2 -0.52 ! HN1-N-HN2
|
|
ATOM HN1 HGP2 0.38 ! |
|
|
ATOM HN2 HGP2 0.38 ! H21-C2-H22
|
|
ATOM C2 CG334 0.11 ! |
|
|
ATOM H21 HGA3 0.09 ! H23
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
BOND N HN1 N HN2 N C1 N C2
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IC H11 N *C1 H12 1.1104 107.35 120.00 107.37 1.1110
|
|
IC H11 N *C1 H13 1.1104 107.35 -120.04 107.32 1.1107
|
|
IC H11 C1 N C2 1.1104 107.35 60.02 114.57 1.5065
|
|
IC C2 C1 *N HN1 1.5065 114.57 -123.15 109.32 1.0143
|
|
IC HN1 C1 *N HN2 1.0143 109.32 -113.74 109.34 1.0142
|
|
IC C1 N C2 H21 1.5070 114.57 -60.02 107.32 1.1110
|
|
IC H21 N *C2 H22 1.1110 107.32 120.03 107.31 1.1106
|
|
IC H21 N *C2 H23 1.1110 107.32 -119.98 107.36 1.1110
|
|
|
|
RESI ALAI 0.00 ! C3H7N1O2, zwitterionic alanine, yxu
|
|
GROUP
|
|
ATOM C7 CG331 -0.27
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
ATOM C8 CG314 0.16
|
|
ATOM H8 HGA1 0.11
|
|
ATOM N9 NG3P3 -0.35
|
|
ATOM H91 HGP2 0.30
|
|
ATOM H92 HGP2 0.30
|
|
ATOM H93 HGP2 0.30
|
|
ATOM C10 CG2O3 0.32
|
|
ATOM O11 OG2D2 -0.57
|
|
ATOM O12 OG2D2 -0.57
|
|
BOND C7 H71 C7 H72 C7 H73 C7 C8
|
|
BOND C8 H8 C8 N9 C8 C10 N9 H91
|
|
BOND N9 H92 N9 H93 C10 O11 C10 O12
|
|
IC H71 C8 *C7 H72 1.1116 111.09 122.39 111.61 1.1097
|
|
IC H71 C8 *C7 H73 1.1116 111.09 -118.30 109.28 1.1136
|
|
IC H71 C7 C8 C10 1.1116 111.09 59.76 111.38 1.5452
|
|
IC C10 C7 *C8 N9 1.5452 111.38 -122.88 108.51 1.4916
|
|
IC N9 C7 *C8 H8 1.4916 108.51 -119.02 110.09 1.1131
|
|
IC C7 C8 N9 H91 1.5438 108.51 144.50 102.73 1.0502
|
|
IC H91 C8 *N9 H92 1.0502 102.73 120.24 112.44 1.0333
|
|
IC H91 C8 *N9 H93 1.0502 102.73 -114.64 108.70 1.0363
|
|
IC C7 C8 C10 O11 1.5438 111.38 -127.71 116.02 1.2627
|
|
IC O11 C8 *C10 O12 1.2627 116.02 -167.33 114.69 1.2541
|
|
|
|
RESI MHPO 0.00 ! C1H4O2, methyl hydrogen peroxide, yxu
|
|
GROUP
|
|
ATOM C1 CG331 -0.01
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM O2 OG301 -0.25
|
|
ATOM O3 OG311 -0.44
|
|
ATOM H3 HGP1 0.43
|
|
BOND C1 H11 C1 H12 C1 H13 C1 O2
|
|
BOND O2 O3 O3 H3
|
|
IC H11 O2 *C1 H12 1.1106 109.10 119.48 110.42 1.1117
|
|
IC H11 O2 *C1 H13 1.1106 109.10 -119.48 110.42 1.1117
|
|
IC H11 C1 O2 O3 1.1106 109.10 180.00 105.01 1.4633
|
|
IC C1 O2 O3 H3 1.4190 105.01 180.00 98.86 0.9621
|
|
|
|
RESI 7DNG 0.00 ! C6H6N4O1, 7-deazaguanine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.31 ! O6
|
|
ATOM H9 HGP1 0.35 ! ||
|
|
ATOM C8 CG2R51 0.06 ! C6 H7
|
|
ATOM H8 HGR52 0.08 ! / \ /
|
|
ATOM C7 CG2R51 -0.27 ! H1-N1 C5--C7\\
|
|
ATOM H7 HGR51 0.13 ! | || C8-H8
|
|
ATOM C5 CG2RC0 -0.06 ! C2 C4--N9/
|
|
ATOM C6 CG2R63 0.42 ! / \\ /
|
|
ATOM O6 OG2D4 -0.52 ! H21-N2 N3
|
|
ATOM N1 NG2R61 -0.38 ! |
|
|
ATOM H1 HGP1 0.30 ! H22
|
|
ATOM C2 CG2R64 0.65
|
|
ATOM N2 NG2S3 -0.60
|
|
ATOM H21 HGP4 0.30
|
|
ATOM H22 HGP4 0.30
|
|
ATOM N3 NG2R62 -0.77
|
|
ATOM C4 CG2RC0 0.32
|
|
BOND N9 C8 N9 C4 N9 H9 N3 C4
|
|
BOND C8 H8 C8 C7 C7 H7 C7 C5
|
|
BOND C5 C6 C5 C4 C6 O6 C6 N1
|
|
BOND N1 H1 N1 C2 C2 N2 C2 N3
|
|
BOND N2 H21 N2 H22
|
|
IC C8 C4 *N9 H9 1.3859 111.33 179.47 120.17 1.0048
|
|
IC C4 N9 C8 C7 1.3467 111.33 -3.99 107.67 1.3682
|
|
IC C7 N9 *C8 H8 1.3682 107.67 -179.93 123.16 1.0824
|
|
IC N9 C8 C7 C5 1.3859 107.67 -2.39 107.06 1.4387
|
|
IC C5 C8 *C7 H7 1.4387 107.06 178.52 126.17 1.0796
|
|
IC C4 C7 *C5 C6 1.4185 106.77 159.54 133.85 1.4209
|
|
IC C7 C5 C6 N1 1.4387 133.85 152.35 98.56 1.4018
|
|
IC N1 C5 *C6 O6 1.4018 98.56 180.00 109.95 1.2366
|
|
IC C5 C6 N1 C2 1.4209 98.56 68.92 116.54 1.3861
|
|
IC C2 C6 *N1 H1 1.3861 116.54 -180.00 101.07 1.0006
|
|
IC C6 N1 C2 N2 1.4018 116.54 162.49 114.30 1.3235
|
|
IC N2 N1 *C2 N3 1.3235 114.30 179.10 112.53 1.3623
|
|
IC N1 C2 N2 H21 1.3861 114.30 -33.99 120.90 0.9932
|
|
IC H21 C2 *N2 H22 0.9932 120.90 -165.83 116.51 0.9933
|
|
|
|
RESI NCYP 1.00 ! C5H9N4, 2-methylamino-4-imino pyrimidine, protonated, yxu
|
|
GROUP
|
|
ATOM N1 NG2P1 -0.59
|
|
ATOM H1 HGP2 0.35
|
|
ATOM C2 CG2R64 0.77
|
|
ATOM N2 NG2P1 -0.60
|
|
ATOM H2 HGP2 0.49
|
|
ATOM N3 NG2P1 -0.81
|
|
ATOM H3 HGP2 0.44
|
|
ATOM C4 CG2R64 0.57
|
|
ATOM N4 NG2D1 -0.68
|
|
ATOM H4 HGP1 0.34
|
|
ATOM C5 CG2R61 -0.24
|
|
ATOM H5 HGR61 0.21
|
|
ATOM C6 CG2R61 0.13
|
|
ATOM H6 HGR62 0.20
|
|
ATOM C7 CG334 0.15
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
BOND N1 C2 N1 C6 C2 N2 C2 N3
|
|
BOND N2 H2 N2 C7 N3 H3 N3 C4
|
|
BOND C4 N4 C4 C5 N4 H4 C5 H5
|
|
BOND C6 H6 C5 C6 C7 H71 C7 H72
|
|
BOND C7 H73 N1 H1
|
|
IMPR C2 N1 N2 N3 C4 C5 N4 N3
|
|
IC C6 C2 *N1 H1 1.4047 122.78 -179.75 118.10 0.9935
|
|
IC C6 N1 C2 N3 1.4047 122.78 -0.03 116.91 1.3584
|
|
IC N3 N1 *C2 N2 1.3584 116.91 -180.00 121.40 1.3342
|
|
IC N1 C2 N2 C7 1.3584 121.40 -178.01 122.40 1.4741
|
|
IC C7 C2 *N2 H2 1.4741 122.40 178.38 116.45 0.9938
|
|
IC N1 C2 N3 C4 1.3584 116.91 0.16 125.75 1.4007
|
|
IC C4 C2 *N3 H3 1.4007 125.75 -179.72 121.83 0.9864
|
|
IC C2 N3 C4 N4 1.3584 125.75 180.00 116.81 1.2931
|
|
IC N4 N3 *C4 C5 1.2931 116.81 179.92 115.06 1.4300
|
|
IC N3 C4 N4 H4 1.4007 116.81 179.94 110.84 0.9976
|
|
IC C6 C4 *C5 H5 1.3856 120.79 -179.85 118.16 1.0771
|
|
IC C5 N1 *C6 H6 1.3856 118.71 179.84 118.49 1.0888
|
|
IC C2 N2 C7 H71 1.3342 122.40 178.70 111.00 1.1155
|
|
IC H71 N2 *C7 H72 1.1155 111.00 119.37 111.80 1.1149
|
|
IC H71 N2 *C7 H73 1.1155 111.00 -119.31 111.91 1.1160
|
|
|
|
RESI PNCP 1.00 ! C7H13N4, 2-propylamino-4-imino-pyrimidine, protonated, yxu
|
|
GROUP
|
|
ATOM N1 NG2P1 -0.59
|
|
ATOM H1 HGP2 0.35
|
|
ATOM C2 CG2R64 0.77
|
|
ATOM N2 NG2P1 -0.60
|
|
ATOM H2 HGP2 0.49
|
|
ATOM N3 NG2P1 -0.81
|
|
ATOM H3 HGP2 0.44
|
|
ATOM C4 CG2R64 0.57
|
|
ATOM N4 NG2D1 -0.68
|
|
ATOM H4 HGP1 0.34
|
|
ATOM C5 CG2R61 -0.24
|
|
ATOM H5 HGR61 0.21
|
|
ATOM C6 CG2R61 0.13
|
|
ATOM H6 HGR62 0.20
|
|
ATOM C7 CG324 0.24
|
|
ATOM H71 HGA2 0.09
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM C8 CG321 -0.18
|
|
ATOM H81 HGA2 0.09
|
|
ATOM H82 HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG331 -0.27
|
|
ATOM H91 HGA3 0.09
|
|
ATOM H92 HGA3 0.09
|
|
ATOM H93 HGA3 0.09
|
|
BOND N1 C2 C2 N2 C2 N3 N1 H1
|
|
BOND N1 C6 C9 H91 C9 H92 C9 H93
|
|
BOND N2 H2 N2 C7 N3 H3 N3 C4
|
|
BOND C4 N4 C4 C5 N4 H4 C5 H5
|
|
BOND C5 C6 C6 H6 C7 H71 C7 H72
|
|
BOND C7 C8 C8 H81 C8 H82 C8 C9
|
|
IMPR C2 N1 N2 N3 C4 C5 N4 N3
|
|
IC C6 C2 *N1 H1 1.4051 122.90 179.47 118.12 0.9939
|
|
IC H1 N1 C2 N2 0.9939 118.12 -0.38 120.96 1.3324
|
|
IC N2 N1 *C2 N3 1.3324 120.96 179.89 116.77 1.3590
|
|
IC N1 C2 N2 C7 1.3579 120.96 -178.00 123.14 1.4680
|
|
IC C7 C2 *N2 H2 1.4680 123.14 175.97 116.58 0.9913
|
|
IC N1 C2 N3 C4 1.3579 116.77 0.14 125.78 1.4001
|
|
IC C4 C2 *N3 H3 1.4001 125.78 178.94 121.60 0.9862
|
|
IC C2 N3 C4 N4 1.3590 125.78 179.71 116.83 1.2942
|
|
IC N4 N3 *C4 C5 1.2942 116.83 -179.91 115.13 1.4293
|
|
IC N3 C4 N4 H4 1.4001 116.83 -180.00 110.94 0.9975
|
|
IC C6 C4 *C5 H5 1.3857 120.75 179.99 118.26 1.0767
|
|
IC C5 N1 *C6 H6 1.3857 118.66 -179.84 118.54 1.0884
|
|
IC C2 N2 C7 C8 1.3324 123.14 80.75 109.66 1.5382
|
|
IC C8 N2 *C7 H71 1.5382 109.66 -123.39 112.32 1.1060
|
|
IC H71 N2 *C7 H72 1.1060 112.32 -117.19 109.55 1.1057
|
|
IC N2 C7 C8 C9 1.4680 109.66 179.22 110.99 1.5368
|
|
IC C9 C7 *C8 H81 1.5368 110.99 120.88 110.60 1.1133
|
|
IC H81 C7 *C8 H82 1.1133 110.60 118.65 109.86 1.1136
|
|
IC C7 C8 C9 H91 1.5382 110.99 -179.76 110.34 1.1128
|
|
IC H91 C8 *C9 H92 1.1128 110.34 119.55 111.20 1.1111
|
|
IC H91 C8 *C9 H93 1.1128 110.34 -119.45 111.19 1.1118
|
|
|
|
RESI C34H 1.00 ! C5H9N4, 2-methylamino-4-amino-pyrimidine, protonated, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.75 ! H41 H42
|
|
ATOM H1 HGP1 0.32 ! \ /
|
|
ATOM C2 CG2R64 0.81 ! N4
|
|
ATOM N2 NG311 -0.57 ! ||
|
|
ATOM H2 HGPAM1 0.46 ! C4
|
|
ATOM N3 NG2R62 -0.62 ! / \
|
|
ATOM C4 CG2R64 0.61 ! H5-C5 N3
|
|
ATOM N4 NG2P1 -0.80 ! || ||
|
|
ATOM H41 HGP2 0.38 ! H6-C6 C2 H71
|
|
ATOM H42 HGP2 0.38 ! \ / \ |
|
|
ATOM C5 CG2R61 0.08 ! N1 N2--C7--H73
|
|
ATOM H5 HGR61 0.07 ! | |
|
|
ATOM C6 CG2R61 0.18 ! H2 H72
|
|
ATOM H6 HGR62 0.20
|
|
ATOM C7 CG331 -0.02
|
|
ATOM H71 HGA3 0.09
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
BOND N1 C2 N1 C6 N1 H1 N3 C4
|
|
BOND C2 N2 C2 N3 N2 H2 N2 C7
|
|
BOND C4 N4 C4 C5 N4 H41 N4 H42
|
|
BOND C5 H5 C5 C6 C6 H6 C7 H72
|
|
BOND C7 H71 C7 H73
|
|
IC C6 C2 *N1 H1 1.4103 120.22 -172.93 115.53 1.0076
|
|
IC C6 N1 C2 N3 1.4103 120.22 -2.64 121.47 1.3437
|
|
IC N3 N1 *C2 N2 1.3437 121.47 -176.71 116.68 1.3466
|
|
IC N1 C2 N2 C7 1.3945 116.68 156.69 122.55 1.4836
|
|
IC C7 C2 *N2 H2 1.4836 122.55 -134.62 111.99 1.0125
|
|
IC N1 C2 N3 C4 1.3945 121.47 3.26 117.91 1.3429
|
|
IC C2 N3 C4 N4 1.3437 117.91 178.97 115.17 1.3633
|
|
IC N4 N3 *C4 C5 1.3633 115.17 178.36 125.85 1.4236
|
|
IC N3 C4 N4 H41 1.3429 115.17 -178.33 123.38 0.9957
|
|
IC H41 C4 *N4 H42 0.9957 123.38 177.17 115.67 0.9995
|
|
IC C6 C4 *C5 H5 1.4049 114.86 179.31 122.64 1.0755
|
|
IC C5 N1 *C6 H6 1.4049 119.61 -179.70 119.39 1.0877
|
|
IC C2 N2 C7 H72 1.3466 122.55 170.91 110.78 1.1141
|
|
IC H72 N2 *C7 H71 1.1141 110.78 120.28 111.61 1.1128
|
|
IC H72 N2 *C7 H73 1.1141 110.78 -118.92 111.51 1.1140
|
|
|
|
RESI 2MSU 0.00 ! C5H6N2O1S1, 2-methylthiouracil, yxu
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.60 ! O4
|
|
ATOM H1 HGP1 0.35 ! ||
|
|
ATOM C2 CG2R64 0.41 ! C4
|
|
ATOM S2 SG311 -0.13 ! / \
|
|
ATOM N3 NG2R62 -0.56 ! H5-C5 N3
|
|
ATOM C4 CG2R63 0.53 ! || ||
|
|
ATOM O4 OG2D4 -0.52 ! H6-C6 C2 C20
|
|
ATOM C5 CG2R62 -0.17 ! \ / \ /
|
|
ATOM H5 HGR62 0.10 ! N1 S2
|
|
ATOM C6 CG2R62 0.24 ! |
|
|
ATOM H6 HGR62 0.14 ! H1
|
|
ATOM C20 CG331 -0.06
|
|
ATOM H201 HGA3 0.09
|
|
ATOM H202 HGA3 0.09
|
|
ATOM H203 HGA3 0.09
|
|
BOND N1 C2 N1 C6 N1 H1 S2 C20
|
|
BOND C2 S2 C2 N3 N3 C4
|
|
BOND C4 O4 C4 C5 C5 H5 C5 C6
|
|
BOND C6 H6 C20 H201 C20 H202 C20 H203
|
|
IC C6 C2 *N1 H1 1.3574 120.00 -179.98 116.37 1.0065
|
|
IC C6 N1 C2 N3 1.3574 120.00 -0.05 119.65 1.3495
|
|
IC N3 N1 *C2 S2 1.3495 119.65 179.87 119.71 1.7518
|
|
IC N1 C2 N3 C4 1.3940 119.65 -0.04 121.64 1.3602
|
|
IC C2 N3 C4 O4 1.3495 121.64 -179.90 120.77 1.2291
|
|
IC O4 N3 *C4 C5 1.2291 120.77 -179.97 118.89 1.4323
|
|
IC C6 C4 *C5 H5 1.3624 118.54 179.97 120.38 1.0864
|
|
IC C5 N1 *C6 H6 1.3624 121.28 -179.98 118.09 1.0935
|
|
IC N1 C2 S2 C20 1.3940 119.71 -179.69 97.91 1.8290
|
|
IC C2 S2 C20 H201 1.7518 97.91 179.96 110.56 1.1114
|
|
IC H201 S2 *C20 H202 1.1114 110.56 119.40 111.76 1.1119
|
|
IC H201 S2 *C20 H203 1.1114 110.56 -119.40 111.73 1.1125
|
|
|
|
|
|
!! Withheld because of incorrect atom typing and improper definitions -- Kenno.
|
|
|
|
RESI BK2C 1.00 ! C11H20N5O2, lysidine, yxu
|
|
GROUP
|
|
ATOM N1 NG2P1 -0.24 ! H4
|
|
ATOM C2 CG2R64 0.77 ! \
|
|
ATOM N2 NG2P1 -0.60 ! N4
|
|
ATOM H2 HGP2 0.49 ! ||
|
|
ATOM N3 NG2P1 -0.81 ! C4 H3
|
|
ATOM H3 HGP2 0.44 ! / \ /
|
|
ATOM C4 CG2R64 0.57 ! H5-C5 N3
|
|
ATOM N4 NG2D1 -0.68 ! || |
|
|
ATOM H4 HGP1 0.34 ! H6-C6 C2 H71 H81 H91 H101 H12 O30 (-)
|
|
ATOM C5 CG2R61 -0.24 ! \ / \\(+) | | | | | /
|
|
ATOM H5 HGR61 0.21 ! N1 N2 --C7--C8 --C9 --C10--C12--C13
|
|
ATOM C6 CG2R61 0.13 ! \ | | | | | | \\
|
|
ATOM H6 HGR62 0.20 ! \ H2 H72 H82 H92 H102 | (+) O31
|
|
ATOM C7 CG324 0.24 ! \ N14
|
|
ATOM H71 HGA2 0.09 ! \ / | \
|
|
ATOM H72 HGA2 0.09 ! \ H141 H142 H143
|
|
GROUP
|
|
ATOM C8 CG321 -0.18
|
|
ATOM H81 HGA2 0.09
|
|
ATOM H82 HGA2 0.09
|
|
GROUP
|
|
ATOM C9 CG321 -0.18
|
|
ATOM H91 HGA2 0.09
|
|
ATOM H92 HGA2 0.09
|
|
GROUP
|
|
ATOM C10 CG321 -0.18
|
|
ATOM H101 HGA2 0.09 ! !!!! PATCH 5UHA for the non-ionic tautomer of side chain
|
|
ATOM H102 HGA2 0.09 ! !!!! PATCH K2CN for the neutral base
|
|
GROUP ! !!!! PATCH 34HC for the tautomer of charged base
|
|
ATOM C12 CG314 0.17
|
|
ATOM H12 HGA1 0.11
|
|
ATOM N14 NG3P3 -0.34
|
|
ATOM H141 HGP2 0.30
|
|
ATOM H142 HGP2 0.30
|
|
ATOM H143 HGP2 0.30
|
|
ATOM C13 CG2O3 0.32
|
|
ATOM O30 OG2D2 -0.58
|
|
ATOM O31 OG2D2 -0.58
|
|
GROUP
|
|
ATOM CM CG334 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 N3 C2 N2
|
|
BOND N3 C4 C4 N4 C4 C5 N3 H3
|
|
BOND N4 H4 C5 H5 C5 C6 C6 H6
|
|
BOND N2 H2 N2 C7 C7 H71 C7 H72
|
|
BOND C7 C8 C8 H81 C8 H82 C8 C9
|
|
BOND C9 H91 C9 H92 C9 C10 C10 H101
|
|
BOND C10 H102 C10 C12 C12 H12 C12 C13
|
|
BOND C12 N14 C13 O30 C13 O31 N14 H141
|
|
BOND N14 H142 N14 H143
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 N2 C4 C5 N4 N3 C13 O31 O30 C12
|
|
DONO H4 N4
|
|
DONO H3 N3
|
|
DONO H2 N2
|
|
DONO H141 N14
|
|
DONO H142 N14
|
|
DONO H143 N14
|
|
ACCE O30 C13
|
|
ACCE O31 C13
|
|
IC C6 C2 *N1 CM 1.4045 120.81 -178.87 120.92 1.4824
|
|
IC C6 N1 C2 N2 1.4045 120.81 178.78 122.01 1.3409
|
|
IC N2 N1 *C2 N3 1.3409 122.01 -179.66 117.55 1.3668
|
|
IC N1 C2 N2 C7 1.3832 122.01 -165.23 123.79 1.4680
|
|
IC C7 C2 *N2 H2 1.4680 123.79 164.10 113.28 0.9946
|
|
IC N1 C2 N3 C4 1.3832 117.55 0.68 125.57 1.3998
|
|
IC C4 C2 *N3 H3 1.3998 125.57 -179.50 122.27 0.9872
|
|
IC C2 N3 C4 N4 1.3668 125.57 179.88 116.52 1.2933
|
|
IC N4 N3 *C4 C5 1.2933 116.52 -179.98 115.22 1.4301
|
|
IC N3 C4 N4 H4 1.3998 116.52 -179.71 111.10 0.9979
|
|
IC C6 C4 *C5 H5 1.3868 120.67 -179.87 118.30 1.0772
|
|
IC C5 N1 *C6 H6 1.3868 120.18 179.90 116.36 1.0852
|
|
IC C2 N2 C7 C8 1.3409 123.79 77.02 109.03 1.5379
|
|
IC C8 N2 *C7 H71 1.5379 109.03 -123.07 112.26 1.1057
|
|
IC H71 N2 *C7 H72 1.1057 112.26 -117.30 109.56 1.1051
|
|
IC N2 C7 C8 C9 1.4680 109.03 -177.56 112.56 1.5427
|
|
IC C9 C7 *C8 H81 1.5427 112.56 -121.63 110.19 1.1134
|
|
IC H81 C7 *C8 H82 1.1134 110.19 -118.39 109.91 1.1141
|
|
IC C7 C8 C9 C10 1.5379 112.56 175.50 110.31 1.5404
|
|
IC C10 C8 *C9 H91 1.5404 110.31 -119.29 109.42 1.1147
|
|
IC H91 C8 *C9 H92 1.1147 109.42 -118.67 109.86 1.1119
|
|
IC C8 C9 C10 C12 1.5427 110.31 -175.49 116.53 1.5544
|
|
IC C12 C9 *C10 H101 1.5544 116.53 120.00 106.75 1.1175
|
|
IC H101 C9 *C10 H102 1.1175 106.75 114.76 110.08 1.1134
|
|
IC C9 C10 C12 C13 1.5404 116.53 171.10 109.14 1.5416
|
|
IC C13 C10 *C12 N14 1.5416 109.14 121.33 111.02 1.4953
|
|
IC C13 C10 *C12 H12 1.5416 109.14 -117.33 110.21 1.1119
|
|
IC C10 C12 N14 H141 1.5544 111.02 -121.55 100.94 1.0559
|
|
IC H141 C12 *N14 H142 1.0559 100.94 115.74 111.29 1.0334
|
|
IC H141 C12 *N14 H143 1.0559 100.94 -116.34 112.24 1.0350
|
|
IC C10 C12 C13 O30 1.5544 109.14 120.02 116.73 1.2601
|
|
IC O30 C12 *C13 O31 1.2601 116.73 -179.93 114.86 1.2541
|
|
IC C6 N1 CM HM1 1.4045 118.27 -116.59 111.57 1.1145
|
|
IC HM1 N1 *CM HM2 1.1145 111.57 118.91 112.09 1.1154
|
|
IC HM1 N1 *CM HM3 1.1145 111.57 -122.07 111.78 1.1142
|
|
|
|
RESI BR2C 2.00 ! C10H21N7, agmatidine, AG9 yxu
|
|
GROUP
|
|
ATOM N1 NG2P1 -0.24 ! H4
|
|
ATOM C2 CG2R64 0.77 ! \
|
|
ATOM N2 NG2P1 -0.60 ! N4
|
|
ATOM H2 HGP2 0.49 ! ||
|
|
ATOM N3 NG2P1 -0.81 ! C4 H3
|
|
ATOM H3 HGP2 0.44 ! / \ /
|
|
ATOM C4 CG2R64 0.57 ! H5-C5 N3 H21
|
|
ATOM N4 NG2D1 -0.68 ! || | |
|
|
ATOM H4 HGP1 0.34 ! H6-C6 C2 H71 HB1 HG1 HD1 HE NH2--H22
|
|
ATOM C5 CG2R61 -0.24 ! \ / \\(+) | | | | | /
|
|
ATOM H5 HGR61 0.21 ! N1 N2 --C7 --CB --CG --CD --NE --CZ
|
|
ATOM C6 CG2R61 0.13 ! \ | | | | | (+)\\
|
|
ATOM H6 HGR62 0.20 ! \ H2 H72 HB2 HG2 HD2 NH1--H11
|
|
ATOM C7 CG324 0.24 ! \ |
|
|
ATOM H71 HGA2 0.09 ! \ H12
|
|
ATOM H72 HGA2 0.09
|
|
GROUP
|
|
ATOM CB CG321 -0.18
|
|
ATOM HB1 HGA2 0.09
|
|
ATOM HB2 HGA2 0.09
|
|
GROUP
|
|
ATOM CG CG321 -0.18
|
|
ATOM HG1 HGA2 0.09
|
|
ATOM HG2 HGA2 0.09
|
|
GROUP
|
|
ATOM CD CG324 0.21 ! !! PATCH K2CN for the neutral base
|
|
ATOM HD1 HGA2 0.09 ! !! PATCH 34HC for the tautomer of charged base
|
|
ATOM HD2 HGA2 0.09
|
|
ATOM NE NG2P1 -0.71
|
|
ATOM HE HGP2 0.44
|
|
ATOM CZ CG2N1 0.64
|
|
ATOM NH1 NG2P1 -0.80
|
|
ATOM H11 HGP2 0.46
|
|
ATOM H12 HGP2 0.46
|
|
ATOM NH2 NG2P1 -0.80
|
|
ATOM H21 HGP2 0.46
|
|
ATOM H22 HGP2 0.46
|
|
GROUP
|
|
ATOM CM CG334 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N1 C2 N1 C6 C2 N3 C2 N2
|
|
BOND N3 C4 C4 N4 C4 C5 N4 H4
|
|
BOND C5 H5 C5 C6 C6 H6 N3 H3
|
|
BOND N2 H2 N2 C7 C7 H71 C7 H72
|
|
BOND C7 CB CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG CD CD HD1
|
|
BOND CD HD2 CD NE NE HE NE CZ
|
|
BOND CZ NH1 CZ NH2 NH1 H11 NH1 H12
|
|
BOND NH2 H21 NH2 H22
|
|
BOND CM N1
|
|
IMPR C2 N1 N3 N2 C4 C5 N4 N3 CZ NE NH1 NH2
|
|
DONO H4 N4
|
|
DONO H3 N3
|
|
DONO H2 N2
|
|
DONO H11 NH1
|
|
DONO H12 NH1
|
|
DONO H21 NH2
|
|
DONO H22 NH2
|
|
DONO HE NE
|
|
IC C6 C2 *N1 CM 1.4055 120.76 179.50 120.91 1.4822
|
|
IC C6 N1 C2 N2 1.4055 120.76 -179.16 122.11 1.3426
|
|
IC N2 N1 *C2 N3 1.3426 122.11 -179.95 117.65 1.3664
|
|
IC N1 C2 N2 C7 1.3825 122.11 175.60 124.50 1.4691
|
|
IC C7 C2 *N2 H2 1.4691 124.50 -173.87 113.38 0.9968
|
|
IC N1 C2 N3 C4 1.3825 117.65 -0.27 125.52 1.3995
|
|
IC C4 C2 *N3 H3 1.3995 125.52 -178.13 122.51 0.9855
|
|
IC C2 N3 C4 N4 1.3664 125.52 179.43 116.26 1.2930
|
|
IC N4 N3 *C4 C5 1.2930 116.26 -179.78 115.29 1.4288
|
|
IC N3 C4 N4 H4 1.3995 116.26 179.80 110.81 0.9993
|
|
IC C6 C4 *C5 H5 1.3883 120.65 -179.92 118.45 1.0772
|
|
IC C5 N1 *C6 H6 1.3883 120.13 -179.61 116.44 1.0850
|
|
IC C2 N2 C7 CB 1.3426 124.50 83.99 110.02 1.5462
|
|
IC CB N2 *C7 H71 1.5462 110.02 -123.61 111.92 1.1054
|
|
IC H71 N2 *C7 H72 1.1054 111.92 -116.72 109.26 1.1057
|
|
IC N2 C7 CB CG 1.4691 110.02 -179.84 111.78 1.5505
|
|
IC CG C7 *CB HB1 1.5505 111.78 -121.14 109.31 1.1126
|
|
IC HB1 C7 *CB HB2 1.1126 109.31 -118.00 109.73 1.1131
|
|
IC C7 CB CG CD 1.5462 111.78 177.89 111.85 1.5433
|
|
IC CD CB *CG HG1 1.5433 111.85 -120.55 108.94 1.1145
|
|
IC HG1 CB *CG HG2 1.1145 108.94 -117.90 109.75 1.1127
|
|
IC CB CG CD NE 1.5505 111.85 -175.46 109.09 1.4699
|
|
IC NE CG *CD HD1 1.4699 109.09 -125.31 110.78 1.1044
|
|
IC HD1 CG *CD HD2 1.1044 110.78 -115.94 109.15 1.1069
|
|
IC CG CD NE CZ 1.5433 109.09 -100.67 126.32 1.3431
|
|
IC CZ CD *NE HE 1.3431 126.32 -176.72 118.30 0.9955
|
|
IC CD NE CZ NH1 1.4699 126.32 -177.99 119.15 1.3327
|
|
IC NH1 NE *CZ NH2 1.3327 119.15 179.78 122.41 1.3295
|
|
IC NE CZ NH1 H11 1.3431 119.15 179.17 119.77 0.9936
|
|
IC H11 CZ *NH1 H12 0.9936 119.77 -177.97 120.37 0.9926
|
|
IC NE CZ NH2 H21 1.3431 122.41 -177.81 119.51 0.9931
|
|
IC H21 CZ *NH2 H22 0.9931 119.51 175.40 119.17 0.9883
|
|
IC C6 N1 CM HM1 1.4055 118.33 -120.52 111.83 1.1146
|
|
IC HM1 N1 *CM HM2 1.1146 111.83 118.89 112.04 1.1166
|
|
IC HM1 N1 *CM HM3 1.1146 111.83 -122.24 111.74 1.1144
|
|
|
|
RESI MDMP 0.00 ! C7H10N2O2, 1,3,5-trimethyl-pseudouracil, yxu
|
|
GROUP
|
|
ATOM C5 CG2R62 -0.20 ! H11 O2 H31
|
|
ATOM C4 CG2R63 0.74 ! \ || /
|
|
ATOM O4 OG2D4 -0.52 ! H12-C1 C2 C3-H32
|
|
ATOM N3 NG2R61 -0.44 ! / \ / \ / \
|
|
ATOM C2 CG2R63 0.86 ! H13 N1 N3 H33
|
|
ATOM O2 OG2D4 -0.53 ! | |
|
|
ATOM N1 NG2R61 -0.33 ! H6-C6 C4
|
|
ATOM C6 CG2R62 0.02 ! \ / \\
|
|
ATOM H6 HGR62 0.19 ! C5 O4
|
|
ATOM C1 CG331 -0.15 ! |
|
|
ATOM H11 HGA3 0.09 ! CM
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C3 CG331 -0.18
|
|
ATOM H31 HGA3 0.09
|
|
ATOM H32 HGA3 0.09
|
|
ATOM H33 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND C5 C4 C5 C6 C5 CM C6 H6
|
|
BOND C4 O4 C4 N3 N3 C2 N3 C3
|
|
BOND C2 O2 C2 N1 N1 C6 N1 C1
|
|
BOND C1 H11 C1 H12 C1 H13 C3 H33
|
|
BOND C3 H31 C3 H32
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
IC C4 C6 *C5 CM 1.4674 115.05 179.48 118.21 1.5009
|
|
IC C6 C5 C4 N3 1.3809 115.05 -43.05 110.53 1.4072
|
|
IC N3 C5 *C4 O4 1.4072 110.53 179.41 119.55 1.2318
|
|
IC C5 C4 N3 C2 1.4674 110.53 62.95 107.48 1.4040
|
|
IC C2 C4 *N3 C3 1.4040 107.48 -179.09 107.99 1.4957
|
|
IC C4 N3 C2 N1 1.4072 107.48 -60.32 114.50 1.4270
|
|
IC N1 N3 *C2 O2 1.4270 114.50 179.13 121.48 1.2318
|
|
IC N1 C5 *C6 H6 1.3820 121.55 179.90 120.70 1.0934
|
|
IC C6 C2 *N1 C1 1.3820 115.53 179.40 118.28 1.4739
|
|
IC C2 N1 C1 H11 1.4270 118.28 174.05 112.18 1.1142
|
|
IC H11 N1 *C1 H12 1.1142 112.18 120.65 111.29 1.1154
|
|
IC H11 N1 *C1 H13 1.1142 112.18 -119.91 111.31 1.1154
|
|
IC C4 N3 C3 H33 1.4072 107.99 -175.67 109.89 1.1170
|
|
IC H33 N3 *C3 H31 1.1170 109.89 116.24 110.97 1.1161
|
|
IC H33 N3 *C3 H32 1.1170 109.89 -120.83 117.02 1.1128
|
|
IC C6 C5 CM HM1 1.3809 118.21 45.38 111.63 1.1123
|
|
IC HM1 C5 *CM HM2 1.1123 111.63 120.08 111.06 1.1135
|
|
IC HM1 C5 *CM HM3 1.1123 111.63 -120.51 110.67 1.1143
|
|
|
|
RESI BM2G 0.00 ! C8H11N5O1, N2,N2-dimethylguanine, DMG 12/19, yxu
|
|
GROUP
|
|
ATOM N9 NG2R51 -0.01 ! O6
|
|
ATOM C8 CG2R53 0.33 ! ||
|
|
ATOM H8 HGR52 0.10 ! C6
|
|
ATOM N7 NG2R50 -0.65 ! / \
|
|
ATOM C5 CG2RC0 0.01 ! H1-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.49 ! | || C8-H8
|
|
ATOM O6 OG2D4 -0.50 ! H21 C2 C4--N9/
|
|
ATOM N1 NG2R61 -0.45 ! \ / \\ / \
|
|
ATOM H1 HGP1 0.33 ! H22-CM2-N2 N3 \
|
|
ATOM C4 CG2RC0 0.34 ! / | \
|
|
GROUP ! H23 CM1 \
|
|
ATOM C2 CG2R64 0.71 ! / | \ \
|
|
ATOM N2 NG301 -0.36 ! H11 H12 H13 \
|
|
ATOM N3 NG2R62 -0.62 ! \
|
|
ATOM CM1 CG331 -0.13
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM CM2 CG331 -0.13
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG331 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 C5 C6 C5 C4 C6 O6
|
|
BOND C6 N1 N1 C2 N1 H1 C2 N2
|
|
BOND C2 N3 N2 CM2 N2 CM1 N3 C4
|
|
BOND CM2 H21 CM2 H22 CM2 H23 CM1 H11
|
|
BOND CM1 H12 CM1 H13
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2
|
|
DONO H1 N1
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
ACCE N7
|
|
IC C8 C4 *N9 CM 1.3801 105.90 -180.00 126.28 1.4709
|
|
IC C4 N9 C8 N7 1.3796 105.90 0.01 113.70 1.3245
|
|
IC N7 N9 *C8 H8 1.3245 113.70 -179.95 121.84 1.0912
|
|
IC N9 C8 N7 C5 1.3801 113.70 -0.03 104.44 1.3902
|
|
IC C4 N7 *C5 C6 1.4098 109.98 179.95 131.04 1.4172
|
|
IC N7 C5 C6 N1 1.3902 131.04 -179.59 112.46 1.3781
|
|
IC N1 C5 *C6 O6 1.3781 112.46 -179.90 130.61 1.2301
|
|
IC C5 C6 N1 C2 1.4172 112.46 0.78 127.16 1.3822
|
|
IC C2 C6 *N1 H1 1.3822 127.16 179.49 115.09 0.9975
|
|
IC C6 N1 C2 N2 1.3781 127.16 -177.68 117.92 1.3730
|
|
IC N2 N1 *C2 N3 1.3730 117.92 175.25 119.73 1.3567
|
|
IC N1 C2 N2 CM2 1.3822 117.92 -27.56 122.17 1.4625
|
|
IC CM2 C2 *N2 CM1 1.4625 122.17 -169.47 120.99 1.4619
|
|
IC C2 N2 CM1 H11 1.3730 120.99 -166.95 111.43 1.1128
|
|
IC H11 N2 *CM1 H12 1.1128 111.43 119.56 111.55 1.1146
|
|
IC H11 N2 *CM1 H13 1.1128 111.43 -120.19 111.04 1.1134
|
|
IC C2 N2 CM2 H21 1.3730 122.17 -158.71 111.05 1.1133
|
|
IC H21 N2 *CM2 H22 1.1133 111.05 119.20 111.96 1.1130
|
|
IC H21 N2 *CM2 H23 1.1133 111.05 -119.27 111.09 1.1138
|
|
IC C4 N9 CM HM1 1.3796 126.28 -59.27 110.11 1.1114
|
|
IC HM1 N9 *CM HM2 1.1114 110.11 118.88 110.14 1.1125
|
|
IC HM1 N9 *CM HM3 1.1114 110.11 -120.62 112.16 1.1115
|
|
|
|
RESI BN2G 1.00 ! C9H14N5O1, N2,N2,7-trimethylguanine, yxu
|
|
GROUP
|
|
ATOM N9 NG2R52 -0.09 ! O6 H71 H72
|
|
ATOM C8 CG2R53 0.41 ! || \ /
|
|
ATOM H8 HGR53 0.13 ! C6 C7-H73
|
|
ATOM N7 NG2R52 -0.39 ! / \ (+)/
|
|
ATOM C5 CG2RC0 0.13 ! H1-N1 C5--N7\\
|
|
ATOM C6 CG2R63 0.58 ! | || C8-H8
|
|
ATOM O6 OG2D4 -0.46 ! H21 C2 C4--N9/
|
|
ATOM N1 NG2R61 -0.31 ! \ / \\ / \
|
|
ATOM H1 HGP1 0.23 ! H22-C20-N2 N3 \
|
|
ATOM C2 CG2R64 0.73 ! / | \
|
|
ATOM N3 NG2R62 -0.53 ! H23 C10 \
|
|
ATOM C4 CG2RC0 0.20 ! / | \ \
|
|
ATOM C7 CG334 0.10 ! H11 H12 H13 \
|
|
ATOM H71 HGA3 0.09 ! \
|
|
ATOM H72 HGA3 0.09
|
|
ATOM H73 HGA3 0.09
|
|
GROUP
|
|
ATOM N2 NG301 -0.30
|
|
ATOM C10 CG331 -0.12
|
|
ATOM H11 HGA3 0.09
|
|
ATOM H12 HGA3 0.09
|
|
ATOM H13 HGA3 0.09
|
|
ATOM C20 CG331 -0.12
|
|
ATOM H21 HGA3 0.09
|
|
ATOM H22 HGA3 0.09
|
|
ATOM H23 HGA3 0.09
|
|
GROUP
|
|
ATOM CM CG334 -0.27
|
|
ATOM HM1 HGA3 0.09
|
|
ATOM HM2 HGA3 0.09
|
|
ATOM HM3 HGA3 0.09
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND N9 C8 N9 C4 C8 N7 C8 H8
|
|
BOND N7 C5 N7 C7 C5 C6 C5 C4
|
|
BOND C6 O6 C6 N1 N1 C2 N1 H1
|
|
BOND C2 N2 C2 N3 N2 C20 N2 C10
|
|
BOND N3 C4 C20 H21 C20 H22 C20 H23
|
|
BOND C10 H11 C10 H12 C10 H13 C7 H71
|
|
BOND C7 H72 C7 H73
|
|
BOND CM N9
|
|
IMPR C6 C5 N1 O6 C2 N1 N3 N2
|
|
DONO H1 N1
|
|
ACCE O6 C6
|
|
ACCE N3
|
|
IC C8 C4 *N9 CM 1.3335 109.12 -179.70 125.02 1.4789
|
|
IC C4 N9 C8 N7 1.3842 109.12 -0.21 109.92 1.3358
|
|
IC N7 N9 *C8 H8 1.3358 109.92 -179.89 124.35 1.0721
|
|
IC N9 C8 N7 C5 1.3335 109.92 0.09 107.85 1.3967
|
|
IC C5 C8 *N7 C7 1.3967 107.85 179.83 126.37 1.4811
|
|
IC C4 N7 *C5 C6 1.3931 107.00 -179.93 132.55 1.4127
|
|
IC N7 C5 C6 N1 1.3967 132.55 -179.97 112.38 1.3875
|
|
IC N1 C5 *C6 O6 1.3875 112.38 179.78 128.93 1.2290
|
|
IC C5 C6 N1 C2 1.4127 112.38 -0.94 126.30 1.3927
|
|
IC C2 C6 *N1 H1 1.3927 126.30 -179.12 116.39 1.0041
|
|
IC C6 N1 C2 N2 1.3875 126.30 177.48 118.55 1.3741
|
|
IC N2 N1 *C2 N3 1.3741 118.55 -175.42 119.17 1.3649
|
|
IC C8 N7 C7 H71 1.3358 126.37 -123.05 109.21 1.1133
|
|
IC H71 N7 *C7 H72 1.1133 109.21 120.45 111.21 1.1131
|
|
IC H71 N7 *C7 H73 1.1133 109.21 -118.91 109.14 1.1134
|
|
IC N1 C2 N2 C20 1.3927 118.55 25.13 122.15 1.4625
|
|
IC C20 C2 *N2 C10 1.4625 122.15 169.57 121.26 1.4621
|
|
IC C2 N2 C10 H11 1.3741 121.26 165.74 111.39 1.1135
|
|
IC H11 N2 *C10 H12 1.1135 111.39 119.81 111.17 1.1137
|
|
IC H11 N2 *C10 H13 1.1135 111.39 -119.42 112.01 1.1138
|
|
IC C2 N2 C20 H21 1.3741 122.15 161.49 111.09 1.1146
|
|
IC H21 N2 *C20 H22 1.1146 111.09 118.98 111.38 1.1141
|
|
IC H21 N2 *C20 H23 1.1146 111.09 -119.04 112.19 1.1128
|
|
IC C4 N9 CM HM1 1.3842 125.02 179.92 111.34 1.1124
|
|
IC HM1 N9 *CM HM2 1.1124 111.34 120.77 108.90 1.1127
|
|
IC HM1 N9 *CM HM3 1.1124 111.34 -120.58 108.79 1.1137
|
|
|
|
!
|
|
! flavin
|
|
!
|
|
|
|
RESI FLMO 0.00 ! C13H12N4O2, lumiflavin, oxidized state
|
|
GROUP
|
|
ATOM N1 NG2D1 -0.598 ! O4 H6 H71
|
|
ATOM C2 CG2O6 0.691 ! || | |
|
|
ATOM O2 OG2D1 -0.506 ! H3 C4 N5 C6 C7M-H72
|
|
ATOM N3 NG2S1 -0.508 ! \ / \ // \ // \ / |
|
|
ATOM H3 HGP1 0.338 ! N3 C4A C5A C7 H73
|
|
ATOM C4 CG2O1 0.341 ! | | | ||
|
|
ATOM O4 OG2D1 -0.419 ! C2 C10 C9A C8 H81
|
|
ATOM C4A CG2R61 0.336 ! // \ // \ / \\ / \ |
|
|
ATOM N5 NG2R60 -0.505 ! O2 N1 N10 C9 C8M-H82
|
|
ATOM C5A CG2R61 0.200 ! | | |
|
|
ATOM C6 CG2R61 -0.229 ! | H9 H83
|
|
ATOM H6 HGR61 0.185 ! H1'-C1'-H1''
|
|
ATOM C7 CG2R61 0.056 ! |
|
|
ATOM C7M CG331 -0.251 ! H1T
|
|
ATOM H71 HGA3 0.090 !
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
ATOM C8 CG2R61 0.065
|
|
ATOM C8M CG331 -0.231
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
ATOM C9 CG2R61 -0.271
|
|
ATOM H9 HGR61 0.134
|
|
ATOM C9A CG2R61 0.284
|
|
ATOM N10 NG2R61 -0.391
|
|
ATOM C10 CG2R64 0.506
|
|
ATOM C1' CG331 -0.037
|
|
ATOM H1' HGA3 0.090
|
|
ATOM H1'' HGA3 0.090
|
|
ATOM H1T HGA3 0.090
|
|
|
|
BOND N1 C2 N1 C10
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4
|
|
BOND C4 O4 C4 C4A
|
|
BOND C4A N5 C4A C10
|
|
BOND N5 C5A
|
|
BOND C5A C6 C5A C9A
|
|
BOND C6 H6 C6 C7
|
|
BOND C7 C7M C7 C8
|
|
BOND C7M H71 C7M H72 C7M H73
|
|
BOND C8 C8M C8 C9
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND C9 H9 C9 C9A
|
|
BOND C9A N10
|
|
BOND N10 C10 N10 C1'
|
|
BOND C1' H1' C1' H1'' C1' H1T
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C4A N3 O4
|
|
|
|
IC C10 N1 C2 N3 1.3126 118.88 0.05 117.70 1.4156
|
|
IC N3 N1 *C2 O2 1.4156 117.70 179.95 123.28 1.2228
|
|
IC N1 C2 N3 C4 1.3871 117.70 -0.11 128.43 1.3782
|
|
IC C4 C2 *N3 H3 1.3782 128.43 -179.90 115.08 1.0179
|
|
IC C2 N3 C4 C4A 1.4156 128.43 0.10 112.20 1.4996
|
|
IC C4A N3 *C4 O4 1.4996 112.20 179.96 123.59 1.2239
|
|
IC C10 C4 *C4A N5 1.4598 116.90 180.00 117.58 1.3074
|
|
IC C4 C4A N5 C5A 1.4996 117.58 180.00 117.09 1.3736
|
|
IC C4A N5 C5A C9A 1.3074 117.09 0.00 122.36 1.4162
|
|
IC C9A N5 *C5A C6 1.4162 122.36 180.00 118.13 1.4069
|
|
IC N5 C5A C6 C7 1.3736 118.13 180.00 121.49 1.3860
|
|
IC C7 C5A *C6 H6 1.3860 121.49 180.00 116.93 1.0879
|
|
IC C5A C6 C7 C8 1.4069 121.49 0.00 118.84 1.4221
|
|
IC C8 C6 *C7 C7M 1.4221 118.84 180.00 120.55 1.5037
|
|
IC C6 C7 C7M H71 1.3860 120.55 120.15 111.42 1.0957
|
|
IC H71 C7 *C7M H72 1.0957 111.42 -120.15 110.53 1.0922
|
|
IC H71 C7 *C7M H73 1.0957 111.42 119.72 111.38 1.0951
|
|
IC C6 C7 C8 C8M 1.3860 118.84 180.00 120.13 1.5054
|
|
IC C8M C7 *C8 C9 1.5054 120.13 180.00 120.29 1.3914
|
|
IC C7 C8 C8M H81 1.4221 120.13 59.73 111.26 1.0958
|
|
IC H81 C8 *C8M H82 1.0958 111.26 -119.37 111.28 1.0958
|
|
IC H81 C8 *C8M H83 1.0958 111.26 120.27 110.97 1.0929
|
|
IC C9A C8 *C9 H9 1.4062 120.81 180.00 118.70 1.0859
|
|
IC C9 C5A *C9A N10 1.4062 119.07 180.00 118.38 1.3865
|
|
IC C10 C9A *N10 C1' 1.3789 121.51 180.00 119.77 1.4661
|
|
IC C9A N10 C1' H1' 1.3865 119.77 180.00 107.32 1.0883
|
|
IC H1' N10 *C1' H1'' 1.0883 107.32 -119.65 109.47 1.0923
|
|
IC H1' N10 *C1' H1T 1.0883 107.32 119.70 109.46 1.0928
|
|
|
|
RESI FLMR 0.00 ! C13H14N4O2, lumiflavin, fully reduced state
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.446 ! O4 H5 H6 H71
|
|
ATOM H1 HGP1 0.344 ! || | | |
|
|
ATOM C2 CG2R63 0.474 ! H3 C4 N5 C6 C7M-H72
|
|
ATOM O2 OG2D4 -0.504 ! \ / \ / \ // \ / |
|
|
ATOM N3 NG2R61 -0.415 ! N3 C4A C5A C7 H73
|
|
ATOM H3 HGP1 0.332 ! | || | ||
|
|
ATOM C4 CG2R63 0.551 ! C2 C10 C9A C8 H81
|
|
ATOM O4 OG2D4 -0.521 ! // \ / \ / \\ / \ |
|
|
ATOM C4A CG2R62 -0.108 ! O2 N1 N10 C9 C8M-H82
|
|
ATOM N5 NG311 -0.489 ! | | | |
|
|
ATOM H5 HGPAM1 0.344 ! H1 | H9 H83
|
|
ATOM C5A CG2R61 0.124 ! H1'-C1'-H1''
|
|
ATOM C6 CG2R61 -0.235 ! |
|
|
ATOM H6 HGR61 0.171 ! H1T
|
|
ATOM C7 CG2R61 0.051 !
|
|
ATOM C7M CG331 -0.266
|
|
ATOM H71 HGA3 0.090
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
ATOM C8 CG2R61 0.051
|
|
ATOM C8M CG331 -0.275
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
ATOM C9 CG2R61 -0.214
|
|
ATOM H9 HGR61 0.175
|
|
ATOM C9A CG2R61 0.095
|
|
ATOM N10 NG301 -0.444
|
|
ATOM C10 CG2R64 0.490
|
|
ATOM C1' CG331 -0.095
|
|
ATOM H1' HGA3 0.090
|
|
ATOM H1'' HGA3 0.090
|
|
ATOM H1T HGA3 0.090
|
|
|
|
BOND N1 C2 N1 C10 N1 H1
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4
|
|
BOND C4 O4 C4 C4A
|
|
BOND C4A N5 C4A C10
|
|
BOND N5 C5A N5 H5
|
|
BOND C5A C6 C5A C9A
|
|
BOND C6 H6 C6 C7
|
|
BOND C7 C7M C7 C8
|
|
BOND C7M H71 C7M H72 C7M H73
|
|
BOND C8 C8M C8 C9
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND C9 H9 C9 C9A
|
|
BOND C9A N10
|
|
BOND N10 C10 N10 C1'
|
|
BOND C1' H1' C1' H1'' C1' H1T
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C4A N3 O4
|
|
|
|
IC C10 N1 C2 N3 1.3839 123.65 3.28 113.05 1.3837
|
|
IC N3 N1 *C2 O2 1.3837 113.05 179.69 122.60 1.2266
|
|
IC N1 C2 N3 C4 1.3909 113.05 -5.79 128.08 1.4061
|
|
IC C4 C2 *N3 H3 1.4061 128.08 -173.07 115.45 1.0166
|
|
IC C2 N3 C4 C4A 1.3837 128.08 7.16 113.41 1.4359
|
|
IC C4A N3 *C4 O4 1.4359 113.41 177.91 121.62 1.2356
|
|
IC C10 C4 *C4A N5 1.3619 121.06 -178.81 120.31 1.4136
|
|
IC C4 C4A N5 C5A 1.4359 120.31 141.79 112.97 1.4129
|
|
IC C4A N5 C5A C9A 1.4136 112.97 36.44 117.49 1.4081
|
|
IC C9A N5 *C5A C6 1.4081 117.49 176.04 123.18 1.3921
|
|
IC N5 C5A C6 C7 1.4129 123.18 -176.22 121.53 1.4017
|
|
IC C7 C5A *C6 H6 1.4017 121.53 -179.93 118.77 1.0897
|
|
IC C5A C6 C7 C8 1.3921 121.53 -0.47 119.15 1.4042
|
|
IC C8 C6 *C7 C7M 1.4042 119.15 179.59 120.01 1.5061
|
|
IC C6 C7 C7M H71 1.4017 120.01 120.86 111.52 1.0951
|
|
IC H71 C7 *C7M H72 1.0951 111.52 -120.17 110.75 1.0934
|
|
IC H71 C7 *C7M H73 1.0951 111.52 119.72 111.49 1.0956
|
|
IC C6 C7 C8 C8M 1.4017 119.15 -179.53 120.79 1.5066
|
|
IC C8M C7 *C8 C9 1.5066 120.79 179.03 119.36 1.4034
|
|
IC C7 C8 C8M H81 1.4042 120.79 59.69 111.58 1.0953
|
|
IC H81 C8 *C8M H82 1.0953 111.58 -119.72 111.52 1.0959
|
|
IC H81 C8 *C8M H83 1.0953 111.58 120.22 110.80 1.0930
|
|
IC C9A C8 *C9 H9 1.3934 121.13 179.19 118.66 1.0874
|
|
IC C9 C5A *C9A N10 1.3934 119.55 -179.55 117.27 1.4288
|
|
IC C10 C9A *N10 C1' 1.3905 113.73 -152.63 119.49 1.4509
|
|
IC C9A N10 C1' H1' 1.4288 119.49 -165.09 108.94 1.0915
|
|
IC H1' N10 *C1' H1'' 1.0915 108.94 -122.59 113.61 1.1008
|
|
IC H1' N10 *C1' H1T 1.0915 108.94 116.79 108.14 1.0908
|
|
IC C2 C10 *N1 H1 1.3909 123.65 -167.55 121.32 1.0132
|
|
IC C5A C4A *N5 H5 1.4129 112.97 -129.58 110.30 1.0208
|
|
|
|
RESI FLVO 0.00 ! C4H14N4O2, 10-ethyl flavin, oxidized state
|
|
GROUP
|
|
ATOM N1 NG2D1 -0.598 ! O4 H6 H71
|
|
ATOM C2 CG2O6 0.691 ! || | |
|
|
ATOM O2 OG2D1 -0.506 ! H3 C4 N5 C6 C7M-H72
|
|
ATOM N3 NG2S1 -0.508 ! \ / \ // \ // \ / |
|
|
ATOM H3 HGP1 0.338 ! N3 C4A C5A C7 H73
|
|
ATOM C4 CG2O1 0.341 ! | | | ||
|
|
ATOM O4 OG2D1 -0.419 ! C2 C10 C9A C8 H81
|
|
ATOM C4A CG2R61 0.336 ! // \ // \ / \\ / \ |
|
|
ATOM N5 NG2R60 -0.505 ! O2 N1 N10 C9 C8M-H82
|
|
ATOM C5A CG2R61 0.200 ! | | |
|
|
ATOM C6 CG2R61 -0.229 ! | H9 H83
|
|
ATOM H6 HGR61 0.185 ! H1'-C1'-H1''
|
|
ATOM C7 CG2R61 0.056 ! |
|
|
ATOM C7M CG331 -0.251 ! H2'-C2'-H2''
|
|
ATOM H71 HGA3 0.090 ! |
|
|
ATOM H72 HGA3 0.090 ! H2T
|
|
ATOM H73 HGA3 0.090 !
|
|
ATOM C8 CG2R61 0.065
|
|
ATOM C8M CG331 -0.231
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
ATOM C9 CG2R61 -0.271
|
|
ATOM H9 HGR61 0.134
|
|
ATOM C9A CG2R61 0.284
|
|
ATOM N10 NG2R61 -0.391
|
|
ATOM C10 CG2R64 0.506
|
|
ATOM C1' CG321 0.053
|
|
ATOM H1' HGA2 0.090
|
|
ATOM H1'' HGA2 0.090
|
|
GROUP
|
|
ATOM C2' CG331 -0.270
|
|
ATOM H2' HGA3 0.090
|
|
ATOM H2'' HGA3 0.090
|
|
ATOM H2T HGA3 0.090
|
|
|
|
BOND N1 C2 N1 C10
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4
|
|
BOND C4 O4 C4 C4A
|
|
BOND C4A N5 C4A C10
|
|
BOND N5 C5A
|
|
BOND C5A C6 C5A C9A
|
|
BOND C6 H6 C6 C7
|
|
BOND C7 C7M C7 C8
|
|
BOND C7M H71 C7M H72 C7M H73
|
|
BOND C8 C8M C8 C9
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND C9 H9 C9 C9A
|
|
BOND C9A N10
|
|
BOND N10 C10 N10 C1'
|
|
BOND C1' H1' C1' H1'' C1' C2'
|
|
BOND C2' H2' C2' H2'' C2' H2T
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C4A N3 O4
|
|
|
|
IC C10 N1 C2 N3 1.3126 118.88 0.05 117.70 1.4156
|
|
IC N3 N1 *C2 O2 1.4156 117.70 179.95 123.28 1.2228
|
|
IC N1 C2 N3 C4 1.3871 117.70 -0.11 128.43 1.3782
|
|
IC C4 C2 *N3 H3 1.3782 128.43 -179.90 115.08 1.0179
|
|
IC C2 N3 C4 C4A 1.4156 128.43 0.10 112.20 1.4996
|
|
IC C4A N3 *C4 O4 1.4996 112.20 179.96 123.59 1.2239
|
|
IC C10 C4 *C4A N5 1.4598 116.90 180.00 117.58 1.3074
|
|
IC C4 C4A N5 C5A 1.4996 117.58 180.00 117.09 1.3736
|
|
IC C4A N5 C5A C9A 1.3074 117.09 0.00 122.36 1.4162
|
|
IC C9A N5 *C5A C6 1.4162 122.36 180.00 118.13 1.4069
|
|
IC N5 C5A C6 C7 1.3736 118.13 180.00 121.49 1.3860
|
|
IC C7 C5A *C6 H6 1.3860 121.49 180.00 116.93 1.0879
|
|
IC C5A C6 C7 C8 1.4069 121.49 0.00 118.84 1.4221
|
|
IC C8 C6 *C7 C7M 1.4221 118.84 180.00 120.55 1.5037
|
|
IC C6 C7 C7M H71 1.3860 120.55 120.15 111.42 1.0957
|
|
IC H71 C7 *C7M H72 1.0957 111.42 -120.15 110.53 1.0922
|
|
IC H71 C7 *C7M H73 1.0957 111.42 119.72 111.38 1.0951
|
|
IC C6 C7 C8 C8M 1.3860 118.84 180.00 120.13 1.5054
|
|
IC C8M C7 *C8 C9 1.5054 120.13 180.00 120.29 1.3914
|
|
IC C7 C8 C8M H81 1.4221 120.13 59.73 111.26 1.0958
|
|
IC H81 C8 *C8M H82 1.0958 111.26 -119.37 111.28 1.0958
|
|
IC H81 C8 *C8M H83 1.0958 111.26 120.27 110.97 1.0929
|
|
IC C9A C8 *C9 H9 1.4062 120.81 180.00 118.70 1.0859
|
|
IC C9 C5A *C9A N10 1.4062 119.07 180.00 118.38 1.3865
|
|
IC C10 C9A *N10 C1' 1.3789 121.51 180.00 119.77 1.4661
|
|
IC C9A N10 C1' C2' 1.3890 121.33 -87.27 112.61 1.5288
|
|
IC C2' N10 *C1' H1' 1.5288 112.61 -120.29 105.99 1.0899
|
|
IC H1' N10 *C1' H1'' 1.0899 105.99 -115.80 107.58 1.0922
|
|
IC N10 C1' C2' H2' 1.4787 112.61 179.36 109.52 1.0949
|
|
IC H2' C1' *C2' H2'' 1.0949 109.52 -120.14 111.91 1.0955
|
|
IC H2' C1' *C2' H2T 1.0949 109.52 118.74 110.10 1.0938
|
|
|
|
RESI FLVR 0.00 ! C14H16N4O2, 10-ethyl flavin, fully reduced state
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.446 ! O4 H5 H6 H71
|
|
ATOM H1 HGP1 0.344 ! || | | |
|
|
ATOM C2 CG2R63 0.474 ! H3 C4 N5 C6 C7M-H72
|
|
ATOM O2 OG2D4 -0.504 ! \ / \ / \ // \ / |
|
|
ATOM N3 NG2R61 -0.415 ! N3 C4A C5A C7 H73
|
|
ATOM H3 HGP1 0.332 ! | || | ||
|
|
ATOM C4 CG2R63 0.551 ! C2 C10 C9A C8 H81
|
|
ATOM O4 OG2D4 -0.521 ! // \ / \ / \\ / \ |
|
|
ATOM C4A CG2R62 -0.108 ! O2 N1 N10 C9 C8M-H82
|
|
ATOM N5 NG311 -0.489 ! | | | |
|
|
ATOM H5 HGPAM1 0.344 ! H1 | H9 H83
|
|
ATOM C5A CG2R61 0.124 ! H1'-C1'-H1''
|
|
ATOM C6 CG2R61 -0.235 ! |
|
|
ATOM H6 HGR61 0.171 ! H2'-C2'-H2''
|
|
ATOM C7 CG2R61 0.051 ! |
|
|
ATOM C7M CG331 -0.266 ! H2T
|
|
ATOM H71 HGA3 0.090 !
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
ATOM C8 CG2R61 0.051
|
|
ATOM C8M CG331 -0.275
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
ATOM C9 CG2R61 -0.214
|
|
ATOM H9 HGR61 0.175
|
|
ATOM C9A CG2R61 0.095
|
|
ATOM N10 NG301 -0.444
|
|
ATOM C10 CG2R64 0.490
|
|
ATOM C1' CG321 -0.005
|
|
ATOM H1' HGA2 0.090
|
|
ATOM H1'' HGA2 0.090
|
|
GROUP
|
|
ATOM C2' CG331 -0.270
|
|
ATOM H2' HGA3 0.090
|
|
ATOM H2'' HGA3 0.090
|
|
ATOM H2T HGA3 0.090
|
|
|
|
BOND N1 H1 N1 C2 N1 C10
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4
|
|
BOND C4 O4 C4 C4A
|
|
BOND C4A N5 C4A C10
|
|
BOND N5 H5 N5 C5A
|
|
BOND C5A C6 C5A C9A
|
|
BOND C6 H6 C6 C7
|
|
BOND C7 C7M C7 C8
|
|
BOND C7M H71 C7M H72 C7M H73
|
|
BOND C8 C8M C8 C9
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND C9 H9 C9 C9A
|
|
BOND C9A N10
|
|
BOND N10 C10 N10 C1'
|
|
BOND C1' H1' C1' H1'' C1' C2'
|
|
BOND C2' H2' C2' H2'' C2' H2T
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C4A N3 O4
|
|
|
|
IC C10 N1 C2 N3 1.3839 123.65 3.28 113.05 1.3837
|
|
IC N3 N1 *C2 O2 1.3837 113.05 179.69 122.60 1.2266
|
|
IC N1 C2 N3 C4 1.3909 113.05 -5.79 128.08 1.4061
|
|
IC C4 C2 *N3 H3 1.4061 128.08 -173.07 115.45 1.0166
|
|
IC C2 N3 C4 C4A 1.3837 128.08 7.16 113.41 1.4359
|
|
IC C4A N3 *C4 O4 1.4359 113.41 177.91 121.62 1.2356
|
|
IC C10 C4 *C4A N5 1.3619 121.06 -178.81 120.31 1.4136
|
|
IC C4 C4A N5 C5A 1.4359 120.31 141.79 112.97 1.4129
|
|
IC C4A N5 C5A C9A 1.4136 112.97 36.44 117.49 1.4081
|
|
IC C9A N5 *C5A C6 1.4081 117.49 176.04 123.18 1.3921
|
|
IC N5 C5A C6 C7 1.4129 123.18 -176.22 121.53 1.4017
|
|
IC C7 C5A *C6 H6 1.4017 121.53 -179.93 118.77 1.0897
|
|
IC C5A C6 C7 C8 1.3921 121.53 -0.47 119.15 1.4042
|
|
IC C8 C6 *C7 C7M 1.4042 119.15 179.59 120.01 1.5061
|
|
IC C6 C7 C7M H71 1.4017 120.01 120.86 111.52 1.0951
|
|
IC H71 C7 *C7M H72 1.0951 111.52 -120.17 110.75 1.0934
|
|
IC H71 C7 *C7M H73 1.0951 111.52 119.72 111.49 1.0956
|
|
IC C6 C7 C8 C8M 1.4017 119.15 -179.53 120.79 1.5066
|
|
IC C8M C7 *C8 C9 1.5066 120.79 179.03 119.36 1.4034
|
|
IC C7 C8 C8M H81 1.4042 120.79 59.69 111.58 1.0953
|
|
IC H81 C8 *C8M H82 1.0953 111.58 -119.72 111.52 1.0959
|
|
IC H81 C8 *C8M H83 1.0953 111.58 120.22 110.80 1.0930
|
|
IC C9A C8 *C9 H9 1.3934 121.13 179.19 118.66 1.0874
|
|
IC C9 C5A *C9A N10 1.3934 119.55 -179.55 117.27 1.4288
|
|
IC C10 C9A *N10 C1' 1.3905 113.73 -152.63 119.49 1.4509
|
|
IC C2 C10 *N1 H1 1.3909 123.65 -167.55 121.32 1.0132
|
|
IC C5A C4A *N5 H5 1.4129 112.97 -129.58 110.30 1.0208
|
|
IC C9A N10 C1' C2' 1.3890 121.33 -87.27 112.61 1.5288
|
|
IC C2' N10 *C1' H1' 1.5288 112.61 -120.29 105.99 1.0899
|
|
IC H1' N10 *C1' H1'' 1.0899 105.99 -115.80 107.58 1.0922
|
|
IC N10 C1' C2' H2' 1.4787 112.61 179.36 109.52 1.0949
|
|
IC H2' C1' *C2' H2'' 1.0949 109.52 -120.14 111.91 1.0955
|
|
IC H2' C1' *C2' H2T 1.0949 109.52 118.74 110.10 1.0938
|
|
|
|
RESI RFVO 0.00 ! C17H20N4O6, riboflavin, oxidized state
|
|
GROUP
|
|
ATOM N1 NG2D1 -0.598 ! O4 H6 H71
|
|
ATOM C2 CG2O6 0.691 ! || | |
|
|
ATOM O2 OG2D1 -0.506 ! H3 C4 N5 C6 C7M-H72
|
|
ATOM N3 NG2S1 -0.508 ! \ / \ // \ // \ / |
|
|
ATOM H3 HGP1 0.338 ! N3 C4A C5A C7 H73
|
|
ATOM C4 CG2O1 0.341 ! | | | ||
|
|
ATOM O4 OG2D1 -0.419 ! C2 C10 C9A C8 H81
|
|
ATOM C4A CG2R61 0.336 ! // \ // \ / \\ / \ |
|
|
ATOM N5 NG2R60 -0.505 ! O2 N1 N10 C9 C8M-H82
|
|
ATOM C5A CG2R61 0.200 ! | | |
|
|
ATOM C6 CG2R61 -0.229 ! | H9 H83
|
|
ATOM H6 HGR61 0.185 ! H1'-C1'-H1''
|
|
ATOM C7 CG2R61 0.056 ! |
|
|
ATOM C7M CG331 -0.251 ! |
|
|
ATOM H71 HGA3 0.090 !
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
ATOM C8 CG2R61 0.065
|
|
ATOM C8M CG331 -0.231
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
ATOM C9 CG2R61 -0.271
|
|
ATOM H9 HGR61 0.134
|
|
ATOM C9A CG2R61 0.284
|
|
ATOM N10 NG2R61 -0.391
|
|
ATOM C10 CG2R64 0.506
|
|
ATOM C1' CG321 0.053
|
|
ATOM H1' HGA2 0.090
|
|
ATOM H1'' HGA2 0.090
|
|
GROUP
|
|
ATOM C2' CG311 0.140 ! |
|
|
ATOM H2' HGA1 0.090 ! |
|
|
ATOM O2' OG311 -0.650 ! H2'-C2'-O2'-HO2'
|
|
ATOM HO2' HGP1 0.420 ! |
|
|
GROUP ! HO3'-O3'-C3'-H3'
|
|
ATOM C3' CG311 0.140 ! |
|
|
ATOM H3' HGA1 0.090 ! HO4'-O4'-C4'-H4'
|
|
ATOM O3' OG311 -0.650 ! |
|
|
ATOM HO3' HGP1 0.420 ! H5'-C5'-H5''
|
|
GROUP ! |
|
|
ATOM C4' CG311 0.140 ! O5'
|
|
ATOM H4' HGA1 0.090 ! |
|
|
ATOM O4' OG311 -0.650 ! HO5'
|
|
ATOM HO4' HGP1 0.420
|
|
GROUP
|
|
ATOM C5' CG321 0.050
|
|
ATOM H5' HGA2 0.090
|
|
ATOM H5'' HGA2 0.090
|
|
ATOM O5' OG311 -0.650
|
|
ATOM HO5' HGP1 0.420
|
|
|
|
! flavin
|
|
BOND N1 C2 N1 C10
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4
|
|
BOND C4 O4 C4 C4A
|
|
BOND C4A N5 C4A C10
|
|
BOND N5 C5A
|
|
BOND C5A C6 C5A C9A
|
|
BOND C6 H6 C6 C7
|
|
BOND C7 C7M C7 C8
|
|
BOND C7M H71 C7M H72 C7M H73
|
|
BOND C8 C8M C8 C9
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND C9 H9 C9 C9A
|
|
BOND C9A N10
|
|
BOND N10 C10 N10 C1'
|
|
BOND C1' H1' C1' H1''
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C4A N3 O4
|
|
|
|
! riboflavin part
|
|
BOND C1' C2'
|
|
BOND C2' H2' C2' O2' C2' C3'
|
|
BOND O2' HO2'
|
|
BOND C3' H3' C3' O3' C3' C4'
|
|
BOND O3' HO3'
|
|
BOND C4' H4' C4' O4' C4' C5'
|
|
BOND O4' HO4'
|
|
BOND C5' H5' C5' H5'' C5' O5'
|
|
BOND O5' HO5'
|
|
|
|
IC C10 N1 C2 N3 1.3126 118.88 0.05 117.70 1.4156
|
|
IC N3 N1 *C2 O2 1.4156 117.70 179.95 123.28 1.2228
|
|
IC N1 C2 N3 C4 1.3871 117.70 -0.11 128.43 1.3782
|
|
IC C4 C2 *N3 H3 1.3782 128.43 -179.90 115.08 1.0179
|
|
IC C2 N3 C4 C4A 1.4156 128.43 0.10 112.20 1.4996
|
|
IC C4A N3 *C4 O4 1.4996 112.20 179.96 123.59 1.2239
|
|
IC C10 C4 *C4A N5 1.4598 116.90 180.00 117.58 1.3074
|
|
IC C4 C4A N5 C5A 1.4996 117.58 180.00 117.09 1.3736
|
|
IC C4A N5 C5A C9A 1.3074 117.09 0.00 122.36 1.4162
|
|
IC C9A N5 *C5A C6 1.4162 122.36 180.00 118.13 1.4069
|
|
IC N5 C5A C6 C7 1.3736 118.13 180.00 121.49 1.3860
|
|
IC C7 C5A *C6 H6 1.3860 121.49 180.00 116.93 1.0879
|
|
IC C5A C6 C7 C8 1.4069 121.49 0.00 118.84 1.4221
|
|
IC C8 C6 *C7 C7M 1.4221 118.84 180.00 120.55 1.5037
|
|
IC C6 C7 C7M H71 1.3860 120.55 120.15 111.42 1.0957
|
|
IC H71 C7 *C7M H72 1.0957 111.42 -120.15 110.53 1.0922
|
|
IC H71 C7 *C7M H73 1.0957 111.42 119.72 111.38 1.0951
|
|
IC C6 C7 C8 C8M 1.3860 118.84 180.00 120.13 1.5054
|
|
IC C8M C7 *C8 C9 1.5054 120.13 180.00 120.29 1.3914
|
|
IC C7 C8 C8M H81 1.4221 120.13 59.73 111.26 1.0958
|
|
IC H81 C8 *C8M H82 1.0958 111.26 -119.37 111.28 1.0958
|
|
IC H81 C8 *C8M H83 1.0958 111.26 120.27 110.97 1.0929
|
|
IC C9A C8 *C9 H9 1.4062 120.81 180.00 118.70 1.0859
|
|
IC C9 C5A *C9A N10 1.4062 119.07 180.00 118.38 1.3865
|
|
IC C10 C9A *N10 C1' 1.3789 121.51 180.00 119.77 1.4661
|
|
IC C9A N10 C1' C2' 1.3890 121.33 -87.27 112.61 1.5288
|
|
IC C2' N10 *C1' H1' 1.5288 112.61 -120.29 105.99 1.0899
|
|
IC H1' N10 *C1' H1'' 1.0899 105.99 -115.80 107.58 1.0922
|
|
IC N10 C1' C2' C3' 1.4743 113.95 162.26 115.06 1.5413
|
|
IC C3' C1' *C2' O2' 1.5413 115.06 120.33 111.75 1.4504
|
|
IC O2' C1' *C2' H2' 1.4504 111.75 117.10 108.84 1.0905
|
|
IC C1' C2' O2' HO2' 1.5443 111.75 -86.10 104.27 0.9794
|
|
IC C1' C2' C3' C4' 1.5443 115.06 -53.04 115.15 1.5408
|
|
IC C4' C2' *C3' O3' 1.5408 115.15 122.35 105.56 1.4386
|
|
IC O3' C2' *C3' H3' 1.4386 105.56 116.23 105.96 1.1018
|
|
IC C2' C3' O3' HO3' 1.5413 105.56 151.96 109.74 0.9684
|
|
IC C2' C3' C4' C5' 1.5413 115.15 -166.61 112.84 1.5363
|
|
IC C5' C3' *C4' O4' 1.5363 112.84 122.16 110.81 1.4195
|
|
IC O4' C3' *C4' H4' 1.4195 110.81 117.90 107.88 1.0949
|
|
IC C3' C4' O4' HO4' 1.5408 110.81 -89.82 105.68 0.9754
|
|
IC C3' C4' C5' O5' 1.5408 112.84 76.33 110.44 1.4304
|
|
IC O5' C4' *C5' H5' 1.4304 110.44 -125.29 111.74 1.0997
|
|
IC H5' C4' *C5' H5'' 1.0997 111.74 -119.20 109.09 1.0937
|
|
IC C4' C5' O5' HO5' 1.5363 110.44 -83.23 109.24 0.9701
|
|
|
|
RESI RFVR 0.00 ! C17H22N4O6, riboflavin, fully reduced state
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.446 ! O4 H5 H6 H71
|
|
ATOM H1 HGP1 0.344 ! || | | |
|
|
ATOM C2 CG2R63 0.474 ! H3 C4 N5 C6 C7M-H72
|
|
ATOM O2 OG2D4 -0.504 ! \ / \ / \ // \ / |
|
|
ATOM N3 NG2R61 -0.415 ! N3 C4A C5A C7 H73
|
|
ATOM H3 HGP1 0.332 ! | || | ||
|
|
ATOM C4 CG2R63 0.551 ! C2 C10 C9A C8 H81
|
|
ATOM O4 OG2D4 -0.521 ! // \ / \ / \\ / \ |
|
|
ATOM C4A CG2R62 -0.108 ! O2 N1 N10 C9 C8M-H82
|
|
ATOM N5 NG311 -0.489 ! | | | |
|
|
ATOM H5 HGPAM1 0.344 ! H1 | H9 H83
|
|
ATOM C5A CG2R61 0.124 ! H1'-C1'-H1''
|
|
ATOM C6 CG2R61 -0.235 ! |
|
|
ATOM H6 HGR61 0.171 ! |
|
|
ATOM C7 CG2R61 0.051 !
|
|
ATOM C7M CG331 -0.266
|
|
ATOM H71 HGA3 0.090
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
ATOM C8 CG2R61 0.051
|
|
ATOM C8M CG331 -0.275
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
ATOM C9 CG2R61 -0.214
|
|
ATOM H9 HGR61 0.175
|
|
ATOM C9A CG2R61 0.095
|
|
ATOM N10 NG301 -0.444
|
|
ATOM C10 CG2R64 0.490
|
|
ATOM C1' CG321 -0.005
|
|
ATOM H1' HGA2 0.090
|
|
ATOM H1'' HGA2 0.090
|
|
GROUP
|
|
ATOM C2' CG311 0.140 ! |
|
|
ATOM H2' HGA1 0.090 ! |
|
|
ATOM O2' OG311 -0.650 ! H2'-C2'-O2'-HO2'
|
|
ATOM HO2' HGP1 0.420 ! |
|
|
GROUP ! HO3'-O3'-C3'-H3'
|
|
ATOM C3' CG311 0.140 ! |
|
|
ATOM H3' HGA1 0.090 ! HO4'-O4'-C4'-H4'
|
|
ATOM O3' OG311 -0.650 ! |
|
|
ATOM HO3' HGP1 0.420 ! H5'-C5'-H5''
|
|
GROUP ! |
|
|
ATOM C4' CG311 0.140 ! O5'
|
|
ATOM H4' HGA1 0.090 ! |
|
|
ATOM O4' OG311 -0.650 ! HO5'
|
|
ATOM HO4' HGP1 0.420
|
|
GROUP
|
|
ATOM C5' CG321 0.050
|
|
ATOM H5' HGA2 0.090
|
|
ATOM H5'' HGA2 0.090
|
|
ATOM O5' OG311 -0.650
|
|
ATOM HO5' HGP1 0.420
|
|
|
|
! flavin
|
|
BOND N1 C2 N1 C10 N1 H1
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4
|
|
BOND C4 O4 C4 C4A
|
|
BOND C4A N5 C4A C10
|
|
BOND N5 C5A N5 H5
|
|
BOND C5A C6 C5A C9A
|
|
BOND C6 H6 C6 C7
|
|
BOND C7 C7M C7 C8
|
|
BOND C7M H71 C7M H72 C7M H73
|
|
BOND C8 C8M C8 C9
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND C9 H9 C9 C9A
|
|
BOND C9A N10
|
|
BOND N10 C10 N10 C1'
|
|
BOND C1' H1' C1' H1''
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C4A N3 O4
|
|
|
|
! ribityl
|
|
BOND C1' C2'
|
|
BOND C2' H2' C2' O2' C2' C3'
|
|
BOND O2' HO2'
|
|
BOND C3' H3' C3' O3' C3' C4'
|
|
BOND O3' HO3'
|
|
BOND C4' H4' C4' O4' C4' C5'
|
|
BOND O4' HO4'
|
|
BOND C5' H5' C5' H5'' C5' O5'
|
|
BOND O5' HO5'
|
|
|
|
IC C10 N1 C2 N3 1.3839 123.65 3.28 113.05 1.3837
|
|
IC N3 N1 *C2 O2 1.3837 113.05 179.69 122.60 1.2266
|
|
IC N1 C2 N3 C4 1.3909 113.05 -5.79 128.08 1.4061
|
|
IC C4 C2 *N3 H3 1.4061 128.08 -173.07 115.45 1.0166
|
|
IC C2 N3 C4 C4A 1.3837 128.08 7.16 113.41 1.4359
|
|
IC C4A N3 *C4 O4 1.4359 113.41 177.91 121.62 1.2356
|
|
IC C10 C4 *C4A N5 1.3619 121.06 -178.81 120.31 1.4136
|
|
IC C4 C4A N5 C5A 1.4359 120.31 141.79 112.97 1.4129
|
|
IC C4A N5 C5A C9A 1.4136 112.97 36.44 117.49 1.4081
|
|
IC C9A N5 *C5A C6 1.4081 117.49 176.04 123.18 1.3921
|
|
IC N5 C5A C6 C7 1.4129 123.18 -176.22 121.53 1.4017
|
|
IC C7 C5A *C6 H6 1.4017 121.53 -179.93 118.77 1.0897
|
|
IC C5A C6 C7 C8 1.3921 121.53 -0.47 119.15 1.4042
|
|
IC C8 C6 *C7 C7M 1.4042 119.15 179.59 120.01 1.5061
|
|
IC C6 C7 C7M H71 1.4017 120.01 120.86 111.52 1.0951
|
|
IC H71 C7 *C7M H72 1.0951 111.52 -120.17 110.75 1.0934
|
|
IC H71 C7 *C7M H73 1.0951 111.52 119.72 111.49 1.0956
|
|
IC C6 C7 C8 C8M 1.4017 119.15 -179.53 120.79 1.5066
|
|
IC C8M C7 *C8 C9 1.5066 120.79 179.03 119.36 1.4034
|
|
IC C7 C8 C8M H81 1.4042 120.79 59.69 111.58 1.0953
|
|
IC H81 C8 *C8M H82 1.0953 111.58 -119.72 111.52 1.0959
|
|
IC H81 C8 *C8M H83 1.0953 111.58 120.22 110.80 1.0930
|
|
IC C9A C8 *C9 H9 1.3934 121.13 179.19 118.66 1.0874
|
|
IC C9 C5A *C9A N10 1.3934 119.55 -179.55 117.27 1.4288
|
|
IC C10 C9A *N10 C1' 1.3905 113.73 -152.63 119.49 1.4509
|
|
IC C2 C10 *N1 H1 1.3909 123.65 -167.55 121.32 1.0132
|
|
IC C5A C4A *N5 H5 1.4129 112.97 -129.58 110.30 1.0208
|
|
IC C9A N10 C1' C2' 1.3890 121.33 -87.27 112.61 1.5288
|
|
IC C2' N10 *C1' H1' 1.5288 112.61 -120.29 105.99 1.0899
|
|
IC H1' N10 *C1' H1'' 1.0899 105.99 -115.80 107.58 1.0922
|
|
IC N10 C1' C2' C3' 1.4743 113.95 162.26 115.06 1.5413
|
|
IC C3' C1' *C2' O2' 1.5413 115.06 120.33 111.75 1.4504
|
|
IC O2' C1' *C2' H2' 1.4504 111.75 117.10 108.84 1.0905
|
|
IC C1' C2' O2' HO2' 1.5443 111.75 -86.10 104.27 0.9794
|
|
IC C1' C2' C3' C4' 1.5443 115.06 -53.04 115.15 1.5408
|
|
IC C4' C2' *C3' O3' 1.5408 115.15 122.35 105.56 1.4386
|
|
IC O3' C2' *C3' H3' 1.4386 105.56 116.23 105.96 1.1018
|
|
IC C2' C3' O3' HO3' 1.5413 105.56 151.96 109.74 0.9684
|
|
IC C2' C3' C4' C5' 1.5413 115.15 -166.61 112.84 1.5363
|
|
IC C5' C3' *C4' O4' 1.5363 112.84 122.16 110.81 1.4195
|
|
IC O4' C3' *C4' H4' 1.4195 110.81 117.90 107.88 1.0949
|
|
IC C3' C4' O4' HO4' 1.5408 110.81 -89.82 105.68 0.9754
|
|
IC C3' C4' C5' O5' 1.5408 112.84 76.33 110.44 1.4304
|
|
IC O5' C4' *C5' H5' 1.4304 110.44 -125.29 111.74 1.0997
|
|
IC H5' C4' *C5' H5'' 1.0997 111.74 -119.20 109.09 1.0937
|
|
IC C4' C5' O5' HO5' 1.5363 110.44 -83.23 109.24 0.9701
|
|
|
|
RESI FMNO -2.00 ! C17H19N4O9P1, flavin mononucleotide, oxidized state
|
|
GROUP
|
|
ATOM N1 NG2D1 -0.598 ! O4 H6 H71
|
|
ATOM C2 CG2O6 0.691 ! || | |
|
|
ATOM O2 OG2D1 -0.506 ! H3 C4 N5 C6 C7M-H72
|
|
ATOM N3 NG2S1 -0.508 ! \ / \ // \ // \ / |
|
|
ATOM H3 HGP1 0.338 ! N3 C4A C5A C7 H73
|
|
ATOM C4 CG2O1 0.341 ! | | | ||
|
|
ATOM O4 OG2D1 -0.419 ! C2 C10 C9A C8 H81
|
|
ATOM C4A CG2R61 0.336 ! // \ // \ / \\ / \ |
|
|
ATOM N5 NG2R60 -0.505 ! O2 N1 N10 C9 C8M-H82
|
|
ATOM C5A CG2R61 0.200 ! | | |
|
|
ATOM C6 CG2R61 -0.229 ! | H9 H83
|
|
ATOM H6 HGR61 0.185 ! H1'-C1'-H1''
|
|
ATOM C7 CG2R61 0.056 ! |
|
|
ATOM C7M CG331 -0.251 ! |
|
|
ATOM H71 HGA3 0.090 !
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
ATOM C8 CG2R61 0.065
|
|
ATOM C8M CG331 -0.231
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
ATOM C9 CG2R61 -0.271
|
|
ATOM H9 HGR61 0.134
|
|
ATOM C9A CG2R61 0.284
|
|
ATOM N10 NG2R61 -0.391
|
|
ATOM C10 CG2R64 0.506
|
|
ATOM C1' CG321 0.053
|
|
ATOM H1' HGA2 0.090
|
|
ATOM H1'' HGA2 0.090
|
|
GROUP
|
|
ATOM C2' CG311 0.140 ! |
|
|
ATOM H2' HGA1 0.090 ! H2'-C2'-O2'-HO2'
|
|
ATOM O2' OG311 -0.650 ! |
|
|
ATOM HO2' HGP1 0.420 ! HO3'-O3'-C3'-H3'
|
|
GROUP ! |
|
|
ATOM C3' CG311 0.140 ! HO4'-O4'-C4'-H4'
|
|
ATOM H3' HGA1 0.090 ! |
|
|
ATOM O3' OG311 -0.650 ! H5'-C5'-H5''
|
|
ATOM HO3' HGP1 0.420 ! |
|
|
GROUP ! O5'
|
|
ATOM C4' CG311 0.140 ! |
|
|
ATOM H4' HGA1 0.090 ! __|
|
|
ATOM O4' OG311 -0.650 ! O1P--P--O2P(-)
|
|
ATOM HO4' HGP1 0.420 ! |
|
|
GROUP ! O3P(-)
|
|
ATOM C5' CG321 -0.180 !
|
|
ATOM H5' HGA2 0.090
|
|
ATOM H5'' HGA2 0.090
|
|
GROUP
|
|
ATOM O5' OG303 -0.400
|
|
ATOM P PG2 1.100
|
|
ATOM O1P OG2P1 -0.900
|
|
ATOM O2P OG2P1 -0.900
|
|
ATOM O3P OG2P1 -0.900
|
|
|
|
! flavin
|
|
BOND N1 C2 N1 C10
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4
|
|
BOND C4 O4 C4 C4A
|
|
BOND C4A N5 C4A C10
|
|
BOND N5 C5A
|
|
BOND C5A C6 C5A C9A
|
|
BOND C6 H6 C6 C7
|
|
BOND C7 C7M C7 C8
|
|
BOND C7M H71 C7M H72 C7M H73
|
|
BOND C8 C8M C8 C9
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND C9 H9 C9 C9A
|
|
BOND C9A N10
|
|
BOND N10 C10 N10 C1'
|
|
BOND C1' H1' C1' H1''
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C4A N3 O4
|
|
|
|
! ribityl phosphate
|
|
BOND C1' C2'
|
|
BOND C2' H2' C2' O2' C2' C3'
|
|
BOND O2' HO2'
|
|
BOND C3' H3' C3' O3' C3' C4'
|
|
BOND O3' HO3'
|
|
BOND C4' H4' C4' O4' C4' C5'
|
|
BOND O4' HO4'
|
|
BOND C5' H5' C5' H5'' C5' O5'
|
|
BOND O5' P
|
|
BOND P O1P P O2P P O3P
|
|
|
|
IC C10 N1 C2 N3 1.3126 118.88 0.05 117.70 1.4156
|
|
IC N3 N1 *C2 O2 1.4156 117.70 179.95 123.28 1.2228
|
|
IC N1 C2 N3 C4 1.3871 117.70 -0.11 128.43 1.3782
|
|
IC C4 C2 *N3 H3 1.3782 128.43 -179.90 115.08 1.0179
|
|
IC C2 N3 C4 C4A 1.4156 128.43 0.10 112.20 1.4996
|
|
IC C4A N3 *C4 O4 1.4996 112.20 179.96 123.59 1.2239
|
|
IC C10 C4 *C4A N5 1.4598 116.90 180.00 117.58 1.3074
|
|
IC C4 C4A N5 C5A 1.4996 117.58 180.00 117.09 1.3736
|
|
IC C4A N5 C5A C9A 1.3074 117.09 0.00 122.36 1.4162
|
|
IC C9A N5 *C5A C6 1.4162 122.36 180.00 118.13 1.4069
|
|
IC N5 C5A C6 C7 1.3736 118.13 180.00 121.49 1.3860
|
|
IC C7 C5A *C6 H6 1.3860 121.49 180.00 116.93 1.0879
|
|
IC C5A C6 C7 C8 1.4069 121.49 0.00 118.84 1.4221
|
|
IC C8 C6 *C7 C7M 1.4221 118.84 180.00 120.55 1.5037
|
|
IC C6 C7 C7M H71 1.3860 120.55 120.15 111.42 1.0957
|
|
IC H71 C7 *C7M H72 1.0957 111.42 -120.15 110.53 1.0922
|
|
IC H71 C7 *C7M H73 1.0957 111.42 119.72 111.38 1.0951
|
|
IC C6 C7 C8 C8M 1.3860 118.84 180.00 120.13 1.5054
|
|
IC C8M C7 *C8 C9 1.5054 120.13 180.00 120.29 1.3914
|
|
IC C7 C8 C8M H81 1.4221 120.13 59.73 111.26 1.0958
|
|
IC H81 C8 *C8M H82 1.0958 111.26 -119.37 111.28 1.0958
|
|
IC H81 C8 *C8M H83 1.0958 111.26 120.27 110.97 1.0929
|
|
IC C9A C8 *C9 H9 1.4062 120.81 180.00 118.70 1.0859
|
|
IC C9 C5A *C9A N10 1.4062 119.07 180.00 118.38 1.3865
|
|
IC C10 C9A *N10 C1' 1.3789 121.51 180.00 119.77 1.4661
|
|
IC C9A N10 C1' C2' 1.3890 121.33 -87.27 112.61 1.5288
|
|
IC C2' N10 *C1' H1' 1.5675 115.62 -120.95 108.95 1.0980
|
|
IC H1' N10 *C1' H1'' 1.0980 108.95 -116.95 106.95 1.0948
|
|
IC N10 C1' C2' C3' 1.4461 115.62 171.28 110.45 1.5213
|
|
IC C3' C1' *C2' O2' 1.5213 110.45 121.43 111.44 1.4143
|
|
IC O2' C1' *C2' H2' 1.4143 111.44 119.87 108.89 1.0933
|
|
IC C1' C2' O2' HO2' 1.5675 111.44 -106.93 106.53 0.9789
|
|
IC C1' C2' C3' C4' 1.5675 110.45 -66.35 118.91 1.5358
|
|
IC C4' C2' *C3' O3' 1.5358 118.91 176.33 118.80 1.2274
|
|
IC O3' C2' *C3' H3' 1.2274 118.80 84.37 90.51 3.7391
|
|
IC C2' C3' O3' HO3' 1.5213 118.80 127.83 118.22 1.8800
|
|
IC C2' C3' C4' C5' 1.5213 118.91 -156.97 114.19 1.5352
|
|
IC C5' C3' *C4' O4' 1.5352 114.19 127.67 111.69 1.4120
|
|
IC O4' C3' *C4' H4' 1.4120 111.69 115.32 105.18 1.1014
|
|
IC C3' C4' O4' HO4' 1.5358 111.69 -85.39 106.36 0.9751
|
|
IC C3' C4' C5' O5' 1.5358 114.19 80.04 110.69 1.4349
|
|
IC O5' C4' *C5' H5' 1.4349 110.69 -124.52 111.61 1.0929
|
|
IC H5' C4' *C5' H5'' 1.0929 111.61 -120.44 108.68 1.0921
|
|
IC C4' C5' O5' P 1.5352 110.69 -85.45 124.64 1.6213
|
|
IC C5' O5' P O1P 1.4349 124.64 -24.41 106.16 1.6026
|
|
IC O1P O5' *P O2P 1.6026 106.16 108.93 98.47 1.6352
|
|
IC O1P O5' *P O3P 1.6026 106.16 -127.87 114.46 1.4683
|
|
|
|
RESI FMNR -2.00 ! C17H21N4O9P1, flavin mononucleotide, fully reduced state
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.446 ! O4 H5 H6 H71
|
|
ATOM H1 HGP1 0.344 ! || | | |
|
|
ATOM C2 CG2R63 0.474 ! H3 C4 N5 C6 C7M-H72
|
|
ATOM O2 OG2D4 -0.504 ! \ / \ / \ // \ / |
|
|
ATOM N3 NG2R61 -0.415 ! N3 C4A C5A C7 H73
|
|
ATOM H3 HGP1 0.332 ! | || | ||
|
|
ATOM C4 CG2R63 0.551 ! C2 C10 C9A C8 H81
|
|
ATOM O4 OG2D4 -0.521 ! // \ / \ / \\ / \ |
|
|
ATOM C4A CG2R62 -0.108 ! O2 N1 N10 C9 C8M-H82
|
|
ATOM N5 NG311 -0.489 ! | | | |
|
|
ATOM H5 HGPAM1 0.344 ! H1 | H9 H83
|
|
ATOM C5A CG2R61 0.124 ! H1'-C1'-H1''
|
|
ATOM C6 CG2R61 -0.235 ! |
|
|
ATOM H6 HGR61 0.171 ! |
|
|
ATOM C7 CG2R61 0.051 !
|
|
ATOM C7M CG331 -0.266
|
|
ATOM H71 HGA3 0.090
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
ATOM C8 CG2R61 0.051
|
|
ATOM C8M CG331 -0.275
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
ATOM C9 CG2R61 -0.214
|
|
ATOM H9 HGR61 0.175
|
|
ATOM C9A CG2R61 0.095
|
|
ATOM N10 NG301 -0.444
|
|
ATOM C10 CG2R64 0.490
|
|
ATOM C1' CG321 -0.005
|
|
ATOM H1' HGA2 0.090
|
|
ATOM H1'' HGA2 0.090
|
|
GROUP
|
|
ATOM C2' CG311 0.140 ! |
|
|
ATOM H2' HGA1 0.090 ! H2'-C2'-O2'-HO2'
|
|
ATOM O2' OG311 -0.650 ! |
|
|
ATOM HO2' HGP1 0.420 ! HO3'-O3'-C3'-H3'
|
|
GROUP ! |
|
|
ATOM C3' CG311 0.140 ! HO4'-O4'-C4'-H4'
|
|
ATOM H3' HGA1 0.090 ! |
|
|
ATOM O3' OG311 -0.650 ! H5'-C5'-H5''
|
|
ATOM HO3' HGP1 0.420 ! |
|
|
GROUP ! O5'
|
|
ATOM C4' CG311 0.140 ! |
|
|
ATOM H4' HGA1 0.090 ! __|
|
|
ATOM O4' OG311 -0.650 ! O1P--P--O2P(-)
|
|
ATOM HO4' HGP1 0.420 ! |
|
|
GROUP ! O3P(-)
|
|
ATOM C5' CG321 -0.180 !
|
|
ATOM H5' HGA2 0.090
|
|
ATOM H5'' HGA2 0.090
|
|
GROUP
|
|
ATOM O5' OG303 -0.400
|
|
ATOM P PG2 1.100
|
|
ATOM O1P OG2P1 -0.900
|
|
ATOM O2P OG2P1 -0.900
|
|
ATOM O3P OG2P1 -0.900
|
|
|
|
! flavin
|
|
BOND N1 C2 N1 C10 N1 H1
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4
|
|
BOND C4 O4 C4 C4A
|
|
BOND C4A N5 C4A C10
|
|
BOND N5 C5A N5 H5
|
|
BOND C5A C6 C5A C9A
|
|
BOND C6 H6 C6 C7
|
|
BOND C7 C7M C7 C8
|
|
BOND C7M H71 C7M H72 C7M H73
|
|
BOND C8 C8M C8 C9
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND C9 H9 C9 C9A
|
|
BOND C9A N10
|
|
BOND N10 C10 N10 C1'
|
|
BOND C1' H1' C1' H1''
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C4A N3 O4
|
|
|
|
! ribityl phosphate
|
|
BOND C1' C2'
|
|
BOND C2' H2' C2' O2' C2' C3'
|
|
BOND O2' HO2'
|
|
BOND C3' H3' C3' O3' C3' C4'
|
|
BOND O3' HO3'
|
|
BOND C4' H4' C4' O4' C4' C5'
|
|
BOND O4' HO4'
|
|
BOND C5' H5' C5' H5'' C5' O5'
|
|
BOND O5' P
|
|
BOND P O1P P O2P P O3P
|
|
|
|
IC C10 N1 C2 N3 1.3839 123.65 3.28 113.05 1.3837
|
|
IC N3 N1 *C2 O2 1.3837 113.05 179.69 122.60 1.2266
|
|
IC N1 C2 N3 C4 1.3909 113.05 -5.79 128.08 1.4061
|
|
IC C4 C2 *N3 H3 1.4061 128.08 -173.07 115.45 1.0166
|
|
IC C2 N3 C4 C4A 1.3837 128.08 7.16 113.41 1.4359
|
|
IC C4A N3 *C4 O4 1.4359 113.41 177.91 121.62 1.2356
|
|
IC C10 C4 *C4A N5 1.3619 121.06 -178.81 120.31 1.4136
|
|
IC C4 C4A N5 C5A 1.4359 120.31 141.79 112.97 1.4129
|
|
IC C4A N5 C5A C9A 1.4136 112.97 36.44 117.49 1.4081
|
|
IC C9A N5 *C5A C6 1.4081 117.49 176.04 123.18 1.3921
|
|
IC N5 C5A C6 C7 1.4129 123.18 -176.22 121.53 1.4017
|
|
IC C7 C5A *C6 H6 1.4017 121.53 -179.93 118.77 1.0897
|
|
IC C5A C6 C7 C8 1.3921 121.53 -0.47 119.15 1.4042
|
|
IC C8 C6 *C7 C7M 1.4042 119.15 179.59 120.01 1.5061
|
|
IC C6 C7 C7M H71 1.4017 120.01 120.86 111.52 1.0951
|
|
IC H71 C7 *C7M H72 1.0951 111.52 -120.17 110.75 1.0934
|
|
IC H71 C7 *C7M H73 1.0951 111.52 119.72 111.49 1.0956
|
|
IC C6 C7 C8 C8M 1.4017 119.15 -179.53 120.79 1.5066
|
|
IC C8M C7 *C8 C9 1.5066 120.79 179.03 119.36 1.4034
|
|
IC C7 C8 C8M H81 1.4042 120.79 59.69 111.58 1.0953
|
|
IC H81 C8 *C8M H82 1.0953 111.58 -119.72 111.52 1.0959
|
|
IC H81 C8 *C8M H83 1.0953 111.58 120.22 110.80 1.0930
|
|
IC C9A C8 *C9 H9 1.3934 121.13 179.19 118.66 1.0874
|
|
IC C9 C5A *C9A N10 1.3934 119.55 -179.55 117.27 1.4288
|
|
IC C10 C9A *N10 C1' 1.3905 113.73 -152.63 119.49 1.4509
|
|
IC C2 C10 *N1 H1 1.3909 123.65 -167.55 121.32 1.0132
|
|
IC C5A C4A *N5 H5 1.4129 112.97 -129.58 110.30 1.0208
|
|
IC C9A N10 C1' C2' 1.3890 121.33 -87.27 112.61 1.5288
|
|
IC C2' N10 *C1' H1' 1.5675 115.62 -120.95 108.95 1.0980
|
|
IC H1' N10 *C1' H1'' 1.0980 108.95 -116.95 106.95 1.0948
|
|
IC N10 C1' C2' C3' 1.4461 115.62 171.28 110.45 1.5213
|
|
IC C3' C1' *C2' O2' 1.5213 110.45 121.43 111.44 1.4143
|
|
IC O2' C1' *C2' H2' 1.4143 111.44 119.87 108.89 1.0933
|
|
IC C1' C2' O2' HO2' 1.5675 111.44 -106.93 106.53 0.9789
|
|
IC C1' C2' C3' C4' 1.5675 110.45 -66.35 118.91 1.5358
|
|
IC C4' C2' *C3' O3' 1.5358 118.91 176.33 118.80 1.2274
|
|
IC O3' C2' *C3' H3' 1.2274 118.80 84.37 90.51 3.7391
|
|
IC C2' C3' O3' HO3' 1.5213 118.80 127.83 118.22 1.8800
|
|
IC C2' C3' C4' C5' 1.5213 118.91 -156.97 114.19 1.5352
|
|
IC C5' C3' *C4' O4' 1.5352 114.19 127.67 111.69 1.4120
|
|
IC O4' C3' *C4' H4' 1.4120 111.69 115.32 105.18 1.1014
|
|
IC C3' C4' O4' HO4' 1.5358 111.69 -85.39 106.36 0.9751
|
|
IC C3' C4' C5' O5' 1.5358 114.19 80.04 110.69 1.4349
|
|
IC O5' C4' *C5' H5' 1.4349 110.69 -124.52 111.61 1.0929
|
|
IC H5' C4' *C5' H5'' 1.0929 111.61 -120.44 108.68 1.0921
|
|
IC C4' C5' O5' P 1.5352 110.69 -85.45 124.64 1.6213
|
|
IC C5' O5' P O1P 1.4349 124.64 -24.41 106.16 1.6026
|
|
IC O1P O5' *P O2P 1.6026 106.16 108.93 98.47 1.6352
|
|
IC O1P O5' *P O3P 1.6026 106.16 -127.87 114.46 1.4683
|
|
|
|
RESI FAD -2.000 ! FAD, oxidized state
|
|
GROUP
|
|
ATOM N1 NG2D1 -0.598 ! O4 H6 H71
|
|
ATOM C2 CG2O6 0.691 ! || | |
|
|
ATOM O2 OG2D1 -0.506 ! H3 C4 N5 C6 C7M-H72
|
|
ATOM N3 NG2S1 -0.508 ! \ / \ // \ // \ / |
|
|
ATOM H3 HGP1 0.338 ! N3 C4X C5X C7 H73
|
|
ATOM C4 CG2O1 0.341 ! | | | ||
|
|
ATOM O4 OG2D1 -0.419 ! C2 C10 C9A C8 H81
|
|
ATOM C4X CG2R61 0.336 ! // \ // \ / \\ / \ |
|
|
ATOM N5 NG2R60 -0.505 ! O2 N1 N10 C9 C8M-H82
|
|
ATOM C5X CG2R61 0.200 ! | | |
|
|
ATOM C6 CG2R61 -0.229 ! | H9 H83
|
|
ATOM H6 HGR61 0.185 ! H1'-C1'-H1''
|
|
ATOM C7 CG2R61 0.056 ! |
|
|
ATOM C7M CG331 -0.251 ! |
|
|
ATOM H71 HGA3 0.090 !
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
ATOM C8 CG2R61 0.065
|
|
ATOM C8M CG331 -0.231
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
ATOM C9 CG2R61 -0.271
|
|
ATOM H9 HGR61 0.134
|
|
ATOM C9A CG2R61 0.284
|
|
ATOM N10 NG2R61 -0.391
|
|
ATOM C10 CG2R64 0.506
|
|
ATOM C1' CG321 0.053
|
|
ATOM H1' HGA2 0.090
|
|
ATOM H1'' HGA2 0.090
|
|
GROUP
|
|
ATOM C2' CG311 0.140 ! |
|
|
ATOM H2' HGA1 0.090 ! H2'-C2'-O2'-HO2'
|
|
ATOM O2' OG311 -0.650 ! |
|
|
ATOM HO2' HGP1 0.420 ! HO3'-O3'-C3'-H3'
|
|
GROUP ! |
|
|
ATOM C3' CG311 0.140 ! HO4'-O4'-C4'-H4'
|
|
ATOM H3' HGA1 0.090 ! |
|
|
ATOM O3' OG311 -0.650 ! H5'-C5'-H5''
|
|
ATOM HO3' HGP1 0.420 ! |
|
|
GROUP ! O5'
|
|
ATOM C4' CG311 0.140 ! |
|
|
ATOM H4' HGA1 0.090 ! __|__
|
|
ATOM O4' OG311 -0.650 ! O1P--P--O2P
|
|
ATOM HO4' HGP1 0.420 ! ||
|
|
GROUP ! O3P--
|
|
ATOM C5' CG321 -0.080 !
|
|
ATOM H5' HGA2 0.090
|
|
ATOM H5'' HGA2 0.090
|
|
ATOM O5' OG303 -0.620
|
|
ATOM P PG1 1.500
|
|
ATOM O1P OG2P1 -0.820 !
|
|
ATOM O2P OG2P1 -0.820 ! H61 H62!
|
|
ATOM O3P OG304 -0.680 ! \ /
|
|
ATOM PA PG1 1.500 ! N6A
|
|
ATOM O1A OG2P1 -0.820 ! |
|
|
ATOM O2A OG2P1 -0.820 ! C6A
|
|
ATOM O5B OG303 -0.620 ! // \
|
|
ATOM C5B CG321 -0.080 ! N1A C5A--N7A\\
|
|
ATOM H5B HGA2 0.090 ! | || C8A-H8
|
|
ATOM H5BB HGA2 0.090 ! C2A C4A--N9A/
|
|
GROUP ! / \\ / \
|
|
ATOM C4B CG3C51 0.110 ! H2 N3A \
|
|
ATOM H4B HGA1 0.090 ! \
|
|
ATOM O4B OG3C51 -0.400 ! \
|
|
ATOM C1B CG3C51 0.110 ! \
|
|
ATOM H1B HGA1 0.090 ! O1P H5B H4B O4B \
|
|
ATOM N9A NG2R51 -0.050 ! | | \ / \ \
|
|
ATOM C5A CG2RC0 0.280 ! -PA-O5B-C5B---C4B C1B
|
|
ATOM N7A NG2R50 -0.710 ! | | \ / \
|
|
ATOM C8A CG2R53 0.340 ! O2P H5BB C3B--C2B H1B
|
|
ATOM H8 HGR52 0.120 ! / \ / \
|
|
ATOM N1A NG2R62 -0.740 ! O3B H3B O2B H2BB
|
|
ATOM C2A CG2R64 0.500 ! | |
|
|
ATOM H2 HGR62 0.130 ! H3BB H2B
|
|
ATOM N3A NG2R62 -0.750
|
|
ATOM C4A CG2RC0 0.430
|
|
ATOM C6A CG2R64 0.460
|
|
ATOM N6A NG2S3 -0.770
|
|
ATOM H61 HGP4 0.380
|
|
ATOM H62 HGP4 0.380
|
|
GROUP
|
|
ATOM C2B CG3C51 0.140
|
|
ATOM H2BB HGA1 0.090
|
|
ATOM O2B OG311 -0.650
|
|
ATOM H2B HGP1 0.420
|
|
GROUP
|
|
ATOM C3B CG3C51 0.140
|
|
ATOM H3B HGA1 0.090
|
|
ATOM O3B OG311 -0.650
|
|
ATOM H3BB HGP1 0.420
|
|
|
|
! flavin
|
|
BOND N1 C2 N1 C10
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4
|
|
BOND C4 O4 C4 C4X
|
|
BOND C4X N5 C4X C10
|
|
BOND N5 C5X
|
|
BOND C5X C6 C5X C9A
|
|
BOND C6 H6 C6 C7
|
|
BOND C7 C7M C7 C8
|
|
BOND C7M H71 C7M H72 C7M H73
|
|
BOND C8 C8M C8 C9
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND C9 H9 C9 C9A
|
|
BOND C9A N10
|
|
BOND N10 C10 N10 C1'
|
|
BOND C1' H1' C1' H1''
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C4X N3 O4
|
|
|
|
! adenine, ribityl phosphate
|
|
BOND C1' C2' O2A PA H62 N6A H8 C8A
|
|
BOND N7A C8A N7A C5A O1A PA H5B C5B
|
|
BOND C8A N9A PA O5B PA O3P N6A H61
|
|
BOND N6A C6A O5B C5B C5A C6A C5A C4A
|
|
BOND C5B H5BB C5B C4B C6A N1A O4B C4B
|
|
BOND O4B C1B N9A C4A N9A C1B O3P P
|
|
BOND C4A N3A C4B H4B C4B C3B H5' C5'
|
|
BOND H1B C1B C1B C2B H5'' C5' N1A C2A
|
|
BOND HO3' O3' C5' O5' C5' C4' H3B C3B
|
|
BOND N3A C2A O1P P H4' C4' C2A H2
|
|
BOND P O5' P O2P C3B C2B C3B O3B
|
|
BOND O3' C3' C2B H2BB C2B O2B H2B O2B
|
|
BOND C4' C3' C4' O4' H3BB O3B C3' H3'
|
|
BOND C3' C2' HO4' O4' HO2' O2' C2' O2'
|
|
BOND C2' H2'
|
|
IMPR N6A H62 H61 C6A
|
|
|
|
IC C10 N1 C2 N3 1.3126 118.88 0.05 117.70 1.4156
|
|
IC N3 N1 *C2 O2 1.4156 117.70 179.95 123.28 1.2228
|
|
IC N1 C2 N3 C4 1.3871 117.70 -0.11 128.43 1.3782
|
|
IC C4 C2 *N3 H3 1.3782 128.43 -179.90 115.08 1.0179
|
|
IC C2 N3 C4 C4X 1.4156 128.43 0.10 112.20 1.4996
|
|
IC C4X N3 *C4 O4 1.4996 112.20 179.96 123.59 1.2239
|
|
IC C10 C4 *C4X N5 1.4598 116.90 180.00 117.58 1.3074
|
|
IC C4 C4X N5 C5X 1.4996 117.58 180.00 117.09 1.3736
|
|
IC C4X N5 C5X C9A 1.3074 117.09 0.00 122.36 1.4162
|
|
IC C9A N5 *C5X C6 1.4162 122.36 180.00 118.13 1.4069
|
|
IC N5 C5X C6 C7 1.3736 118.13 180.00 121.49 1.3860
|
|
IC C7 C5X *C6 H6 1.3860 121.49 180.00 116.93 1.0879
|
|
IC C5X C6 C7 C8 1.4069 121.49 0.00 118.84 1.4221
|
|
IC C8 C6 *C7 C7M 1.4221 118.84 180.00 120.55 1.5037
|
|
IC C6 C7 C7M H71 1.3860 120.55 120.15 111.42 1.0957
|
|
IC H71 C7 *C7M H72 1.0957 111.42 -120.15 110.53 1.0922
|
|
IC H71 C7 *C7M H73 1.0957 111.42 119.72 111.38 1.0951
|
|
IC C6 C7 C8 C8M 1.3860 118.84 180.00 120.13 1.5054
|
|
IC C8M C7 *C8 C9 1.5054 120.13 180.00 120.29 1.3914
|
|
IC C7 C8 C8M H81 1.4221 120.13 59.73 111.26 1.0958
|
|
IC H81 C8 *C8M H82 1.0958 111.26 -119.37 111.28 1.0958
|
|
IC H81 C8 *C8M H83 1.0958 111.26 120.27 110.97 1.0929
|
|
IC C9A C8 *C9 H9 1.4062 120.81 180.00 118.70 1.0859
|
|
IC C9 C5X *C9A N10 1.4062 119.07 180.00 118.38 1.3865
|
|
IC C10 C9A *N10 C1' 1.3789 121.51 180.00 119.77 1.4661
|
|
IC C9A N10 C1' C2' 1.3890 121.33 -87.27 112.61 1.5288
|
|
IC C2' N10 *C1' H1' 1.5416 111.04 -120.71 110.17 1.1262
|
|
IC H1' N10 *C1' H1'' 1.1262 110.17 -117.46 110.44 1.1277
|
|
IC N10 C1' C2' C3' 1.4469 111.04 165.78 111.64 1.5227
|
|
IC C3' C1' *C2' O2' 1.5227 111.64 118.96 110.36 1.4200
|
|
IC C3' C1' *C2' H2' 1.5227 111.64 -119.30 110.20 1.1300
|
|
IC C1' C2' O2' HO2' 1.5416 110.36 72.88 107.20 0.9639
|
|
IC C1' C2' C3' C4' 1.5416 111.64 -71.99 113.72 1.5225
|
|
IC C4' C2' *C3' O3' 1.5225 113.72 122.83 108.76 1.4132
|
|
IC O3' C2' *C3' H3' 1.4132 108.76 118.13 107.61 1.1348
|
|
IC C2' C3' O3' HO3' 1.5227 108.76 68.98 106.04 0.9669
|
|
IC C2' C3' C4' C5' 1.5227 113.72 177.51 111.99 1.5100
|
|
IC C5' C3' *C4' O4' 1.5100 111.99 121.59 109.21 1.4166
|
|
IC C5' C3' *C4' H4' 1.5100 111.99 -123.23 111.87 1.1279
|
|
IC C3' C4' O4' HO4' 1.5225 109.21 -60.56 107.64 0.9665
|
|
IC C3' C4' C5' O5' 1.5225 111.99 55.17 107.98 1.4500
|
|
IC O5' C4' *C5' H5' 1.4500 107.98 117.47 111.40 1.1244
|
|
IC H5' C4' *C5' H5'' 1.1244 111.40 124.92 110.34 1.1250
|
|
IC C4' C5' O5' P 1.5100 107.98 145.23 121.04 1.5747
|
|
IC C5' O5' P O3P 1.4500 121.04 67.63 102.02 1.6226
|
|
IC O3P O5' *P O1P 1.6226 102.02 115.17 106.63 1.4784
|
|
IC O3P O5' *P O2P 1.6226 102.02 -112.69 111.31 1.4813
|
|
IC O5' P O3P PA 1.5747 102.02 99.13 125.98 1.6050
|
|
IC P O3P PA O5B 1.6226 125.98 -171.38 99.24 1.5830
|
|
IC O5B O3P *PA O2A 1.5830 99.24 -114.08 109.10 1.4363
|
|
IC O2A O3P *PA O1A 1.4363 109.10 -130.24 110.08 1.4652
|
|
IC O3P PA O5B C5B 1.6050 99.24 117.09 123.57 1.4711
|
|
IC PA O5B C5B C4B 1.5830 123.57 -130.39 112.67 1.5460
|
|
IC C4B O5B *C5B H5B 1.5460 112.67 -118.40 105.81 1.1212
|
|
IC H5B O5B *C5B H5BB 1.1212 105.81 -120.30 107.02 1.1216
|
|
IC O5B C5B C4B O4B 1.4711 112.67 -65.13 106.66 1.4333
|
|
IC O4B C5B *C4B C3B 1.4333 106.66 117.94 117.19 1.5726
|
|
IC O4B C5B *C4B H4B 1.4333 106.66 -117.57 108.14 1.1231
|
|
IC C5B C4B O4B C1B 1.5460 106.66 161.15 106.27 1.5561
|
|
IC C4B O4B C1B N9A 1.4333 106.27 -135.01 104.48 1.3665
|
|
IC N9A O4B *C1B C2B 1.3665 104.48 118.04 107.56 1.5706
|
|
IC N9A O4B *C1B H1B 1.3665 104.48 -122.11 105.77 1.1230
|
|
IC O4B C1B N9A C4A 1.5561 104.48 -167.54 123.65 1.3964
|
|
IC C4A C1B *N9A C8A 1.3964 123.65 175.91 129.39 1.5077
|
|
IC C1B N9A C4A C5A 1.3665 123.65 176.54 104.23 1.3404
|
|
IC C5A N9A *C4A N3A 1.3404 104.23 -177.66 128.03 1.3389
|
|
IC C1B N9A C8A N7A 1.3665 129.39 -177.54 110.74 1.3096
|
|
IC N7A N9A *C8A H8 1.3096 110.74 -178.84 117.78 1.1015
|
|
IC N9A C4A N3A C2A 1.3964 128.03 -179.44 117.21 1.3023
|
|
IC C4A N3A C2A N1A 1.3389 117.21 -2.02 118.99 1.3449
|
|
IC N1A N3A *C2A H2 1.3449 118.99 -179.11 122.69 1.1067
|
|
IC N7A C4A *C5A C6A 1.4687 115.69 177.49 117.77 1.5044
|
|
IC N1A C5A *C6A N6A 1.3921 108.15 -175.13 122.95 1.2736
|
|
IC C5A C6A N6A H62 1.5044 122.95 177.95 122.38 0.9988
|
|
IC H62 C6A *N6A H61 0.9988 122.38 176.70 120.04 0.9998
|
|
IC C3B C1B *C2B O2B 1.5998 102.40 114.04 109.82 1.4433
|
|
IC C3B C1B *C2B H2BB 1.5998 102.40 -121.62 114.39 1.1138
|
|
IC C1B C2B O2B H2B 1.5706 109.82 -166.52 105.62 0.9660
|
|
IC C2B C4B *C3B O3B 1.5998 102.32 -122.64 118.22 1.3418
|
|
IC C2B C4B *C3B H3B 1.5998 102.32 111.67 106.43 1.1331
|
|
IC C4B C3B O3B H3BB 1.5726 118.22 -55.75 108.80 0.9705
|
|
|
|
|
|
RESI FADR -2.000 ! FAD, fully reduced state
|
|
GROUP
|
|
ATOM N1 NG2R61 -0.446 ! O4 H5 H6 H71
|
|
ATOM H1 HGP1 0.344 ! || | | |
|
|
ATOM C2 CG2R63 0.474 ! H3 C4 N5 C6 C7M-H72
|
|
ATOM O2 OG2D4 -0.504 ! \ / \ / \ // \ / |
|
|
ATOM N3 NG2R61 -0.415 ! N3 C4X C5X C7 H73
|
|
ATOM H3 HGP1 0.332 ! | || | ||
|
|
ATOM C4 CG2R63 0.551 ! C2 C10 C9A C8 H81
|
|
ATOM O4 OG2D4 -0.521 ! // \ / \ / \\ / \ |
|
|
ATOM C4X CG2R62 -0.108 ! O2 N1 N10 C9 C8M-H82
|
|
ATOM N5 NG311 -0.489 ! | | | |
|
|
ATOM H5 HGPAM1 0.344 ! H1 | H9 H83
|
|
ATOM C5X CG2R61 0.124 ! H1'-C1'-H1''
|
|
ATOM C6 CG2R61 -0.235 ! |
|
|
ATOM H6 HGR61 0.171 ! |
|
|
ATOM C7 CG2R61 0.051 !
|
|
ATOM C7M CG331 -0.266
|
|
ATOM H71 HGA3 0.090
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
ATOM C8 CG2R61 0.051
|
|
ATOM C8M CG331 -0.275
|
|
ATOM H81 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
ATOM C9 CG2R61 -0.214
|
|
ATOM H9 HGR61 0.175
|
|
ATOM C9A CG2R61 0.095
|
|
ATOM N10 NG301 -0.444
|
|
ATOM C10 CG2R64 0.490
|
|
ATOM C1' CG321 -0.005
|
|
ATOM H1' HGA2 0.090
|
|
ATOM H1'' HGA2 0.090
|
|
GROUP
|
|
ATOM C2' CG311 0.140 ! |
|
|
ATOM H2' HGA1 0.090 ! H2'-C2'-O2'-HO2'
|
|
ATOM O2' OG311 -0.650 ! |
|
|
ATOM HO2' HGP1 0.420 ! HO3'-O3'-C3'-H3'
|
|
GROUP ! |
|
|
ATOM C3' CG311 0.140 ! HO4'-O4'-C4'-H4'
|
|
ATOM H3' HGA1 0.090 ! |
|
|
ATOM O3' OG311 -0.650 ! H5'-C5'-H5''
|
|
ATOM HO3' HGP1 0.420 ! |
|
|
GROUP ! O5'
|
|
ATOM C4' CG311 0.140 ! |
|
|
ATOM H4' HGA1 0.090 ! __|__
|
|
ATOM O4' OG311 -0.650 ! O1P--P--O2P
|
|
ATOM HO4' HGP1 0.420 ! ||
|
|
GROUP ! O3P--
|
|
ATOM C5' CG321 -0.080 !
|
|
ATOM H5' HGA2 0.090
|
|
ATOM H5'' HGA2 0.090
|
|
ATOM O5' OG303 -0.620
|
|
ATOM P PG1 1.500
|
|
ATOM O1P OG2P1 -0.820 !
|
|
ATOM O2P OG2P1 -0.820 ! H61 H62!
|
|
ATOM O3P OG304 -0.680 ! \ /
|
|
ATOM PA PG1 1.500 ! N6A
|
|
ATOM O1A OG2P1 -0.820 ! |
|
|
ATOM O2A OG2P1 -0.820 ! C6A
|
|
ATOM O5B OG303 -0.620 ! // \
|
|
ATOM C5B CG321 -0.080 ! N1A C5A--N7A\\
|
|
ATOM H5B HGA2 0.090 ! | || C8A-H8
|
|
ATOM H5BB HGA2 0.090 ! C2A C4A--N9A/
|
|
GROUP ! / \\ / \
|
|
ATOM C4B CG3C51 0.110 ! H2 N3A \
|
|
ATOM H4B HGA1 0.090 ! \
|
|
ATOM O4B OG3C51 -0.400 ! \
|
|
ATOM C1B CG3C51 0.110 ! \
|
|
ATOM H1B HGA1 0.090 ! O1P H5B H4B O4B \
|
|
ATOM N9A NG2R51 -0.050 ! | | \ / \ \
|
|
ATOM C5A CG2RC0 0.280 ! -PA-O5B-C5B---C4B C1B
|
|
ATOM N7A NG2R50 -0.710 ! | | \ / \
|
|
ATOM C8A CG2R53 0.340 ! O2P H5BB C3B--C2B H1B
|
|
ATOM H8 HGR52 0.120 ! / \ / \
|
|
ATOM N1A NG2R62 -0.740 ! O3B H3B O2B H2BB
|
|
ATOM C2A CG2R64 0.500 ! | |
|
|
ATOM H2 HGR62 0.130 ! H3BB H2B
|
|
ATOM N3A NG2R62 -0.750
|
|
ATOM C4A CG2RC0 0.430
|
|
ATOM C6A CG2R64 0.460
|
|
ATOM N6A NG2S3 -0.770
|
|
ATOM H61 HGP4 0.380
|
|
ATOM H62 HGP4 0.380
|
|
GROUP
|
|
ATOM C2B CG3C51 0.140
|
|
ATOM H2BB HGA1 0.090
|
|
ATOM O2B OG311 -0.650
|
|
ATOM H2B HGP1 0.420
|
|
GROUP
|
|
ATOM C3B CG3C51 0.140
|
|
ATOM H3B HGA1 0.090
|
|
ATOM O3B OG311 -0.650
|
|
ATOM H3BB HGP1 0.420
|
|
|
|
! flavin
|
|
BOND N1 C2 N1 C10 N1 H1
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 H3 N3 C4
|
|
BOND C4 O4 C4 C4X
|
|
BOND C4X N5 C4X C10
|
|
BOND N5 C5X N5 H5
|
|
BOND C5X C6 C5X C9A
|
|
BOND C6 H6 C6 C7
|
|
BOND C7 C7M C7 C8
|
|
BOND C7M H71 C7M H72 C7M H73
|
|
BOND C8 C8M C8 C9
|
|
BOND C8M H81 C8M H82 C8M H83
|
|
BOND C9 H9 C9 C9A
|
|
BOND C9A N10
|
|
BOND N10 C10 N10 C1'
|
|
BOND C1' H1' C1' H1''
|
|
IMPR C2 N1 N3 O2
|
|
IMPR C4 C4X N3 O4
|
|
|
|
! adenine, ribityl phosphate
|
|
BOND C1' C2' O2A PA H62 N6A H8 C8A
|
|
BOND N7A C8A N7A C5A O1A PA H5B C5B
|
|
BOND C8A N9A PA O5B PA O3P N6A H61
|
|
BOND N6A C6A O5B C5B C5A C6A C5A C4A
|
|
BOND C5B H5BB C5B C4B C6A N1A O4B C4B
|
|
BOND O4B C1B N9A C4A N9A C1B O3P P
|
|
BOND C4A N3A C4B H4B C4B C3B H5' C5'
|
|
BOND H1B C1B C1B C2B H5'' C5' N1A C2A
|
|
BOND HO3' O3' C5' O5' C5' C4' H3B C3B
|
|
BOND N3A C2A O1P P H4' C4' C2A H2
|
|
BOND P O5' P O2P C3B C2B C3B O3B
|
|
BOND O3' C3' C2B H2BB C2B O2B H2B O2B
|
|
BOND C4' C3' C4' O4' H3BB O3B C3' H3'
|
|
BOND C3' C2' HO4' O4' HO2' O2' C2' O2'
|
|
BOND C2' H2'
|
|
IMPR N6A H62 H61 C6A
|
|
|
|
IC C10 N1 C2 N3 1.3839 123.65 3.28 113.05 1.3837
|
|
IC N3 N1 *C2 O2 1.3837 113.05 179.69 122.60 1.2266
|
|
IC N1 C2 N3 C4 1.3909 113.05 -5.79 128.08 1.4061
|
|
IC C4 C2 *N3 H3 1.4061 128.08 -173.07 115.45 1.0166
|
|
IC C2 N3 C4 C4X 1.3837 128.08 7.16 113.41 1.4359
|
|
IC C4X N3 *C4 O4 1.4359 113.41 177.91 121.62 1.2356
|
|
IC C10 C4 *C4X N5 1.3619 121.06 -178.81 120.31 1.4136
|
|
IC C4 C4X N5 C5X 1.4359 120.31 141.79 112.97 1.4129
|
|
IC C4X N5 C5X C9A 1.4136 112.97 36.44 117.49 1.4081
|
|
IC C9A N5 *C5X C6 1.4081 117.49 176.04 123.18 1.3921
|
|
IC N5 C5X C6 C7 1.4129 123.18 -176.22 121.53 1.4017
|
|
IC C7 C5X *C6 H6 1.4017 121.53 -179.93 118.77 1.0897
|
|
IC C5X C6 C7 C8 1.3921 121.53 -0.47 119.15 1.4042
|
|
IC C8 C6 *C7 C7M 1.4042 119.15 179.59 120.01 1.5061
|
|
IC C6 C7 C7M H71 1.4017 120.01 120.86 111.52 1.0951
|
|
IC H71 C7 *C7M H72 1.0951 111.52 -120.17 110.75 1.0934
|
|
IC H71 C7 *C7M H73 1.0951 111.52 119.72 111.49 1.0956
|
|
IC C6 C7 C8 C8M 1.4017 119.15 -179.53 120.79 1.5066
|
|
IC C8M C7 *C8 C9 1.5066 120.79 179.03 119.36 1.4034
|
|
IC C7 C8 C8M H81 1.4042 120.79 59.69 111.58 1.0953
|
|
IC H81 C8 *C8M H82 1.0953 111.58 -119.72 111.52 1.0959
|
|
IC H81 C8 *C8M H83 1.0953 111.58 120.22 110.80 1.0930
|
|
IC C9A C8 *C9 H9 1.3934 121.13 179.19 118.66 1.0874
|
|
IC C9 C5X *C9A N10 1.3934 119.55 -179.55 117.27 1.4288
|
|
IC C10 C9A *N10 C1' 1.3905 113.73 -152.63 119.49 1.4509
|
|
IC C2 C10 *N1 H1 1.3909 123.65 -167.55 121.32 1.0132
|
|
IC C5X C4X *N5 H5 1.4129 112.97 -129.58 110.30 1.0208
|
|
IC C9A N10 C1' C2' 1.3890 121.33 -87.27 112.61 1.5288
|
|
IC C2' N10 *C1' H1' 1.5416 111.04 -120.71 110.17 1.1262
|
|
IC H1' N10 *C1' H1'' 1.1262 110.17 -117.46 110.44 1.1277
|
|
IC N10 C1' C2' C3' 1.4469 111.04 165.78 111.64 1.5227
|
|
IC C3' C1' *C2' O2' 1.5227 111.64 118.96 110.36 1.4200
|
|
IC C3' C1' *C2' H2' 1.5227 111.64 -119.30 110.20 1.1300
|
|
IC C1' C2' O2' HO2' 1.5416 110.36 72.88 107.20 0.9639
|
|
IC C1' C2' C3' C4' 1.5416 111.64 -71.99 113.72 1.5225
|
|
IC C4' C2' *C3' O3' 1.5225 113.72 122.83 108.76 1.4132
|
|
IC O3' C2' *C3' H3' 1.4132 108.76 118.13 107.61 1.1348
|
|
IC C2' C3' O3' HO3' 1.5227 108.76 68.98 106.04 0.9669
|
|
IC C2' C3' C4' C5' 1.5227 113.72 177.51 111.99 1.5100
|
|
IC C5' C3' *C4' O4' 1.5100 111.99 121.59 109.21 1.4166
|
|
IC C5' C3' *C4' H4' 1.5100 111.99 -123.23 111.87 1.1279
|
|
IC C3' C4' O4' HO4' 1.5225 109.21 -60.56 107.64 0.9665
|
|
IC C3' C4' C5' O5' 1.5225 111.99 55.17 107.98 1.4500
|
|
IC O5' C4' *C5' H5' 1.4500 107.98 117.47 111.40 1.1244
|
|
IC H5' C4' *C5' H5'' 1.1244 111.40 124.92 110.34 1.1250
|
|
IC C4' C5' O5' P 1.5100 107.98 145.23 121.04 1.5747
|
|
IC C5' O5' P O3P 1.4500 121.04 67.63 102.02 1.6226
|
|
IC O3P O5' *P O1P 1.6226 102.02 115.17 106.63 1.4784
|
|
IC O3P O5' *P O2P 1.6226 102.02 -112.69 111.31 1.4813
|
|
IC O5' P O3P PA 1.5747 102.02 99.13 125.98 1.6050
|
|
IC P O3P PA O5B 1.6226 125.98 -171.38 99.24 1.5830
|
|
IC O5B O3P *PA O2A 1.5830 99.24 -114.08 109.10 1.4363
|
|
IC O2A O3P *PA O1A 1.4363 109.10 -130.24 110.08 1.4652
|
|
IC O3P PA O5B C5B 1.6050 99.24 117.09 123.57 1.4711
|
|
IC PA O5B C5B C4B 1.5830 123.57 -130.39 112.67 1.5460
|
|
IC C4B O5B *C5B H5B 1.5460 112.67 -118.40 105.81 1.1212
|
|
IC H5B O5B *C5B H5BB 1.1212 105.81 -120.30 107.02 1.1216
|
|
IC O5B C5B C4B O4B 1.4711 112.67 -65.13 106.66 1.4333
|
|
IC O4B C5B *C4B C3B 1.4333 106.66 117.94 117.19 1.5726
|
|
IC O4B C5B *C4B H4B 1.4333 106.66 -117.57 108.14 1.1231
|
|
IC C5B C4B O4B C1B 1.5460 106.66 161.15 106.27 1.5561
|
|
IC C4B O4B C1B N9A 1.4333 106.27 -135.01 104.48 1.3665
|
|
IC N9A O4B *C1B C2B 1.3665 104.48 118.04 107.56 1.5706
|
|
IC N9A O4B *C1B H1B 1.3665 104.48 -122.11 105.77 1.1230
|
|
IC O4B C1B N9A C4A 1.5561 104.48 -167.54 123.65 1.3964
|
|
IC C4A C1B *N9A C8A 1.3964 123.65 175.91 129.39 1.5077
|
|
IC C1B N9A C4A C5A 1.3665 123.65 176.54 104.23 1.3404
|
|
IC C5A N9A *C4A N3A 1.3404 104.23 -177.66 128.03 1.3389
|
|
IC C1B N9A C8A N7A 1.3665 129.39 -177.54 110.74 1.3096
|
|
IC N7A N9A *C8A H8 1.3096 110.74 -178.84 117.78 1.1015
|
|
IC N9A C4A N3A C2A 1.3964 128.03 -179.44 117.21 1.3023
|
|
IC C4A N3A C2A N1A 1.3389 117.21 -2.02 118.99 1.3449
|
|
IC N1A N3A *C2A H2 1.3449 118.99 -179.11 122.69 1.1067
|
|
IC N7A C4A *C5A C6A 1.4687 115.69 177.49 117.77 1.5044
|
|
IC N1A C5A *C6A N6A 1.3921 108.15 -175.13 122.95 1.2736
|
|
IC C5A C6A N6A H62 1.5044 122.95 177.95 122.38 0.9988
|
|
IC H62 C6A *N6A H61 0.9988 122.38 176.70 120.04 0.9998
|
|
IC C3B C1B *C2B O2B 1.5998 102.40 114.04 109.82 1.4433
|
|
IC C3B C1B *C2B H2BB 1.5998 102.40 -121.62 114.39 1.1138
|
|
IC C1B C2B O2B H2B 1.5706 109.82 -166.52 105.62 0.9660
|
|
IC C2B C4B *C3B O3B 1.5998 102.32 -122.64 118.22 1.3418
|
|
IC C2B C4B *C3B H3B 1.5998 102.32 111.67 106.43 1.1331
|
|
IC C4B C3B O3B H3BB 1.5726 118.22 -55.75 108.80 0.9705
|
|
|
|
!
|
|
! amide bases
|
|
!
|
|
|
|
RESI ABMB -1.000 ! C3H6O1N1, amide base, methy, methyl analog
|
|
GROUP
|
|
ATOM C1 CG331 0.037 !
|
|
ATOM O OG2D1 -0.803 !
|
|
ATOM N1 NG2D1 -1.146 ! H121
|
|
ATOM C12 CG2O1 0.517 ! \ (-)
|
|
ATOM H2 HGA3 0.090 ! C1--N1 H2
|
|
ATOM H3 HGA3 0.090 ! / \ \ |
|
|
ATOM H4 HGA3 0.090 ! H122 H123 C12--C2-H3
|
|
ATOM C2 CG331 -0.145 ! // |
|
|
ATOM H121 HGA3 0.090 ! O H4
|
|
ATOM H122 HGA3 0.090
|
|
ATOM H123 HGA3 0.090
|
|
|
|
BOND C1 N1
|
|
BOND C2 H2
|
|
BOND C2 H3
|
|
BOND C2 H4
|
|
BOND N1 C12
|
|
BOND C12 C2
|
|
BOND C12 O
|
|
BOND C1 H121
|
|
BOND C1 H122
|
|
BOND C1 H123
|
|
|
|
IMPR C12 C1 N1 O
|
|
|
|
IC C1 N1 C12 O 1.4534 116.00 180.00 124.21 1.2212
|
|
IC O N1 *C12 C2 1.2212 124.21 180.00 119.66 1.4821
|
|
IC H121 N1 *C1 H122 1.1136 114.20 125.25 114.20 1.1136
|
|
IC H121 N1 *C1 H123 1.1136 114.20 -117.37 109.85 1.1126
|
|
IC H121 C1 N1 C12 1.1136 114.20 -62.63 116.00 1.3261
|
|
IC N1 C12 C2 H2 1.3261 119.66 -61.87 110.51 1.1071
|
|
IC H2 C12 *C2 H3 1.1071 110.51 -118.13 107.38 1.1105
|
|
IC H2 C12 *C2 H4 1.1071 110.51 123.74 110.51 1.1071
|
|
|
|
!Note new residue name and charges changed to yield a neutral terminal methyl group
|
|
RESI ABEB -1.000 ! C4H9O1N1, amide base, ethyl, methyl analog
|
|
GROUP
|
|
ATOM C1 CG321 0.127 ! H42 H43
|
|
ATOM N1 NG2D1 -1.146 ! \ /
|
|
ATOM C12 CG2O1 0.517 !H41-C4
|
|
ATOM O OG2D1 -0.803 ! \ (-)
|
|
ATOM H2 HGA2 0.090 ! C1--N1 H1
|
|
ATOM H3 HGA2 0.090 ! / \ \ |
|
|
ATOM C4 CG331 -0.270 ! H2 H3 C12--C2-H4
|
|
ATOM H41 HGA3 0.090 ! // |
|
|
ATOM H42 HGA3 0.090 ! O H5
|
|
ATOM H43 HGA3 0.090 !
|
|
ATOM C2 CG331 -0.145
|
|
ATOM H1 HGA3 0.090
|
|
ATOM H4 HGA3 0.090
|
|
ATOM H5 HGA3 0.090
|
|
|
|
BOND C1 N1
|
|
BOND C1 H2
|
|
BOND C1 H3
|
|
BOND C1 C4
|
|
BOND N1 C12
|
|
BOND C12 O
|
|
BOND C12 C2
|
|
BOND C4 H41
|
|
BOND C4 H42
|
|
BOND C4 H43
|
|
BOND C2 H1
|
|
BOND C2 H4
|
|
BOND C2 H5
|
|
IMPR C12 C2 N1 O
|
|
|
|
IC C1 N1 C12 O 1.4472 117.14 -169.74 124.23 1.2208
|
|
IC O N1 *C12 C2 1.2208 124.23 -175.91 119.62 1.4822
|
|
IC C4 N1 *C1 H2 1.5231 108.07 -117.68 112.67 1.1172
|
|
IC H2 N1 *C1 H3 1.1172 112.67 -122.85 109.06 1.1142
|
|
IC H2 C1 N1 C12 1.1172 112.67 41.24 117.14 1.3258
|
|
IC H2 C1 C4 H41 1.1172 106.74 -59.24 111.08 1.1071
|
|
IC H41 C1 *C4 H42 1.1071 111.08 -120.97 109.38 1.1110
|
|
IC H41 C1 *C4 H43 1.1071 111.08 121.05 109.38 1.1110
|
|
IC N1 C12 C2 H1 1.3258 119.62 48.97 110.47 1.1074
|
|
IC H1 C12 *C2 H4 1.1074 110.47 118.55 107.57 1.1102
|
|
IC H1 C12 *C2 H5 1.1074 110.47 -123.14 110.10 1.1068
|
|
|
|
RESI ABBM -1.000 ! C8H8O1N1, amide base, C-benzyl analog.
|
|
GROUP
|
|
ATOM C1 CG331 0.087 ! adjust from 0.037 to correct for -0.05 extra charge
|
|
ATOM N1 NG2D1 -1.146 ! H5 H6
|
|
ATOM C12 CG2O1 0.707 ! \ / (-)
|
|
ATOM O OG2D1 -0.803 ! C4--C3 N1 H3
|
|
ATOM H2 HGA3 0.090 ! / \ / \ /
|
|
ATOM H3 HGA3 0.090 ! H1-C5 C2--C12 C1
|
|
ATOM H4 HGA3 0.090 ! \ / \\ / \
|
|
ATOM C5 CG2R61 -0.115 ! C6--C7 O H2 H4
|
|
ATOM H1 HGR61 0.115 ! / \
|
|
ATOM C4 CG2R61 -0.115 ! H7 H8
|
|
ATOM H5 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H6 HGR61 0.115
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM H8 HGR61 0.115
|
|
ATOM C7 CG2R61 -0.115
|
|
ATOM H7 HGR61 0.115
|
|
|
|
BOND C1 N1
|
|
BOND C1 H2
|
|
BOND C1 H3
|
|
BOND C1 H4
|
|
BOND N1 C12
|
|
BOND C12 O
|
|
BOND C12 C2
|
|
BOND C5 H1
|
|
BOND C5 C4
|
|
BOND C5 C6
|
|
BOND C4 H5
|
|
BOND C4 C3
|
|
BOND C3 H6
|
|
BOND C3 C2
|
|
BOND C2 C7
|
|
BOND C6 H7
|
|
BOND C6 C7
|
|
BOND C7 H8
|
|
|
|
IMPR C12 C2 N1 O
|
|
|
|
IC C1 N1 C12 C2 1.4544 119.66 13.96 121.62 1.5114
|
|
IC C2 N1 *C12 O 1.5114 121.62 178.30 123.22 1.2282
|
|
IC H2 N1 *C1 H3 1.1123 112.60 122.96 114.85 1.1146
|
|
IC H2 N1 *C1 H4 1.1123 112.60 -118.04 110.69 1.1125
|
|
IC H2 C1 N1 C12 1.1123 112.60 -88.40 119.66 1.3345
|
|
IC N1 C12 C2 C7 1.3345 121.62 -131.30 118.82 1.4108
|
|
IC C7 C12 *C2 C3 1.4108 118.82 -175.31 122.65 1.4151
|
|
IC C12 C2 C3 C4 1.5114 122.65 177.80 120.74 1.3999
|
|
IC C4 C2 *C3 H6 1.3999 120.74 -179.63 119.12 1.0805
|
|
IC C2 C3 C4 C5 1.4151 120.74 -1.01 120.00 1.4003
|
|
IC C5 C3 *C4 H5 1.4003 120.00 -179.40 119.74 1.0794
|
|
IC C3 C4 C5 C6 1.3999 120.00 -0.49 120.01 1.4004
|
|
IC C6 C4 *C5 H1 1.4004 120.01 -179.20 120.02 1.0793
|
|
IC C6 C2 *C7 H8 1.4003 120.78 -179.95 119.22 1.0817
|
|
IC C7 C5 *C6 H7 1.4003 120.05 -179.43 120.30 1.0794
|
|
|
|
RESI ABNB -1.000 ! C8H8O1N1, amide base, N-benzyl analog.
|
|
GROUP
|
|
ATOM N1 NG2D1 -0.810
|
|
ATOM C12 CG2O1 0.666 ! H5 H6 O
|
|
ATOM O OG2D1 -0.803 ! \ / ||
|
|
ATOM C2 CG331 0.037 ! C4--C3 C12 H1
|
|
ATOM C5 CG2R61 -0.115 ! / \ / \ /
|
|
ATOM C4 CG2R61 -0.115 ! H4-C5 C1--N1 C2
|
|
ATOM C3 CG2R61 -0.115 ! \ / (-) / \
|
|
ATOM C1 CG2R61 -0.360 ! C6--C7 H3 H2
|
|
ATOM C7 CG2R61 -0.115 ! / \
|
|
ATOM C6 CG2R61 -0.115 ! H8 H7
|
|
ATOM H1 HGA3 0.090
|
|
ATOM H2 HGA3 0.090
|
|
ATOM H3 HGA3 0.090
|
|
ATOM H4 HGR61 0.115
|
|
ATOM H5 HGR61 0.115
|
|
ATOM H6 HGR61 0.115
|
|
ATOM H7 HGR61 0.115
|
|
ATOM H8 HGR61 0.115
|
|
|
|
BOND N1 C12
|
|
BOND N1 C1
|
|
BOND C12 O
|
|
BOND C12 C2
|
|
BOND C2 H1
|
|
BOND C2 H2
|
|
BOND C2 H3
|
|
BOND C1 C3
|
|
BOND C1 C7
|
|
BOND C5 H4
|
|
BOND C3 C4
|
|
BOND C4 H5
|
|
BOND C4 C5
|
|
BOND C3 H6
|
|
BOND C5 C6
|
|
BOND C6 C7
|
|
BOND C6 H8
|
|
BOND C7 H7
|
|
|
|
IMPR C12 C2 N1 O
|
|
|
|
IC C1 N1 C12 O 1.3797 123.97 158.19 126.11 1.2313
|
|
IC O N1 *C12 C2 1.2313 126.11 174.86 117.21 1.4835
|
|
IC C12 N1 C1 C7 1.3290 123.97 -52.88 122.99 1.4150
|
|
IC C7 N1 *C1 C3 1.4150 122.99 -166.40 119.25 1.4055
|
|
IC N1 C1 C3 C4 1.3797 119.25 173.53 122.14 1.4002
|
|
IC C4 C1 *C3 H6 1.4002 122.14 178.58 118.27 1.0807
|
|
IC C1 C3 C4 C5 1.4055 122.14 -2.85 119.84 1.3987
|
|
IC C5 C3 *C4 H5 1.3987 119.84 -178.84 119.64 1.0780
|
|
IC C3 C4 C5 C6 1.4002 119.84 -1.01 119.51 1.3987
|
|
IC C6 C4 *C5 H4 1.3987 119.51 -178.31 120.20 1.0783
|
|
IC N1 C12 C2 H1 1.3290 117.21 -39.30 109.97 1.1093
|
|
IC H1 C12 *C2 H2 1.1093 109.97 -119.86 108.42 1.1082
|
|
IC H1 C12 *C2 H3 1.1093 109.97 120.63 109.46 1.1069
|
|
IC C6 C1 *C7 H7 1.3999 121.91 179.33 118.83 1.0794
|
|
IC C7 C5 *C6 H8 1.3999 119.85 -178.53 120.39 1.0781
|
|
|
|
RESI ABSB -1.000 ! C5H5O1N2S1, amide base, 2-(methylthio)-4H-3λ2-pyrimidin-4-one
|
|
GROUP
|
|
ATOM C12 CG2O1 0.381 ! H1
|
|
ATOM O OG2D1 -0.660 ! |
|
|
ATOM N1 NG2D1 -0.870 ! H2-C4-H3
|
|
ATOM C1 CG2N2 0.559 ! | (-)
|
|
ATOM S SG311 -0.247 ! S N1 O
|
|
ATOM C4 CG331 0.110 ! \ / \ //
|
|
ATOM N2 NG2D1 -0.724 ! C1 C12
|
|
ATOM C3 CG2D1O 0.027 ! || |
|
|
ATOM HC3 HGA4 0.157 ! N2 C2
|
|
ATOM C2 CG2DC1 -0.153 ! \ // \
|
|
ATOM HC2 HGA4 0.150 ! C3 HC2
|
|
ATOM H1 HGA3 0.090 ! |
|
|
ATOM H2 HGA3 0.090 ! HC3
|
|
ATOM H3 HGA3 0.090
|
|
|
|
BOND C12 O
|
|
BOND C12 N1
|
|
BOND C12 C2
|
|
BOND N1 C1
|
|
BOND C1 S
|
|
BOND C1 N2
|
|
BOND S C4
|
|
BOND C4 H1
|
|
BOND C4 H2
|
|
BOND C4 H3
|
|
BOND N2 C3
|
|
BOND C3 HC3
|
|
BOND C3 C2
|
|
BOND C2 HC2
|
|
|
|
IMPR C12 C2 N1 O
|
|
IMPR C1 N1 N2 S
|
|
IMPR C3 C2 N2 HC3
|
|
|
|
|
|
IC O C12 N1 C1 1.2257 124.76 168.44 119.16 1.3118
|
|
IC C12 N1 C1 S 1.3466 119.16 170.72 114.61 1.7977
|
|
IC C2 N1 *C12 O 1.5277 114.59 -174.34 124.76 1.2257
|
|
IC S N1 *C1 N2 1.7977 114.61 -167.67 129.43 1.3195
|
|
IC N1 C1 S C4 1.3118 114.61 4.89 97.60 1.8217
|
|
IC N1 C1 N2 C3 1.3118 129.43 11.30 113.30 1.3409
|
|
IC C2 N2 *C3 HC3 1.3764 124.95 -176.84 117.42 1.1001
|
|
IC C3 C12 *C2 HC2 1.3764 115.22 174.21 119.09 1.0917
|
|
IC C1 S C4 H1 1.7977 97.60 178.46 110.82 1.1086
|
|
IC H1 S *C4 H2 1.1086 110.82 -119.96 111.32 1.1122
|
|
IC H1 S *C4 H3 1.1086 110.82 119.82 111.31 1.1123
|
|
|
|
!
|
|
! boron containing compounds
|
|
!
|
|
|
|
RESI BORO 0.000 ! B1O2C1H5, methyl boronic acid, neutral
|
|
GROUP
|
|
ATOM C1 CG331 -0.074
|
|
ATOM H11 HGA3 0.090 ! H11 O1-HO1
|
|
ATOM H13 HGA3 0.090 ! | /
|
|
ATOM H12 HGA3 0.090 ! H12-C1-B1
|
|
ATOM B1 BG201 -0.130 ! | \
|
|
ATOM O1 OG311 -0.533 ! H13 O2-HO2
|
|
ATOM HO1 HGP1 0.500
|
|
ATOM O2 OG311 -0.533
|
|
ATOM HO2 HGP1 0.500
|
|
|
|
BOND C1 H11
|
|
BOND C1 H12
|
|
BOND C1 H13
|
|
BOND C1 B1
|
|
BOND B1 O1
|
|
BOND B1 O2
|
|
BOND O1 HO1
|
|
BOND O2 HO2
|
|
|
|
IC C1 B1 O1 HO1 1.5491 120.45 165.90 108.46 0.9603
|
|
IC C1 B1 O2 HO2 1.5491 120.83 63.98 109.53 0.9602
|
|
IC O1 C1 *B1 O2 1.3642 120.45 -164.63 120.83 1.3713
|
|
IC H11 C1 B1 O1 1.1040 110.29 78.32 120.45 1.3642
|
|
IC H11 B1 *C1 H2 1.1040 110.29 120.27 110.36 1.1044
|
|
IC H11 B1 *C1 H3 1.1040 110.29 -119.84 110.13 1.1050
|
|
|
|
RESI BORN -1.000 ! B1O2C1H4, methyl boronic acid, -1
|
|
GROUP
|
|
ATOM C1 CG331 0.310 ! (-)
|
|
ATOM H11 HGA3 0.090 ! H11 O1
|
|
ATOM H12 HGA3 0.090 ! | /
|
|
ATOM H13 HGA3 0.090 ! H12-C1-B1
|
|
ATOM B1 BG201 -0.130 ! | \
|
|
ATOM O1 OG2D2 -0.971 ! H13 O2-HO2
|
|
ATOM O2 OG311 -0.979
|
|
ATOM HO2 HGP1 0.500
|
|
|
|
BOND C1 H11
|
|
BOND C1 H12
|
|
BOND C1 H13
|
|
BOND C1 B1
|
|
BOND B1 O1
|
|
BOND B1 O2
|
|
BOND O2 HO2
|
|
|
|
IC HO2 O2 B1 O1 0.9694 106.81 179.84 123.79 1.2906
|
|
IC O1 O2 *B1 C1 1.2906 123.79 179.97 110.42 1.6512
|
|
IC O2 B1 C1 H11 1.4741 110.42 -179.94 110.64 1.0945
|
|
IC H11 B1 *C1 H12 1.0945 110.64 120.17 112.62 1.1015
|
|
IC H11 B1 *C1 H13 1.0945 110.64 -120.17 112.63 1.1016
|
|
|
|
RESI BONN -2.000 ! B1O2C1H3, methyl boronic acid, -2
|
|
GROUP
|
|
ATOM C1 CG331 0.357 ! (-)
|
|
ATOM H11 HGA3 0.090 ! H11 O1
|
|
ATOM H12 HGA3 0.090 ! | /
|
|
ATOM H13 HGA3 0.090 ! H12-C1-B1
|
|
ATOM B1 BG201 0.685 ! | \
|
|
ATOM O1 OG2D2 -1.656 ! H13 O2
|
|
ATOM O2 OG2D2 -1.656 ! (-)
|
|
|
|
BOND C1 H11
|
|
BOND C1 H12
|
|
BOND C1 H13
|
|
BOND C1 B1
|
|
BOND B1 O1
|
|
BOND B1 O2
|
|
|
|
IC H11 C1 B1 O1 1.1021 109.17 -29.74 110.57 1.3328
|
|
IC H11 B1 *C1 H12 1.1021 109.17 119.74 109.21 1.1006
|
|
IC H11 B1 *C1 H13 1.1021 109.17 -120.52 109.17 1.1021
|
|
IC O1 C1 *B1 O2 1.3328 110.57 179.98 110.57 1.3328
|
|
IC O1 O2 *B1 C1 1.3328 138.86 179.98 110.57 1.6551
|
|
|
|
RESI BORE 0.000 ! B1O2C2H7, ethyl boronic acid, netural
|
|
GROUP
|
|
ATOM C1 CG321 0.016
|
|
ATOM C2 CG331 -0.270 ! H21 H11 O1-HO1
|
|
ATOM B1 BG201 -0.130 ! | | /
|
|
ATOM O1 OG311 -0.533 ! H22-C2--C1-B1
|
|
ATOM O2 OG311 -0.533 ! | | \
|
|
ATOM H21 HGA3 0.090 ! H23 H12 O2-HO2
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
ATOM H11 HGA2 0.090
|
|
ATOM H12 HGA2 0.090
|
|
ATOM HO1 HGP1 0.500
|
|
ATOM HO2 HGP1 0.500
|
|
|
|
BOND C1 C2
|
|
BOND C1 B1
|
|
BOND C1 H11
|
|
BOND C1 H12
|
|
BOND C2 H21
|
|
BOND C2 H22
|
|
BOND C2 H23
|
|
BOND B1 O1
|
|
BOND B1 O2
|
|
BOND O1 HO1
|
|
BOND O2 HO2
|
|
|
|
IC C2 C1 B1 O1 1.5384 113.55 0.00 121.39 1.4174
|
|
IC B1 C1 C2 H21 1.7065 113.55 180.00 110.35 1.1103
|
|
IC C2 B1 *C1 H11 1.5384 113.55 -121.49 108.00 1.1112
|
|
IC C2 B1 *C1 H12 1.5384 113.55 121.49 108.00 1.1112
|
|
IC O1 C1 *B1 O2 1.4174 121.39 -180.00 122.63 1.4289
|
|
IC H21 C1 *C2 H22 1.1103 110.35 -119.91 110.92 1.1120
|
|
IC H21 C1 *C2 H23 1.1103 110.35 119.91 110.92 1.1120
|
|
IC C1 B1 O1 HO1 1.7065 121.39 -180.00 107.46 0.9605
|
|
IC C1 B1 O2 HO2 1.7065 122.63 -0.00 110.28 0.9596
|
|
|
|
RESI BONE -1.000 ! B1O2C2H6, ethyl boronic acid, -1
|
|
GROUP
|
|
ATOM C1 CG321 0.400 ! (-)
|
|
ATOM C2 CG331 -0.270 ! H21 H11 O1
|
|
ATOM H21 HGA3 0.090 ! | | /
|
|
ATOM H22 HGA3 0.090 ! H22-C2--C1-B1
|
|
ATOM H23 HGA3 0.090 ! | | \
|
|
ATOM H11 HGA2 0.090 ! H23 H12 O2-HO2
|
|
ATOM H12 HGA2 0.090
|
|
ATOM B1 BG201 -0.130
|
|
ATOM O2 OG311 -0.971
|
|
ATOM HO2 HGP1 0.500
|
|
ATOM O1 OG2D2 -0.979
|
|
|
|
BOND C1 C2
|
|
BOND C1 H11
|
|
BOND C1 H12
|
|
BOND C1 B1
|
|
BOND C2 H21
|
|
BOND C2 H22
|
|
BOND C2 H23
|
|
BOND B1 O1
|
|
BOND B1 O2
|
|
BOND O2 HO2
|
|
|
|
IC C2 C1 B1 O2 1.5409 114.13 -48.97 113.62 1.3906
|
|
IC B1 C1 C2 H21 1.7049 114.13 179.58 110.57 1.1072
|
|
IC C2 B1 *C1 H11 1.5409 114.13 -122.13 106.38 1.1077
|
|
IC C2 B1 *C1 H12 1.5409 114.13 121.95 106.52 1.1072
|
|
IC H21 C1 *C2 H22 1.1072 110.57 -120.51 109.69 1.1120
|
|
IC H21 C1 *C2 H23 1.1072 110.57 120.77 109.94 1.1109
|
|
IC O2 C1 *B1 O1 1.3906 113.62 -178.52 124.91 1.3145
|
|
IC C1 B1 O2 HO2 1.7049 113.62 -179.44 100.60 0.9626
|
|
|
|
RESI BNNE -2.000 ! B1O2C2H6, ethyl boronic acid, -1
|
|
GROUP
|
|
ATOM C1 CG321 0.447 ! (-)
|
|
ATOM C2 CG331 -0.270 ! H21 H11 O1
|
|
ATOM H21 HGA3 0.090 ! | | /
|
|
ATOM H22 HGA3 0.090 ! H22-C2--C1-B1
|
|
ATOM H23 HGA3 0.090 ! | | \
|
|
ATOM H11 HGA2 0.090 ! H23 H12 O2
|
|
ATOM H12 HGA2 0.090 ! (-)
|
|
ATOM B1 BG201 0.685
|
|
ATOM O1 OG2D2 -1.656
|
|
ATOM O2 OG2D2 -1.656
|
|
|
|
BOND C1 C2
|
|
BOND C1 H11
|
|
BOND C1 H12
|
|
BOND C1 B1
|
|
BOND C2 H21
|
|
BOND C2 H22
|
|
BOND C2 H23
|
|
BOND B1 O1
|
|
BOND B1 O2
|
|
|
|
IC C2 C1 B1 O1 1.5522 116.41 -41.51 112.01 1.3429
|
|
IC B1 C1 C2 H21 1.6930 116.41 174.83 110.95 1.1048
|
|
IC C2 B1 *C1 H11 1.5522 116.41 -123.46 104.92 1.1030
|
|
IC C2 B1 *C1 H12 1.5522 116.41 121.72 103.86 1.1013
|
|
IC H21 C1 *C2 H22 1.1048 110.95 -120.95 108.45 1.1136
|
|
IC H21 C1 *C2 H23 1.1048 110.95 121.86 109.26 1.1098
|
|
IC O1 C1 *B1 O2 1.3429 112.01 -178.45 110.34 1.3426
|
|
|
|
RESI BORB 0.000 ! B1O2C6H7, phenyl boronic acid, neutral
|
|
GROUP
|
|
ATOM O1 OG311 -0.510 ! HO1 HO2
|
|
ATOM O2 OG311 -0.510 ! | |
|
|
ATOM C1 CG2R61 0.161 ! O1 O2
|
|
ATOM H7 HGR61 0.115 ! \ /
|
|
ATOM C2 CG2R61 -0.115 ! B1
|
|
ATOM C3 CG2R61 -0.115 ! |
|
|
ATOM C4 CG2R61 -0.115 ! H3 C1 H7
|
|
ATOM C5 CG2R61 -0.115 ! \ / \\ /
|
|
ATOM C6 CG2R61 -0.115 ! C2 C6
|
|
ATOM B1 BG201 -0.141 ! || |
|
|
ATOM H3 HGR61 0.115 ! C3 C5
|
|
ATOM H4 HGR61 0.115 ! / \ // \
|
|
ATOM H5 HGR61 0.115 ! H4 C4 H6
|
|
ATOM H6 HGR61 0.115 ! |
|
|
ATOM HO1 HGP1 0.500 ! H5
|
|
ATOM HO2 HGP1 0.500
|
|
|
|
BOND O1 B1
|
|
BOND O1 HO1
|
|
BOND O2 B1
|
|
BOND O2 HO2
|
|
BOND C2 H3
|
|
BOND C1 C2
|
|
BOND C1 C6
|
|
BOND C2 C3
|
|
BOND C3 H4
|
|
BOND C3 C4
|
|
BOND C4 H5
|
|
BOND C4 C5
|
|
BOND C5 C6
|
|
BOND C1 B1
|
|
BOND C5 H6
|
|
BOND C6 H7
|
|
|
|
IC HO1 O1 B1 C1 0.9586 110.26 -153.07 121.39 1.6707
|
|
IC O1 B1 C1 C6 1.4385 121.39 178.60 120.69 1.4110
|
|
IC C1 O1 *B1 O2 1.6707 121.39 180.00 117.23 1.4385
|
|
IC C6 B1 *C1 C2 1.4110 120.69 -180.00 120.69 1.4110
|
|
IC B1 C1 C6 C5 1.6707 120.69 -179.99 120.64 1.4021
|
|
IC C5 C1 *C6 H7 1.4021 120.64 179.90 120.68 1.0814
|
|
IC B1 C1 C2 C3 1.6707 120.69 -179.99 120.64 1.4021
|
|
IC C3 C1 *C2 H3 1.4021 120.64 179.90 120.68 1.0814
|
|
IC C1 C2 C3 C4 1.4110 120.64 -0.02 120.03 1.3994
|
|
IC C4 C2 *C3 H4 1.3994 120.03 179.99 119.93 1.0807
|
|
IC C5 C3 *C4 H5 1.3994 120.04 -180.00 119.98 1.0807
|
|
IC C4 C6 *C5 H6 1.3994 120.03 179.99 119.93 1.0807
|
|
IC O1 B1 O2 HO2 1.4385 117.23 26.93 110.26 0.9586
|
|
|
|
RESI BONB -1.000 ! B1O2C6H6, phenyl boronic acid, -1
|
|
GROUP
|
|
ATOM O1 OG2D2 -0.894 ! HO2
|
|
ATOM O2 OG311 -0.815 ! (-) |
|
|
ATOM C1 CG2R61 0.369 ! O1 O2
|
|
ATOM H7 HGR61 0.115 ! \ /
|
|
ATOM C2 CG2R61 -0.115 ! B1
|
|
ATOM C3 CG2R61 -0.115 ! |
|
|
ATOM C4 CG2R61 -0.115 ! H3 C1 H7
|
|
ATOM C5 CG2R61 -0.115 ! \ / \\ /
|
|
ATOM C6 CG2R61 -0.115 ! C2 C6
|
|
ATOM B1 BG201 -0.160 ! || |
|
|
ATOM H6 HGR61 0.115 ! C3 C5
|
|
ATOM H3 HGR61 0.115 ! / \ // \
|
|
ATOM H4 HGR61 0.115 ! H4 C4 H6
|
|
ATOM H5 HGR61 0.115 ! |
|
|
ATOM HO2 HGP1 0.500 ! H5
|
|
|
|
BOND O1 B1
|
|
BOND O2 B1
|
|
BOND O2 HO2
|
|
BOND C2 H3
|
|
BOND C1 C2
|
|
BOND C1 C6
|
|
BOND C2 C3
|
|
BOND C3 H4
|
|
BOND C3 C4
|
|
BOND C4 H5
|
|
BOND C4 C5
|
|
BOND C5 C6
|
|
BOND C1 B1
|
|
BOND C5 H6
|
|
BOND C6 H7
|
|
|
|
IC O1 B1 C1 C6 1.3276 125.17 180.00 122.43 1.4128
|
|
IC B1 C1 C6 C5 1.6765 122.43 -180.00 120.91 1.4023
|
|
IC B1 C1 C2 C3 1.6765 119.30 180.00 120.93 1.4025
|
|
IC C1 O1 *B1 O2 1.6765 125.17 180.00 120.78 1.4069
|
|
IC C6 B1 *C1 C2 1.4128 122.43 -180.00 119.30 1.4109
|
|
IC C5 C1 *C6 H7 1.4023 120.91 180.00 119.33 1.0807
|
|
IC C3 C1 *C2 H3 1.4025 120.93 -180.00 119.39 1.0823
|
|
IC C1 C2 C3 C4 1.4109 120.93 -0.00 119.90 1.4002
|
|
IC C4 C2 *C3 H4 1.4002 119.90 -180.00 119.70 1.0800
|
|
IC C4 C6 *C5 H6 1.4002 119.89 180.00 119.78 1.0799
|
|
IC C5 C3 *C4 H5 1.4002 120.10 -180.00 119.93 1.0800
|
|
IC O1 B1 O2 HO2 1.3276 120.78 -0.00 101.24 0.9611
|
|
|
|
RESI BNNB -2.000 ! B1O2C6H5, phenyl boronic acid, -2
|
|
!charge on C1 adjusted from 0.353 to 0.583 to correct for total charge of -2.23
|
|
GROUP
|
|
ATOM O1 OG2D2 -1.365 ! (-) (-)
|
|
ATOM O2 OG2D2 -1.365 ! O1 O2
|
|
ATOM C1 CG2R61 0.583 ! \ /
|
|
ATOM H6 HGR61 -0.115 ! B1
|
|
ATOM C2 CG2R61 -0.115 ! |
|
|
ATOM C3 CG2R61 -0.115 ! H3 C1 H7
|
|
ATOM C4 CG2R61 -0.115 ! \ / \\ /
|
|
ATOM C5 CG2R61 -0.115 ! C2 C6
|
|
ATOM C6 CG2R61 -0.115 ! || |
|
|
ATOM B1 BG201 0.377 ! C3 C5
|
|
ATOM H7 HGR61 0.115 ! / \ // \
|
|
ATOM H3 HGR61 0.115 ! H4 C4 H6
|
|
ATOM H4 HGR61 0.115 ! |
|
|
ATOM H5 HGR61 0.115 ! H5
|
|
|
|
BOND O1 B1
|
|
BOND O2 B1
|
|
BOND C2 H3
|
|
BOND C1 C2
|
|
BOND C1 C6
|
|
BOND C2 C3
|
|
BOND C3 H4
|
|
BOND C3 C4
|
|
BOND C4 H5
|
|
BOND C4 C5
|
|
BOND C5 C6
|
|
BOND C1 B1
|
|
BOND C5 H6
|
|
BOND C6 H7
|
|
|
|
IC O1 B1 C1 C6 1.3560 111.56 161.69 121.83 1.4163
|
|
IC B1 C1 C2 C3 1.6728 119.51 179.69 120.68 1.3949
|
|
IC C1 C2 C3 C4 1.4112 120.68 0.18 119.53 1.3977
|
|
IC C1 O1 *B1 O2 1.6728 111.56 -179.52 136.21 1.3530
|
|
IC C6 B1 *C1 C2 1.4163 121.83 -179.82 119.51 1.4112
|
|
IC C3 C1 *C2 H3 1.3949 120.68 -179.17 118.67 1.0849
|
|
IC C4 C2 *C3 H4 1.3977 119.53 -179.85 119.03 1.0758
|
|
IC C2 C3 C4 C5 1.3949 119.53 -0.06 121.14 1.3971
|
|
IC C5 C3 *C4 H5 1.3971 121.14 -180.00 119.59 1.0769
|
|
IC C6 C4 *C5 H6 1.3971 119.25 179.91 121.29 1.0774
|
|
IC C5 C1 *C6 H7 1.3971 120.75 -179.30 118.08 1.0844
|
|
|
|
RESI BICB 0.000 ! B1O2C7H7, bicyclic boronic acid, neutral; benzo[c][1,2]oxaborol-1(3H)-ol
|
|
GROUP
|
|
ATOM C1 CG2RC0 0.222 ! H2 H1
|
|
ATOM C2 CG2R61 -0.115 ! | |
|
|
ATOM H2 HGR61 0.115 ! H3 C2 O1
|
|
ATOM C3 CG2R61 -0.115 ! \ / \\ /
|
|
ATOM H3 HGR61 0.115 ! C3 C1--B1
|
|
ATOM C4 CG2R61 -0.115 ! || | \
|
|
ATOM H4 HGR61 0.115 ! || | O2
|
|
ATOM C5 CG2R61 -0.115 ! || | /
|
|
ATOM C6 CG2RC0 0.222 ! C4 C6--C7
|
|
ATOM H5 HGR61 0.115 ! / \ // | \
|
|
ATOM C7 CG3C52 -0.034 ! H4 C5 H6 H7
|
|
ATOM H6 HGA2 0.090 ! |
|
|
ATOM H7 HGA2 0.090 ! H5
|
|
ATOM O2 OG3C51 -0.313
|
|
ATOM B1 BG201 -0.209
|
|
ATOM O1 OG311 -0.568
|
|
ATOM H1 HGP1 0.500
|
|
|
|
BOND C1 C2
|
|
BOND C1 C6
|
|
BOND C1 B1
|
|
BOND C2 H2
|
|
BOND C2 C3
|
|
BOND C3 H3
|
|
BOND C3 C4
|
|
BOND C4 H4
|
|
BOND C4 C5
|
|
BOND C5 C6
|
|
BOND C5 H5
|
|
BOND C6 C7
|
|
BOND C7 H6
|
|
BOND C7 H7
|
|
BOND C7 O2
|
|
BOND O2 B1
|
|
BOND B1 O1
|
|
BOND O1 H1
|
|
|
|
IC C1 C2 C3 C4 1.3884 119.39 -0.00 120.19 1.4008
|
|
IC C6 C1 C2 C3 1.4051 120.55 -0.00 119.39 1.4014
|
|
IC C2 C3 C4 C5 1.4014 120.19 0.00 120.16 1.4011
|
|
IC B1 C6 *C1 C2 1.5755 105.65 -180.00 120.55 1.3884
|
|
IC C3 C1 *C2 H2 1.4014 119.39 -180.00 120.07 1.0812
|
|
IC C4 C2 *C3 H3 1.4008 120.19 -180.00 119.82 1.0815
|
|
IC C5 C3 *C4 H4 1.4011 120.16 -180.00 119.81 1.0816
|
|
IC C6 C4 *C5 H5 1.3900 119.55 180.00 120.50 1.0797
|
|
IC C5 C1 *C6 C7 1.3900 120.17 180.00 109.51 1.5351
|
|
IC C1 C6 C7 O2 1.4051 109.51 0.00 107.07 1.4375
|
|
IC O2 C6 *C7 H6 1.4375 107.07 -118.58 113.98 1.1022
|
|
IC H6 C6 *C7 H7 1.1022 113.98 -122.85 113.98 1.1022
|
|
IC O2 C1 *B1 O1 1.4251 107.85 -180.00 128.01 1.4375
|
|
IC C1 B1 O1 H1 1.5755 128.01 180.00 108.64 0.9619
|
|
|
|
RESI BINB -1.000 ! B1O2C7H6, bicyclic boronic acid, -1; 1-(λ1-oxidaneyl)-1,3-dihydrobenzo[c][1,2]oxaborole
|
|
GROUP
|
|
ATOM C1 CG2RC0 0.205 ! H2
|
|
ATOM C2 CG2R61 -0.115 ! | (-)
|
|
ATOM H2 HGR61 0.115 ! H3 C2 O1
|
|
ATOM C3 CG2R61 -0.115 ! \ / \\ /
|
|
ATOM H3 HGR61 0.115 ! C3 C1--B1
|
|
ATOM C4 CG2R61 -0.115 ! || | \
|
|
ATOM H4 HGR61 0.115 ! || | O2
|
|
ATOM C5 CG2R61 -0.115 ! || | /
|
|
ATOM C6 CG2RC0 0.205 ! C4 C6--C7
|
|
ATOM H5 HGR61 0.115 ! / \ // | \
|
|
ATOM C7 CG3C52 -0.034 ! H4 C5 H6 H7
|
|
ATOM H6 HGA2 0.090 ! |
|
|
ATOM H7 HGA2 0.090 ! H5
|
|
ATOM O2 OG3C51 -0.439
|
|
ATOM B1 BG201 -0.269
|
|
ATOM O1 OG2D2 -0.848
|
|
|
|
BOND C1 C2
|
|
BOND C1 C6
|
|
BOND C1 B1
|
|
BOND C2 H2
|
|
BOND C2 C3
|
|
BOND C3 H3
|
|
BOND C3 C4
|
|
BOND C4 H4
|
|
BOND C4 C5
|
|
BOND C5 C6
|
|
BOND C5 H5
|
|
BOND C6 C7
|
|
BOND C7 H6
|
|
BOND C7 H7
|
|
BOND C7 O2
|
|
BOND O2 B1
|
|
BOND B1 O1
|
|
|
|
IC C6 C1 C2 C3 1.4007 120.44 0.00 119.62 1.4016
|
|
IC C1 C2 C3 C4 1.3885 119.62 -0.00 120.05 1.4013
|
|
IC C2 C3 C4 C5 1.4016 120.05 -0.00 120.04 1.4018
|
|
IC B1 C6 *C1 C2 1.5745 106.65 -180.00 120.44 1.3885
|
|
IC C3 C1 *C2 H2 1.4016 119.62 180.00 118.98 1.0811
|
|
IC C4 C2 *C3 H3 1.4013 120.05 -180.00 119.61 1.0801
|
|
IC C5 C3 *C4 H4 1.4018 120.04 180.00 119.89 1.0802
|
|
IC C6 C4 *C5 H5 1.3916 119.61 180.00 120.79 1.0784
|
|
IC C5 C1 *C6 C7 1.3916 120.24 180.00 109.46 1.5285
|
|
IC C1 C6 C7 O2 1.4007 109.46 0.00 106.72 1.4322
|
|
IC O2 C6 *C7 H6 1.4322 106.72 -118.06 114.16 1.1005
|
|
IC H6 C6 *C7 H7 1.1005 114.16 -123.89 114.16 1.1005
|
|
IC O2 C1 *B1 O1 1.4344 106.21 180.00 126.49 1.3433
|
|
|
|
RESI ASBB 0.000 ! 1-[(2-aminoethyl)sulfanyl]butan-1-one
|
|
GROUP
|
|
ATOM N9 NG321 -0.875 !
|
|
ATOM C10 CG321 0.101 !
|
|
ATOM H11 HGA2 0.090 !
|
|
ATOM H12 HGA2 0.090 ! H221 H20 H67 O34 H68 H11 H91
|
|
ATOM C13 CG321 -0.063 ! | | | || | | /
|
|
ATOM H14 HGA2 0.090 ! H23--C22--C19--C17--C16--S15--C13--C10--N9
|
|
ATOM S15 SG311 -0.230 ! | | | | | \
|
|
ATOM C16 CG2O2 0.697 ! H66 H21 H18 H14 H12 H69
|
|
ATOM C17 CG321 -0.221 !
|
|
ATOM H18 HGA2 0.090 !
|
|
ATOM C19 CG321 -0.181 !
|
|
ATOM H20 HGA2 0.090 !
|
|
ATOM H21 HGA2 0.090 !
|
|
ATOM C22 CG331 -0.272 !
|
|
ATOM H23 HGA3 0.090 !
|
|
ATOM O34 OG2D1 -0.580 !
|
|
ATOM H66 HGA3 0.090 !
|
|
ATOM H221 HGA3 0.090 !
|
|
ATOM H67 HGA2 0.090 !
|
|
ATOM H68 HGA2 0.090 !
|
|
ATOM H69 HGPAM2 0.317 !
|
|
ATOM H91 HGPAM2 0.317 !
|
|
|
|
BOND N9 C10
|
|
BOND N9 H69
|
|
BOND N9 H91
|
|
BOND C10 H11
|
|
BOND C10 H12
|
|
BOND C10 C13
|
|
BOND C13 H14
|
|
BOND C13 S15
|
|
BOND C13 H68
|
|
BOND S15 C16
|
|
BOND C16 C17
|
|
BOND C16 O34
|
|
BOND C17 H18
|
|
BOND C17 C19
|
|
BOND C17 H67
|
|
BOND C19 H20
|
|
BOND C19 H21
|
|
BOND C19 C22
|
|
BOND C22 H23
|
|
BOND C22 H66
|
|
BOND C22 H221
|
|
IMPR C16 C17 O34 S15
|
|
|
|
IC N9 C10 C13 S15 1.4861 117.27 -179.57 113.98 1.8312
|
|
IC C10 C13 S15 C16 1.5393 113.98 -178.54 98.06 1.7249
|
|
IC C13 C10 N9 H91 1.5393 117.27 -179.38 113.74 1.0158
|
|
IC H69 C10 *N9 H91 1.0159 113.43 -121.12 113.74 1.0158
|
|
IC H69 N9 C10 C13 1.0159 113.43 -58.26 117.27 1.5393
|
|
IC C13 N9 *C10 H11 1.5393 117.27 -121.68 108.43 1.1181
|
|
IC H11 N9 *C10 H12 1.1181 108.43 -115.59 108.98 1.1169
|
|
IC S15 C10 *C13 H14 1.8312 113.98 -122.67 107.95 1.1133
|
|
IC H14 C10 *C13 H68 1.1133 107.95 -114.78 107.78 1.1138
|
|
IC C10 C13 S15 C16 1.5393 113.98 -178.54 98.06 1.7249
|
|
IC C13 S15 C16 C17 1.8312 98.06 -178.19 108.82 1.5162
|
|
IC C17 S15 *C16 O34 1.5162 108.82 179.77 124.30 1.2150
|
|
IC S15 C16 C17 C19 1.7249 108.82 179.99 110.86 1.5417
|
|
IC C19 C16 *C17 H18 1.5417 110.86 -120.39 109.34 1.1111
|
|
IC H18 C16 *C17 H67 1.1111 109.34 -119.19 109.37 1.1110
|
|
IC C16 C17 C19 C22 1.5162 110.86 179.99 112.95 1.5297
|
|
IC C22 C17 *C19 H20 1.5297 112.95 -121.64 109.16 1.1150
|
|
IC H20 C17 *C19 H21 1.1150 109.16 -116.73 109.15 1.1151
|
|
IC C17 C19 C22 H23 1.5417 112.95 -60.06 110.59 1.1113
|
|
IC H23 C19 *C22 H66 1.1113 110.59 120.10 110.58 1.1114
|
|
IC H23 C19 *C22 H221 1.1113 110.59 -119.96 110.52 1.1116
|
|
|
|
!2021 new compounds based on non-standard amino acid parametrization
|
|
! Contributors: ac_aa = Anastasia Croitoru and Alexey Aleksandrov
|
|
|
|
RESI SM001 0.000 ! 3-methyl-1H-indol-7-olate
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HE3
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CE3
|
|
ATOM HB2 HGA3 0.090 ! | / \\
|
|
GROUP ! HB3--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM CG CG2R51 -0.070 ! | || || |
|
|
ATOM CD1 CG2R51 -0.079 ! HB2 CD1 CE2 CH2-HH2
|
|
ATOM HD1 HGR52 0.163 ! / \ / \ //
|
|
ATOM CD2 CG2RC0 0.078 ! HD1 NE1 CZ2
|
|
ATOM NE1 NG2R51 -0.431 ! | |
|
|
ATOM HE1 HGP1 0.356 ! HE1 OZ2
|
|
ATOM CE2 CG2RC0 0.244 ! \
|
|
ATOM CZ2 CG2R61 0.058 ! HZ2
|
|
ATOM OZ2 OG311 -0.536
|
|
ATOM HZ2 HGP1 0.434
|
|
ATOM CE3 CG2R61 -0.276
|
|
ATOM HE3 HGR61 0.177
|
|
ATOM CZ3 CG2R61 -0.260
|
|
ATOM HZ3 HGR61 0.174
|
|
ATOM CH2 CG2R61 -0.189
|
|
ATOM HH2 HGR61 0.157
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CZ2 OZ2 CZ2 CH2
|
|
BOND OZ2 HZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 HH2
|
|
|
|
IC CG HB3 *CB HB1 1.4958 111.46 121.80 107.79 1.0940
|
|
IC HB1 HB3 *CB HB2 1.0940 107.79 115.87 107.42 1.0954
|
|
IC HB3 CB CG CD2 1.0956 111.46 -59.93 126.45 1.4342
|
|
IC CD2 CB *CG CD1 1.4342 126.45 -179.84 127.01 1.3796
|
|
IC CB CG CD1 NE1 1.4958 127.01 179.99 109.78 1.3811
|
|
IC NE1 CG *CD1 HD1 1.3811 109.78 179.84 129.63 1.0829
|
|
IC CG CD1 NE1 CE2 1.3796 109.78 0.03 108.81 1.3700
|
|
IC CE2 CD1 *NE1 HE1 1.3700 108.81 -180.00 126.50 1.0114
|
|
IC CD2 NE1 *CE2 CZ2 1.4176 108.08 -179.37 129.53 1.4005
|
|
IC NE1 CE2 CZ2 CH2 1.3700 129.53 -179.99 117.78 1.3864
|
|
IC CH2 CE2 *CZ2 OZ2 1.3864 117.78 179.56 116.55 1.3791
|
|
IC CE2 CZ2 OZ2 HZ2 1.4005 116.55 -179.91 108.00 0.9743
|
|
IC CE2 CG *CD2 CE3 1.4176 106.80 -179.51 134.25 1.4105
|
|
IC CG CD2 CE3 CZ3 1.4342 134.25 -179.94 118.50 1.3867
|
|
IC CZ3 CD2 *CE3 HE3 1.3867 118.50 179.44 120.92 1.0874
|
|
IC CH2 CE3 *CZ3 HZ3 1.4151 121.82 -179.48 119.71 1.0874
|
|
IC CZ3 CZ2 *CH2 HH2 1.4151 120.55 -179.42 119.74 1.0900
|
|
|
|
RESI SM002 -1.000 ! 2-(methylsulfanyl)propanoic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 !
|
|
ATOM HA2 HGA3 0.090 !
|
|
ATOM CA CG331 -0.270 ! HA2 HB OD1
|
|
ATOM HA HGA3 0.090 ! | | //
|
|
ATOM CB CG311 -0.221 ! HA-CA--CB--CG
|
|
ATOM HB HGA1 0.090 ! | | \
|
|
ATOM SB SG311 -0.167 ! HA3 SB OD2(-)
|
|
ATOM CSB CG331 -0.245 ! |
|
|
ATOM HSB1 HGA3 0.090 ! CSB-HSB3
|
|
ATOM HSB2 HGA3 0.090 ! / \
|
|
ATOM HSB3 HGA3 0.090 ! HSB1 HSB2
|
|
ATOM CG CG2O3 0.669
|
|
ATOM OD1 OG2D2 -0.698
|
|
ATOM OD2 OG2D2 -0.698
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB SB CB CG
|
|
BOND SB CSB
|
|
BOND CSB HSB1 CSB HSB2 CSB HSB3
|
|
BOND CG OD1 CG OD2
|
|
IMPR CG OD2 OD1 CB
|
|
|
|
IC CB HA3 *CA HA2 1.5237 109.23 -122.24 108.33 1.0978
|
|
IC HA2 HA3 *CA HA 1.0978 108.33 -118.95 108.42 1.0934
|
|
IC HA3 CA CB SB 1.0971 109.23 -174.83 107.84 1.8322
|
|
IC SB CA *CB CG 1.8322 107.84 -122.65 111.47 1.5621
|
|
IC SB CA *CB HB 1.8322 107.84 117.70 110.83 1.0956
|
|
IC CA CB SB CSB 1.5237 107.84 -159.33 99.99 1.8098
|
|
IC CB SB CSB HSB1 1.8322 99.99 -178.82 107.21 1.0949
|
|
IC HSB1 SB *CSB HSB2 1.0949 107.21 -119.15 110.00 1.0922
|
|
IC HSB1 SB *CSB HSB3 1.0949 107.21 119.76 111.42 1.0931
|
|
IC CA CB CG OD1 1.5237 111.47 50.01 116.03 1.2652
|
|
IC OD1 CB *CG OD2 1.2652 116.03 179.43 114.57 1.2710
|
|
|
|
RESI SM003 0.000 ! (3R)-3-(ethylsulfanyl)-5-methyl-2,3-dihydro-1,2-oxazole
|
|
GROUP
|
|
ATOM CA CG331 -0.270 ! HX
|
|
ATOM HA HGA3 0.090 ! |
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 NX--OF
|
|
ATOM HA2 HGA3 0.090 ! | | / |
|
|
ATOM CB CG321 -0.064 ! HA-CA--CB--SG--CD |
|
|
ATOM HB1 HGA2 0.090 ! | | / \ __ |
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 HD CE--CF
|
|
ATOM SG SG311 -0.213 ! | \
|
|
ATOM CD CG3C51 0.312 ! HE CI-HI1
|
|
ATOM HD HGA1 0.090 ! / \
|
|
ATOM NX NG3C51 -0.479 ! HI2 HI3
|
|
ATOM HX HGP1 0.307
|
|
ATOM CE CG2R51 -0.473
|
|
ATOM HE HGR51 0.212
|
|
ATOM OF OG3C51 -0.178
|
|
ATOM CF CG2R51 0.168
|
|
ATOM CI CG331 0.111
|
|
ATOM HI1 HGA3 0.009
|
|
ATOM HI2 HGA3 0.009
|
|
ATOM HI3 HGA3 0.009
|
|
|
|
BOND CA HA CA HA3 CA HA2 CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD HD CD NX CD CE
|
|
BOND NX HX NX OF
|
|
BOND CE HE CE CF
|
|
BOND OF CF
|
|
BOND CF CI
|
|
BOND CI HI1 CI HI2 CI HI3
|
|
|
|
|
|
|
|
IC HA CB *CA HA3 1.0932 111.12 119.62 109.94 1.0931
|
|
IC HA CB *CA HA2 1.0932 111.12 -120.60 111.11 1.0930
|
|
IC HA CA CB SG 1.0932 111.12 60.66 109.58 1.8224
|
|
IC SG CA *CB HB1 1.8224 109.58 -120.73 110.69 1.0919
|
|
IC HB1 CA *CB HB2 1.0919 110.69 -119.75 110.40 1.0944
|
|
IC CA CB SG CD 1.5237 109.58 176.61 99.35 1.8090
|
|
IC CB SG CD CE 1.8224 99.35 -170.91 113.73 1.5003
|
|
IC CE SG *CD NX 1.5003 113.73 -115.99 110.82 1.4865
|
|
IC NX SG *CD HD 1.4865 110.82 -119.06 108.03 1.0985
|
|
IC SG CD NX OF 1.8090 110.82 145.07 104.52 1.4750
|
|
IC OF CD *NX HX 1.4750 104.52 -105.81 104.78 1.0287
|
|
IC SG CD CE CF 1.8090 113.73 -137.34 107.18 1.3401
|
|
IC CF CD *CE HE 1.3401 107.18 -172.22 125.54 1.0819
|
|
IC OF CE *CF CI 1.3836 113.47 -177.70 132.65 1.4873
|
|
IC CE CF CI HI1 1.3401 132.65 -121.62 110.43 1.0946
|
|
IC HI1 CF *CI HI2 1.0946 110.43 120.87 110.31 1.0913
|
|
IC HI1 CF *CI HI3 1.0946 110.43 -118.84 110.01 1.0938
|
|
|
|
RESI SM004 0.000 ! 5-methyl-2,3-dihydro-1,2-oxazole
|
|
GROUP
|
|
ATOM HD2 HGA2 0.090 ! HX
|
|
ATOM CD CG3C52 0.182 ! |
|
|
ATOM HD HGA2 0.090 ! NX--OF
|
|
ATOM NX NG3C51 -0.595 ! / |
|
|
ATOM HX HGP1 0.346 ! HD2-CD |
|
|
ATOM CE CG2R51 -0.479 ! / \ __ |
|
|
ATOM HE HGR51 0.233 ! HD CE--CF
|
|
ATOM OF OG3C51 -0.162 ! | \
|
|
ATOM CF CG2R51 0.219 ! HE CI--HI1
|
|
ATOM CI CG331 -0.194 ! / \
|
|
ATOM HI1 HGA3 0.090 ! HI2 HI3
|
|
ATOM HI2 HGA3 0.090
|
|
ATOM HI3 HGA3 0.090
|
|
|
|
BOND HD2 CD
|
|
BOND CD HD CD NX CD CE
|
|
BOND NX HX NX OF
|
|
BOND CE HE CE CF
|
|
BOND OF CF
|
|
BOND CF CI
|
|
BOND CI HI1 CI HI2 CI HI3
|
|
|
|
|
|
|
|
IC CE HD2 *CD NX 1.5061 115.28 -115.46 108.59 1.4797
|
|
IC NX HD2 *CD HD 1.4797 108.59 -118.27 108.18 1.0976
|
|
IC HD2 CD NX OF 1.0955 108.59 147.76 104.12 1.4725
|
|
IC OF CD *NX HX 1.4725 104.12 -105.54 105.89 1.0280
|
|
IC HD2 CD CE CF 1.0955 115.28 -137.24 106.73 1.3399
|
|
IC CF CD *CE HE 1.3399 106.73 -172.06 126.47 1.0810
|
|
IC OF CE *CF CI 1.3860 113.19 -178.08 133.02 1.4879
|
|
IC CE CF CI HI1 1.3399 133.02 -121.26 110.72 1.0928
|
|
IC HI1 CF *CI HI2 1.0928 110.72 121.00 110.29 1.0919
|
|
IC HI1 CF *CI HI3 1.0928 110.72 -118.95 109.93 1.0943
|
|
|
|
RESI SM005 -1.000 ! 2-oxopentanoic acid
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HG1 HD1 OE OZ1
|
|
ATOM CB CG331 -0.270 ! | | | || //
|
|
ATOM HB2 HGA3 0.090 ! HB3--CB--CG--CD--CE--CZ
|
|
ATOM HB1 HGA3 0.090 ! | | | \
|
|
GROUP ! HB2 HG2 HD2 OZ2(-)
|
|
ATOM CG CG321 -0.180
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM CD CG321 -0.244
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM CE CG2O5 0.249
|
|
ATOM OE OG2D3 -0.421
|
|
ATOM CZ CG2O3 0.626
|
|
ATOM OZ1 OG2D2 -0.695
|
|
ATOM OZ2 OG2D2 -0.695
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB CG
|
|
BOND CG HG2 CG HG1 CG CD
|
|
BOND CD HD2 CD HD1 CD CE
|
|
BOND CE OE CE CZ
|
|
BOND CZ OZ1 CZ OZ2
|
|
IMPR CE CZ CD OE
|
|
IMPR CZ OZ1 OZ2 CE
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB2 1.5275 111.63 122.09 107.79 1.0973
|
|
IC HB2 HB3 *CB HB1 1.0973 107.79 115.84 107.88 1.0969
|
|
IC HB3 CB CG CD 1.0971 111.63 179.93 112.24 1.5223
|
|
IC CD CB *CG HG2 1.5223 112.24 -121.73 110.17 1.0968
|
|
IC HG2 CB *CG HG1 1.0968 110.17 -116.49 110.20 1.0957
|
|
IC CB CG CD CE 1.5275 112.24 -179.75 114.43 1.5222
|
|
IC CE CG *CD HD2 1.5222 114.43 121.31 111.05 1.1007
|
|
IC HD2 CG *CD HD1 1.1007 111.05 117.54 111.29 1.0996
|
|
IC CG CD CE CZ 1.5223 114.43 178.88 114.74 1.5301
|
|
IC CZ CD *CE OE 1.5301 114.74 179.10 121.14 1.2394
|
|
IC CD CE CZ OZ1 1.5222 114.74 77.10 113.24 1.2695
|
|
IC OZ1 CE *CZ OZ2 1.2695 113.24 -177.64 115.39 1.2651
|
|
|
|
RESI SM006 0.000 ! (ethylsulfanyl)peroxol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA3 HB1
|
|
ATOM HA2 HGA3 0.090 ! | |
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--OD--OE--HE
|
|
ATOM HA HGA3 0.090 ! | |
|
|
GROUP ! HA2 HB2
|
|
ATOM CB CG321 0.023
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG301 -0.012
|
|
ATOM OD OG301 -0.213
|
|
ATOM OE OG311 -0.421
|
|
ATOM HE HGP1 0.443
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG OD
|
|
BOND OD OE
|
|
BOND OE HE
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5258 111.40 -122.89 108.41 1.0932
|
|
IC HA2 HA3 *CA HA 1.0932 108.41 -116.70 107.90 1.0931
|
|
IC HA3 CA CB SG 1.0942 111.40 -60.63 108.93 1.8047
|
|
IC SG CA *CB HB1 1.8047 108.93 119.68 111.15 1.0923
|
|
IC HB1 CA *CB HB2 1.0923 111.15 121.27 110.98 1.0930
|
|
IC CA CB SG OD 1.5258 108.93 178.21 100.09 1.6793
|
|
IC CB SG OD OE 1.8047 100.09 78.74 109.34 1.4940
|
|
IC SG OD OE HE 1.6793 109.34 95.45 98.59 0.9797
|
|
|
|
RESI SM007 0.000 ! [(difluoromethyl)sulfanyl]ethane
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HG1 FZ1
|
|
ATOM CB CG331 -0.270 ! | | |
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB--CG--SD--CE-HE
|
|
ATOM HB2 HGA3 0.090 ! | | |
|
|
GROUP ! HB2 HG2 FZ2
|
|
ATOM CG CG321 0.019
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM SD SG311 -0.124
|
|
ATOM CE CG312 0.011
|
|
ATOM HE HGA7 0.218
|
|
ATOM FZ1 FGA2 -0.152
|
|
ATOM FZ2 FGA2 -0.152
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG SD
|
|
BOND SD CE
|
|
BOND CE HE CE FZ1 CE FZ2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5231 109.57 -121.41 108.14 1.0922
|
|
IC HB1 HB3 *CB HB2 1.0922 108.14 -117.22 108.13 1.0933
|
|
IC HB3 CB CG SD 1.0932 109.57 179.97 109.39 1.8225
|
|
IC SD CB *CG HG1 1.8225 109.39 -119.50 110.98 1.0917
|
|
IC HG1 CB *CG HG2 1.0917 110.98 -120.98 110.97 1.0914
|
|
IC CB CG SD CE 1.5231 109.39 179.82 97.79 1.7882
|
|
IC CG SD CE FZ1 1.8225 97.79 -59.19 111.61 1.3713
|
|
IC FZ1 SD *CE FZ2 1.3713 111.61 118.28 111.57 1.3712
|
|
IC FZ1 SD *CE HE 1.3713 111.61 -120.85 109.95 1.0922
|
|
|
|
RESI SM008 0.000 ! 2-fluoro-5-methyl-1H-imidazole
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1 F1
|
|
ATOM CB CG331 -0.163 ! \ /
|
|
ATOM HB1 HGA3 0.090 ! HB1 ND1--CE1
|
|
ATOM HB2 HGA3 0.090 ! | / ||
|
|
ATOM CG CG2R51 -0.083 ! HB3-CB--CG ||
|
|
ATOM CD2 CG2R51 0.151 ! | \\ ||
|
|
ATOM HD2 HGR52 0.104 ! HB2 CD2--NE2
|
|
ATOM ND1 NG2R51 -0.371 ! |
|
|
ATOM HD1 HGP1 0.348 ! HD2
|
|
ATOM NE2 NG2R50 -0.668
|
|
ATOM CE1 CG2R53 0.583
|
|
ATOM F1 FGR1 -0.171
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD2 CG ND1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND ND1 HD1 ND1 CE1
|
|
BOND NE2 CE1
|
|
BOND CE1 F1
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4890 111.95 123.82 108.06 1.0950
|
|
IC HB1 HB3 *CB HB2 1.0950 108.06 116.25 107.81 1.0924
|
|
IC HB3 CB CG ND1 1.0956 111.95 60.79 122.97 1.3891
|
|
IC ND1 CB *CG CD2 1.3891 122.97 180.00 132.91 1.3768
|
|
IC CB CG CD2 NE2 1.4890 132.91 180.00 111.97 1.3875
|
|
IC NE2 CG *CD2 HD2 1.3875 111.97 180.00 127.40 1.0820
|
|
IC CB CG ND1 CE1 1.4890 122.97 180.00 106.41 1.3588
|
|
IC CE1 CG *ND1 HD1 1.3588 106.41 -179.93 127.63 1.0130
|
|
IC NE2 ND1 *CE1 F1 1.3022 114.28 180.00 119.41 1.3371
|
|
|
|
RESI SM009 0.000 ! 2-fluoro-4-methyl-1H-imidazole
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! F1
|
|
ATOM CB CG331 -0.270 ! __ /
|
|
ATOM HB1 HGA3 0.090 ! HB1 ND1--CE1
|
|
ATOM HB2 HGA3 0.090 ! | / |
|
|
ATOM CG CG2R51 0.297 ! HB3--CB--CG |
|
|
ATOM CD2 CG2R51 -0.099 ! | \\ |
|
|
ATOM HD2 HGR52 0.115 ! HB2 CD2--NE2
|
|
ATOM ND1 NG2R50 -0.659 ! | \
|
|
ATOM NE2 NG2R51 -0.385 ! HD2 HE2
|
|
ATOM HE2 HGP1 0.348
|
|
ATOM CE1 CG2R53 0.549
|
|
ATOM F1 FGR1 -0.166
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD2 CG ND1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND ND1 CE1
|
|
BOND NE2 HE2 NE2 CE1
|
|
BOND CE1 F1
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4917 110.76 121.29 107.65 1.0940
|
|
IC HB1 HB3 *CB HB2 1.0940 107.65 117.19 108.50 1.0934
|
|
IC HB3 CB CG ND1 1.0938 110.76 59.70 120.66 1.3913
|
|
IC ND1 CB *CG CD2 1.3913 120.66 180.00 128.79 1.3760
|
|
IC CB CG CD2 NE2 1.4917 128.79 179.96 105.49 1.3863
|
|
IC NE2 CG *CD2 HD2 1.3863 105.49 -179.96 132.44 1.0805
|
|
IC CG CD2 NE2 CE1 1.3760 105.49 0.07 105.75 1.3548
|
|
IC CE1 CD2 *NE2 HE2 1.3548 105.75 179.77 127.97 1.0122
|
|
IC ND1 NE2 *CE1 F1 1.3037 114.40 -179.96 119.46 1.3371
|
|
|
|
RESI SM010 1.000 ! 2-fluoro-4-methyl-2,3-dihydro-1H-imidazole
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1 F1
|
|
ATOM CB CG331 -0.086 ! | __ /
|
|
ATOM HB1 HGA3 0.090 ! HB1 (+)ND1--CE1
|
|
ATOM HB2 HGA3 0.090 ! | / |
|
|
ATOM CG CG2R51 0.192 ! HB3--CB--CG |
|
|
ATOM ND1 NG2R52 -0.534 ! | \\ |
|
|
ATOM HD1 HGP2 0.443 ! HB2 CD2--NE2
|
|
ATOM CD2 CG2R51 0.000 ! | \
|
|
ATOM HD2 HGR52 0.208 ! HD2 HE2
|
|
ATOM CE1 CG2R53 0.726
|
|
ATOM NE2 NG2R52 -0.580
|
|
ATOM HE2 HGP2 0.474
|
|
ATOM F1 FGR1 -0.113
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG ND1 CG CD2
|
|
BOND ND1 HD1 ND1 CE1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND CE1 NE2 CE1 F1
|
|
BOND NE2 HE2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4886 111.17 122.71 108.82 1.0937
|
|
IC HB1 HB3 *CB HB2 1.0937 108.82 117.34 108.19 1.0907
|
|
IC HB3 CB CG ND1 1.0940 111.17 60.62 122.48 1.3971
|
|
IC ND1 CB *CG CD2 1.3971 122.48 180.00 131.93 1.3686
|
|
IC CB CG ND1 CE1 1.4886 122.48 180.00 109.45 1.3326
|
|
IC CE1 CG *ND1 HD1 1.3326 109.45 -179.93 126.38 1.0187
|
|
IC CB CG CD2 NE2 1.4886 131.93 180.00 107.59 1.3899
|
|
IC NE2 CG *CD2 HD2 1.3899 107.59 180.00 130.73 1.0796
|
|
IC CE1 CD2 *NE2 HE2 1.3299 108.63 -179.93 126.89 1.0188
|
|
IC NE2 ND1 *CE1 F1 1.3299 108.75 180.00 125.59 1.3036
|
|
|
|
RESI SM011 -1.000 ! 2-methylidenepentanoic acid
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HG1 HD1 OJ1
|
|
ATOM CB CG331 -0.270 ! | | | //
|
|
ATOM HB2 HGA3 0.090 ! HB3--CB--CG--CD--CE--CZ1-OJ2(-)
|
|
ATOM HB1 HGA3 0.090 ! | | | ||
|
|
GROUP ! HB2 HG2 HD2 CZ2
|
|
ATOM CG CG321 -0.180 ! / \
|
|
ATOM HG1 HGA2 0.090 ! HZ21 HZ22
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM CD CG321 -0.321
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM CE CG2DC1 0.241
|
|
ATOM CZ1 CG2O3 0.581
|
|
ATOM CZ2 CG2DC3 -0.681
|
|
ATOM HZ22 HGA5 0.210
|
|
ATOM HZ21 HGA5 0.210
|
|
ATOM OJ1 OG2D2 -0.710
|
|
ATOM OJ2 OG2D2 -0.710
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB CG
|
|
BOND CG HG1 CG HG2 CG CD
|
|
BOND CD HD2 CD HD1 CD CE
|
|
BOND CE CZ1 CE CZ2
|
|
BOND CZ1 OJ1 CZ1 OJ2
|
|
BOND CZ2 HZ22 CZ2 HZ21
|
|
IMPR CZ1 OJ2 OJ1 CE
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB2 1.5278 111.72 -121.42 107.86 1.0963
|
|
IC HB2 HB3 *CB HB1 1.0963 107.86 -116.13 107.83 1.0977
|
|
IC HB3 CB CG CD 1.0969 111.72 179.33 112.50 1.5308
|
|
IC CD CB *CG HG1 1.5308 112.50 120.22 110.05 1.0948
|
|
IC HG1 CB *CG HG2 1.0948 110.05 118.25 109.85 1.0996
|
|
IC CB CG CD CE 1.5278 112.50 177.13 112.00 1.5041
|
|
IC CE CG *CD HD2 1.5041 112.00 -119.83 108.33 1.0973
|
|
IC HD2 CG *CD HD1 1.0973 108.33 -118.00 109.46 1.1026
|
|
IC CG CD CE CZ1 1.5308 112.00 -67.68 117.26 1.5441
|
|
IC CZ1 CD *CE CZ2 1.5441 117.26 -179.79 121.77 1.3487
|
|
IC CD CE CZ2 HZ22 1.5041 121.77 1.60 121.74 1.0915
|
|
IC HZ22 CE *CZ2 HZ21 1.0915 121.74 -179.68 119.77 1.0854
|
|
IC CD CE CZ1 OJ1 1.5041 117.26 163.61 116.73 1.2674
|
|
IC OJ1 CE *CZ1 OJ2 1.2674 116.73 179.41 114.34 1.2736
|
|
|
|
RESI SM012 0.000 ! 6-methyl-4H-thieno[3,2-b]pyrrole
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 SUL
|
|
ATOM CB CG331 -0.270 ! | / \
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM HB2 HGA3 0.090 ! | || || ||
|
|
ATOM CG CG2R51 -0.060 ! HB2 CD1 CE2---CZ2-HZ2
|
|
ATOM CD1 CG2R51 0.002 ! / \ /
|
|
ATOM HD1 HGR52 0.115 ! HD1 NE1
|
|
ATOM CD2 CG2R51 -0.064 ! |
|
|
ATOM NE1 NG2R51 -0.345 ! HE1
|
|
ATOM HE1 HGP1 0.318
|
|
ATOM CE2 CG2R51 0.132
|
|
ATOM SUL SG2R50 0.007
|
|
ATOM CZ2 CG2R51 -0.235
|
|
ATOM HZ2 HGR51 0.207
|
|
ATOM CZ3 CG2R51 -0.266
|
|
ATOM HZ3 HGR52 0.189
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 SUL
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND SUL CZ3
|
|
BOND CZ2 HZ2 CZ2 CZ3
|
|
BOND CZ3 HZ3
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4949 111.34 -122.33 107.47 1.0959
|
|
IC HB1 HB3 *CB HB2 1.0959 107.47 -116.02 107.85 1.0941
|
|
IC HB3 CB CG CD2 1.0957 111.34 -60.13 127.98 1.4200
|
|
IC CD2 CB *CG CD1 1.4200 127.98 -179.95 127.03 1.3875
|
|
IC CB CG CD1 NE1 1.4949 127.03 -179.98 109.97 1.3821
|
|
IC NE1 CG *CD1 HD1 1.3821 109.97 179.98 129.31 1.0827
|
|
IC CG CD1 NE1 CE2 1.3875 109.97 -0.04 108.93 1.3743
|
|
IC CE2 CD1 *NE1 HE1 1.3743 108.93 -179.57 125.01 1.0110
|
|
IC CE2 CG *CD2 SUL 1.4017 109.33 -179.73 140.19 1.7290
|
|
IC CD2 NE1 *CE2 CZ2 1.4017 106.77 179.86 138.60 1.4192
|
|
IC NE1 CE2 CZ2 CZ3 1.3743 138.60 -179.80 110.05 1.3759
|
|
IC CZ3 CE2 *CZ2 HZ2 1.3759 110.05 -180.00 126.46 1.0852
|
|
IC SUL CZ2 *CZ3 HZ3 1.7407 113.82 -179.91 127.11 1.0836
|
|
|
|
RESI SM013 -1.000 ! 2-hydroxypropanoic acid
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HG OE1
|
|
ATOM CB CG331 -0.270 ! | | //
|
|
ATOM HB2 HGA3 0.090 ! HB3--CB--CG--CD
|
|
ATOM HB1 HGA3 0.090 ! | | \
|
|
GROUP ! HB2 OH OE2(-)
|
|
ATOM CG CG311 0.035 ! |
|
|
ATOM HG HGA1 0.090 ! HH
|
|
ATOM OH OG311 -0.729
|
|
ATOM HH HGP1 0.420
|
|
ATOM CD CG2O3 0.576
|
|
ATOM OE1 OG2D2 -0.696
|
|
ATOM OE2 OG2D2 -0.696
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB CG
|
|
BOND CG HG CG OH CG CD
|
|
BOND OH HH
|
|
BOND CD OE1 CD OE2
|
|
IMPR CD OE1 OE2 CG
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB2 1.5218 110.35 -119.73 108.37 1.0953
|
|
IC HB2 HB3 *CB HB1 1.0953 108.37 -118.88 109.66 1.0937
|
|
IC HB3 CB CG CD 1.0971 110.35 -178.67 111.28 1.5564
|
|
IC CD CB *CG OH 1.5564 111.28 121.64 109.82 1.4355
|
|
IC OH CB *CG HG 1.4355 109.82 119.23 109.53 1.1000
|
|
IC CB CG OH HH 1.5218 109.82 -121.49 99.99 0.9947
|
|
IC CB CG CD OE1 1.5218 111.28 -60.69 116.28 1.2622
|
|
IC OE1 CG *CD OE2 1.2622 116.28 179.71 114.33 1.2784
|
|
|
|
RESI SM015 0.000 ! 4-fluoro-3-methyl-1H-indole
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! FE3
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CE3
|
|
ATOM HB2 HGA3 0.090 ! | / \\
|
|
ATOM CG CG2R51 -0.014 ! HB3--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM CD1 CG2R51 -0.058 ! | || || |
|
|
ATOM HD1 HGR52 0.133 ! HB2 CD1 CE2 CH2-HH2
|
|
ATOM CD2 CG2RC0 -0.022 ! / \ / \ //
|
|
ATOM NE1 NG2R51 -0.381 ! HD1 NE1 CZ2
|
|
ATOM HE1 HGP1 0.316 ! | |
|
|
ATOM CE2 CG2RC0 0.274 ! HE1 HZ2
|
|
ATOM CE3 CG2R66 0.078
|
|
ATOM FE3 FGR1 -0.151
|
|
ATOM CZ2 CG2R61 -0.219
|
|
ATOM HZ2 HGR61 0.163
|
|
ATOM CZ3 CG2R61 -0.198
|
|
ATOM HZ3 HGR62 0.165
|
|
ATOM CH2 CG2R61 -0.295
|
|
ATOM HH2 HGR61 0.209
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CE3 FE3 CE3 CZ3
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 HH2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4961 111.34 121.57 108.19 1.0950
|
|
IC HB1 HB3 *CB HB2 1.0950 108.19 116.45 107.26 1.0942
|
|
IC HB3 CB CG CD2 1.0941 111.34 -59.82 126.93 1.4312
|
|
IC CD2 CB *CG CD1 1.4312 126.93 180.00 127.42 1.3782
|
|
IC CB CG CD1 NE1 1.4961 127.42 180.00 110.03 1.3819
|
|
IC NE1 CG *CD1 HD1 1.3819 110.03 179.93 129.41 1.0833
|
|
IC CG CD1 NE1 CE2 1.3782 110.03 0.00 109.57 1.3754
|
|
IC CE2 CD1 *NE1 HE1 1.3754 109.57 -179.86 125.18 1.0107
|
|
IC CE2 CG *CD2 CE3 1.4221 108.43 180.00 134.53 1.4005
|
|
IC CG CD2 CE3 CZ3 1.4312 134.53 180.00 121.63 1.3792
|
|
IC CZ3 CD2 *CE3 FE3 1.3792 121.63 180.00 118.47 1.3632
|
|
IC CD2 NE1 *CE2 CZ2 1.4221 106.32 180.00 130.76 1.4021
|
|
IC NE1 CE2 CZ2 CH2 1.3754 130.76 180.00 117.22 1.3882
|
|
IC CH2 CE2 *CZ2 HZ2 1.3882 117.22 180.00 121.66 1.0873
|
|
IC CH2 CE3 *CZ3 HZ3 1.4132 119.51 180.00 119.37 1.0862
|
|
IC CZ3 CZ2 *CH2 HH2 1.4132 121.68 180.00 119.50 1.0865
|
|
|
|
RESI SM016 0.000 ! (2R)-N-ethyl-2-hydroxypropanamide
|
|
GROUP
|
|
ATOM CK CG331 -0.270 ! HK3 HM ON HN2 HO1 HP1
|
|
ATOM HK1 HGA3 0.090 ! | | || | | |
|
|
ATOM HK2 HGA3 0.090 ! HK1--CK--CM--CL3--NN--CO--CP--HP3
|
|
ATOM HK3 HGA3 0.090 ! | | | |
|
|
ATOM CM CG311 0.188 ! HK2 OM-HOM HO2 HP2
|
|
ATOM HM HGA1 0.090
|
|
ATOM OM OG311 -0.607
|
|
ATOM HOM HGP1 0.285
|
|
ATOM CL3 CG2O1 0.580
|
|
ATOM ON OG2D1 -0.477
|
|
ATOM NN NG2S1 -0.568
|
|
ATOM HN HGP1 0.312
|
|
ATOM CO CG321 0.017
|
|
ATOM HO1 HGA2 0.090
|
|
ATOM HO2 HGA2 0.090
|
|
ATOM CP CG331 -0.270
|
|
ATOM HP1 HGA3 0.090
|
|
ATOM HP2 HGA3 0.090
|
|
ATOM HP3 HGA3 0.090
|
|
|
|
BOND CK HK1 CK HK2 CK HK3 CK CM
|
|
BOND CM HM CM OM CM CL3
|
|
BOND OM HOM
|
|
BOND CL3 ON CL3 NN
|
|
BOND NN HN NN CO
|
|
BOND CO HO1 CO HO2 CO CP
|
|
BOND CP HP1 CP HP2 CP HP3
|
|
IMPR CL3 CM NN ON
|
|
|
|
|
|
|
|
IC HK1 CM *CK HK2 1.0932 109.32 -120.88 112.09 1.0948
|
|
IC HK1 CM *CK HK3 1.0932 109.32 118.59 109.12 1.0915
|
|
IC HK1 CK CM CL3 1.0932 109.32 56.55 110.41 1.5296
|
|
IC CL3 CK *CM OM 1.5296 110.41 -119.90 110.29 1.4132
|
|
IC OM CK *CM HM 1.4132 110.29 -119.58 109.84 1.0993
|
|
IC CK CM OM HOM 1.5281 110.29 108.38 104.20 0.9818
|
|
IC CK CM CL3 NN 1.5281 110.41 72.79 116.99 1.3539
|
|
IC NN CM *CL3 ON 1.3539 116.99 -178.82 119.92 1.2397
|
|
IC CM CL3 NN CO 1.5296 116.99 -174.15 121.34 1.4587
|
|
IC CO CL3 *NN HN 1.4587 121.34 171.58 118.94 1.0111
|
|
IC CL3 NN CO CP 1.3539 121.34 80.00 112.50 1.5234
|
|
IC CP NN *CO HO1 1.5234 112.50 122.90 107.49 1.0937
|
|
IC HO1 NN *CO HO2 1.0937 107.49 115.77 107.05 1.0932
|
|
IC NN CO CP HP1 1.4587 112.50 -60.42 109.63 1.0920
|
|
IC HP1 CO *CP HP2 1.0920 109.63 120.22 110.86 1.0934
|
|
IC HP1 CO *CP HP3 1.0920 109.63 -119.54 110.55 1.0938
|
|
|
|
RESI SM017 0.000 ! 3-methyl-1H-indol-4-olate
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! OE3--HE3
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB2 HGA3 0.090 ! HB1 CE3
|
|
ATOM HB1 HGA3 0.090 ! | / \\
|
|
ATOM CG CG2R51 0.017 ! HB3--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM CD1 CG2R51 -0.044 ! | || || |
|
|
ATOM HD1 HGR52 0.120 ! HB2 CD1 CE2 CH2-HH2
|
|
ATOM CD2 CG2RC0 0.095 ! / \ / \ //
|
|
ATOM NE1 NG2R51 -0.408 ! HD1 NE1 CZ2
|
|
ATOM HE1 HGP1 0.322 ! | |
|
|
ATOM CE2 CG2RC0 0.244 ! HE1 HZ2
|
|
ATOM CZ2 CG2R61 -0.297
|
|
ATOM HZ2 HGR61 0.177
|
|
ATOM CE3 CG2R61 0.030
|
|
ATOM OE3 OG311 -0.484
|
|
ATOM HE3 HGP1 0.346
|
|
ATOM CZ3 CG2R61 -0.300
|
|
ATOM HZ3 HGR61 0.227
|
|
ATOM CH2 CG2R61 -0.245
|
|
ATOM HH2 HGR61 0.200
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CE3 OE3 CE3 CZ3
|
|
BOND OE3 HE3
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 HH2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB2 1.4987 112.16 -124.15 108.25 1.0974
|
|
IC HB2 HB3 *CB HB1 1.0974 108.25 -114.77 106.89 1.0935
|
|
IC HB3 CB CG CD2 1.0969 112.16 -60.99 128.31 1.4386
|
|
IC CD2 CB *CG CD1 1.4386 128.31 -179.95 125.69 1.3783
|
|
IC CB CG CD1 NE1 1.4987 125.69 180.00 109.89 1.3777
|
|
IC NE1 CG *CD1 HD1 1.3777 109.89 180.00 129.27 1.0834
|
|
IC CG CD1 NE1 CE2 1.3783 109.89 0.00 109.64 1.3778
|
|
IC CE2 CD1 *NE1 HE1 1.3778 109.64 179.86 125.23 1.0104
|
|
IC CD2 NE1 *CE2 CZ2 1.4206 106.71 -179.96 129.96 1.4007
|
|
IC NE1 CE2 CZ2 CH2 1.3778 129.96 180.00 116.70 1.3887
|
|
IC CH2 CE2 *CZ2 HZ2 1.3887 116.70 180.00 121.84 1.0872
|
|
IC CE2 CG *CD2 CE3 1.4206 107.76 -179.85 134.39 1.4122
|
|
IC CG CD2 CE3 OE3 1.4386 134.39 -0.12 122.75 1.3774
|
|
IC OE3 CD2 *CE3 CZ3 1.3774 122.75 -179.90 119.50 1.3873
|
|
IC CD2 CE3 OE3 HE3 1.4122 122.75 0.30 108.39 0.9711
|
|
IC CH2 CE3 *CZ3 HZ3 1.4088 120.87 -179.85 118.39 1.0863
|
|
IC CZ3 CZ2 *CH2 HH2 1.4088 121.74 -179.95 119.44 1.0872
|
|
|
|
RESI SM018 0.000 ! 3-methyl-1H-indol-4-amine
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HZ11 HZ12
|
|
ATOM CB CG331 -0.270 ! \ /
|
|
ATOM HB1 HGA3 0.090 ! NZ1
|
|
ATOM HB2 HGA3 0.090 ! |
|
|
ATOM CG CG2R51 0.014 ! HB1 CE3
|
|
ATOM CD1 CG2R51 -0.098 ! | / \\
|
|
ATOM HD1 HGR52 0.141 ! HB3--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM CD2 CG2RC0 0.142 ! | || || |
|
|
ATOM NE1 NG2R51 -0.479 ! HB2 CD1 CE2 CH2-HH2
|
|
ATOM HE1 HGP1 0.350 ! / \ / \ //
|
|
ATOM CE2 CG2RC0 0.234 ! HD1 NE1 CZ2
|
|
ATOM CZ2 CG2R61 -0.313 ! | |
|
|
ATOM HZ2 HGR61 0.175 ! HE1 HZ2
|
|
ATOM CZ3 CG2R61 -0.236
|
|
ATOM HZ3 HGR61 0.179
|
|
ATOM CE3 CG2R61 0.049
|
|
ATOM NZ1 NG2S3 -0.858
|
|
ATOM HZ11 HGP4 0.365
|
|
ATOM HZ12 HGP4 0.365
|
|
ATOM CH2 CG2R61 -0.206
|
|
ATOM HH2 HGR61 0.176
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CZ3 HZ3 CZ3 CE3 CZ3 CH2
|
|
BOND CE3 NZ1
|
|
BOND NZ1 HZ11 NZ1 HZ12
|
|
BOND CH2 HH2
|
|
IMPR NZ1 HZ12 HZ11 CE3
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4982 112.30 121.06 106.99 1.0945
|
|
IC HB1 HB3 *CB HB2 1.0945 106.99 115.89 107.74 1.0939
|
|
IC HB3 CB CG CD2 1.0979 112.30 -69.59 128.50 1.4375
|
|
IC CD2 CB *CG CD1 1.4375 128.50 -178.11 125.44 1.3794
|
|
IC CB CG CD1 NE1 1.4982 125.44 179.35 109.87 1.3773
|
|
IC NE1 CG *CD1 HD1 1.3773 109.87 179.86 129.30 1.0832
|
|
IC CG CD1 NE1 CE2 1.3794 109.87 -0.42 109.54 1.3770
|
|
IC CE2 CD1 *NE1 HE1 1.3770 109.54 -177.79 125.29 1.0109
|
|
IC CD2 NE1 *CE2 CZ2 1.4197 106.88 -177.09 129.68 1.4019
|
|
IC NE1 CE2 CZ2 CH2 1.3770 129.68 179.46 116.55 1.3869
|
|
IC CH2 CE2 *CZ2 HZ2 1.3869 116.55 177.93 121.86 1.0874
|
|
IC CE2 CZ2 CH2 CZ3 1.4019 116.55 -1.57 121.51 1.4095
|
|
IC CZ3 CZ2 *CH2 HH2 1.4095 121.51 -178.45 119.59 1.0869
|
|
IC CZ2 CH2 CZ3 CE3 1.3869 121.51 2.29 121.79 1.3924
|
|
IC CE3 CH2 *CZ3 HZ3 1.3924 121.79 176.62 119.14 1.0893
|
|
IC CD2 CZ3 *CE3 NZ1 1.4160 118.13 -172.97 121.38 1.4112
|
|
IC CZ3 CE3 NZ1 HZ11 1.3924 121.38 -20.87 111.78 1.0174
|
|
IC HZ11 CE3 *NZ1 HZ12 1.0174 111.78 -123.32 112.61 1.0143
|
|
|
|
RESI SM019 0.000 ! 2-[3-(ethylsulfanyl)-1,2-oxazolidin-5-yl]-2-(trihydridonickelio)acetic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE1 HE2 HF HI OJ2
|
|
ATOM HA2 HGA3 0.090 ! \ / | | //
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 CE--CF--CI--CJ
|
|
ATOM HA HGA3 0.090 ! | | / | | \
|
|
GROUP ! HA-CA--CB--SG--CD | | OJ1(-)
|
|
ATOM CB CG321 -0.088 ! | | \ | |
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 NX--OF NI(+)
|
|
ATOM HB2 HGA2 0.090 ! / / | \
|
|
ATOM SG SG311 -0.188 ! HX HN1 HN2 HN3
|
|
ATOM CD CG3C51 0.170
|
|
ATOM HD HGA1 0.090
|
|
ATOM NX NG3C51 -0.312
|
|
ATOM HX HGP1 0.264
|
|
ATOM OF OG3C51 -0.208
|
|
ATOM CE CG3C52 -0.134
|
|
ATOM HE1 HGA2 0.090
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM CF CG3C51 0.018
|
|
ATOM HF HGA1 0.090
|
|
ATOM CI CG314 0.262
|
|
ATOM HI HGA1 0.090
|
|
ATOM NI NG3P3 -0.162
|
|
ATOM HN1 HGP2 0.259
|
|
ATOM HN2 HGP2 0.259
|
|
ATOM HN3 HGP2 0.259
|
|
ATOM CJ CG2O3 0.095
|
|
ATOM OJ1 OG2D2 -0.562
|
|
ATOM OJ2 OG2D2 -0.562
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD HD CD NX CD CE
|
|
BOND NX HX NX OF
|
|
BOND OF CF
|
|
BOND CE HE1 CE HE2 CE CF
|
|
BOND CF HF CF CI
|
|
BOND CI HI CI NI CI CJ
|
|
BOND NI HN1 NI HN2 NI HN3
|
|
BOND CJ OJ1 CJ OJ2
|
|
IMPR CJ OJ2 OJ1 CI
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5239 111.32 -122.33 108.29 1.0925
|
|
IC HA2 HA3 *CA HA 1.0925 108.29 -116.91 108.12 1.0930
|
|
IC HA3 CA CB SG 1.0924 111.32 -60.12 109.78 1.8166
|
|
IC SG CA *CB HB1 1.8166 109.78 120.00 110.29 1.0956
|
|
IC HB1 CA *CB HB2 1.0956 110.29 120.17 111.25 1.0914
|
|
IC CA CB SG CD 1.5239 109.78 -178.18 98.95 1.8127
|
|
IC CB SG CD CE 1.8166 98.95 174.69 110.77 1.5340
|
|
IC CE SG *CD NX 1.5340 110.77 -116.41 111.58 1.4669
|
|
IC NX SG *CD HD 1.4669 111.58 -118.78 109.27 1.0964
|
|
IC SG CD NX OF 1.8127 111.58 83.01 104.02 1.4444
|
|
IC OF CD *NX HX 1.4444 104.02 109.54 106.69 1.0296
|
|
IC SG CD CE CF 1.8127 110.77 -89.44 102.29 1.5289
|
|
IC CF CD *CE HE1 1.5289 102.29 -117.27 109.55 1.0942
|
|
IC HE1 CD *CE HE2 1.0942 109.55 -121.89 115.36 1.0932
|
|
IC OF CE *CF CI 1.4603 106.34 117.68 112.88 1.5177
|
|
IC OF CE *CF HF 1.4603 106.34 -117.81 112.25 1.0986
|
|
IC CE CF CI CJ 1.5289 112.88 83.18 109.50 1.5717
|
|
IC CJ CF *CI NI 1.5717 109.50 113.99 108.39 1.5021
|
|
IC NI CF *CI HI 1.5021 108.39 120.05 110.77 1.0899
|
|
IC CF CI NI HN1 1.5177 108.39 144.74 111.67 1.0253
|
|
IC HN1 CI *NI HN2 1.0253 111.67 114.21 98.88 1.0438
|
|
IC HN1 CI *NI HN3 1.0253 111.67 -122.53 112.19 1.0263
|
|
IC CF CI CJ OJ1 1.5177 109.50 104.39 112.01 1.2746
|
|
IC OJ1 CI *CJ OJ2 1.2746 112.01 -176.65 114.93 1.2413
|
|
|
|
RESI SM020 1.000 ! diethylamine
|
|
GROUP
|
|
ATOM HD3 HGA3 0.090 ! HD1 HE1 HZ1 H11 H21
|
|
ATOM CD CG331 -0.270 ! | | |(+)| |
|
|
ATOM HD1 HGA3 0.090 ! HD3--CD--CE--NZ--C1--C2--H22
|
|
ATOM HD2 HGA3 0.090 ! | | | | |
|
|
ATOM CE CG324 0.197 ! HD2 HE2 HZ2 H12 H23
|
|
ATOM HE1 HGA2 0.090
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM NZ NG3P2 -0.394
|
|
ATOM HZ1 HGP2 0.320
|
|
ATOM HZ2 HGP2 0.320
|
|
ATOM C1 CG324 0.197
|
|
ATOM H11 HGA2 0.090
|
|
ATOM H12 HGA2 0.090
|
|
ATOM C2 CG331 -0.270
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
|
|
BOND HD3 CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ HZ1 NZ HZ2 NZ C1
|
|
BOND C1 H11 C1 H12 C1 C2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
|
|
|
|
|
|
IC CE HD3 *CD HD1 1.5164 108.91 121.26 107.58 1.0934
|
|
IC HD1 HD3 *CD HD2 1.0934 107.58 117.45 107.54 1.0934
|
|
IC HD3 CD CE NZ 1.0920 108.91 180.00 110.72 1.5114
|
|
IC NZ CD *CE HE1 1.5114 110.72 118.56 112.32 1.0917
|
|
IC HE1 CD *CE HE2 1.0917 112.32 122.95 112.28 1.0919
|
|
IC CD CE NZ C1 1.5164 110.72 180.00 115.22 1.5108
|
|
IC C1 CE *NZ HZ1 1.5108 115.22 122.75 108.95 1.0296
|
|
IC HZ1 CE *NZ HZ2 1.0296 108.95 114.50 108.95 1.0296
|
|
IC CE NZ C1 C2 1.5114 115.22 180.00 110.78 1.5158
|
|
IC C2 NZ *C1 H11 1.5158 110.78 -122.21 106.20 1.0917
|
|
IC H11 NZ *C1 H12 1.0917 106.20 -115.58 106.20 1.0917
|
|
IC NZ C1 C2 H21 1.5108 110.78 -61.32 111.75 1.0934
|
|
IC H21 C1 *C2 H22 1.0934 111.75 -118.68 108.90 1.0925
|
|
IC H21 C1 *C2 H23 1.0934 111.75 122.61 111.71 1.0934
|
|
|
|
RESI SM021 0.000 ! 2-aminopentanoic acid
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! OH1(-)
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB2 HGA3 0.090 ! HB1 HG1 HD1 CZ=OH2
|
|
ATOM HB1 HGA3 0.090 ! | | | | (+)
|
|
ATOM CG CG321 -0.095 ! HB3--CB--CG--CD--CE--NZ--HZ1
|
|
ATOM HG2 HGA2 0.090 ! | | | | | \
|
|
ATOM HG1 HGA2 0.090 ! HB2 HG2 HD2 HE2 HZ3 HZ2
|
|
ATOM CD CG321 -0.253
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM CE CG314 0.129
|
|
ATOM HE HGA1 0.090
|
|
ATOM CZ CG2O3 0.374
|
|
ATOM NZ NG3P3 -0.339
|
|
ATOM HZ1 HGP2 0.210
|
|
ATOM HZ3 HGP2 0.210
|
|
ATOM HZ2 HGP2 0.210
|
|
ATOM OH1 OG2D2 -0.448
|
|
ATOM OH2 OG2D2 -0.448
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB CG
|
|
BOND CG HG2 CG HG1 CG CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE HE CE CZ CE NZ
|
|
BOND CZ OH1 CZ OH2
|
|
BOND NZ HZ1 NZ HZ3 NZ HZ2
|
|
IMPR CZ OH2 OH1 CE
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB2 1.5263 111.15 121.63 107.88 1.0940
|
|
IC HB2 HB3 *CB HB1 1.0940 107.88 116.32 107.92 1.0935
|
|
IC HB3 CB CG CD 1.0931 111.15 179.64 111.67 1.5283
|
|
IC CD CB *CG HG2 1.5283 111.67 -121.41 109.50 1.0962
|
|
IC HG2 CB *CG HG1 1.0962 109.50 -116.36 109.56 1.0962
|
|
IC CB CG CD CE 1.5263 111.67 179.55 114.49 1.5321
|
|
IC CE CG *CD HD1 1.5321 114.49 120.65 109.61 1.0954
|
|
IC HD1 CG *CD HD2 1.0954 109.61 117.09 109.79 1.1002
|
|
IC CG CD CE CZ 1.5283 114.49 60.83 108.30 1.5317
|
|
IC CZ CD *CE NZ 1.5317 108.30 -119.87 111.11 1.4719
|
|
IC CZ CD *CE HE 1.5317 108.30 115.31 108.57 1.0979
|
|
IC CD CE NZ HZ1 1.5321 111.11 -151.48 110.45 1.0197
|
|
IC HZ1 CE *NZ HZ3 1.0197 110.45 -104.08 83.43 1.8928
|
|
IC HZ1 CE *NZ HZ2 1.0197 110.45 118.22 110.80 1.0183
|
|
IC CD CE CZ OH1 1.5321 108.30 -104.27 114.10 1.3479
|
|
IC OH1 CE *CZ OH2 1.3479 114.10 177.39 122.55 1.2170
|
|
|
|
RESI SM022 0.000 ! (3R)-1-ethyl-3-(ethylsulfanyl)pyrrolidine-2,5-dione
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! H51 H52 O8
|
|
ATOM HA2 HGA3 0.090 ! \ / //
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 C5--C4
|
|
ATOM HA HGA3 0.090 ! | | / |
|
|
GROUP ! HA-CA--CB--SG--C1 |
|
|
ATOM CB CG321 -0.053 ! | | / \ |
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 H1 C2--N3
|
|
ATOM HB2 HGA2 0.090 ! // \
|
|
ATOM SG SG311 -0.149 ! O7 H61-C6-H62
|
|
ATOM C1 CG3C51 0.014 ! |
|
|
ATOM H1 HGA1 0.090 ! C3
|
|
ATOM C2 CG2R53 0.377 ! / | \
|
|
ATOM O7 OG2D1 -0.428 ! H31 H32 H33
|
|
ATOM C5 CG3C52 -0.109
|
|
ATOM H51 HGA2 0.090
|
|
ATOM H52 HGA2 0.090
|
|
ATOM C4 CG2R53 0.275
|
|
ATOM O8 OG2D1 -0.423
|
|
ATOM N3 NG2R53 -0.112
|
|
ATOM C6 CG321 0.012
|
|
ATOM H61 HGA2 0.090
|
|
ATOM H62 HGA2 0.090
|
|
GROUP
|
|
ATOM C3 CG331 -0.304
|
|
ATOM H31 HGA3 0.090
|
|
ATOM H32 HGA3 0.090
|
|
ATOM H33 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG C1
|
|
BOND C1 H1 C1 C2 C1 C5
|
|
BOND C2 O7 C2 N3
|
|
BOND C5 H51 C5 H52 C5 C4
|
|
BOND C4 O8 C4 N3
|
|
BOND N3 C6
|
|
BOND C6 H61 C6 H62 C6 C3
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IMPR C2 C1 N3 O7
|
|
IMPR C4 C5 N3 O8
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5246 109.63 -121.55 108.20 1.0933
|
|
IC HA2 HA3 *CA HA 1.0933 108.20 -117.17 108.17 1.0929
|
|
IC HA3 CA CB SG 1.0930 109.63 -179.52 109.00 1.8180
|
|
IC SG CA *CB HB1 1.8180 109.00 -120.45 111.13 1.0917
|
|
IC HB1 CA *CB HB2 1.0917 111.13 -120.16 110.54 1.0940
|
|
IC CA CB SG C1 1.5246 109.00 178.90 100.63 1.8232
|
|
IC CB SG C1 C2 1.8180 100.63 68.91 109.43 1.5220
|
|
IC C2 SG *C1 C5 1.5220 109.43 113.71 109.67 1.5311
|
|
IC C2 SG *C1 H1 1.5220 109.43 -120.83 109.27 1.0944
|
|
IC SG C1 C2 N3 1.8232 109.43 104.48 107.74 1.3881
|
|
IC N3 C1 *C2 O7 1.3881 107.74 -178.22 127.45 1.2252
|
|
IC SG C1 C5 C4 1.8232 109.67 -101.32 104.75 1.5195
|
|
IC C4 C1 *C5 H51 1.5195 104.75 -117.01 111.47 1.0961
|
|
IC H51 C1 *C5 H52 1.0961 111.47 -122.27 114.40 1.0932
|
|
IC N3 C5 *C4 O8 1.3935 107.25 -177.83 128.03 1.2219
|
|
IC C4 C2 *N3 C6 1.3935 113.51 -175.12 123.04 1.4565
|
|
IC C2 N3 C6 C3 1.3881 123.04 85.55 111.20 1.5217
|
|
IC C3 N3 *C6 H61 1.5217 111.20 121.69 106.75 1.0918
|
|
IC H61 N3 *C6 H62 1.0918 106.75 116.74 106.72 1.0927
|
|
IC N3 C6 C3 H31 1.4565 111.20 -59.90 110.29 1.0920
|
|
IC H31 C6 *C3 H32 1.0920 110.29 120.56 110.26 1.0926
|
|
IC H31 C6 *C3 H33 1.0920 110.29 -119.75 110.26 1.0950
|
|
|
|
RESI SM024 1.000 ! (1s,4s)-4-ethylcyclohexa-2,5-dien-1-amine
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HE11 HZ11
|
|
ATOM CB CG331 -0.270 ! | __ |
|
|
ATOM HB1 HGA3 0.090 ! HB1 HG1 HD CE1--CZ1 HH1
|
|
ATOM HB2 HGA3 0.090 ! | | \ / \ /
|
|
ATOM CG CG321 -0.180 ! HB3--CB--CG--CD CH--NJ-HH2
|
|
ATOM HG1 HGA2 0.090 ! | | \ __ / \ (+)
|
|
ATOM HG2 HGA2 0.090 ! HB2 HG2 CE2--CZ2 HH3
|
|
ATOM CD CG311 0.155 ! | |
|
|
ATOM HD HGA1 0.090 ! HE22 HZ22
|
|
ATOM CE1 CG2D1 -0.132
|
|
ATOM HE11 HGA4 0.165
|
|
ATOM CE2 CG2D1 -0.132
|
|
ATOM HE22 HGA4 0.165
|
|
ATOM CZ1 CG2D1 -0.231
|
|
ATOM HZ11 HGA4 0.127
|
|
ATOM CZ2 CG2D1 -0.231
|
|
ATOM HZ22 HGA4 0.127
|
|
ATOM CH CG314 0.241
|
|
ATOM HH HGA1 0.090
|
|
ATOM NJ NG3P3 -0.409
|
|
ATOM HJ1 HGP2 0.325
|
|
ATOM HJ2 HGP2 0.325
|
|
ATOM HJ3 HGP2 0.325
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG CD
|
|
BOND CD HD CD CE1 CD CE2
|
|
BOND CE1 HE11 CE1 CZ1
|
|
BOND CE2 HE22 CE2 CZ2
|
|
BOND CZ1 HZ11 CZ1 CH
|
|
BOND CZ2 HZ22 CZ2 CH
|
|
BOND CH HH CH NJ
|
|
BOND NJ HJ1 NJ HJ2 NJ HJ3
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5259 110.18 122.46 107.52 1.0926
|
|
IC HB1 HB3 *CB HB2 1.0926 107.52 116.50 107.68 1.0939
|
|
IC HB3 CB CG CD 1.0922 110.18 -174.82 113.75 1.5501
|
|
IC CD CB *CG HG1 1.5501 113.75 120.95 109.61 1.0966
|
|
IC HG1 CB *CG HG2 1.0966 109.61 117.04 110.30 1.0991
|
|
IC CB CG CD CE2 1.5259 113.75 173.61 110.11 1.4959
|
|
IC CE2 CG *CD CE1 1.4959 110.11 125.42 111.86 1.4962
|
|
IC CE1 CG *CD HD 1.4962 111.86 117.63 106.53 1.1008
|
|
IC CG CD CE1 CZ1 1.5501 111.86 -114.72 124.03 1.3446
|
|
IC CZ1 CD *CE1 HE11 1.3446 124.03 -178.56 117.43 1.0874
|
|
IC CG CD CE2 CZ2 1.5501 110.11 115.41 124.29 1.3442
|
|
IC CZ2 CD *CE2 HE22 1.3442 124.29 -179.99 116.86 1.0883
|
|
IC CD CE1 CZ1 CH 1.4962 124.03 0.65 121.72 1.4926
|
|
IC CH CE1 *CZ1 HZ11 1.4926 121.72 -178.71 120.62 1.0886
|
|
IC CH CE2 *CZ2 HZ22 1.4923 121.51 178.81 120.69 1.0876
|
|
IC CZ2 CZ1 *CH NJ 1.4923 114.60 118.65 107.16 1.5554
|
|
IC CZ2 CZ1 *CH HH 1.4923 114.60 -128.69 111.82 1.0964
|
|
IC CZ1 CH NJ HJ1 1.4926 107.16 57.36 111.98 1.0300
|
|
IC HJ1 CH *NJ HJ2 1.0300 111.98 121.72 111.99 1.0293
|
|
IC HJ1 CH *NJ HJ3 1.0300 111.98 -119.14 108.50 1.0291
|
|
|
|
RESI SM025 1.000 ! N-[(2S)-butan-2-yl]guanidine
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HE21 HE22 HE23 HH11
|
|
ATOM CB CG331 -0.270 ! \ | / |
|
|
ATOM HB2 HGA3 0.090 ! HB1 HG1 CE2 HE NH1-HH12
|
|
ATOM HB1 HGA3 0.090 ! | | | | //(+)
|
|
ATOM CG CG321 -0.180 ! HB3--CB--CG--CD--NE--CZ
|
|
ATOM HG1 HGA2 0.090 ! | | | \
|
|
ATOM HG2 HGA2 0.090 ! HB2 HG2 HD2 NH2-HH22
|
|
ATOM CD CG314 0.341 ! |
|
|
ATOM HD HGA1 0.090 ! HH21
|
|
ATOM NE1 NG2P1 -0.620
|
|
ATOM HE1 HGP2 0.356
|
|
ATOM CE2 CG331 -0.263
|
|
ATOM HE21 HGA3 0.090
|
|
ATOM HE22 HGA3 0.090
|
|
ATOM HE23 HGA3 0.090
|
|
ATOM CZ CG2N1 0.706
|
|
ATOM NH2 NG2P1 -0.706
|
|
ATOM HH22 HGP2 0.385
|
|
ATOM HH21 HGP2 0.385
|
|
ATOM NH1 NG2P1 -0.706
|
|
ATOM HH12 HGP2 0.381
|
|
ATOM HH11 HGP2 0.381
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB CG
|
|
BOND CG HG1 CG HG2 CG CD
|
|
BOND CD HD CD NE1 CD CE2
|
|
BOND NE1 HE1 NE1 CZ
|
|
BOND CE2 HE21 CE2 HE22 CE2 HE23
|
|
BOND CZ NH2 CZ NH1
|
|
BOND NH2 HH22 NH2 HH21
|
|
BOND NH1 HH12 NH1 HH11
|
|
IMPR CZ NH1 NE1 NH2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB2 1.5249 110.38 -122.53 107.53 1.0937
|
|
IC HB2 HB3 *CB HB1 1.0937 107.53 -116.21 107.74 1.0942
|
|
IC HB3 CB CG CD 1.0924 110.38 177.00 113.93 1.5278
|
|
IC CD CB *CG HG1 1.5278 113.93 123.09 110.91 1.0983
|
|
IC HG1 CB *CG HG2 1.0983 110.91 116.83 109.88 1.0947
|
|
IC CB CG CD NE1 1.5249 113.93 61.50 108.29 1.4796
|
|
IC NE1 CG *CD CE2 1.4796 108.29 122.75 112.73 1.5260
|
|
IC NE1 CG *CD HD 1.4796 108.29 -114.59 108.08 1.0960
|
|
IC CG CD NE1 CZ 1.5278 108.29 -145.79 126.35 1.3299
|
|
IC CZ CD *NE1 HE1 1.3299 126.35 -175.36 116.53 1.0167
|
|
IC CG CD CE2 HE21 1.5278 112.73 -178.56 112.29 1.0944
|
|
IC HE21 CD *CE2 HE22 1.0944 112.29 120.41 110.33 1.0931
|
|
IC HE21 CD *CE2 HE23 1.0944 112.29 -120.32 109.85 1.0932
|
|
IC CD NE1 CZ NH2 1.4796 126.35 168.64 120.25 1.3433
|
|
IC NH2 NE1 *CZ NH1 1.3433 120.25 -179.00 121.14 1.3396
|
|
IC NE1 CZ NH2 HH22 1.3299 120.25 160.06 121.10 1.0114
|
|
IC HH22 CZ *NH2 HH21 1.0114 121.10 -173.37 121.24 1.0121
|
|
IC NE1 CZ NH1 HH12 1.3299 121.14 162.09 120.84 1.0116
|
|
IC HH12 CZ *NH1 HH11 1.0116 120.84 -176.70 121.43 1.0098
|
|
|
|
RESI SM026 1.000 ! [(S)-amino(methylsulfanyl)methyl](methyl)amine
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HH22 HH23
|
|
ATOM CB CG331 -0.027 ! \ |
|
|
ATOM HB1 HGA3 0.090 ! HB1 HH21-NH2 HE1 HD1
|
|
ATOM HB2 HGA3 0.090 ! | |(+)| |
|
|
ATOM SG SG311 -0.215 ! HB3--CB--SG--CZ--NE--CD--HD3
|
|
ATOM CZ CG314 0.424 ! | | |
|
|
ATOM HZ HGA1 0.159 ! HB2 HZ HD2
|
|
ATOM NH2 NG3P3 -0.432 !
|
|
ATOM HH21 HGP2 0.300 !
|
|
ATOM HH22 HGP2 0.300
|
|
ATOM HH23 HGP2 0.300
|
|
ATOM NE NG311 -0.672
|
|
ATOM HE HGPAM1 0.340
|
|
ATOM CD CG331 -0.017
|
|
ATOM HD1 HGA3 0.090
|
|
ATOM HD2 HGA3 0.090
|
|
ATOM HD3 HGA3 0.090
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CZ
|
|
BOND CZ HZ CZ NH2 CZ NE
|
|
BOND NH2 HH21 NH2 HH22 NH2 HH23
|
|
BOND NE HE NE CD
|
|
BOND CD HD1 CD HD2 CD HD3
|
|
|
|
|
|
|
|
IC SG HB3 *CB HB1 1.8162 104.79 120.46 107.59 1.0920
|
|
IC HB1 HB3 *CB HB2 1.0920 107.59 119.24 108.45 1.0893
|
|
IC HB3 CB SG CZ 1.0925 104.79 -179.86 101.85 1.7935
|
|
IC CB SG CZ NE 1.8162 101.85 45.03 116.16 1.4230
|
|
IC NE SG *CZ NH2 1.4230 116.16 -118.77 109.52 1.5522
|
|
IC NH2 SG *CZ HZ 1.5522 109.52 -111.39 106.04 1.0998
|
|
IC SG CZ NH2 HH21 1.7935 109.52 -172.93 111.43 1.0289
|
|
IC HH21 CZ *NH2 HH22 1.0289 111.43 -117.75 108.22 1.0281
|
|
IC HH21 CZ *NH2 HH23 1.0289 111.43 121.90 111.70 1.0294
|
|
IC SG CZ NE CD 1.7935 116.16 153.04 115.04 1.4733
|
|
IC CD CZ *NE HE 1.4733 115.04 -125.53 110.13 1.0174
|
|
IC CZ NE CD HD1 1.4230 115.04 -54.34 112.99 1.0970
|
|
IC HD1 NE *CD HD2 1.0970 112.99 122.28 110.44 1.0944
|
|
IC HD1 NE *CD HD3 1.0970 112.99 -120.94 108.12 1.0894
|
|
|
|
RESI SM027 0.000 ! (2S)-2-hydroxypropanamide
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HOB
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HA2 OB OD1 HD21
|
|
ATOM HA HGA3 0.090 ! | | || /
|
|
GROUP ! HA-CA--CB--CG--ND2
|
|
ATOM CB CG311 0.209 ! | | \
|
|
ATOM HB HGA1 0.090 ! HA3 HB HD22
|
|
ATOM OB OG311 -0.609
|
|
ATOM HOB HGP1 0.308
|
|
ATOM CG CG2O1 0.495
|
|
ATOM OD1 OG2D1 -0.471
|
|
ATOM ND2 NG2S2 -0.688
|
|
ATOM HD21 HGP1 0.333
|
|
ATOM HD22 HGP1 0.333
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB OB CB CG
|
|
BOND OB HOB
|
|
BOND CG OD1 CG ND2
|
|
BOND ND2 HD21 ND2 HD22
|
|
IMPR CG CB ND2 OD1
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5269 109.33 118.81 108.46 1.0923
|
|
IC HA2 HA3 *CA HA 1.0923 108.46 118.48 108.86 1.0948
|
|
IC HA3 CA CB CG 1.0932 109.33 -57.02 110.50 1.5283
|
|
IC CG CA *CB OB 1.5283 110.50 120.28 110.57 1.4124
|
|
IC OB CA *CB HB 1.4124 110.57 119.47 109.66 1.0999
|
|
IC CA CB OB HOB 1.5269 110.57 -108.13 104.38 0.9817
|
|
IC CA CB CG ND2 1.5269 110.50 -69.44 116.60 1.3600
|
|
IC ND2 CB *CG OD1 1.3600 116.60 176.54 120.26 1.2346
|
|
IC CB CG ND2 HD21 1.5283 116.60 -16.29 121.22 1.0099
|
|
IC HD21 CG *ND2 HD22 1.0099 121.22 -159.03 117.56 1.0114
|
|
|
|
RESI SM028 -1.000 ! [(1S)-1-hydroxyethoxy]sulfonic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HG
|
|
ATOM HA2 HGA3 0.090 ! /
|
|
ATOM CA CG331 -0.270 ! HA3 OG OS2
|
|
ATOM HA HGA3 0.090 ! | | ||
|
|
GROUP ! HA--CA--CB--OS1--S--OS4(-)
|
|
ATOM CB CG311 0.059 ! | | ||
|
|
ATOM HB HGA1 0.090 ! HA2 HB OS3
|
|
ATOM OG OG311 -0.585
|
|
ATOM HG HGP1 0.399
|
|
ATOM OS1 OG303 -0.285
|
|
ATOM S SG3O1 0.873
|
|
ATOM OS2 OG2P1 -0.517
|
|
ATOM OS3 OG2P1 -0.517
|
|
ATOM OS4 OG2P1 -0.517
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB OG CB OS1
|
|
BOND OG HG
|
|
BOND OS1 S
|
|
BOND S OS2 S OS3 S OS4
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5083 109.78 -120.91 109.75 1.0927
|
|
IC HA2 HA3 *CA HA 1.0927 109.75 -120.02 109.17 1.0940
|
|
IC HA3 CA CB OS1 1.0946 109.78 177.14 107.01 1.4287
|
|
IC OS1 CA *CB OG 1.4287 107.01 -120.30 108.13 1.4180
|
|
IC OG CA *CB HB 1.4180 108.13 -121.22 111.88 1.0994
|
|
IC CA CB OG HG 1.5083 108.13 170.35 103.72 0.9859
|
|
IC CA CB OS1 S 1.5083 107.01 161.62 113.15 1.7107
|
|
IC CB OS1 S OS2 1.4287 113.15 -68.79 104.79 1.4823
|
|
IC OS2 OS1 *S OS3 1.4823 104.79 -121.44 101.58 1.4719
|
|
IC OS2 OS1 *S OS4 1.4823 104.79 118.76 102.52 1.4975
|
|
|
|
RESI SM029 -1.000 ! (ethylamino)(methoxy)phosphinic acid
|
|
GROUP
|
|
ATOM HD3 HGA3 0.090 ! HD1 HE1 HZ O1P H5P1
|
|
ATOM CD CG331 -0.346 ! | | | || |
|
|
ATOM HD1 HGA3 0.090 ! HD3--CD--CE--NZ--P-O5P-C5P--HT
|
|
ATOM HD2 HGA3 0.090 ! | | | |
|
|
ATOM CE CG321 -0.049 ! HD2 HE2 O2P H5P2
|
|
ATOM HE1 HGA2 0.090
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM NZ NG2S3 -0.746
|
|
ATOM HZ HGP1 0.330
|
|
ATOM P PG1 1.287
|
|
ATOM O1P OG2P1 -0.785
|
|
ATOM O2P OG2P1 -0.785
|
|
ATOM O5P OG303 -0.463
|
|
ATOM C5P CG331 -0.163
|
|
ATOM H5P1 HGA3 0.090
|
|
ATOM H5P2 HGA3 0.090
|
|
ATOM HT HGA3 0.090
|
|
|
|
BOND HD3 CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ HZ NZ P
|
|
BOND P O1P P O2P P O5P
|
|
BOND O5P C5P
|
|
BOND C5P H5P1 C5P H5P2 C5P HT
|
|
|
|
|
|
|
|
IC CE HD3 *CD HD1 1.5251 111.16 -121.56 108.94 1.0948
|
|
IC HD1 HD3 *CD HD2 1.0948 108.94 -116.91 107.84 1.0969
|
|
IC HD3 CD CE NZ 1.0977 111.16 -179.04 110.52 1.4608
|
|
IC NZ CD *CE HE1 1.4608 110.52 -124.92 110.23 1.1021
|
|
IC HE1 CD *CE HE2 1.1021 110.23 -117.08 109.93 1.0949
|
|
IC CD CE NZ P 1.5251 110.52 171.51 116.79 1.7416
|
|
IC P CE *NZ HZ 1.7416 116.79 125.86 111.79 1.0212
|
|
IC CE NZ P O5P 1.4608 116.79 -81.85 98.71 1.6814
|
|
IC O5P NZ *P O1P 1.6814 98.71 109.68 110.69 1.5125
|
|
IC O1P NZ *P O2P 1.5125 110.69 137.30 105.36 1.5176
|
|
IC NZ P O5P C5P 1.7416 98.71 -70.29 115.87 1.4264
|
|
IC P O5P C5P H5P1 1.6814 115.87 -61.06 110.90 1.0956
|
|
IC H5P1 O5P *C5P H5P2 1.0956 110.90 121.15 110.78 1.0965
|
|
IC H5P1 O5P *C5P HT 1.0956 110.90 -119.58 106.61 1.0953
|
|
|
|
RESI SM030 1.000 ! N-[(2R)-2-hydroxypropyl]guanidine
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HH11
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 HG HD1 HE NH1-HH12
|
|
ATOM HB2 HGA3 0.090 ! | | | | //(+)
|
|
ATOM CG CG311 0.273 ! HB3--CB--CG--CD--NE--CZ
|
|
ATOM HG HGA1 0.090 ! | | | \
|
|
ATOM OH OG311 -0.596 ! HB2 OH HD2 NH2-HH22
|
|
ATOM HH HGP1 0.385 ! | |
|
|
ATOM CD CG324 0.064 ! HH HH21
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM NE NG2P1 -0.681
|
|
ATOM HE HGP2 0.411
|
|
ATOM CZ CG2N1 0.746
|
|
ATOM NH1 NG2P1 -0.689
|
|
ATOM HH11 HGP2 0.377
|
|
ATOM HH12 HGP2 0.377
|
|
ATOM NH2 NG2P1 -0.689
|
|
ATOM HH21 HGP2 0.376
|
|
ATOM HH22 HGP2 0.376
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG CG OH CG CD
|
|
BOND OH HH
|
|
BOND CD HD1 CD HD2 CD NE
|
|
BOND NE HE NE CZ
|
|
BOND CZ NH1 CZ NH2
|
|
BOND NH1 HH11 NH1 HH12
|
|
BOND NH2 HH21 NH2 HH22
|
|
IMPR CZ NH1 NH2 NE
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5155 109.83 121.26 108.76 1.0958
|
|
IC HB1 HB3 *CB HB2 1.0958 108.76 117.25 108.31 1.0939
|
|
IC HB3 CB CG CD 1.0918 109.83 -179.23 112.29 1.5330
|
|
IC CD CB *CG OH 1.5330 112.29 -122.46 112.75 1.4331
|
|
IC OH CB *CG HG 1.4331 112.75 -116.80 110.31 1.0948
|
|
IC CB CG OH HH 1.5155 112.75 32.62 108.65 0.9743
|
|
IC CB CG CD NE 1.5155 112.29 -169.04 106.69 1.4622
|
|
IC NE CG *CD HD1 1.4622 106.69 119.73 110.27 1.0984
|
|
IC HD1 CG *CD HD2 1.0984 110.27 120.84 110.48 1.0952
|
|
IC CG CD NE CZ 1.5330 106.69 -155.36 126.81 1.3254
|
|
IC CZ CD *NE HE 1.3254 126.81 -175.37 112.85 1.0216
|
|
IC CD NE CZ NH1 1.4622 126.81 -10.31 120.93 1.3404
|
|
IC NH1 NE *CZ NH2 1.3404 120.93 178.37 120.14 1.3433
|
|
IC NE CZ NH1 HH11 1.3254 120.93 -16.36 121.30 1.0114
|
|
IC HH11 CZ *NH1 HH12 1.0114 121.30 -178.59 121.12 1.0109
|
|
IC NE CZ NH2 HH21 1.3254 120.14 159.62 121.17 1.0109
|
|
IC HH21 CZ *NH2 HH22 1.0109 121.17 -169.80 120.70 1.0122
|
|
|
|
RESI SM031 -1.000 ! 2-(propanoyloxy)acetic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 !
|
|
ATOM HA2 HGA3 0.090 !
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 OD1
|
|
ATOM HA HGA3 0.090 ! | | //
|
|
GROUP ! HA-CA--CB--CG HC21 O2
|
|
ATOM CB CG321 -0.340 ! | | \ | //
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 OD2--C2--C1
|
|
ATOM HB2 HGA2 0.090 ! | \
|
|
ATOM CG CG2O2 0.826 ! HC22 O1(-)
|
|
ATOM OD2 OG2D1 -0.550
|
|
ATOM OD1 OG302 -0.379
|
|
ATOM C2 CG321 -0.100
|
|
ATOM HC21 HGA2 0.090
|
|
ATOM HC22 HGA2 0.090
|
|
ATOM C1 CG2O3 0.597
|
|
ATOM O1 OG2D2 -0.707
|
|
ATOM O2 OG2D2 -0.707
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG OD2 CG OD1
|
|
BOND OD1 C2
|
|
BOND C2 HC21 C2 HC22 C2 C1
|
|
BOND C1 O1 C1 O2
|
|
IMPR CG CB OD2 OD1
|
|
IMPR C1 O1 O2 C2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5228 110.58 -121.26 108.75 1.0924
|
|
IC HA2 HA3 *CA HA 1.0924 108.75 -116.74 108.41 1.0947
|
|
IC HA3 CA CB CG 1.0960 110.58 -177.70 113.06 1.5089
|
|
IC CG CA *CB HB1 1.5089 113.06 -122.76 111.93 1.0966
|
|
IC HB1 CA *CB HB2 1.0966 111.93 -119.40 111.56 1.0965
|
|
IC CA CB CG OD1 1.5228 113.06 -167.05 110.45 1.3501
|
|
IC OD1 CB *CG OD2 1.3501 110.45 179.03 124.63 1.2263
|
|
IC CB CG OD1 C2 1.5089 110.45 -153.12 114.60 1.4536
|
|
IC CG OD1 C2 C1 1.3501 114.60 70.30 111.51 1.5544
|
|
IC C1 OD1 *C2 HC21 1.5544 111.51 119.36 104.77 1.0901
|
|
IC HC21 OD1 *C2 HC22 1.0901 104.77 118.06 110.01 1.0936
|
|
IC OD1 C2 C1 O1 1.4536 111.51 171.89 112.51 1.2662
|
|
IC O1 C2 *C1 O2 1.2662 112.51 179.81 116.62 1.2645
|
|
|
|
RESI SM033 0.000 ! 1-ethyl-2lambda4-triaza-1,2-diene
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1
|
|
ATOM HA2 HGA3 0.090 ! | |
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--NG=ND=NE
|
|
ATOM HA HGA3 0.090 ! | |
|
|
GROUP ! HA3 HB2
|
|
ATOM CB CG321 0.117 !
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM NG NG1T1 -0.525
|
|
ATOM ND NG1T1 0.489
|
|
ATOM NE NG1T1 -0.261
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB NG
|
|
BOND NG ND
|
|
BOND ND NE
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5211 110.24 120.96 108.74 1.0941
|
|
IC HA2 HA3 *CA HA 1.0941 108.74 117.29 108.53 1.0935
|
|
IC HA3 CA CB NG 1.0918 110.24 -56.92 112.30 1.4845
|
|
IC NG CA *CB HB1 1.4845 112.30 -123.22 111.19 1.0972
|
|
IC HB1 CA *CB HB2 1.0972 111.19 -120.31 111.19 1.0899
|
|
IC CA CB NG ND 1.5211 112.30 -64.49 115.17 1.2438
|
|
IC CB NG ND NE 1.4845 115.17 179.65 172.79 1.1652
|
|
|
|
RESI SM034 0.000 ! trimethyl-1H-imidazol-5-ol
|
|
GROUP
|
|
ATOM CA1 CG331 -0.229 ! HB21 HB22
|
|
ATOM HA1 HGA3 0.090 ! \ /
|
|
ATOM HA2 HGA3 0.090 ! CB2--HB23
|
|
ATOM HA3 HGA3 0.090 ! /
|
|
ATOM C1 CG2R53 0.379 ! HA2 HA3 N2--CA2
|
|
ATOM N2 NG2R50 -0.700 ! \ / // ||
|
|
ATOM N3 NG2R51 -0.040 ! HA1-CA1-----C1 ||
|
|
ATOM CA2 CG2R51 0.165 ! \ ||
|
|
ATOM C2 CG2R51 0.104 ! N3---C2--O2
|
|
ATOM O2 OG311 -0.504 ! | \
|
|
ATOM HO HGP1 0.432 ! | HA31 HO
|
|
ATOM CB2 CG331 -0.270 ! | /
|
|
ATOM HB21 HGA3 0.090 ! CA3--HA32
|
|
ATOM HB22 HGA3 0.090 ! |
|
|
ATOM HB23 HGA3 0.090 ! HA33
|
|
ATOM CA3 CG331 -0.147
|
|
ATOM HA31 HGA3 0.090
|
|
ATOM HA32 HGA3 0.090
|
|
ATOM HA33 HGA3 0.090
|
|
|
|
BOND CA1 HA1 CA1 HA2 CA1 HA3 CA1 C1
|
|
BOND C1 N2 C1 N3
|
|
BOND N2 CA2
|
|
BOND N3 C2 N3 CA3
|
|
BOND CA2 C2 CA2 CB2
|
|
BOND C2 O2
|
|
BOND O2 HO
|
|
BOND CB2 HB21 CB2 HB22 CB2 HB23
|
|
BOND CA3 HA31 CA3 HA32 CA3 HA33
|
|
|
|
|
|
|
|
IC HA1 C1 *CA1 HA2 1.0959 112.20 121.58 112.33 1.0959
|
|
IC HA1 C1 *CA1 HA3 1.0959 112.20 -119.28 107.49 1.0908
|
|
IC HA1 CA1 C1 N3 1.0959 112.20 -59.96 123.05 1.3770
|
|
IC N3 CA1 *C1 N2 1.3770 123.05 179.91 125.80 1.3277
|
|
IC CA1 C1 N2 CA2 1.4897 125.80 -179.04 106.42 1.3822
|
|
IC CA1 C1 N3 C2 1.4897 123.05 179.20 106.39 1.3734
|
|
IC C2 C1 *N3 CA3 1.3734 106.39 -176.83 127.98 1.4513
|
|
IC CA2 N3 *C2 O2 1.3789 107.23 -179.12 118.08 1.3714
|
|
IC N3 C2 O2 HO 1.3734 118.08 -163.54 107.13 0.9733
|
|
IC C2 N2 *CA2 CB2 1.3789 108.80 -178.38 122.22 1.4927
|
|
IC N2 CA2 CB2 HB21 1.3822 122.22 -45.32 110.02 1.0931
|
|
IC HB21 CA2 *CB2 HB22 1.0931 110.02 -119.22 111.30 1.0964
|
|
IC HB21 CA2 *CB2 HB23 1.0931 110.02 119.75 112.13 1.0959
|
|
IC C1 N3 CA3 HA31 1.3770 127.98 -161.89 108.32 1.0896
|
|
IC HA31 N3 *CA3 HA32 1.0896 108.32 119.28 109.51 1.0914
|
|
IC HA31 N3 *CA3 HA33 1.0896 108.32 -119.85 111.11 1.0943
|
|
|
|
RESI SM036 0.000 ! (1R)-1-phenylethan-1-ol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HD1 HE1
|
|
ATOM HA2 HGA3 0.090 ! | |
|
|
ATOM CA CG331 -0.270 ! HA2 HB CD1--CE1
|
|
ATOM HA HGA3 0.090 ! | | // \\
|
|
ATOM CB CG311 0.110 ! HA-CA--CB--CG1 CZ--HZ
|
|
ATOM HB HGA1 0.090 ! | | \ __ /
|
|
ATOM OG2 OG311 -0.575 ! HA3 OG2 CD2--CE2
|
|
ATOM HG2 HGP1 0.384 ! | | |
|
|
ATOM CG1 CG2R61 -0.037 ! HG2 HD2 HE2
|
|
ATOM CD2 CG2R61 -0.101
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CD1 CG2R61 -0.101
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CZ CG2R61 -0.115
|
|
ATOM HZ HGR61 0.115
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB OG2 CB CG1
|
|
BOND OG2 HG2
|
|
BOND CG1 CD2 CG1 CD1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CZ HZ
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5197 110.46 121.20 109.27 1.0929
|
|
IC HA2 HA3 *CA HA 1.0929 109.27 118.78 108.84 1.0927
|
|
IC HA3 CA CB CG1 1.0928 110.46 -59.68 111.84 1.5125
|
|
IC CG1 CA *CB OG2 1.5125 111.84 -121.99 105.78 1.4320
|
|
IC OG2 CA *CB HB 1.4320 105.78 -117.99 109.01 1.1029
|
|
IC CA CB OG2 HG2 1.5197 105.78 176.20 106.88 0.9744
|
|
IC CA CB CG1 CD1 1.5197 111.84 -82.45 120.06 1.4002
|
|
IC CD1 CB *CG1 CD2 1.4002 120.06 177.48 120.64 1.3995
|
|
IC CB CG1 CD2 CE2 1.5125 120.64 -177.37 120.44 1.3963
|
|
IC CE2 CG1 *CD2 HD2 1.3963 120.44 -179.54 119.68 1.0882
|
|
IC CB CG1 CD1 CE1 1.5125 120.06 177.63 120.30 1.3959
|
|
IC CE1 CG1 *CD1 HD1 1.3959 120.30 179.33 119.11 1.0867
|
|
IC CG1 CD2 CE2 CZ 1.3995 120.44 -0.14 120.10 1.3968
|
|
IC CZ CD2 *CE2 HE2 1.3968 120.10 -179.61 119.82 1.0887
|
|
IC CZ CD1 *CE1 HE1 1.3968 120.24 -179.87 119.83 1.0878
|
|
IC CE1 CE2 *CZ HZ 1.3968 119.67 -179.51 120.12 1.0871
|
|
|
|
RESI SM037 0.000 ! [(methylsulfanyl)methyl]benzene
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HZ1 HH1
|
|
ATOM CB CG331 -0.268 ! | |
|
|
ATOM HB1 HGA3 0.090 ! HB1 HD1 CZ1--CH1
|
|
ATOM HB2 HGA3 0.090 ! | | // \\
|
|
ATOM SG SG311 -0.147 ! HB3--CB--SG--CD--CE CJ--HJ
|
|
ATOM CD CG321 0.118 ! | | \ __ /
|
|
ATOM HD1 HGA2 0.090 ! HB2 HD2 CZ2--CH2
|
|
ATOM HD2 HGA2 0.090 ! | |
|
|
ATOM CE CG2R61 -0.153 ! HZ2 HH2
|
|
ATOM CZ1 CG2R61 -0.115
|
|
ATOM HZ1 HGR61 0.115
|
|
ATOM CZ2 CG2R61 -0.115
|
|
ATOM HZ2 HGR61 0.115
|
|
ATOM CH1 CG2R61 -0.115
|
|
ATOM HH1 HGR61 0.115
|
|
ATOM CH2 CG2R61 -0.115
|
|
ATOM HH2 HGR61 0.115
|
|
ATOM CJ CG2R61 -0.115
|
|
ATOM HJ HGR61 0.115
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE CZ1 CE CZ2
|
|
BOND CZ1 HZ1 CZ1 CH1
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CH1 HH1 CH1 CJ
|
|
BOND CH2 HH2 CH2 CJ
|
|
BOND CJ HJ
|
|
|
|
|
|
|
|
IC SG HB3 *CB HB1 1.8094 107.49 120.51 108.53 1.0925
|
|
IC HB1 HB3 *CB HB2 1.0925 108.53 118.97 108.59 1.0920
|
|
IC HB3 CB SG CD 1.0925 107.49 179.98 98.67 1.8208
|
|
IC CB SG CD CE 1.8094 98.67 -179.99 109.35 1.5031
|
|
IC CE SG *CD HD1 1.5031 109.35 120.91 109.25 1.0954
|
|
IC HD1 SG *CD HD2 1.0954 109.25 118.24 109.21 1.0951
|
|
IC SG CD CE CZ2 1.8208 109.35 -88.95 120.48 1.3996
|
|
IC CZ2 CD *CE CZ1 1.3996 120.48 177.88 120.45 1.4004
|
|
IC CD CE CZ1 CH1 1.5031 120.45 -178.84 120.55 1.3949
|
|
IC CH1 CE *CZ1 HZ1 1.3949 120.55 -179.78 119.45 1.0898
|
|
IC CD CE CZ2 CH2 1.5031 120.48 178.90 120.53 1.3956
|
|
IC CH2 CE *CZ2 HZ2 1.3956 120.53 179.64 119.51 1.0889
|
|
IC CE CZ1 CH1 CJ 1.4004 120.55 0.47 120.07 1.3959
|
|
IC CJ CZ1 *CH1 HH1 1.3959 120.07 179.90 119.83 1.0872
|
|
IC CJ CZ2 *CH2 HH2 1.3972 120.04 -179.73 119.88 1.0871
|
|
IC CH2 CH1 *CJ HJ 1.3972 119.76 -179.83 120.16 1.0870
|
|
|
|
RESI SM038 -1.000 ! 2-hydroxypropanoic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 !
|
|
ATOM HA2 HGA3 0.090 !
|
|
ATOM CA CG331 -0.270 ! HA2 HB OD1
|
|
ATOM HA HGA3 0.090 ! | | //
|
|
GROUP ! HA-CA--CB--CG
|
|
ATOM CB CG311 0.035 ! | | \
|
|
ATOM HB HGA1 0.090 ! HA3 OB OD2(-)
|
|
ATOM CG CG2O3 0.576 ! |
|
|
ATOM OB OG311 -0.729 ! HOB
|
|
ATOM HOB HGP1 0.420
|
|
ATOM OD1 OG2D2 -0.696
|
|
ATOM OD2 OG2D2 -0.696
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB CG CB OB
|
|
BOND CG OD1 CG OD2
|
|
BOND OB HOB
|
|
IMPR CG OD2 OD1 CB
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5218 110.35 121.39 109.66 1.0937
|
|
IC HA2 HA3 *CA HA 1.0937 109.66 118.88 108.37 1.0953
|
|
IC HA3 CA CB CG 1.0971 110.35 -178.67 111.28 1.5564
|
|
IC CG CA *CB OB 1.5564 111.28 121.64 109.82 1.4355
|
|
IC CG CA *CB HB 1.5564 111.28 -119.13 109.53 1.1000
|
|
IC CA CB OB HOB 1.5218 109.82 -121.49 99.99 0.9947
|
|
IC CA CB CG OD1 1.5218 111.28 119.00 114.29 1.2780
|
|
IC OD1 CB *CG OD2 1.2780 114.29 -179.70 116.28 1.2622
|
|
|
|
RESI SM039 0.000 ! 3-methyl-1-benzothiophene
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HE3
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB2 HGA3 0.090 ! HB1 CE3
|
|
ATOM HB1 HGA3 0.090 ! | / \\
|
|
GROUP ! HB3--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM CG CG2R51 0.053 ! | || || |
|
|
ATOM CD2 CG2RC0 0.184 ! HB2 CD1 CE2 CH2-HH2
|
|
ATOM CD1 CG2R51 -0.233 ! / \ / \ //
|
|
ATOM HD1 HGR52 0.170 ! HD1 SE1 CZ2
|
|
ATOM CE3 CG2R61 -0.243 ! | |
|
|
ATOM HE3 HGR61 0.163 ! HE1 HZ2
|
|
ATOM CE2 CG2RC0 0.012
|
|
ATOM SE1 SG2R50 -0.031
|
|
ATOM CZ3 CG2R61 -0.112
|
|
ATOM HZ3 HGR61 0.164
|
|
ATOM CZ2 CG2R61 -0.287
|
|
ATOM HZ2 HGR61 0.225
|
|
ATOM CH2 CG2R61 -0.267
|
|
ATOM HH2 HGR61 0.202
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB CG
|
|
BOND CG CD2 CG CD1
|
|
BOND CD2 CE3 CD2 CE2
|
|
BOND CD1 HD1 CD1 SE1
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CE2 SE1 CE2 CZ2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CH2 HH2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB2 1.4992 111.12 121.82 108.05 1.0929
|
|
IC HB2 HB3 *CB HB1 1.0929 108.05 116.39 107.54 1.0957
|
|
IC HB3 CB CG CD2 1.0949 111.12 -59.83 123.70 1.4389
|
|
IC CD2 CB *CG CD1 1.4389 123.70 180.00 124.96 1.3670
|
|
IC CB CG CD1 SE1 1.4992 124.96 180.00 114.20 1.7352
|
|
IC SE1 CG *CD1 HD1 1.7352 114.20 180.00 126.74 1.0854
|
|
IC CB CG CD2 CE2 1.4992 123.70 180.00 112.40 1.4170
|
|
IC CE2 CG *CD2 CE3 1.4170 112.40 180.00 128.76 1.4093
|
|
IC CG CD2 CE3 CZ3 1.4389 128.76 180.00 119.50 1.3874
|
|
IC CZ3 CD2 *CE3 HE3 1.3874 119.50 180.00 120.10 1.0879
|
|
IC CD2 CE3 CZ3 CH2 1.4093 119.50 0.00 120.87 1.4085
|
|
IC CH2 CE3 *CZ3 HZ3 1.4085 120.87 179.94 119.73 1.0876
|
|
IC SE1 CD2 *CE2 CZ2 1.7420 111.21 180.00 121.63 1.4007
|
|
IC CH2 CE2 *CZ2 HZ2 1.3897 118.37 180.00 120.85 1.0883
|
|
IC CZ2 CZ3 *CH2 HH2 1.3897 120.79 180.00 119.71 1.0876
|
|
|
|
RESI SM040 0.000 ! ethyl N-ethyl-N-methylcarbamate
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! H51 H52 H53
|
|
ATOM HA2 HGA3 0.090 ! \ | /
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 C5 H41 H21
|
|
ATOM HA HGA3 0.090 ! | | | | /
|
|
ATOM CB CG321 0.007 ! HA-CA--CB--OG--C1--N3--C4--C2-H22
|
|
ATOM HB1 HGA2 0.090 ! | | || | \
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 O2 H42 H23
|
|
ATOM OG OG302 -0.188
|
|
ATOM C1 CG2O6 0.383
|
|
ATOM O2 OG2D1 -0.460
|
|
ATOM N3 NG2S0 -0.168
|
|
ATOM C5 CG331 -0.135
|
|
ATOM H51 HGA3 0.090
|
|
ATOM H52 HGA3 0.090
|
|
ATOM H53 HGA3 0.090
|
|
ATOM C4 CG321 -0.069
|
|
ATOM H41 HGA2 0.090
|
|
ATOM H42 HGA2 0.090
|
|
ATOM C2 CG331 -0.270
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB OG
|
|
BOND OG C1
|
|
BOND C1 O2 C1 N3
|
|
BOND N3 C5 N3 C4
|
|
BOND C5 H51 C5 H52 C5 H53
|
|
BOND C4 H41 C4 H42 C4 C2
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
IMPR C1 N3 O2 OG
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5123 109.90 -121.05 108.55 1.0920
|
|
IC HA2 HA3 *CA HA 1.0920 108.55 -117.89 108.56 1.0923
|
|
IC HA3 CA CB OG 1.0941 109.90 179.92 106.37 1.4446
|
|
IC OG CA *CB HB1 1.4446 106.37 119.28 112.19 1.0929
|
|
IC HB1 CA *CB HB2 1.0929 112.19 121.56 112.15 1.0931
|
|
IC CA CB OG C1 1.5123 106.37 -179.07 113.74 1.3666
|
|
IC CB OG C1 N3 1.4446 113.74 -177.20 111.13 1.3674
|
|
IC N3 OG *C1 O2 1.3674 111.13 178.91 123.67 1.2278
|
|
IC OG C1 N3 C4 1.3666 111.13 -170.17 116.43 1.4603
|
|
IC C4 C1 *N3 C5 1.4603 116.43 157.74 121.41 1.4558
|
|
IC C1 N3 C5 H51 1.3674 121.41 45.20 109.71 1.0880
|
|
IC H51 N3 *C5 H52 1.0880 109.71 118.71 107.99 1.0926
|
|
IC H51 N3 *C5 H53 1.0880 109.71 -121.20 112.64 1.0975
|
|
IC C1 N3 C4 C2 1.3674 116.43 81.26 113.00 1.5246
|
|
IC C2 N3 *C4 H41 1.5246 113.00 -121.74 107.27 1.0911
|
|
IC H41 N3 *C4 H42 1.0911 107.27 -115.76 107.15 1.0955
|
|
IC N3 C4 C2 H21 1.4603 113.00 -61.27 109.65 1.0924
|
|
IC H21 C4 *C2 H22 1.0924 109.65 120.54 111.34 1.0931
|
|
IC H21 C4 *C2 H23 1.0924 109.65 -119.34 110.54 1.0953
|
|
|
|
RESI SM041 -1.000 ! 2-(2,4-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-1-yl)acetaldehyde
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HB22
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HB21--CB2--HB23
|
|
ATOM HA HGA3 0.090 ! /
|
|
ATOM C1 CG2R53 0.220 ! HA3 N2--CA2
|
|
ATOM N2 NG2R50 -0.705 ! | // ||
|
|
ATOM CA2 CG2R51 -0.004 ! HA--CA--C1 ||
|
|
ATOM C2 CG2R51 0.348 ! | \ ||
|
|
ATOM O2 OG312 -0.740 ! HA2 N3--C2
|
|
ATOM N3 NG2R51 -0.072 ! / \
|
|
ATOM CA3 CG321 -0.167 ! HA31--CA3--HA32 O2(-)
|
|
ATOM HA31 HGA2 0.090 ! |
|
|
ATOM HA32 HGA2 0.090 ! C3--H3
|
|
ATOM C3 CG2O4 0.284 ! //
|
|
ATOM H3 HGR52 0.090 ! O3
|
|
ATOM O3 OG2D1 -0.434
|
|
ATOM CB2 CG331 -0.270
|
|
ATOM HB21 HGA3 0.090
|
|
ATOM HB22 HGA3 0.090
|
|
ATOM HB23 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA C1
|
|
BOND C1 N2 C1 N3
|
|
BOND N2 CA2
|
|
BOND CA2 C2 CA2 CB2
|
|
BOND C2 O2 C2 N3
|
|
BOND N3 CA3
|
|
BOND CA3 HA31 CA3 HA32 CA3 C3
|
|
BOND C3 H3 C3 O3
|
|
BOND CB2 HB21 CB2 HB22 CB2 HB23
|
|
IMPR C3 CA3 O3 H3
|
|
|
|
|
|
|
|
IC C1 HA3 *CA HA2 1.4910 107.54 -121.92 107.92 1.1016
|
|
IC HA2 HA3 *CA HA 1.1016 107.92 -115.67 108.32 1.0994
|
|
IC HA3 CA C1 N3 1.0953 107.54 176.26 123.35 1.3821
|
|
IC N3 CA *C1 N2 1.3821 123.35 166.61 125.50 1.3365
|
|
IC CA C1 N2 CA2 1.4910 125.50 -170.48 106.74 1.3845
|
|
IC C1 N2 CA2 C2 1.3365 106.74 -0.05 111.77 1.4103
|
|
IC C2 N2 *CA2 CB2 1.4103 111.77 -175.33 122.15 1.4928
|
|
IC N3 CA2 *C2 O2 1.4301 102.12 -179.28 136.06 1.2842
|
|
IC C2 C1 *N3 CA3 1.4301 109.21 168.64 128.48 1.4348
|
|
IC C1 N3 CA3 C3 1.3821 128.48 -70.03 111.01 1.5087
|
|
IC C3 N3 *CA3 HA31 1.5087 111.01 123.80 112.92 1.0966
|
|
IC HA31 N3 *CA3 HA32 1.0966 112.92 119.47 105.07 1.1025
|
|
IC N3 CA3 C3 O3 1.4348 111.01 148.61 124.65 1.2318
|
|
IC O3 CA3 *C3 H3 1.2318 124.65 -179.86 114.43 1.1077
|
|
IC N2 CA2 CB2 HB21 1.3845 122.15 70.61 112.69 1.1010
|
|
IC HB21 CA2 *CB2 HB22 1.1010 112.69 -120.66 111.44 1.0980
|
|
IC HB21 CA2 *CB2 HB23 1.1010 112.69 119.53 108.94 1.0966
|
|
|
|
RESI SM042 0.000 ! O-ethylhydroxylamine
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HG1 HE1
|
|
ATOM CB CG331 -0.270 ! | | /
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB--CG--OD--NE
|
|
ATOM HB2 HGA3 0.090 ! | | \
|
|
ATOM CG CG321 0.060 ! HB2 HG2 HE2
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM OD OG301 -0.224
|
|
ATOM NE NG321 -0.704
|
|
ATOM HE1 HGP1 0.344
|
|
ATOM HE2 HGP1 0.344
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG OD
|
|
BOND OD NE
|
|
BOND NE HE1 NE HE2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5155 110.26 -121.07 108.68 1.0920
|
|
IC HB1 HB3 *CB HB2 1.0920 108.68 -117.92 108.64 1.0922
|
|
IC HB3 CB CG OD 1.0934 110.26 180.00 106.30 1.4285
|
|
IC OD CB *CG HG1 1.4285 106.30 -119.77 111.51 1.0971
|
|
IC HG1 CB *CG HG2 1.0971 111.51 -120.51 111.44 1.0972
|
|
IC CB CG OD NE 1.5155 106.30 180.00 107.43 1.4499
|
|
IC CG OD NE HE1 1.4285 107.43 125.39 102.67 1.0222
|
|
IC HE1 OD *NE HE2 1.0222 102.67 109.08 102.67 1.0226
|
|
|
|
RESI SM043 -1.000 ! 2-(methylsulfanyl)acetic acid
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HD1 OZ1(-)
|
|
ATOM CB CG331 -0.327 ! | | /
|
|
ATOM HB2 HGA3 0.090 ! HB3--CB--SG--CD--CE
|
|
ATOM HB1 HGA3 0.090 ! | | \\
|
|
ATOM SG SG311 -0.102 ! HB2 HD2 OZ2
|
|
ATOM CD CG321 -0.217
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM CE CG2O3 0.590
|
|
ATOM OZ1 OG2D2 -0.697
|
|
ATOM OZ2 OG2D2 -0.697
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB SG
|
|
BOND SG CD
|
|
BOND CD HD2 CD HD1 CD CE
|
|
BOND CE OZ1 CE OZ2
|
|
IMPR CE OZ1 OZ2 CD
|
|
|
|
|
|
|
|
IC SG HB3 *CB HB2 1.8151 108.17 -121.20 108.26 1.0962
|
|
IC HB2 HB3 *CB HB1 1.0962 108.26 -117.49 108.31 1.0954
|
|
IC HB3 CB SG CD 1.0946 108.17 -179.94 97.29 1.8156
|
|
IC CB SG CD CE 1.8151 97.29 180.00 113.06 1.5576
|
|
IC CE SG *CD HD2 1.5576 113.06 -120.97 109.67 1.0962
|
|
IC HD2 SG *CD HD1 1.0962 109.67 -118.18 109.66 1.0971
|
|
IC SG CD CE OZ1 1.8156 113.06 0.00 116.84 1.2645
|
|
IC OZ1 CD *CE OZ2 1.2645 116.84 180.00 112.93 1.2681
|
|
|
|
RESI SM044 -1.000 ! 2-ethylpropanedioic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! OE21 OE22-HE22
|
|
ATOM HA2 HGA3 0.090 ! \\ /
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 CD2 OE11
|
|
ATOM HA HGA3 0.090 ! | | | //
|
|
ATOM CB CG321 -0.298 ! HA-CA--CB--CG--CD1
|
|
ATOM HB1 HGA2 0.090 ! | | | \
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 HG OE12(-)
|
|
ATOM CG CG311 -0.206
|
|
ATOM HG HGA1 0.090
|
|
ATOM CD1 CG2O3 0.677
|
|
ATOM OE12 OG2D2 -0.694
|
|
ATOM OE11 OG2D2 -0.694
|
|
ATOM CD2 CG2O2 0.744
|
|
ATOM OE22 OG311 -0.561
|
|
ATOM OE21 OG2D1 -0.528
|
|
ATOM HE22 HGP1 0.290
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG CG CD1 CG CD2
|
|
BOND CD1 OE12 CD1 OE11
|
|
BOND CD2 OE22 CD2 OE21
|
|
BOND OE22 HE22
|
|
IMPR CD1 OE12 OE11 CG
|
|
IMPR CD2 CG OE21 OE22
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5289 111.28 -121.36 107.69 1.0984
|
|
IC HA2 HA3 *CA HA 1.0984 107.69 -116.58 107.80 1.0949
|
|
IC HA3 CA CB CG 1.0973 111.28 -177.99 113.50 1.5256
|
|
IC CG CA *CB HB1 1.5256 113.50 -121.69 109.76 1.0976
|
|
IC HB1 CA *CB HB2 1.0976 109.76 -118.51 110.76 1.0945
|
|
IC CA CB CG CD2 1.5289 113.50 -64.72 112.16 1.4927
|
|
IC CD2 CB *CG CD1 1.4927 112.16 -122.26 110.95 1.5895
|
|
IC CD1 CB *CG HG 1.5895 110.95 -117.10 109.91 1.0988
|
|
IC CB CG CD1 OE12 1.5256 110.95 122.71 115.99 1.2636
|
|
IC OE12 CG *CD1 OE11 1.2636 115.99 -179.71 113.40 1.2641
|
|
IC CB CG CD2 OE22 1.5256 112.16 151.05 112.26 1.3738
|
|
IC OE22 CG *CD2 OE21 1.3738 112.26 -179.45 127.12 1.2277
|
|
IC CG CD2 OE22 HE22 1.4927 112.26 171.20 104.66 0.9805
|
|
|
|
RESI SM045 -2.000 ! 2-ethylpropanedioic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! OE21 OE22(-)
|
|
ATOM HA2 HGA3 0.090 ! \\ /
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 CD2 OE11
|
|
ATOM HA HGA3 0.090 ! | | | //
|
|
ATOM CB CG321 -0.202 ! HA-CA--CB--CG--CD1
|
|
ATOM HB1 HGA2 0.090 ! | | | \
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 HG OE12(-)
|
|
ATOM CG CG311 -0.380
|
|
ATOM HG HGA1 0.090
|
|
ATOM CD1 CG2O3 0.890
|
|
ATOM OE12 OG2D2 -0.867
|
|
ATOM OE11 OG2D2 -0.867
|
|
ATOM CD2 CG2O3 0.890
|
|
ATOM OE22 OG2D2 -0.867
|
|
ATOM OE21 OG2D2 -0.867
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG CG CD1 CG CD2
|
|
BOND CD1 OE12 CD1 OE11
|
|
BOND CD2 OE22 CD2 OE21
|
|
IMPR CD1 OE12 OE11 CG
|
|
IMPR CD2 OE21 OE22 CG
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5307 111.78 -121.95 107.74 1.1000
|
|
IC HA2 HA3 *CA HA 1.1000 107.74 -117.34 108.50 1.0951
|
|
IC HA3 CA CB CG 1.1016 111.78 179.51 112.91 1.5316
|
|
IC CG CA *CB HB1 1.5316 112.91 -119.99 110.22 1.0938
|
|
IC HB1 CA *CB HB2 1.0938 110.22 -118.54 109.45 1.1027
|
|
IC CA CB CG CD1 1.5307 112.91 169.23 108.38 1.5634
|
|
IC CD1 CB *CG CD2 1.5634 108.38 127.86 111.31 1.5639
|
|
IC CD1 CB *CG HG 1.5634 108.38 -114.91 109.64 1.0982
|
|
IC CB CG CD1 OE12 1.5316 108.38 -118.70 116.10 1.2803
|
|
IC OE12 CG *CD1 OE11 1.2803 116.10 176.20 116.99 1.2724
|
|
IC CB CG CD2 OE22 1.5316 111.31 150.59 115.79 1.2770
|
|
IC OE22 CG *CD2 OE21 1.2770 115.79 -177.73 117.46 1.2753
|
|
|
|
RESI SM046 -1.000 ! (2R)-2-(ethylsulfanyl)-2-hydroxyacetic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 !
|
|
ATOM HA2 HGA3 0.090 !
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 HD1 OZ3
|
|
ATOM HA HGA3 0.090 ! | | | //
|
|
ATOM CB CG321 -0.181 ! HA-CA--CB--SG--CD1--CE1
|
|
ATOM HB1 HGA2 0.090 ! | | | \
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 OD2 OZ2 (-)
|
|
ATOM SG SG311 -0.139 ! |
|
|
ATOM CD1 CG311 0.052 ! HD2
|
|
ATOM HD1 HGA1 0.090
|
|
ATOM OD2 OG311 -0.603
|
|
ATOM HD2 HGP1 0.363
|
|
ATOM CE1 CG2O3 0.544
|
|
ATOM OZ2 OG2D2 -0.653
|
|
ATOM OZ3 OG2D2 -0.653
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD1
|
|
BOND CD1 HD1 CD1 OD2 CD1 CE1
|
|
BOND OD2 HD2
|
|
BOND CE1 OZ2 CE1 OZ3
|
|
IMPR CE1 OZ3 OZ2 CD1
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5261 110.47 -121.92 108.19 1.0952
|
|
IC HA2 HA3 *CA HA 1.0952 108.19 -116.79 108.24 1.0947
|
|
IC HA3 CA CB SG 1.0961 110.47 -179.33 110.43 1.8158
|
|
IC SG CA *CB HB1 1.8158 110.43 -119.67 110.70 1.0928
|
|
IC HB1 CA *CB HB2 1.0928 110.70 -119.34 109.91 1.0972
|
|
IC CA CB SG CD1 1.5261 110.43 -172.61 97.58 1.8367
|
|
IC CB SG CD1 CE1 1.8158 97.58 172.27 108.26 1.5656
|
|
IC CE1 SG *CD1 OD2 1.5656 108.26 -120.98 111.75 1.4134
|
|
IC OD2 SG *CD1 HD1 1.4134 111.75 -119.92 107.31 1.0970
|
|
IC SG CD1 OD2 HD2 1.8367 111.75 110.11 99.59 1.0002
|
|
IC SG CD1 CE1 OZ2 1.8367 108.26 -114.17 112.70 1.2755
|
|
IC OZ2 CD1 *CE1 OZ3 1.2755 112.70 -179.96 116.72 1.2550
|
|
|
|
RESI SM047 0.000 ! propylurea
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HG1 HD1 HE HH1
|
|
ATOM CB CG331 -0.270 ! | | | | |
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB--CG--CD--NE--CZ--NH-HH2
|
|
ATOM HB2 HGA3 0.090 ! | | | ||
|
|
GROUP ! HB2 HG2 HD2 OH
|
|
ATOM CG CG321 -0.180
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM CD CG321 -0.037
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM NE NG2S1 -0.309
|
|
ATOM HE HGP1 0.267
|
|
ATOM CZ CG2O6 0.284
|
|
ATOM OH OG2D1 -0.450
|
|
ATOM NH NG2S2 -0.525
|
|
ATOM HH1 HGP1 0.295
|
|
ATOM HH2 HGP1 0.295
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG2 CG HG1 CG CD
|
|
BOND CD HD1 CD HD2 CD NE
|
|
BOND NE HE NE CZ
|
|
BOND CZ OH CZ NH
|
|
BOND NH HH1 NH HH2
|
|
IMPR CZ NE NH OH
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5258 111.22 122.13 107.80 1.0945
|
|
IC HB1 HB3 *CB HB2 1.0945 107.80 116.29 107.77 1.0943
|
|
IC HB3 CB CG CD 1.0937 111.22 -179.92 111.87 1.5262
|
|
IC CD CB *CG HG2 1.5262 111.87 -121.47 109.98 1.0974
|
|
IC HG2 CB *CG HG1 1.0974 109.98 -118.20 110.35 1.0941
|
|
IC CB CG CD NE 1.5258 111.87 -179.86 113.84 1.4588
|
|
IC NE CG *CD HD1 1.4588 113.84 121.35 110.66 1.0962
|
|
IC HD1 CG *CD HD2 1.0962 110.66 118.90 109.92 1.0921
|
|
IC CG CD NE CZ 1.5262 113.84 -75.30 118.11 1.3827
|
|
IC CZ CD *NE HE 1.3827 118.11 141.98 115.54 1.0150
|
|
IC CD NE CZ NH 1.4588 118.11 168.57 113.29 1.3961
|
|
IC NH NE *CZ OH 1.3961 113.29 -179.55 123.76 1.2298
|
|
IC NE CZ NH HH1 1.3827 113.29 36.33 115.59 1.0137
|
|
IC HH1 CZ *NH HH2 1.0137 115.59 130.29 111.23 1.0133
|
|
|
|
RESI SM048 0.000 ! 2-(ethyldisulfanyl)ethan-1-ol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HE1 HZ1
|
|
ATOM HA2 HGA3 0.090 ! | | | |
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--SD--CE--CZ--OH--HH
|
|
ATOM HA HGA3 0.090 ! | | | |
|
|
ATOM CB CG321 -0.026 ! HA3 HB2 HE2 HZ2
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG301 -0.136
|
|
ATOM SD SG301 -0.215
|
|
ATOM CE CG321 0.071
|
|
ATOM HE1 HGA2 0.090
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM CZ CG321 -0.004
|
|
ATOM HZ1 HGA2 0.090
|
|
ATOM HZ2 HGA2 0.090
|
|
ATOM OH OG311 -0.650
|
|
ATOM HH HGP1 0.420
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG SD
|
|
BOND SD CE
|
|
BOND CE HE1 CE HE2 CE CZ
|
|
BOND CZ HZ1 CZ HZ2 CZ OH
|
|
BOND OH HH
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5208 110.75 -120.98 108.61 1.0949
|
|
IC HA2 HA3 *CA HA 1.0949 108.61 -117.33 108.46 1.0925
|
|
IC HA3 CA CB SG 1.0919 110.75 58.92 113.99 1.8223
|
|
IC SG CA *CB HB1 1.8223 113.99 -117.08 110.91 1.0963
|
|
IC HB1 CA *CB HB2 1.0963 110.91 -119.38 111.34 1.0939
|
|
IC CA CB SG SD 1.5208 113.99 68.18 102.18 2.0599
|
|
IC CB SG SD CE 1.8223 102.18 86.80 102.13 1.8174
|
|
IC SG SD CE CZ 2.0599 102.13 73.01 112.95 1.5151
|
|
IC CZ SD *CE HE1 1.5151 112.95 -123.56 110.28 1.0927
|
|
IC HE1 SD *CE HE2 1.0927 110.28 -116.47 105.84 1.0959
|
|
IC SD CE CZ OH 1.8174 112.95 179.51 106.07 1.4287
|
|
IC OH CE *CZ HZ1 1.4287 106.07 120.54 109.77 1.0981
|
|
IC HZ1 CE *CZ HZ2 1.0981 109.77 118.82 109.67 1.0982
|
|
IC CE CZ OH HH 1.5151 106.07 177.33 107.61 0.9717
|
|
|
|
RESI SM049 -2.000 ! 2-(ethylsulfanyl)butanedioic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 H2 H31 O5
|
|
ATOM HA2 HGA3 0.090 ! | | | | //
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--C2--C3--C4
|
|
ATOM HA HGA3 0.090 ! | | | | \
|
|
GROUP ! HA3 HB2 C1 H32 O4(-)
|
|
ATOM CB CG321 -0.203 ! // \
|
|
ATOM HB1 HGA2 0.090 ! O1 O2(-)
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.226
|
|
ATOM C2 CG311 0.016
|
|
ATOM H2 HGA1 0.090
|
|
ATOM C1 CG2O3 0.714
|
|
ATOM O1 OG2D2 -0.803
|
|
ATOM O2 OG2D2 -0.803
|
|
ATOM C3 CG321 -0.219
|
|
ATOM H31 HGA2 0.090
|
|
ATOM H32 HGA2 0.090
|
|
ATOM C4 CG2O3 0.738
|
|
ATOM O4 OG2D2 -0.832
|
|
ATOM O5 OG2D2 -0.832
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG C2
|
|
BOND C2 H2 C2 C1 C2 C3
|
|
BOND C1 O1 C1 O2
|
|
BOND C3 H31 C3 H32 C3 C4
|
|
BOND C4 O4 C4 O5
|
|
IMPR C1 O2 O1 C2
|
|
IMPR C4 O5 O4 C3
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5266 110.53 -121.18 108.14 1.0959
|
|
IC HA2 HA3 *CA HA 1.0959 108.14 -116.79 108.36 1.0962
|
|
IC HA3 CA CB SG 1.0987 110.53 -178.99 110.28 1.8154
|
|
IC SG CA *CB HB1 1.8154 110.28 -120.88 110.18 1.0960
|
|
IC HB1 CA *CB HB2 1.0960 110.18 -119.19 110.62 1.0944
|
|
IC CA CB SG C2 1.5266 110.28 -177.47 98.94 1.8392
|
|
IC CB SG C2 C3 1.8154 98.94 -165.40 109.07 1.5300
|
|
IC C3 SG *C2 C1 1.5300 109.07 123.80 110.84 1.5603
|
|
IC C1 SG *C2 H2 1.5603 110.84 118.65 107.27 1.0933
|
|
IC SG C2 C1 O1 1.8392 110.84 120.24 114.95 1.2767
|
|
IC O1 C2 *C1 O2 1.2767 114.95 179.89 117.47 1.2699
|
|
IC SG C2 C3 C4 1.8392 109.07 -72.45 116.73 1.5567
|
|
IC C4 C2 *C3 H31 1.5567 116.73 -118.13 106.50 1.1009
|
|
IC H31 C2 *C3 H32 1.1009 106.50 -115.57 110.25 1.0949
|
|
IC C2 C3 C4 O4 1.5300 116.73 -35.26 117.02 1.2716
|
|
IC O4 C3 *C4 O5 1.2716 117.02 -176.44 115.41 1.2779
|
|
|
|
RESI SM050 0.000 ! 4-ethylidenecyclohexa-2,5-dien-1-one
|
|
GROUP
|
|
ATOM C9 CG331 -0.270 ! H5 H4
|
|
ATOM H9 HGA3 0.090 ! | ___ |
|
|
ATOM H91 HGA3 0.090 ! H8 C5---C4
|
|
ATOM H92 HGA3 0.090 ! / / \
|
|
ATOM C8 CG2DC1 -0.021 ! C8======C7 C1==O3
|
|
ATOM H8 HGA4 0.150 ! / \ ___ /
|
|
ATOM C7 CG2DC1 0.084 ! H9--C9--H91 C6---C2
|
|
ATOM C5 CG2DC2 -0.159 ! | | |
|
|
ATOM H5 HGA4 0.150 ! H92 H6 H2
|
|
ATOM C6 CG2DC2 -0.159
|
|
ATOM H6 HGA4 0.150
|
|
ATOM C2 CG2DC2 -0.144
|
|
ATOM H2 HGA4 0.150
|
|
ATOM C4 CG2DC2 -0.144
|
|
ATOM H4 HGA4 0.150
|
|
ATOM C1 CG2O5 0.198
|
|
ATOM O3 OG2D3 -0.405
|
|
|
|
BOND C9 H9 C9 H91 C9 H92 C9 C8
|
|
BOND C8 H8 C8 C7
|
|
BOND C7 C5 C7 C6
|
|
BOND C5 H5 C5 C4
|
|
BOND C6 H6 C6 C2
|
|
BOND C2 H2 C2 C1
|
|
BOND C4 H4 C4 C1
|
|
BOND C1 O3
|
|
IMPR C1 C2 C4 O3
|
|
|
|
|
|
|
|
IC H9 C8 *C9 H91 1.0914 113.19 -121.19 110.19 1.0959
|
|
IC H9 C8 *C9 H92 1.0914 113.19 121.26 110.22 1.0960
|
|
IC H9 C9 C8 C7 1.0914 113.19 0.01 128.08 1.3626
|
|
IC C7 C9 *C8 H8 1.3626 128.08 -179.95 115.11 1.0917
|
|
IC C9 C8 C7 C5 1.4935 128.08 0.10 123.87 1.4563
|
|
IC C5 C8 *C7 C6 1.4563 123.87 179.95 118.99 1.4574
|
|
IC C8 C7 C5 C4 1.3626 123.87 -179.95 121.27 1.3552
|
|
IC C4 C7 *C5 H5 1.3552 121.27 179.90 119.22 1.0861
|
|
IC C8 C7 C6 C2 1.3626 118.99 180.00 122.05 1.3537
|
|
IC C2 C7 *C6 H6 1.3537 122.05 179.94 117.60 1.0899
|
|
IC C7 C6 C2 C1 1.4574 122.05 0.00 121.35 1.4699
|
|
IC C1 C6 *C2 H2 1.4699 121.35 -179.94 121.92 1.0878
|
|
IC C1 C5 *C4 H4 1.4721 122.03 -179.95 121.62 1.0867
|
|
IC C4 C2 *C1 O3 1.4721 116.16 180.00 122.12 1.2410
|
|
|
|
RESI SM051 0.000 ! 1-(methylsulfanyl)propan-2-one
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 !
|
|
ATOM CB CG331 -0.185 !
|
|
ATOM HB1 HGA3 0.090 ! HB1 HD1 OE HZ1
|
|
ATOM HB2 HGA3 0.090 ! | | || |
|
|
ATOM SG SG311 -0.209 ! HB3--CB--SG--CD--CE--CZ--HZ2
|
|
ATOM CD CG321 0.051 ! | | |
|
|
ATOM HD2 HGA2 0.090 ! HB2 HD2 HZ3
|
|
ATOM HD1 HGA2 0.090 !
|
|
ATOM CE CG2O5 0.154 !
|
|
ATOM OE OG2D3 -0.362
|
|
ATOM CZ CG331 -0.169
|
|
ATOM HZ1 HGA3 0.090
|
|
ATOM HZ2 HGA3 0.090
|
|
ATOM HZ3 HGA3 0.090
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD HD2 CD HD1 CD CE
|
|
BOND CE OE CE CZ
|
|
BOND CZ HZ1 CZ HZ2 CZ HZ3
|
|
IMPR CE CD CZ OE
|
|
|
|
|
|
|
|
IC SG HB3 *CB HB1 1.8092 107.12 -120.65 108.41 1.0928
|
|
IC HB1 HB3 *CB HB2 1.0928 108.41 -118.70 108.41 1.0928
|
|
IC HB3 CB SG CD 1.0923 107.12 180.00 97.13 1.8068
|
|
IC CB SG CD CE 1.8092 97.13 180.00 110.93 1.5186
|
|
IC CE SG *CD HD2 1.5186 110.93 120.78 110.93 1.0978
|
|
IC HD2 SG *CD HD1 1.0978 110.93 118.51 110.88 1.0981
|
|
IC SG CD CE OE 1.8068 110.93 0.00 121.86 1.2262
|
|
IC OE CD *CE CZ 1.2262 121.86 180.00 115.91 1.5121
|
|
IC CD CE CZ HZ1 1.5186 115.91 179.94 109.20 1.0904
|
|
IC HZ1 CE *CZ HZ2 1.0904 109.20 120.69 110.37 1.0947
|
|
IC HZ1 CE *CZ HZ3 1.0904 109.20 -120.69 110.43 1.0950
|
|
|
|
RESI SM052 0.000 ! ethane-SO-thioperoxol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 !
|
|
ATOM HA2 HGA3 0.090 !
|
|
ATOM CA CG331 -0.270 ! HA2 HB1
|
|
ATOM HA HGA3 0.090 ! | |
|
|
GROUP ! HA-CA--CB--SG--OD
|
|
ATOM CB CG321 -0.005 ! | | \
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 HD
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG301 -0.053
|
|
ATOM OD OG311 -0.563
|
|
ATOM HD HGP1 0.441
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG OD
|
|
BOND OD HD
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5225 110.50 -120.47 107.78 1.0922
|
|
IC HA2 HA3 *CA HA 1.0922 107.78 -117.64 108.58 1.0927
|
|
IC HA3 CA CB SG 1.0935 110.50 179.95 113.93 1.8035
|
|
IC SG CA *CB HB1 1.8035 113.93 -117.65 111.17 1.0968
|
|
IC HB1 CA *CB HB2 1.0968 111.17 -119.59 111.01 1.0942
|
|
IC CA CB SG OD 1.5225 113.93 63.22 99.60 1.6982
|
|
IC CB SG OD HD 1.8035 99.60 -94.52 106.09 0.9760
|
|
|
|
RESI SM053 0.000 ! ethanedithioperoxol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1
|
|
ATOM HA2 HGA3 0.090 ! | |
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--SD-HD
|
|
ATOM HA HGA3 0.090 ! | |
|
|
GROUP ! HA3 HB2
|
|
ATOM CB CG321 0.015
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG301 -0.173
|
|
ATOM SD SG311 -0.154 ! pKa = 9.46
|
|
ATOM HD HGP3 0.132
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG SD
|
|
BOND SD HD
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5205 110.72 -120.92 108.59 1.0946
|
|
IC HA2 HA3 *CA HA 1.0946 108.59 -117.30 108.48 1.0920
|
|
IC HA3 CA CB SG 1.0922 110.72 58.63 114.14 1.8211
|
|
IC SG CA *CB HB1 1.8211 114.14 -116.68 110.83 1.0962
|
|
IC HB1 CA *CB HB2 1.0962 110.83 -119.46 111.37 1.0943
|
|
IC CA CB SG SD 1.5205 114.14 65.68 102.46 2.0651
|
|
IC CB SG SD HD 1.8211 102.46 89.15 99.26 1.3464
|
|
|
|
RESI SM054 -1.000 ! (ethylsulfanyl)sulfonic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 OD1
|
|
ATOM HA2 HGA3 0.090 ! | | //
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--S==OD2
|
|
ATOM HA HGA3 0.090 ! | | \
|
|
GROUP ! HA3 HB2 OD3(-)
|
|
ATOM CB CG321 -0.125
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG301 -0.222
|
|
ATOM SD SG3O1 0.532
|
|
ATOM OD1 OG2P1 -0.455
|
|
ATOM OD2 OG2P1 -0.455
|
|
ATOM OD3 OG2P1 -0.455
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG SD
|
|
BOND SD OD1 SD OD2 SD OD3
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5252 111.07 -122.09 108.07 1.0952
|
|
IC HA2 HA3 *CA HA 1.0952 108.07 -116.95 108.19 1.0971
|
|
IC HA3 CA CB SG 1.0953 111.07 -60.14 110.38 1.8200
|
|
IC SG CA *CB HB1 1.8200 110.38 120.02 110.64 1.0943
|
|
IC HB1 CA *CB HB2 1.0943 110.64 119.88 110.65 1.0936
|
|
IC CA CB SG SD 1.5252 110.38 179.95 96.76 2.1802
|
|
IC CB SG SD OD1 1.8200 96.76 -59.80 104.12 1.4871
|
|
IC OD1 SG *SD OD2 1.4871 104.12 -120.23 101.58 1.4838
|
|
IC OD1 SG *SD OD3 1.4871 104.12 119.52 104.08 1.4871
|
|
|
|
RESI SM055 -1.000 ! ethane-SO-thioperoxol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 !
|
|
ATOM HA2 HGA3 0.090 !
|
|
ATOM CA CG331 -0.270 ! HA2 HB1
|
|
ATOM HA HGA3 0.090 ! | | (-)
|
|
GROUP ! HA-CA--CB--SG=OD
|
|
ATOM CB CG321 -0.173 ! | |
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG301 -0.232
|
|
ATOM OD OG312 -0.775
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG OD
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5255 110.46 -123.20 108.82 1.1000
|
|
IC HA2 HA3 *CA HA 1.1000 108.82 -118.36 108.13 1.0945
|
|
IC HA3 CA CB SG 1.0952 110.46 66.04 112.27 1.8212
|
|
IC SG CA *CB HB1 1.8212 112.27 -119.94 111.36 1.1010
|
|
IC HB1 CA *CB HB2 1.1010 111.36 -119.55 109.24 1.1002
|
|
IC CA CB SG OD 1.5255 112.27 58.29 103.12 1.6163
|
|
|
|
RESI SM057 0.000 ! 1-(ethylsulfanyl)propan-2-one
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 H11 O1 H31
|
|
ATOM HA2 HGA3 0.090 ! | | | || |
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--C1--C2--C3--H33
|
|
ATOM HA HGA3 0.090 ! | | | |
|
|
ATOM CB CG321 -0.076 ! HA3 HB2 H12 H32
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.227
|
|
ATOM C1 CG321 0.088
|
|
ATOM H11 HGA2 0.090
|
|
ATOM H12 HGA2 0.090
|
|
ATOM C2 CG2O5 0.099
|
|
ATOM O1 OG2D3 -0.360
|
|
ATOM C3 CG331 -0.154
|
|
ATOM H31 HGA3 0.090
|
|
ATOM H32 HGA3 0.090
|
|
ATOM H33 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG C1
|
|
BOND C1 H11 C1 H12 C1 C2
|
|
BOND C2 O1 C2 C3
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IMPR C2 C1 C3 O1
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5246 110.14 -121.43 108.26 1.0935
|
|
IC HA2 HA3 *CA HA 1.0935 108.26 -117.13 108.26 1.0935
|
|
IC HA3 CA CB SG 1.0927 110.14 180.00 109.51 1.8169
|
|
IC SG CA *CB HB1 1.8169 109.51 -120.58 110.07 1.0944
|
|
IC HB1 CA *CB HB2 1.0944 110.07 -118.90 110.10 1.0953
|
|
IC CA CB SG C1 1.5246 109.51 180.00 97.43 1.8076
|
|
IC CB SG C1 C2 1.8169 97.43 180.00 110.97 1.5187
|
|
IC C2 SG *C1 H11 1.5187 110.97 120.72 110.88 1.0981
|
|
IC H11 SG *C1 H12 1.0981 110.88 118.59 110.93 1.0980
|
|
IC SG C1 C2 O1 1.8076 110.97 0.00 121.98 1.2257
|
|
IC O1 C1 *C2 C3 1.2257 121.98 180.00 115.82 1.5132
|
|
IC C1 C2 C3 H31 1.5187 115.82 59.31 110.37 1.0953
|
|
IC H31 C2 *C3 H32 1.0953 110.37 -118.62 110.37 1.0953
|
|
IC H31 C2 *C3 H33 1.0953 110.37 120.69 109.18 1.0895
|
|
|
|
RESI SM058 0.000 ! 2-(ethylsulfanyl)-N-methylacetamide
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HAL1 HNL H171
|
|
ATOM HA2 HGA3 0.090 ! | | | | |
|
|
ATOM CA CG331 -0.270 ! HA3-CA--CB-SG--CAL--CL--NL--C17--H172
|
|
ATOM HA HGA3 0.090 ! | | | || |
|
|
ATOM CB CG321 -0.055 ! HA HB2 HAL2 OL H173
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.266
|
|
ATOM CAL CG321 0.038
|
|
ATOM HAL1 HGA2 0.090
|
|
ATOM HAL2 HGA2 0.090
|
|
ATOM CL CG2O1 0.360
|
|
ATOM OL OG2D1 -0.500
|
|
ATOM NL NG2S1 -0.381
|
|
ATOM HNL HGP1 0.282
|
|
ATOM C17 CG331 -0.108
|
|
ATOM H171 HGA3 0.090
|
|
ATOM H172 HGA3 0.090
|
|
ATOM H173 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CAL
|
|
BOND CAL HAL1 CAL HAL2 CAL CL
|
|
BOND CL OL CL NL
|
|
BOND NL HNL NL C17
|
|
BOND C17 H171 C17 H172 C17 H173
|
|
IMPR CL CAL NL OL
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5239 109.91 -121.47 108.16 1.0934
|
|
IC HA2 HA3 *CA HA 1.0934 108.16 -117.06 108.22 1.0930
|
|
IC HA3 CA CB SG 1.0931 109.91 179.68 110.01 1.8167
|
|
IC SG CA *CB HB1 1.8167 110.01 120.38 110.52 1.0946
|
|
IC HB1 CA *CB HB2 1.0946 110.52 119.69 110.47 1.0946
|
|
IC CA CB SG CAL 1.5239 110.01 -179.82 98.72 1.8117
|
|
IC CB SG CAL CL 1.8167 98.72 -66.63 117.35 1.5289
|
|
IC CL SG *CAL HAL1 1.5289 117.35 122.67 110.49 1.0934
|
|
IC HAL1 SG *CAL HAL2 1.0934 110.49 116.21 106.53 1.0954
|
|
IC SG CAL CL NL 1.8117 117.35 -27.91 116.08 1.3583
|
|
IC NL CAL *CL OL 1.3583 116.08 -177.90 119.87 1.2334
|
|
IC CAL CL NL C17 1.5289 116.08 -175.49 121.74 1.4502
|
|
IC C17 CL *NL HNL 1.4502 121.74 175.80 117.85 1.0134
|
|
IC CL NL C17 H171 1.3583 121.74 -17.54 107.46 1.0897
|
|
IC H171 NL *C17 H172 1.0897 107.46 -119.44 110.17 1.0927
|
|
IC H171 NL *C17 H173 1.0897 107.46 119.27 111.58 1.0943
|
|
|
|
RESI SM059 0.000 ! 9-methyl-9H-xanthene-3,6-bis(olate)
|
|
GROUP
|
|
ATOM H141 HGA3 0.090 ! HO3
|
|
ATOM H142 HGA3 0.090 ! /
|
|
ATOM H143 HGA3 0.090 ! H7 O3
|
|
ATOM C14 CG331 -0.270 ! \ __ /
|
|
ATOM C10 CG311 0.062 ! H8 C7--C6
|
|
ATOM H10 HGA1 0.090 ! \ / \
|
|
ATOM C9 CG2R61 -0.027 ! C8 C5-H5
|
|
ATOM C8 CG2R61 -0.151 ! \\ //
|
|
ATOM H8 HGR61 0.115 ! H141 H10 C9--C4
|
|
ATOM C7 CG2R61 -0.115 ! \ \ / \
|
|
ATOM H7 HGR61 0.115 ! H142-C14--C10 O2
|
|
ATOM C6 CG2R61 0.110 ! / \ __ /
|
|
ATOM O3 OG311 -0.530 ! H143 H12 C11--C3
|
|
ATOM HO3 HGP1 0.420 ! \ / \
|
|
ATOM C5 CG2R61 -0.115 ! C12 C2-HC2
|
|
ATOM H5 HGR61 0.115 ! \\ //
|
|
ATOM C4 CG2R61 0.109 ! C13--C1
|
|
ATOM O2 OG3R60 -0.244 ! / \
|
|
ATOM C3 CG2R61 0.109 ! H13 O1
|
|
ATOM C11 CG2R61 -0.027 ! \
|
|
ATOM C12 CG2R61 -0.151 ! HO1
|
|
ATOM H12 HGR61 0.115
|
|
ATOM C13 CG2R61 -0.115
|
|
ATOM H13 HGR61 0.115
|
|
ATOM C1 CG2R61 0.110
|
|
ATOM O1 OG311 -0.530
|
|
ATOM HO1 HGP1 0.420
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM HC2 HGR61 0.115
|
|
|
|
BOND H141 C14
|
|
BOND H142 C14
|
|
BOND H143 C14
|
|
BOND C14 C10
|
|
BOND C10 H10 C10 C9 C10 C11
|
|
BOND C9 C8 C9 C4
|
|
BOND C8 H8 C8 C7
|
|
BOND C7 H7 C7 C6
|
|
BOND C6 O3 C6 C5
|
|
BOND O3 HO3
|
|
BOND C5 H5 C5 C4
|
|
BOND C4 O2
|
|
BOND O2 C3
|
|
BOND C3 C11 C3 C2
|
|
BOND C11 C12
|
|
BOND C12 H12 C12 C13
|
|
BOND C13 H13 C13 C1
|
|
BOND C1 O1 C1 C2
|
|
BOND O1 HO1
|
|
BOND C2 HC2
|
|
|
|
|
|
|
|
IC C10 H141 *C14 H142 1.5376 109.80 120.88 108.52 1.0948
|
|
IC H142 H141 *C14 H143 1.0948 108.52 118.28 108.56 1.0947
|
|
IC H141 C14 C10 C11 1.0940 109.80 60.07 110.50 1.5054
|
|
IC C11 C14 *C10 C9 1.5054 110.50 -120.15 110.54 1.5055
|
|
IC C9 C14 *C10 H10 1.5055 110.54 -119.92 108.80 1.0989
|
|
IC C14 C10 C9 C4 1.5376 110.54 86.26 118.40 1.3997
|
|
IC C4 C10 *C9 C8 1.3997 118.40 -175.15 123.59 1.3988
|
|
IC C10 C9 C8 C7 1.5055 123.59 174.85 121.32 1.3936
|
|
IC C7 C9 *C8 H8 1.3936 121.32 179.55 118.93 1.0897
|
|
IC C9 C8 C7 C6 1.3988 121.32 -0.97 119.34 1.3981
|
|
IC C6 C8 *C7 H7 1.3981 119.34 -179.67 121.47 1.0865
|
|
IC C8 C7 C6 O3 1.3936 119.34 177.43 119.83 1.3946
|
|
IC O3 C7 *C6 C5 1.3946 119.83 -175.06 120.73 1.3939
|
|
IC C7 C6 O3 HO3 1.3981 119.83 91.27 108.17 0.9715
|
|
IC C4 C6 *C5 H5 1.3941 118.65 179.60 120.90 1.0865
|
|
IC C5 C9 *C4 O2 1.3941 122.07 -179.03 121.37 1.3870
|
|
IC C9 C4 O2 C3 1.3997 121.37 26.66 115.65 1.3870
|
|
IC C3 C10 *C11 C12 1.3993 118.43 175.28 123.57 1.3991
|
|
IC C10 C11 C12 C13 1.5054 123.57 -174.85 121.29 1.3936
|
|
IC C13 C11 *C12 H12 1.3936 121.29 -179.69 118.93 1.0894
|
|
IC C11 C12 C13 C1 1.3991 121.29 0.84 119.37 1.3978
|
|
IC C1 C12 *C13 H13 1.3978 119.37 179.82 121.44 1.0869
|
|
IC C12 C13 C1 O1 1.3936 119.37 -177.33 119.84 1.3939
|
|
IC O1 C13 *C1 C2 1.3939 119.84 175.09 120.73 1.3942
|
|
IC C13 C1 O1 HO1 1.3978 119.84 -91.25 108.14 0.9728
|
|
IC C3 C1 *C2 HC2 1.3940 118.63 -179.47 120.84 1.0861
|
|
|
|
RESI SM060 0.000 ! 1-(ethylsulfanyl)ethan-1-one
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 OE2 HG1
|
|
ATOM HA2 HGA3 0.090 ! | | || |
|
|
ATOM CA CG331 -0.270 ! HA--CA--CB--SG--CD1--CG1--HG12
|
|
ATOM HA HGA3 0.090 ! | | |
|
|
ATOM CB CG321 -0.075 ! HA3 HB2 HG13
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.126
|
|
ATOM CD1 CG2O2 0.480
|
|
ATOM OE2 OG2D1 -0.453
|
|
ATOM CG1 CG331 -0.276
|
|
ATOM HG13 HGA3 0.090
|
|
ATOM HG12 HGA3 0.090
|
|
ATOM HG1 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD1
|
|
BOND CD1 OE2 CD1 CG1
|
|
BOND CG1 HG13 CG1 HG12 CG1 HG1
|
|
IMPR CD1 CG1 OE2 SG
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5226 109.89 -120.47 108.29 1.0909
|
|
IC HA2 HA3 *CA HA 1.0909 108.29 -117.92 108.41 1.0921
|
|
IC HA3 CA CB SG 1.0947 109.89 178.85 113.11 1.8163
|
|
IC SG CA *CB HB1 1.8163 113.11 120.18 110.88 1.0924
|
|
IC HB1 CA *CB HB2 1.0924 110.88 121.06 111.54 1.0934
|
|
IC CA CB SG CD1 1.5226 113.11 79.96 98.87 1.7826
|
|
IC CB SG CD1 OE2 1.8163 98.87 2.44 122.93 1.2235
|
|
IC OE2 SG *CD1 CG1 1.2235 122.93 -178.40 113.99 1.5113
|
|
IC SG CD1 CG1 HG13 1.7826 113.99 92.74 108.65 1.0948
|
|
IC HG13 CD1 *CG1 HG12 1.0948 108.65 -120.01 112.08 1.0913
|
|
IC HG13 CD1 *CG1 HG1 1.0948 108.65 117.85 108.52 1.0911
|
|
|
|
RESI SM061 0.000 ! (2S)-2-azaniumylpropanoate
|
|
GROUP
|
|
ATOM HB HGA3 0.090 ! NH11 NH12
|
|
ATOM CB1 CG331 -0.224 ! \ /(+)
|
|
ATOM HB12 HGA3 0.090 ! HB11 N1-NH13
|
|
ATOM HB13 HGA3 0.090 ! | |
|
|
ATOM CA1 CG314 0.278 ! HB--CB1--CA1--C1=O1
|
|
ATOM HA1 HGA1 0.090 ! | | \
|
|
ATOM N1 NG3P3 -0.162 ! HB12 HA1 O2(-)
|
|
ATOM HN11 HGP2 0.259
|
|
ATOM HN12 HGP2 0.259
|
|
ATOM HN13 HGP2 0.259
|
|
ATOM C1 CG2O3 0.095
|
|
ATOM O1 OG2D2 -0.562
|
|
ATOM O2 OG2D2 -0.562
|
|
|
|
BOND HB CB1
|
|
BOND CB1 HB12 CB1 HB13 CB1 CA1
|
|
BOND CA1 HA1 CA1 N1 CA1 C1
|
|
BOND N1 HN11 N1 HN12 N1 HN13
|
|
BOND C1 O1 C1 O2
|
|
IMPR C1 O2 O1 CA1
|
|
|
|
|
|
|
|
IC CA1 HB *CB1 HB12 1.5152 111.73 119.47 108.92 1.0904
|
|
IC HB12 HB *CB1 HB13 1.0904 108.92 117.82 109.05 1.0937
|
|
IC HB CB1 CA1 C1 1.0934 111.73 178.77 113.68 1.5602
|
|
IC C1 CB1 *CA1 N1 1.5602 113.68 119.37 111.83 1.5041
|
|
IC N1 CB1 *CA1 HA1 1.5041 111.83 118.70 110.64 1.0930
|
|
IC CB1 CA1 N1 HN11 1.5152 111.83 -136.29 101.69 1.0538
|
|
IC HN11 CA1 *N1 HN12 1.0538 101.69 116.03 112.62 1.0245
|
|
IC HN11 CA1 *N1 HN13 1.0538 101.69 -120.23 114.19 1.0239
|
|
IC CB1 CA1 C1 O1 1.5152 113.68 -48.79 115.64 1.2513
|
|
IC O1 CA1 *C1 O2 1.2513 115.64 -178.90 114.63 1.2723
|
|
|
|
RESI SM062 -1.000 ! [(ethylsulfanyl)methyl]phosphonic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HD1 O1P
|
|
ATOM HA2 HGA3 0.090 ! | | | ||
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--CD--P--O2P(-)
|
|
ATOM HA HGA3 0.090 ! | | | |
|
|
GROUP ! HA3 HB2 HD2 O3P
|
|
ATOM CB CG321 -0.258 ! |
|
|
ATOM HB1 HGA2 0.090 ! HO3P
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.022
|
|
ATOM CD CG321 -0.506
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM P PG1 1.425
|
|
ATOM O1P OG311 -0.741
|
|
ATOM O2P OG2P1 -0.809
|
|
ATOM O3P OG2P1 -0.809
|
|
ATOM HO3P HGP1 0.360
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD HD1 CD HD2 CD P
|
|
BOND P O1P P O2P P O3P
|
|
BOND O1P HO3P
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5263 110.66 -121.57 108.28 1.0949
|
|
IC HA2 HA3 *CA HA 1.0949 108.28 -116.82 108.26 1.0939
|
|
IC HA3 CA CB SG 1.0965 110.66 179.53 110.41 1.8165
|
|
IC SG CA *CB HB1 1.8165 110.41 -120.94 109.85 1.0973
|
|
IC HB1 CA *CB HB2 1.0973 109.85 -118.21 109.83 1.0971
|
|
IC CA CB SG CD 1.5263 110.41 177.63 98.15 1.8115
|
|
IC CB SG CD P 1.8165 98.15 170.02 114.27 1.8542
|
|
IC P SG *CD HD1 1.8542 114.27 119.98 109.81 1.0963
|
|
IC HD1 SG *CD HD2 1.0963 109.81 119.27 109.61 1.0957
|
|
IC SG CD P O1P 1.8115 114.27 -70.32 100.40 1.6892
|
|
IC O1P CD *P O2P 1.6892 100.40 114.15 108.57 1.5109
|
|
IC O1P CD *P O3P 1.6892 100.40 -109.63 105.82 1.5248
|
|
IC CD P O1P HO3P 1.8542 100.40 -107.71 104.62 0.9755
|
|
|
|
RESI SM063 -2.000 ! [(ethylsulfanyl)methyl]phosphonic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HD1 O1P
|
|
ATOM HA2 HGA3 0.090 ! | | | ||
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--CD--P--O2P(-)
|
|
ATOM HA HGA3 0.090 ! | | | |
|
|
ATOM CB CG321 -0.255 ! HA3 HB2 HD2 O3P(-)
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.171
|
|
ATOM CD CG321 -0.429
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM P PG2 1.885
|
|
ATOM O1P OG2P1 -1.130
|
|
ATOM O2P OG2P1 -1.130
|
|
ATOM O3P OG2P1 -1.130
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD HD1 CD HD2 CD P
|
|
BOND P O1P P O2P P O3P
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5280 111.36 -121.67 108.28 1.0960
|
|
IC HA2 HA3 *CA HA 1.0960 108.28 -116.61 108.32 1.0951
|
|
IC HA3 CA CB SG 1.1004 111.36 -179.90 111.17 1.8196
|
|
IC SG CA *CB HB1 1.8196 111.17 -121.36 109.60 1.0987
|
|
IC HB1 CA *CB HB2 1.0987 109.60 -117.29 109.56 1.0988
|
|
IC CA CB SG CD 1.5280 111.17 -179.67 99.84 1.8156
|
|
IC CB SG CD P 1.8196 99.84 -179.64 116.45 1.9202
|
|
IC P SG *CD HD1 1.9202 116.45 120.21 108.50 1.0971
|
|
IC HD1 SG *CD HD2 1.0971 108.50 119.48 108.55 1.0970
|
|
IC SG CD P O1P 1.8156 116.45 -60.67 103.90 1.5544
|
|
IC O1P CD *P O2P 1.5544 103.90 121.70 103.95 1.5530
|
|
IC O1P CD *P O3P 1.5544 103.90 -119.13 98.72 1.5598
|
|
|
|
RESI SM064 0.000 ! N-ethylbenzamide
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! H6 H5
|
|
ATOM HA2 HGA3 0.090 ! \ __ /
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 HG C6--C5
|
|
ATOM HA HGA3 0.090 ! | | | / \
|
|
GROUP ! HA-CA--CB--NG--CD2--C1 C4-H4
|
|
ATOM CB CG321 -0.004 ! | | || \\ //
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 OD2 C2--C3
|
|
ATOM HB2 HGA2 0.090 ! / \
|
|
ATOM NG NG2S1 -0.409 ! H2 H3
|
|
ATOM HG HGP1 0.288
|
|
ATOM CD2 CG2O1 0.330
|
|
ATOM OD2 OG2D1 -0.460
|
|
ATOM C1 CG2R61 -0.143
|
|
ATOM C2 CG2R61 -0.006
|
|
ATOM H2 HGR61 0.115
|
|
ATOM C6 CG2R61 -0.006
|
|
ATOM H6 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM H3 HGR61 0.115
|
|
ATOM C5 CG2R61 -0.115
|
|
ATOM H5 HGR61 0.115
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM H4 HGR61 0.115
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB NG
|
|
BOND NG HG NG CD2
|
|
BOND CD2 OD2 CD2 C1
|
|
BOND C1 C2 C1 C6
|
|
BOND C2 H2 C2 C3
|
|
BOND C6 H6 C6 C5
|
|
BOND C3 H3 C3 C4
|
|
BOND C5 H5 C5 C4
|
|
BOND C4 H4
|
|
IMPR CD2 C1 NG OD2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5255 110.85 -121.44 108.23 1.0943
|
|
IC HA2 HA3 *CA HA 1.0943 108.23 -117.92 108.96 1.0911
|
|
IC HA3 CA CB NG 1.0939 110.85 59.81 112.84 1.4568
|
|
IC NG CA *CB HB1 1.4568 112.84 -121.02 111.19 1.0943
|
|
IC HB1 CA *CB HB2 1.0943 111.19 -119.77 110.19 1.0920
|
|
IC CA CB NG CD2 1.5255 112.84 77.76 120.10 1.3692
|
|
IC CD2 CB *NG HG 1.3692 120.10 -155.59 118.02 1.0130
|
|
IC CB NG CD2 C1 1.4568 120.10 -174.65 115.37 1.4978
|
|
IC C1 NG *CD2 OD2 1.4978 115.37 -179.49 122.54 1.2362
|
|
IC NG CD2 C1 C6 1.3692 115.37 -29.27 122.55 1.4015
|
|
IC C6 CD2 *C1 C2 1.4015 122.55 -178.78 117.59 1.4001
|
|
IC CD2 C1 C2 C3 1.4978 117.59 -179.94 120.01 1.3935
|
|
IC C3 C1 *C2 H2 1.3935 120.01 -179.45 118.56 1.0868
|
|
IC CD2 C1 C6 C5 1.4978 122.55 -179.68 119.87 1.3968
|
|
IC C5 C1 *C6 H6 1.3968 119.87 177.27 120.27 1.0875
|
|
IC C1 C2 C3 C4 1.4001 120.01 -0.51 120.21 1.3975
|
|
IC C4 C2 *C3 H3 1.3975 120.21 -179.99 119.78 1.0870
|
|
IC C4 C6 *C5 H5 1.3964 120.19 179.39 119.73 1.0868
|
|
IC C5 C3 *C4 H4 1.3964 119.87 -179.21 120.10 1.0872
|
|
|
|
RESI SM065 1.000 ! 2,4-dimethyl-2,3-dihydro-1H-imidazole
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1
|
|
ATOM CB CG331 -0.074 ! \ __
|
|
ATOM HB1 HGA3 0.090 ! HB1 (+)ND1--CE1 HAT1
|
|
ATOM HB2 HGA3 0.090 ! | / | \ /
|
|
ATOM CG CG2R51 0.074 ! HB3--CB--CG | CAT--HAT3
|
|
ATOM ND1 NG2R52 -0.519 ! | \\ | \
|
|
ATOM HD1 HGP2 0.413 ! HB2 CD2--NE2 HAT2
|
|
ATOM CD2 CG2R51 0.058 ! / \
|
|
ATOM HD2 HGR52 0.181 ! HD2 HE2
|
|
ATOM NE2 NG2R52 -0.519
|
|
ATOM HE2 HGP2 0.413
|
|
ATOM CE1 CG2R53 0.508
|
|
ATOM CAT CG331 -0.075
|
|
ATOM HAT1 HGA3 0.090
|
|
ATOM HAT2 HGA3 0.090
|
|
ATOM HAT3 HGA3 0.090
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG ND1 CG CD2
|
|
BOND ND1 HD1 ND1 CE1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND NE2 HE2 NE2 CE1
|
|
BOND CE1 CAT
|
|
BOND CAT HAT1 CAT HAT2 CAT HAT3
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4885 111.16 -122.68 108.70 1.0939
|
|
IC HB1 HB3 *CB HB2 1.0939 108.70 -117.12 108.11 1.0910
|
|
IC HB3 CB CG ND1 1.0934 111.16 -60.28 123.07 1.3852
|
|
IC ND1 CB *CG CD2 1.3852 123.07 -179.49 131.88 1.3731
|
|
IC CB CG ND1 CE1 1.4885 123.07 -179.42 111.81 1.3453
|
|
IC CE1 CG *ND1 HD1 1.3453 111.81 179.85 124.60 1.0181
|
|
IC CB CG CD2 NE2 1.4885 131.88 179.50 106.99 1.3783
|
|
IC NE2 CG *CD2 HD2 1.3783 106.99 -179.36 130.64 1.0802
|
|
IC CE1 CD2 *NE2 HE2 1.3435 110.97 -179.92 125.17 1.0178
|
|
IC NE2 ND1 *CE1 CAT 1.3435 105.18 -177.05 127.36 1.4859
|
|
IC ND1 CE1 CAT HAT1 1.3453 127.36 -36.51 110.32 1.0931
|
|
IC HAT1 CE1 *CAT HAT2 1.0931 110.32 -119.17 110.20 1.0921
|
|
IC HAT1 CE1 *CAT HAT3 1.0931 110.32 120.46 110.95 1.0937
|
|
|
|
RESI SM066 1.000 ! 2-ethyl-1H-imidazole
|
|
GROUP
|
|
ATOM CG CG2R51 0.140 ! HD1
|
|
ATOM HG HGR52 0.130 ! \ __
|
|
ATOM ND1 NG2R52 -0.519 ! (+)ND1--CE1 HAT1 HAU1
|
|
ATOM HD1 HGP2 0.413 ! / |\ / /
|
|
ATOM CD2 CG2R51 0.058 ! HG--CG | CAT--CAU--HAU2
|
|
ATOM HD2 HGR52 0.181 ! \\ | \ \
|
|
ATOM NE2 NG2R52 -0.519 ! CD2--NE2 HAT2 HAU3
|
|
ATOM HE2 HGP2 0.413 ! / \
|
|
ATOM CE1 CG2R53 0.508 ! HD2 HE2
|
|
ATOM CAT CG321 0.015
|
|
ATOM HAT1 HGA2 0.090
|
|
ATOM HAT2 HGA2 0.090
|
|
ATOM CAU CG331 -0.270
|
|
ATOM HAU1 HGA3 0.090
|
|
ATOM HAU2 HGA3 0.090
|
|
ATOM HAU3 HGA3 0.090
|
|
|
|
BOND CG HG CG ND1 CG CD2
|
|
BOND ND1 HD1 ND1 CE1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND NE2 HE2 NE2 CE1
|
|
BOND CE1 CAT
|
|
BOND CAT HAT1 CAT HAT2 CAT CAU
|
|
BOND CAU HAU1 CAU HAU2 CAU HAU3
|
|
|
|
IC ND1 CE1 NE2 CD2 1.3316 105.29 0.47 110.84 1.3723
|
|
IC CE1 NE2 CD2 CG 1.3323 110.84 -0.30 106.47 1.3417
|
|
IC NE2 ND1 *CE1 CAT 1.3460 105.15 -175.86 127.32 1.4878
|
|
IC CD2 ND1 *CG HG 1.3690 106.23 -179.55 122.71 1.0799
|
|
IC HG CG ND1 CE1 1.0799 122.71 -179.28 111.19 1.3462
|
|
IC CE1 CG *ND1 HD1 1.3462 111.19 179.27 125.00 1.0177
|
|
IC HG CG CD2 NE2 1.0799 131.06 179.48 106.18 1.3775
|
|
IC NE2 CG *CD2 HD2 1.3775 106.18 -179.48 131.12 1.0793
|
|
IC CE1 CD2 *NE2 HE2 1.3460 111.25 -179.38 125.05 1.0182
|
|
IC ND1 CE1 CAT CAU 1.3462 127.32 86.82 112.43 1.5364
|
|
IC CAU CE1 *CAT HAT1 1.5364 112.43 -122.53 108.27 1.0953
|
|
IC HAT1 CE1 *CAT HAT2 1.0953 108.27 -114.90 108.21 1.0947
|
|
IC CE1 CAT CAU HAU1 1.4878 112.43 179.96 109.47 1.0915
|
|
IC HAU1 CAT *CAU HAU2 1.0915 109.47 -119.49 111.14 1.0927
|
|
IC HAU1 CAT *CAU HAU3 1.0915 109.47 119.55 111.21 1.0926
|
|
|
|
RESI SM067 0.000 ! 4-ethyl-2-methyl-1H-imidazole
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HAT1
|
|
ATOM HA2 HGA3 0.090 ! __ /
|
|
ATOM CA CG331 -0.270 ! HA3 HB1 ND1--CE1-CAT--HAT3
|
|
ATOM HA HGA3 0.090 ! | | / | \
|
|
ATOM CB CG321 -0.180 ! HA-CA--CB--CG | HAT2
|
|
ATOM HB1 HGA2 0.090 ! | | \\ |
|
|
ATOM HB2 HGA2 0.090 ! HA2 HB2 CD2--NE2
|
|
ATOM CG CG2R51 0.198 ! / \
|
|
ATOM ND1 NG2R50 -0.715 ! HD2 HE2
|
|
ATOM CD2 CG2R51 -0.067
|
|
ATOM HD2 HGR52 0.109
|
|
ATOM NE2 NG2R51 -0.402
|
|
ATOM HE2 HGP1 0.310
|
|
ATOM CE1 CG2R53 0.567
|
|
ATOM CAT CG331 -0.270
|
|
ATOM HAT1 HGA3 0.090
|
|
ATOM HAT2 HGA3 0.090
|
|
ATOM HAT3 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG ND1 CG CD2
|
|
BOND ND1 CE1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND NE2 HE2 NE2 CE1
|
|
BOND CE1 CAT
|
|
BOND CAT HAT1 CAT HAT2 CAT HAT3
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5300 109.85 -121.93 108.66 1.0944
|
|
IC HA2 HA3 *CA HA 1.0944 108.66 -117.42 108.11 1.0934
|
|
IC HA3 CA CB CG 1.0922 109.85 57.70 111.93 1.4940
|
|
IC CG CA *CB HB1 1.4940 111.93 -121.04 109.39 1.0964
|
|
IC HB1 CA *CB HB2 1.0964 109.39 -117.20 110.35 1.0965
|
|
IC CA CB CG ND1 1.5300 111.93 -61.78 120.88 1.3815
|
|
IC ND1 CB *CG CD2 1.3815 120.88 178.42 129.08 1.3793
|
|
IC CB CG CD2 NE2 1.4940 129.08 -178.65 105.38 1.3767
|
|
IC NE2 CG *CD2 HD2 1.3767 105.38 -179.97 132.39 1.0809
|
|
IC CG CD2 NE2 CE1 1.3793 105.38 0.02 107.94 1.3698
|
|
IC CE1 CD2 *NE2 HE2 1.3698 107.94 -179.79 125.93 1.0124
|
|
IC ND1 NE2 *CE1 CAT 1.3275 110.60 -179.72 123.32 1.4916
|
|
IC NE2 CE1 CAT HAT1 1.3698 123.32 -179.10 107.88 1.0915
|
|
IC HAT1 CE1 *CAT HAT2 1.0915 107.88 -119.29 111.96 1.0947
|
|
IC HAT1 CE1 *CAT HAT3 1.0915 107.88 119.20 111.90 1.0951
|
|
|
|
RESI SM068 1.000 ! (2R)-2-(trimethylamino)propanamide
|
|
GROUP
|
|
ATOM HAU3 HGA3 0.090 ! HAA1 HAA2
|
|
ATOM CAU CG331 -0.270 ! \ /
|
|
ATOM HAU1 HGA3 0.090 ! HAU1 HBW CAA-HAA3 HAB1
|
|
ATOM HAU2 HGA3 0.090 ! | | |(+) /
|
|
ATOM CBW CG314 0.246 ! HAU3--CAU--CBW--NCB-------CAB-HAB2
|
|
ATOM HBW HGP5 0.090 ! | | \ \
|
|
ATOM CBI CG2O1 0.581 ! HAU2 CBI CAC-HAC3 HAB3
|
|
ATOM OAG OG2D1 -0.462 ! // \ |\
|
|
ATOM NAD NG2S2 -0.570 ! OAG NAD | HAC2
|
|
ATOM HAD1 HGP1 0.313 ! / \ HAC1
|
|
ATOM HAD2 HGP1 0.313 ! HAD1 HAD2
|
|
ATOM NCB NG3P0 -0.543
|
|
ATOM CAA CG334 -0.406
|
|
ATOM HAA1 HGP5 0.250
|
|
ATOM HAA2 HGP5 0.250
|
|
ATOM HAA3 HGP5 0.250
|
|
ATOM CAB CG334 -0.406
|
|
ATOM HAB1 HGP5 0.250
|
|
ATOM HAB2 HGP5 0.250
|
|
ATOM HAB3 HGP5 0.250
|
|
ATOM CAC CG334 -0.406
|
|
ATOM HAC1 HGP5 0.250
|
|
ATOM HAC2 HGP5 0.250
|
|
ATOM HAC3 HGP5 0.250
|
|
|
|
BOND HAU3 CAU
|
|
BOND CAU HAU1 CAU HAU2 CAU CBW
|
|
BOND CBW HBW CBW CBI CBW NCB
|
|
BOND CBI OAG CBI NAD
|
|
BOND NAD HAD1 NAD HAD2
|
|
BOND NCB CAA NCB CAB NCB CAC
|
|
BOND CAA HAA1 CAA HAA2 CAA HAA3
|
|
BOND CAB HAB1 CAB HAB2 CAB HAB3
|
|
BOND CAC HAC1 CAC HAC2 CAC HAC3
|
|
IMPR CBI CBW NAD OAG
|
|
|
|
|
|
|
|
IC CBW HAU3 *CAU HAU1 1.5252 107.56 -119.65 107.49 1.0907
|
|
IC HAU1 HAU3 *CAU HAU2 1.0907 107.49 -118.26 107.21 1.0912
|
|
IC HAU3 CAU CBW NCB 1.0934 107.56 173.68 113.49 1.5326
|
|
IC NCB CAU *CBW CBI 1.5326 113.49 122.99 108.50 1.5352
|
|
IC CBI CAU *CBW HBW 1.5352 108.50 120.96 110.35 1.0964
|
|
IC CAU CBW CBI NAD 1.5252 108.50 99.02 114.52 1.3513
|
|
IC NAD CBW *CBI OAG 1.3513 114.52 -177.63 121.35 1.2318
|
|
IC CBW CBI NAD HAD1 1.5352 114.52 -0.68 123.76 1.0113
|
|
IC HAD1 CBI *NAD HAD2 1.0113 123.76 -171.38 117.83 1.0142
|
|
IC CAU CBW NCB CAA 1.5252 113.49 168.93 109.57 1.5061
|
|
IC CAA CBW *NCB CAB 1.5061 109.57 117.75 108.85 1.5038
|
|
IC CAA CBW *NCB CAC 1.5061 109.57 -121.57 112.90 1.5084
|
|
IC CBW NCB CAA HAA1 1.5326 109.57 170.23 108.15 1.0903
|
|
IC HAA1 NCB *CAA HAA2 1.0903 108.15 119.85 108.84 1.0880
|
|
IC HAA1 NCB *CAA HAA3 1.0903 108.15 -119.31 108.66 1.0911
|
|
IC CBW NCB CAB HAB1 1.5326 108.85 59.43 109.54 1.0880
|
|
IC HAB1 NCB *CAB HAB2 1.0880 109.54 -121.02 109.00 1.0896
|
|
IC HAB1 NCB *CAB HAB3 1.0880 109.54 119.44 108.15 1.0905
|
|
IC CBW NCB CAC HAC1 1.5326 112.90 174.31 107.31 1.0906
|
|
IC HAC1 NCB *CAC HAC2 1.0906 107.31 118.68 108.95 1.0879
|
|
IC HAC1 NCB *CAC HAC3 1.0906 107.31 -120.11 108.24 1.0873
|
|
|
|
RESI SM069 0.000 ! ethane-1,1-diol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB
|
|
ATOM HA2 HGA3 0.090 ! | |
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--OG1-HG1
|
|
ATOM HA HGA3 0.090 ! | |
|
|
ATOM CB CG311 0.360 ! HA3 OG2
|
|
ATOM HB HGA1 0.090 ! |
|
|
ATOM OG1 OG311 -0.636 ! HG2
|
|
ATOM HG1 HGP1 0.411
|
|
ATOM OG2 OG311 -0.636
|
|
ATOM HG2 HGP1 0.411
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB OG1 CB OG2
|
|
BOND OG1 HG1
|
|
BOND OG2 HG2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5115 110.61 121.35 109.54 1.0920
|
|
IC HA2 HA3 *CA HA 1.0920 109.54 119.02 108.26 1.0946
|
|
IC HA3 CA CB OG1 1.0921 110.61 177.55 112.78 1.4157
|
|
IC OG1 CA *CB OG2 1.4157 112.78 122.17 106.68 1.4148
|
|
IC OG1 CA *CB HB 1.4157 112.78 -116.38 111.36 1.0966
|
|
IC CA CB OG1 HG1 1.5115 112.78 58.53 106.01 0.9751
|
|
IC CA CB OG2 HG2 1.5115 106.68 -178.98 106.21 0.9739
|
|
|
|
RESI SM072 0.000 ! (4Z)-4-ethylidene-1,2-dimethyl-4,5-dihydro-1H-imidazol-5-one
|
|
GROUP
|
|
ATOM CA1 CG331 -0.070 ! HB2 HG21
|
|
ATOM HA HGA3 0.090 ! / /
|
|
ATOM HA2 HGA3 0.090 ! CB2----CG2--HG22
|
|
ATOM HA3 HGA3 0.090 ! // \
|
|
ATOM C1 CG2R53 0.233 ! HA2 N2--CA2 HG23
|
|
ATOM N2 NG2R50 -0.679 ! | // |
|
|
ATOM N3 NG2R51 -0.080 ! HA-CA1---C1 |
|
|
ATOM C2 CG2R53 0.407 ! | \ |
|
|
ATOM O2 OG2D1 -0.489 ! HA3 N3---C2=O2
|
|
ATOM CA2 CG251O 0.288 ! |
|
|
ATOM CB2 CG2DC1 -0.105 ! | HA31
|
|
ATOM HB2 HGA4 0.150 ! | /
|
|
ATOM CG2 CG331 -0.270 ! CA3--HA32
|
|
ATOM HG21 HGA3 0.090 ! |
|
|
ATOM HG22 HGA3 0.090 ! HA33
|
|
ATOM HG23 HGA3 0.090
|
|
ATOM CA3 CG331 -0.195
|
|
ATOM HA31 HGA3 0.090
|
|
ATOM HA32 HGA3 0.090
|
|
ATOM HA33 HGA3 0.090
|
|
|
|
BOND CA1 HA CA1 HA2 CA1 HA3 CA1 C1
|
|
BOND C1 N2 C1 N3
|
|
BOND N2 CA2
|
|
BOND N3 C2 N3 CA3
|
|
BOND C2 O2 C2 CA2
|
|
BOND CA2 CB2
|
|
BOND CB2 HB2 CB2 CG2
|
|
BOND CG2 HG21 CG2 HG22 CG2 HG23
|
|
BOND CA3 HA31 CA3 HA32 CA3 HA33
|
|
IMPR C2 CA2 N3 O2
|
|
|
|
|
|
|
|
IC HA C1 *CA1 HA2 1.0959 111.09 -120.05 108.38 1.0899
|
|
IC HA C1 *CA1 HA3 1.0959 111.09 119.89 111.09 1.0959
|
|
IC HA CA1 C1 N3 1.0959 111.09 -59.95 120.86 1.3945
|
|
IC N3 CA1 *C1 N2 1.3945 120.86 180.00 124.60 1.3062
|
|
IC CA1 C1 N3 C2 1.4884 120.86 180.00 108.12 1.3987
|
|
IC C2 C1 *N3 CA3 1.3987 108.12 180.00 128.49 1.4473
|
|
IC C1 N3 C2 CA2 1.3945 108.12 0.00 102.33 1.4888
|
|
IC CA2 N3 *C2 O2 1.4888 102.33 180.00 126.27 1.2281
|
|
IC N2 C2 *CA2 CB2 1.4096 110.10 180.00 123.97 1.3477
|
|
IC C2 CA2 CB2 CG2 1.4888 123.97 180.00 124.32 1.4911
|
|
IC CG2 CA2 *CB2 HB2 1.4911 124.32 180.00 116.54 1.0897
|
|
IC CA2 CB2 CG2 HG21 1.3477 124.32 120.99 110.50 1.0959
|
|
IC HG21 CB2 *CG2 HG22 1.0959 110.50 -120.99 110.55 1.0908
|
|
IC HG21 CB2 *CG2 HG23 1.0959 110.50 118.06 110.54 1.0958
|
|
IC C1 N3 CA3 HA31 1.3945 128.49 180.00 106.30 1.0918
|
|
IC HA31 N3 *CA3 HA32 1.0918 106.30 118.93 111.20 1.0931
|
|
IC HA31 N3 *CA3 HA33 1.0918 106.30 -118.85 111.21 1.0937
|
|
|
|
RESI SM073 0.000 ! (ethylsulfanyl)ethane
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HG1 HE1 HZ1
|
|
ATOM CB CG331 -0.270 ! | | | |
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB--CG--SD--CE--CZ--HZ2
|
|
ATOM HB2 HGA3 0.090 ! | | | |
|
|
GROUP ! HB2 HG2 HE2 HZ2
|
|
ATOM CG CG321 -0.114
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM SD SG311 -0.131
|
|
ATOM CE CG321 -0.115
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM HE1 HGA2 0.090
|
|
GROUP
|
|
ATOM CZ CG331 -0.270
|
|
ATOM HZ1 HGA3 0.090
|
|
ATOM HZ2 HGA3 0.090
|
|
ATOM HZ3 HGA3 0.090
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG SD
|
|
BOND SD CE
|
|
BOND CE HE2 CE HE1 CE CZ
|
|
BOND CZ HZ1 CZ HZ2 CZ HZ3
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5248 110.12 121.42 108.22 1.0918
|
|
IC HB1 HB3 *CB HB2 1.0918 108.22 117.13 108.25 1.0924
|
|
IC HB3 CB CG SD 1.0946 110.12 180.00 110.05 1.8145
|
|
IC SD CB *CG HG1 1.8145 110.05 -120.53 110.15 1.0945
|
|
IC HG1 CB *CG HG2 1.0945 110.15 -118.91 110.21 1.0951
|
|
IC CB CG SD CE 1.5248 110.05 180.00 99.14 1.8153
|
|
IC CG SD CE CZ 1.8145 99.14 180.00 110.05 1.5239
|
|
IC CZ SD *CE HE2 1.5239 110.05 -121.10 109.15 1.0954
|
|
IC HE2 SD *CE HE1 1.0954 109.15 -117.79 109.15 1.0954
|
|
IC SD CE CZ HZ1 1.8153 110.05 180.00 110.07 1.0939
|
|
IC HZ1 CE *CZ HZ2 1.0939 110.07 -119.75 110.93 1.0926
|
|
IC HZ1 CE *CZ HZ3 1.0939 110.07 119.82 110.96 1.0924
|
|
|
|
RESI SM074 0.000 ! 1,2-difluoro-4-methylbenzene
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1 FE1
|
|
ATOM CB CG331 -0.270 ! | |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CD1--CE1
|
|
ATOM HB2 HGA3 0.090 ! | // \\
|
|
GROUP ! HB3--CB--CG CZ--FZ
|
|
ATOM CG CG2R61 0.134 ! | \ __ /
|
|
ATOM CD1 CG2R61 -0.175 ! HB2 CD2--CE2
|
|
ATOM HD1 HGR62 0.150 ! | |
|
|
ATOM CD2 CG2R61 -0.077 ! HD2 HE2
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R66 0.085
|
|
ATOM FE1 FGR1 -0.138
|
|
ATOM CE2 CG2R61 -0.198
|
|
ATOM HE2 HGR62 0.171
|
|
ATOM CZ CG2R66 0.069
|
|
ATOM FZ FGR1 -0.136
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 FE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ FZ
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5068 111.13 -121.83 107.64 1.0940
|
|
IC HB1 HB3 *CB HB2 1.0940 107.64 -116.38 107.81 1.0932
|
|
IC HB3 CB CG CD2 1.0955 111.13 96.77 121.12 1.4001
|
|
IC CD2 CB *CG CD1 1.4001 121.12 -177.93 120.18 1.4019
|
|
IC CB CG CD1 CE1 1.5068 120.18 178.39 120.08 1.3865
|
|
IC CE1 CG *CD1 HD1 1.3865 120.08 179.40 121.47 1.0863
|
|
IC CB CG CD2 CE2 1.5068 121.12 -178.33 121.20 1.3974
|
|
IC CE2 CG *CD2 HD2 1.3974 121.20 -179.45 119.65 1.0872
|
|
IC CG CD1 CE1 CZ 1.4019 120.08 -0.42 120.70 1.3933
|
|
IC CZ CD1 *CE1 FE1 1.3933 120.70 -179.91 120.48 1.3526
|
|
IC CZ CD2 *CE2 HE2 1.3868 119.25 -179.99 121.73 1.0859
|
|
IC CE2 CE1 *CZ FZ 1.3868 120.10 179.48 119.11 1.3524
|
|
|
|
RESI SM075 -1.000 ! 2-fluorobutanoic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HG OE1
|
|
ATOM HA2 HGA3 0.090 ! | | | //
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--CG--CD
|
|
ATOM HA HGA3 0.090 ! | | | \
|
|
GROUP ! HA3 HB2 FG OE2 (-)
|
|
ATOM CB CG321 -0.201
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM CG CG322 -0.018
|
|
ATOM HG HGA6 0.047
|
|
ATOM CD CG2O3 0.644
|
|
ATOM FG FGA1 -0.220
|
|
ATOM OE1 OG2D2 -0.716
|
|
ATOM OE2 OG2D2 -0.716
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG CG CD CG FG
|
|
BOND CD OE1 CD OE2
|
|
IMPR CD OE2 OE1 CG
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5276 110.61 121.94 107.86 1.0971
|
|
IC HA2 HA3 *CA HA 1.0971 107.86 116.79 108.02 1.0942
|
|
IC HA3 CA CB CG 1.0979 110.61 -60.60 113.41 1.5175
|
|
IC CG CA *CB HB1 1.5175 113.41 120.42 110.97 1.0954
|
|
IC HB1 CA *CB HB2 1.0954 110.97 119.08 110.25 1.0984
|
|
IC CA CB CG CD 1.5276 113.41 176.36 111.39 1.5492
|
|
IC CD CB *CG FG 1.5492 111.39 123.97 107.17 1.4324
|
|
IC CD CB *CG HG 1.5492 111.39 -121.75 111.05 1.0971
|
|
IC CB CG CD OE1 1.5175 111.39 104.06 118.19 1.2594
|
|
IC OE1 CG *CD OE2 1.2594 118.19 -177.76 111.24 1.2725
|
|
|
|
RESI SM077 0.000 ! N-ethyl-N-hydroxyformamide
|
|
GROUP
|
|
ATOM HG3 HGA3 0.090 ! HG1 HD1 HZ
|
|
ATOM CG CG331 -0.223 ! | | |
|
|
ATOM HG1 HGA3 0.090 ! HG3--CG--CD--NE--CZ=OH
|
|
ATOM HG2 HGA3 0.090 ! | | |
|
|
ATOM CD CG321 0.069 ! HG2 HD2 OZ
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM NE NG2S0 -0.230
|
|
ATOM CZ CG2O1 0.494
|
|
ATOM HZ HGR52 0.013
|
|
ATOM OH OG2D1 -0.477
|
|
ATOM OZ OG311 -0.307
|
|
ATOM HOZ HGP1 0.211
|
|
|
|
BOND HG3 CG
|
|
BOND CG HG1 CG HG2 CG CD
|
|
BOND CD HD1 CD HD2 CD NE
|
|
BOND NE CZ NE OZ
|
|
BOND CZ HZ CZ OH
|
|
BOND OZ HOZ
|
|
IMPR CZ NE OH HZ
|
|
|
|
|
|
|
|
IC CD HG3 *CG HG1 1.5238 110.11 -121.05 108.57 1.0929
|
|
IC HG1 HG3 *CG HG2 1.0929 108.57 -118.17 108.78 1.0900
|
|
IC HG3 CG CD NE 1.0936 110.11 178.27 112.96 1.4499
|
|
IC NE CG *CD HD1 1.4499 112.96 119.27 111.68 1.0946
|
|
IC HD1 CG *CD HD2 1.0946 111.68 120.26 111.13 1.0941
|
|
IC CG CD NE CZ 1.5238 112.96 86.89 126.21 1.3533
|
|
IC CZ CD *NE OZ 1.3533 126.21 -149.31 112.44 1.4103
|
|
IC CD NE CZ OH 1.4499 126.21 -157.89 122.02 1.2391
|
|
IC OH NE *CZ HZ 1.2391 122.02 -176.62 113.44 1.1001
|
|
IC CD NE OZ HOZ 1.4499 112.44 158.92 100.28 0.9903
|
|
|
|
RESI SM079 0.000 ! 1-ethyl-2-fluorobenzene
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! FD1 HE1
|
|
ATOM HA2 HGA3 0.090 ! | |
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 CD1--CE1
|
|
ATOM HA HGA3 0.090 ! | | // \\
|
|
GROUP ! HA-CA--CB--CG CZ--HZ
|
|
ATOM CB CG321 -0.180 ! | | \ __ /
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 CD2--CE2
|
|
ATOM HB2 HGA2 0.090 ! | |
|
|
ATOM CG CG2R61 0.129 ! HD2 HE2
|
|
ATOM CD1 CG2R66 -0.031
|
|
ATOM FD1 FGR1 -0.138
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.109
|
|
ATOM HE1 HGR62 0.149
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 -0.115
|
|
ATOM HZ HGR61 0.115
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 FD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ HZ
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5322 110.53 121.63 108.26 1.0949
|
|
IC HA2 HA3 *CA HA 1.0949 108.26 117.31 108.38 1.0918
|
|
IC HA3 CA CB CG 1.0935 110.53 -58.63 112.01 1.5046
|
|
IC CG CA *CB HB1 1.5046 112.01 -121.55 109.46 1.0960
|
|
IC HB1 CA *CB HB2 1.0960 109.46 -117.33 110.03 1.0959
|
|
IC CA CB CG CD1 1.5322 112.01 -73.87 120.50 1.3954
|
|
IC CD1 CB *CG CD2 1.3954 120.50 177.41 122.86 1.4000
|
|
IC CB CG CD1 CE1 1.5046 120.50 178.39 123.58 1.3884
|
|
IC CE1 CG *CD1 FD1 1.3884 123.58 179.41 118.04 1.3644
|
|
IC CB CG CD2 CE2 1.5046 122.86 -178.14 121.48 1.3979
|
|
IC CE2 CG *CD2 HD2 1.3979 121.48 -179.41 118.74 1.0891
|
|
IC CG CD1 CE1 CZ 1.3954 123.58 -0.71 118.43 1.3966
|
|
IC CZ CD1 *CE1 HE1 1.3966 118.43 -179.69 119.40 1.0857
|
|
IC CZ CD2 *CE2 HE2 1.3963 119.94 179.86 119.93 1.0860
|
|
IC CE2 CE1 *CZ HZ 1.3963 119.97 179.68 119.65 1.0863
|
|
|
|
RESI SM080 0.000 ! 6-fluoro-3-methyl-1H-indole
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HE3
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CE3
|
|
ATOM HB2 HGA3 0.090 ! | / \\
|
|
ATOM CG CG2R51 -0.003 ! HB3--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM CD1 CG2R51 -0.091 ! | || || |
|
|
ATOM HD1 HGR52 0.135 ! HB2 CD1 CE2 CH2-FAP
|
|
ATOM CD2 CG2RC0 0.145 ! / \ / \ //
|
|
ATOM NE1 NG2R51 -0.360 ! HD1 NE1 CZ2
|
|
ATOM HE1 HGP1 0.318 ! | |
|
|
ATOM CE2 CG2RC0 0.163 ! HE1 HZ2
|
|
ATOM CE3 CG2R61 -0.383
|
|
ATOM HE3 HGR61 0.225
|
|
ATOM CZ2 CG2R61 -0.187
|
|
ATOM HZ2 HGR62 0.146
|
|
ATOM CZ3 CG2R61 -0.290
|
|
ATOM HZ3 HGR62 0.218
|
|
ATOM CH2 CG2R66 0.146
|
|
ATOM FAP FGR1 -0.182
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 FAP
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4951 111.46 121.75 107.77 1.0944
|
|
IC HB1 HB3 *CB HB2 1.0944 107.77 115.87 107.44 1.0959
|
|
IC HB3 CB CG CD2 1.0961 111.46 -60.11 126.56 1.4350
|
|
IC CD2 CB *CG CD1 1.4350 126.56 -179.95 127.25 1.3761
|
|
IC CB CG CD1 NE1 1.4951 127.25 -179.96 109.94 1.3820
|
|
IC NE1 CG *CD1 HD1 1.3820 109.94 179.96 129.62 1.0844
|
|
IC CG CD1 NE1 CE2 1.3761 109.94 -0.07 109.29 1.3751
|
|
IC CE2 CD1 *NE1 HE1 1.3751 109.29 -179.63 125.31 1.0107
|
|
IC CE2 CG *CD2 CE3 1.4222 107.59 -179.85 133.56 1.4069
|
|
IC CG CD2 CE3 CZ3 1.4350 133.56 179.93 119.24 1.3881
|
|
IC CZ3 CD2 *CE3 HE3 1.3881 119.24 179.95 120.75 1.0883
|
|
IC CD2 NE1 *CE2 CZ2 1.4222 107.00 179.99 130.21 1.4009
|
|
IC NE1 CE2 CZ2 CH2 1.3751 130.21 -179.95 115.63 1.3815
|
|
IC CH2 CE2 *CZ2 HZ2 1.3815 115.63 180.00 123.72 1.0863
|
|
IC CH2 CE3 *CZ3 HZ3 1.4038 119.62 -179.94 121.73 1.0857
|
|
IC CZ3 CZ2 *CH2 FAP 1.4038 123.86 180.00 118.38 1.3633
|
|
|
|
RESI SM081 0.000 ! 5-fluoro-3-methyl-1H-indole
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HE3
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CE3
|
|
ATOM HB2 HGA3 0.090 ! | / \\
|
|
ATOM CG CG2R51 -0.000 ! HB3--CB---CG-----CD2 CZ3-FZ3
|
|
ATOM CD1 CG2R51 -0.055 ! | || || |
|
|
ATOM HD1 HGR52 0.137 ! HB2 CD1 CE2 CH2-HH2
|
|
ATOM CD2 CG2RC0 -0.004 ! / \ / \ //
|
|
ATOM NE1 NG2R51 -0.424 ! HD1 NE1 CZ2
|
|
ATOM HE1 HGP1 0.323 ! | |
|
|
ATOM CE2 CG2RC0 0.320 ! HE1 HZ2
|
|
ATOM CE3 CG2R61 -0.263
|
|
ATOM HE3 HGR62 0.191
|
|
ATOM CZ2 CG2R61 -0.287
|
|
ATOM HZ2 HGR61 0.183
|
|
ATOM CZ3 CG2R66 0.063
|
|
ATOM FZ3 FGR1 -0.183
|
|
ATOM CH2 CG2R61 -0.192
|
|
ATOM HH2 HGR62 0.191
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CZ3 FZ3 CZ3 CH2
|
|
BOND CH2 HH2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4953 111.43 -122.32 107.47 1.0953
|
|
IC HB1 HB3 *CB HB2 1.0953 107.47 -115.98 107.78 1.0938
|
|
IC HB3 CB CG CD2 1.0950 111.43 -60.03 126.56 1.4319
|
|
IC CD2 CB *CG CD1 1.4319 126.56 180.00 127.26 1.3782
|
|
IC CB CG CD1 NE1 1.4953 127.26 -179.96 109.95 1.3799
|
|
IC NE1 CG *CD1 HD1 1.3799 109.95 179.96 129.51 1.0832
|
|
IC CG CD1 NE1 CE2 1.3782 109.95 -0.07 109.29 1.3772
|
|
IC CE2 CD1 *NE1 HE1 1.3772 109.29 -179.77 125.28 1.0112
|
|
IC CE2 CG *CD2 CE3 1.4227 107.70 180.00 133.13 1.4088
|
|
IC CG CD2 CE3 CZ3 1.4319 133.13 180.00 117.27 1.3799
|
|
IC CZ3 CD2 *CE3 HE3 1.3799 117.27 -179.94 122.61 1.0871
|
|
IC CD2 NE1 *CE2 CZ2 1.4227 106.89 179.95 130.59 1.4007
|
|
IC NE1 CE2 CZ2 CH2 1.3772 130.59 -179.95 117.51 1.3884
|
|
IC CH2 CE2 *CZ2 HZ2 1.3884 117.51 180.00 121.82 1.0876
|
|
IC CH2 CE3 *CZ3 FZ3 1.4060 123.71 180.00 118.93 1.3632
|
|
IC CZ3 CZ2 *CH2 HH2 1.4060 119.82 180.00 121.41 1.0857
|
|
|
|
RESI SM082 0.000 ! 2-ethylfuran
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA HB1
|
|
ATOM HA2 HGA3 0.090 ! | |
|
|
ATOM CA CG331 -0.270 ! HA3-CA--CB---CG-----OD1
|
|
ATOM HA HGA3 0.090 ! | | || |
|
|
ATOM CB CG321 -0.115 ! HA2 HB2 CD2 CE1
|
|
ATOM HB1 HGA2 0.090 ! / \ // \
|
|
ATOM HB2 HGA2 0.090 ! HD2 CE2 HE1
|
|
ATOM CG CG2R51 0.186 ! |
|
|
ATOM CD2 CG2R51 -0.287 ! HE2
|
|
ATOM HD2 HGR51 0.191
|
|
ATOM OD1 OG2R50 -0.269
|
|
ATOM CE2 CG2R51 -0.292
|
|
ATOM HE2 HGR51 0.204
|
|
ATOM CE1 CG2R51 0.063
|
|
ATOM HE1 HGR52 0.139
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD2 CG OD1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND OD1 CE1
|
|
BOND CE2 HE2 CE2 CE1
|
|
BOND CE1 HE1
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5311 110.38 121.56 108.40 1.0941
|
|
IC HA2 HA3 *CA HA 1.0941 108.40 117.39 108.18 1.0923
|
|
IC HA3 CA CB CG 1.0924 110.38 -60.00 112.62 1.4880
|
|
IC CG CA *CB HB1 1.4880 112.62 122.28 109.80 1.0967
|
|
IC HB1 CA *CB HB2 1.0967 109.80 117.46 110.37 1.0953
|
|
IC CA CB CG OD1 1.5311 112.62 63.28 116.19 1.3740
|
|
IC OD1 CB *CG CD2 1.3740 116.19 -178.30 134.37 1.3704
|
|
IC CB CG CD2 CE2 1.4880 134.37 178.63 106.92 1.4275
|
|
IC CE2 CG *CD2 HD2 1.4275 106.92 179.74 125.82 1.0824
|
|
IC CG CD2 CE2 CE1 1.3704 106.92 -0.22 106.16 1.3648
|
|
IC CE1 CD2 *CE2 HE2 1.3648 106.16 -179.91 127.58 1.0814
|
|
IC OD1 CE2 *CE1 HE1 1.3681 110.37 179.80 134.04 1.0807
|
|
|
|
RESI SM083 0.000 ! 2-fluoro-2-methylpropane
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 FG3 HG11
|
|
ATOM HA2 HGA3 0.090 ! | | /
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--------CG1--HG12
|
|
ATOM HA HGA3 0.090 ! | | \
|
|
GROUP ! HA3 CG2--HG23 HG13
|
|
ATOM CB CG322 0.265 ! / \
|
|
ATOM FG3 FGA1 -0.265 ! HG21 HG22
|
|
ATOM CG1 CG331 -0.270
|
|
ATOM HG11 HGA3 0.090
|
|
ATOM HG12 HGA3 0.090
|
|
ATOM HG13 HGA3 0.090
|
|
ATOM CG2 CG331 -0.270
|
|
ATOM HG21 HGA3 0.090
|
|
ATOM HG22 HGA3 0.090
|
|
ATOM HG23 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB FG3 CB CG1 CB CG2
|
|
BOND CG1 HG11 CG1 HG12 CG1 HG13
|
|
BOND CG2 HG21 CG2 HG22 CG2 HG23
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5175 109.94 -120.32 108.51 1.0928
|
|
IC HA2 HA3 *CA HA 1.0928 108.51 -118.22 108.76 1.0932
|
|
IC HA3 CA CB FG3 1.0940 109.94 -59.74 106.38 1.4190
|
|
IC FG3 CA *CB CG1 1.4190 106.38 116.03 112.37 1.5178
|
|
IC FG3 CA *CB CG2 1.4190 106.38 -116.03 112.37 1.5177
|
|
IC CA CB CG1 HG11 1.5175 112.37 63.99 110.72 1.0941
|
|
IC HG11 CB *CG1 HG12 1.0941 110.72 120.21 109.88 1.0936
|
|
IC HG11 CB *CG1 HG13 1.0941 110.72 -120.28 109.99 1.0926
|
|
IC CA CB CG2 HG21 1.5175 112.37 56.30 109.94 1.0937
|
|
IC HG21 CB *CG2 HG22 1.0937 109.94 119.47 109.98 1.0921
|
|
IC HG21 CB *CG2 HG23 1.0937 109.94 -120.22 110.74 1.0942
|
|
|
|
RESI SM084 0.000 ! (2R,3S,4R,5R)-2-methyl-5-[(1Z)-1-(methylimino)ethyl]sulfanyloxolane-3,4-diol
|
|
GROUP
|
|
ATOM H53 HGA3 0.090 ! HO1 HO2
|
|
ATOM C5 CG331 -0.066 ! | |
|
|
ATOM H51 HGA3 0.090 ! H72 H9 O1 O2
|
|
ATOM H52 HGA3 0.090 ! | \ / /
|
|
ATOM N2 NG2D1 -0.668 ! H51 H71-C7-H73 C9--C10-H10
|
|
ATOM C6 CG2D1O 0.436 ! | __ | / |
|
|
ATOM C7 CG331 -0.179 ! H53--C5--N2--C6--S1--C8 | H121
|
|
ATOM H71 HGA3 0.090 ! | / \ | |
|
|
ATOM H72 HGA3 0.090 ! H52 H8 O3--C11--C12--H123
|
|
ATOM H73 HGA3 0.090 ! \ |
|
|
ATOM S1 SG311 -0.150 ! H11 H122
|
|
ATOM C8 CG3C51 0.103
|
|
ATOM H8 HGA1 0.064
|
|
ATOM O3 OG3C51 -0.348
|
|
ATOM C9 CG3C51 0.119
|
|
ATOM H9 HGA1 0.090
|
|
ATOM O1 OG311 -0.565
|
|
ATOM HO1 HGP1 0.420
|
|
ATOM C10 CG3C51 0.116
|
|
ATOM H10 HGA1 0.090
|
|
ATOM O2 OG311 -0.649
|
|
ATOM HO2 HGP1 0.420
|
|
ATOM C11 CG3C51 0.137
|
|
ATOM H11 HGA1 0.090
|
|
ATOM C12 CG331 -0.270
|
|
ATOM H121 HGA3 0.090
|
|
ATOM H122 HGA3 0.090
|
|
ATOM H123 HGA3 0.090
|
|
|
|
BOND H53 C5
|
|
BOND C5 H51 C5 H52 C5 N2
|
|
BOND N2 C6
|
|
BOND C6 C7 C6 S1
|
|
BOND C7 H71 C7 H72 C7 H73
|
|
BOND S1 C8
|
|
BOND C8 H8 C8 O3 C8 C9
|
|
BOND O3 C11
|
|
BOND C9 H9 C9 O1 C9 C10
|
|
BOND O1 HO1
|
|
BOND C10 H10 C10 O2 C10 C11
|
|
BOND O2 HO2
|
|
BOND C11 H11 C11 C12
|
|
BOND C12 H121 C12 H122 C12 H123
|
|
IMPR C6 C7 N2 S1
|
|
|
|
|
|
|
|
IC N2 H53 *C5 H51 1.4582 108.61 121.16 108.65 1.0977
|
|
IC H51 H53 *C5 H52 1.0977 108.65 117.38 108.68 1.0972
|
|
IC H53 C5 N2 C6 1.0911 108.61 -179.19 118.84 1.2828
|
|
IC C5 N2 C6 S1 1.4582 118.84 -1.11 121.40 1.7998
|
|
IC S1 N2 *C6 C7 1.7998 121.40 -178.95 119.22 1.5037
|
|
IC N2 C6 C7 H71 1.2828 119.22 -110.03 111.25 1.0952
|
|
IC H71 C6 *C7 H72 1.0952 111.25 118.38 107.08 1.0910
|
|
IC H71 C6 *C7 H73 1.0952 111.25 -121.09 111.39 1.0922
|
|
IC N2 C6 S1 C8 1.2828 121.40 178.60 102.69 1.8224
|
|
IC C6 S1 C8 C9 1.7998 102.69 -165.29 109.87 1.5446
|
|
IC C9 S1 *C8 O3 1.5446 109.87 -119.83 113.45 1.4257
|
|
IC O3 S1 *C8 H8 1.4257 113.45 -119.32 108.36 1.0931
|
|
IC S1 C8 C9 C10 1.8224 109.87 -136.60 101.90 1.5320
|
|
IC C10 C8 *C9 O1 1.5320 101.90 111.86 114.13 1.4286
|
|
IC O1 C8 *C9 H9 1.4286 114.13 126.34 111.68 1.0968
|
|
IC C8 C9 O1 HO1 1.5446 114.13 77.26 108.73 0.9742
|
|
IC C8 C9 C10 C11 1.5446 101.90 34.47 101.02 1.5281
|
|
IC C11 C9 *C10 O2 1.5281 101.02 124.40 114.04 1.4092
|
|
IC O2 C9 *C10 H10 1.4092 114.04 121.14 110.16 1.0966
|
|
IC C9 C10 O2 HO2 1.5320 114.04 -35.36 105.15 0.9766
|
|
IC O3 C10 *C11 C12 1.4415 101.87 -117.86 115.30 1.5082
|
|
IC O3 C10 *C11 H11 1.4415 101.87 116.41 109.13 1.1000
|
|
IC C10 C11 C12 H121 1.5281 115.30 -61.62 109.28 1.0931
|
|
IC H121 C11 *C12 H122 1.0931 109.28 119.57 109.79 1.0930
|
|
IC H121 C11 *C12 H123 1.0931 109.28 -120.21 110.88 1.0924
|
|
|
|
RESI SM085 0.000 ! (Z)-methyl[1-(methylsulfanyl)ethylidene]amine
|
|
GROUP
|
|
ATOM C5 CG331 -0.066 !
|
|
ATOM H51 HGA3 0.090 !
|
|
ATOM H52 HGA3 0.090 ! H72
|
|
ATOM H53 HGA3 0.090 ! |
|
|
ATOM N2 NG2D1 -0.668 ! H51 H71-C7-H73 H8
|
|
ATOM C6 CG2D1O 0.436 ! | __ | /
|
|
ATOM C7 CG331 -0.179 ! H53--C5--N2--C6--S1--C8--H82
|
|
ATOM H71 HGA3 0.090 ! | \
|
|
ATOM H72 HGA3 0.090 ! H52 H83
|
|
ATOM H73 HGA3 0.090 !
|
|
ATOM S1 SG311 -0.150
|
|
ATOM C8 CG331 -0.183
|
|
ATOM H8 HGA3 0.090
|
|
ATOM H82 HGA3 0.090
|
|
ATOM H83 HGA3 0.090
|
|
|
|
BOND C5 H51 C5 H52 C5 H53 C5 N2
|
|
BOND N2 C6
|
|
BOND C6 C7 C6 S1
|
|
BOND C7 H71 C7 H72 C7 H73
|
|
BOND S1 C8
|
|
BOND C8 H8 C8 H82 C8 H83
|
|
IMPR C6 C7 N2 S1
|
|
|
|
|
|
|
|
IC H51 N2 *C5 H52 1.0982 111.38 -120.52 111.40 1.0973
|
|
IC H51 N2 *C5 H53 1.0982 111.38 119.73 108.71 1.0910
|
|
IC H51 C5 N2 C6 1.0982 111.38 60.27 118.24 1.2840
|
|
IC C5 N2 C6 S1 1.4583 118.24 0.00 121.96 1.7903
|
|
IC S1 N2 *C6 C7 1.7903 121.96 180.00 118.80 1.5034
|
|
IC N2 C6 C7 H71 1.2840 118.80 -119.47 111.67 1.0938
|
|
IC H71 C6 *C7 H72 1.0938 111.67 119.47 107.12 1.0911
|
|
IC H71 C6 *C7 H73 1.0938 111.67 -121.07 111.67 1.0938
|
|
IC N2 C6 S1 C8 1.2840 121.96 180.00 103.70 1.8107
|
|
IC C6 S1 C8 H8 1.7903 103.70 -62.18 112.08 1.0909
|
|
IC H8 S1 *C8 H82 1.0909 112.08 -117.82 105.67 1.0917
|
|
IC H8 S1 *C8 H83 1.0909 112.08 124.36 112.08 1.0909
|
|
|
|
RESI SM086 0.000 ! N''-ethoxyguanidine
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HH21 HH22
|
|
ATOM CB CG331 -0.270 ! \ /
|
|
ATOM HB2 HGA3 0.090 ! HB1 HG1 NH2
|
|
ATOM HB1 HGA3 0.090 ! | | __ |
|
|
ATOM CG CG321 0.040 ! HB3--CB--CG--OD--NE--CZ
|
|
ATOM HG1 HGA2 0.090 ! | | |
|
|
ATOM HG2 HGA2 0.090 ! HB2 HG2 NH1
|
|
ATOM OD OG301 -0.218 ! / \
|
|
ATOM NE NG2D1 -0.572 ! HH11 HH12
|
|
ATOM CZ CG2N1 0.704
|
|
ATOM NH2 NG321 -0.841
|
|
ATOM HH21 HGPAM2 0.387
|
|
ATOM HH22 HGPAM2 0.387
|
|
ATOM NH1 NG321 -0.841
|
|
ATOM HH12 HGPAM2 0.387
|
|
ATOM HH11 HGPAM2 0.387
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB CG
|
|
BOND CG HG1 CG HG2 CG OD
|
|
BOND OD NE
|
|
BOND NE CZ
|
|
BOND CZ NH2 CZ NH1
|
|
BOND NH2 HH21 NH2 HH22
|
|
BOND NH1 HH12 NH1 HH11
|
|
IMPR CZ NH2 NH1 NE
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB2 1.5144 110.20 -121.06 108.52 1.0921
|
|
IC HB2 HB3 *CB HB1 1.0921 108.52 -117.95 108.59 1.0924
|
|
IC HB3 CB CG OD 1.0944 110.20 179.87 106.48 1.4278
|
|
IC OD CB *CG HG1 1.4278 106.48 119.66 111.58 1.0962
|
|
IC HG1 CB *CG HG2 1.0962 111.58 121.07 111.60 1.0970
|
|
IC CB CG OD NE 1.5144 106.48 -178.49 107.33 1.4368
|
|
IC CG OD NE CZ 1.4278 107.33 -171.46 108.39 1.2955
|
|
IC OD NE CZ NH2 1.4368 108.39 173.22 118.93 1.4001
|
|
IC NH2 NE *CZ NH1 1.4001 118.93 179.25 126.30 1.3846
|
|
IC NE CZ NH2 HH21 1.2955 118.93 126.62 111.57 1.0165
|
|
IC HH21 CZ *NH2 HH22 1.0165 111.57 -122.67 109.92 1.0171
|
|
IC NE CZ NH1 HH12 1.2955 126.30 141.47 112.80 1.0143
|
|
IC HH12 CZ *NH1 HH11 1.0143 112.80 -128.15 111.35 1.0149
|
|
|
|
RESI SM087 0.000 ! (2S)-2-hydroxypropanamide
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HG1
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 OG1 HE21
|
|
ATOM HB2 HGA3 0.090 ! | | |
|
|
ATOM CG CG311 0.202 ! HB3--CB--CG--CD--NE2--HE22
|
|
ATOM HG HGA1 0.090 ! | | ||
|
|
ATOM OG1 OG311 -0.591 ! HB2 HG OE1
|
|
ATOM HG1 HGP1 0.396
|
|
ATOM CD CG2O1 0.385
|
|
ATOM OE1 OG2D1 -0.513
|
|
ATOM NE2 NG2S2 -0.663
|
|
ATOM HE21 HGP1 0.347
|
|
ATOM HE22 HGP1 0.347
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG CG OG1 CG CD
|
|
BOND OG1 HG1
|
|
BOND CD OE1 CD NE2
|
|
BOND NE2 HE21 NE2 HE22
|
|
IMPR CD CG NE2 OE1
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5199 110.08 121.17 109.79 1.0901
|
|
IC HB1 HB3 *CB HB2 1.0901 109.79 117.98 108.91 1.0957
|
|
IC HB3 CB CG CD 1.0929 110.08 175.57 110.64 1.5321
|
|
IC CD CB *CG OG1 1.5321 110.64 126.47 112.42 1.4344
|
|
IC OG1 CB *CG HG 1.4344 112.42 116.17 109.74 1.0955
|
|
IC CB CG OG1 HG1 1.5199 112.42 -45.13 106.60 0.9744
|
|
IC CB CG CD NE2 1.5199 110.64 133.60 114.31 1.3624
|
|
IC NE2 CG *CD OE1 1.3624 114.31 -179.43 121.41 1.2309
|
|
IC CG CD NE2 HE21 1.5321 114.31 14.19 118.51 1.0099
|
|
IC HE21 CD *NE2 HE22 1.0099 118.51 155.54 117.23 1.0118
|
|
|
|
RESI SM088 0.000 ! N-hydroxypropanamide
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HG1 OE1 HE
|
|
ATOM CB CG331 -0.270 ! | | || |
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB--CG--CD--NE2--OZ--HZ
|
|
ATOM HB2 HGA3 0.090 ! | |
|
|
GROUP ! HB2 HG2
|
|
ATOM CG CG321 -0.071
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM CD CG2O1 0.462
|
|
ATOM OE1 OG2D1 -0.454
|
|
ATOM NE2 NG2S1 -0.385
|
|
ATOM HE HGP1 0.338
|
|
ATOM OZ OG311 -0.398
|
|
ATOM HZ HGP1 0.328
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG2 CG HG1 CG CD
|
|
BOND CD OE1 CD NE2
|
|
BOND NE2 HE NE2 OZ
|
|
BOND OZ HZ
|
|
IMPR CD CG NE2 OE1
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5278 110.55 120.84 109.00 1.0903
|
|
IC HB1 HB3 *CB HB2 1.0903 109.00 117.71 108.41 1.0930
|
|
IC HB3 CB CG CD 1.0922 110.55 175.97 110.79 1.5087
|
|
IC CD CB *CG HG2 1.5087 110.79 -118.35 110.02 1.0961
|
|
IC HG2 CB *CG HG1 1.0961 110.02 -118.82 110.95 1.0960
|
|
IC CB CG CD NE2 1.5278 110.79 128.41 115.75 1.3732
|
|
IC NE2 CG *CD OE1 1.3732 115.75 -175.63 124.19 1.2369
|
|
IC CG CD NE2 OZ 1.5087 115.75 169.29 114.61 1.4155
|
|
IC OZ CD *NE2 HE 1.4155 114.61 -131.48 118.84 1.0154
|
|
IC CD NE2 OZ HZ 1.3732 114.61 9.54 100.27 0.9882
|
|
|
|
RESI SM089 1.000 ! 4-ethyl-1-methyl-2,3-dihydro-1H-imidazole
|
|
GROUP
|
|
ATOM HA1 HGA3 0.090 ! HD1 HE1
|
|
ATOM HA2 HGA3 0.090 ! (+)| __ /
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 ND1--CE1
|
|
ATOM HA HGA3 0.090 ! | | / |
|
|
ATOM CB CG321 0.004 ! HA-CA--CB--CG |
|
|
ATOM HB1 HGA2 0.090 ! | | \\ |
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 CD2--NE2
|
|
ATOM CG CG2R51 0.131 ! | \
|
|
ATOM ND1 NG2R52 -0.486 ! HD2 CZ-HZ3
|
|
ATOM HD1 HGP2 0.407 ! pKa = 6.36 / |
|
|
ATOM CD2 CG2R51 0.108 ! HZ1 HZ2
|
|
ATOM HD2 HGR52 0.142
|
|
ATOM CE1 CG2R53 0.337
|
|
ATOM HE1 HGR53 0.185
|
|
ATOM NE2 NG2R52 -0.486
|
|
ATOM CZ CG334 0.208
|
|
ATOM HZ1 HGA3 0.090
|
|
ATOM HZ2 HGA3 0.090
|
|
ATOM HZ3 HGA3 0.090
|
|
|
|
BOND HA1 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG ND1 CG CD2
|
|
BOND ND1 HD1 ND1 CE1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND CE1 HE1 CE1 NE2
|
|
BOND NE2 CZ
|
|
BOND CZ HZ1 CZ HZ2 CZ HZ3
|
|
|
|
|
|
|
|
IC CB HA1 *CA HA2 1.5331 109.83 -121.25 108.30 1.0925
|
|
IC HA2 HA1 *CA HA 1.0925 108.30 -116.96 107.51 1.0931
|
|
IC HA1 CA CB CG 1.0919 109.83 -178.02 112.79 1.4931
|
|
IC CG CA *CB HB1 1.4931 112.79 120.07 110.27 1.0945
|
|
IC HB1 CA *CB HB2 1.0945 110.27 117.45 110.55 1.0961
|
|
IC CA CB CG CD2 1.5331 112.79 115.72 131.94 1.3766
|
|
IC CD2 CB *CG ND1 1.3766 131.94 -178.42 123.06 1.3815
|
|
IC CB CG ND1 CE1 1.4931 123.06 178.98 110.73 1.3440
|
|
IC CE1 CG *ND1 HD1 1.3440 110.73 179.81 125.12 1.0171
|
|
IC CB CG CD2 NE2 1.4931 131.94 -178.82 108.01 1.3776
|
|
IC NE2 CG *CD2 HD2 1.3776 108.01 -179.82 130.21 1.0809
|
|
IC NE2 ND1 *CE1 HE1 1.3401 107.16 179.85 126.56 1.0794
|
|
IC CE1 CD2 *NE2 CZ 1.3401 109.12 -179.93 125.47 1.4704
|
|
IC CD2 NE2 CZ HZ1 1.3776 125.47 -60.34 108.96 1.0903
|
|
IC HZ1 NE2 *CZ HZ2 1.0903 108.96 -119.62 108.64 1.0888
|
|
IC HZ1 NE2 *CZ HZ3 1.0903 108.96 120.70 108.95 1.0894
|
|
|
|
RESI SM090 -2.000 ! (5-ethyl-1H-imidazol-1-yl)phosphonic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! O2P(-)
|
|
ATOM HA2 HGA3 0.090 ! | (-)
|
|
ATOM CA CG331 -0.270 ! O1P=P-O3P HE1
|
|
ATOM HA HGA3 0.090 ! | /
|
|
ATOM CB CG321 -0.088 ! HA2 HB1 ND1--CE1
|
|
ATOM HB1 HGA2 0.090 ! | | / ||
|
|
ATOM HB2 HGA2 0.090 ! HA-CA--CB--CG ||
|
|
ATOM CG CG2R51 -0.177 ! | | \\ ||
|
|
ATOM CD2 CG2R51 -0.027 ! HA3 HB2 CD2--NE2
|
|
ATOM HD2 HGR52 0.130 ! |
|
|
ATOM ND1 NG2R51 -0.118 ! HD2
|
|
ATOM P PG2 1.405
|
|
ATOM O1P OG2P1 -0.939
|
|
ATOM O2P OG2P1 -0.939
|
|
ATOM O3P OG2P1 -0.939
|
|
ATOM CE1 CG2R53 0.253
|
|
ATOM HE1 HGR52 0.168
|
|
ATOM NE2 NG2R50 -0.909
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD2 CG ND1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND ND1 P ND1 CE1
|
|
BOND P O1P P O2P P O3P
|
|
BOND CE1 HE1 CE1 NE2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5350 110.82 -121.41 108.32 1.0992
|
|
IC HA2 HA3 *CA HA 1.0992 108.32 -119.03 109.08 1.0963
|
|
IC HA3 CA CB CG 1.1022 110.82 -179.78 112.93 1.4952
|
|
IC CG CA *CB HB1 1.4952 112.93 -120.03 109.21 1.0965
|
|
IC HB1 CA *CB HB2 1.0965 109.21 -119.21 110.21 1.1021
|
|
IC CA CB CG ND1 1.5350 112.93 -78.90 123.09 1.3772
|
|
IC ND1 CB *CG CD2 1.3772 123.09 178.59 130.77 1.3944
|
|
IC CB CG CD2 NE2 1.4952 130.77 -178.92 110.95 1.3802
|
|
IC NE2 CG *CD2 HD2 1.3802 110.95 -179.05 127.74 1.0892
|
|
IC CB CG ND1 P 1.4952 123.09 -2.67 128.59 1.9378
|
|
IC P CG *ND1 CE1 1.9378 128.59 -178.31 105.95 1.3574
|
|
IC CG ND1 P O1P 1.3772 128.59 -171.36 99.13 1.5359
|
|
IC O1P ND1 *P O2P 1.5359 99.13 120.60 99.85 1.5395
|
|
IC O1P ND1 *P O3P 1.5359 99.13 -120.30 100.46 1.5407
|
|
IC NE2 ND1 *CE1 HE1 1.3511 113.94 178.96 120.53 1.0835
|
|
|
|
RESI SM091 0.000 ! 5-ethyl-1H-1,2,3-triazole
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HD1
|
|
ATOM HA2 HGA3 0.090 ! \
|
|
ATOM CA CG331 -0.270 ! HA3 HB1 ND1--NE1
|
|
ATOM HA HGA3 0.090 ! | | / ||
|
|
ATOM CB CG321 0.011 ! HA-CA--CB--CG ||
|
|
ATOM HB1 HGA2 0.090 ! | | \\ ||
|
|
ATOM HB2 HGA2 0.090 ! HA2 HB2 CD2--NE2
|
|
ATOM CG CG2R51 -0.279 ! /
|
|
ATOM ND1 NG2R51 0.237 ! HD2
|
|
ATOM HD1 HGP1 0.256
|
|
ATOM CD2 CG2R51 0.275
|
|
ATOM HD2 HGR52 0.077
|
|
ATOM NE1 NG2R50 -0.345
|
|
ATOM NE2 NG2R50 -0.412
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG ND1 CG CD2
|
|
BOND ND1 HD1 ND1 NE1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND NE1 NE2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5326 110.72 -122.01 107.96 1.0931
|
|
IC HA2 HA3 *CA HA 1.0931 107.96 -116.70 108.49 1.0934
|
|
IC HA3 CA CB CG 1.0938 110.72 178.16 112.85 1.4926
|
|
IC CG CA *CB HB1 1.4926 112.85 123.09 110.04 1.0971
|
|
IC HB1 CA *CB HB2 1.0971 110.04 116.72 109.90 1.0947
|
|
IC CA CB CG ND1 1.5326 112.85 68.60 124.10 1.3610
|
|
IC ND1 CB *CG CD2 1.3610 124.10 -177.08 133.62 1.3851
|
|
IC CB CG ND1 NE1 1.4926 124.10 -178.21 112.97 1.3532
|
|
IC NE1 CG *ND1 HD1 1.3532 112.97 -179.07 128.69 1.0154
|
|
IC CB CG CD2 NE2 1.4926 133.62 177.82 110.25 1.3607
|
|
IC NE2 CG *CD2 HD2 1.3607 110.25 179.70 128.52 1.0817
|
|
|
|
RESI SM092 0.000 ! 4-methylaniline
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1 HE1
|
|
ATOM CB CG331 -0.270 ! | |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CD1--CE1
|
|
ATOM HB2 HGA3 0.090 ! | // \\
|
|
GROUP ! HB3--CB--CG CZ--NH--HH1
|
|
ATOM CG CG2R61 -0.000 ! | \ __ / |
|
|
ATOM CD1 CG2R61 -0.115 ! HB2 CD2--CE2 HH2
|
|
ATOM HD1 HGR61 0.115 ! | |
|
|
ATOM CD2 CG2R61 -0.115 ! HD2 HE2
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.126
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.125
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 0.125
|
|
ATOM NH NG2S3 -0.802
|
|
ATOM HH1 HGP4 0.349
|
|
ATOM HH2 HGP4 0.349
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ NH
|
|
BOND NH HH1 NH HH2
|
|
IMPR NH HH2 HH1 CZ
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5067 111.50 -121.98 107.57 1.0944
|
|
IC HB1 HB3 *CB HB2 1.0944 107.57 -116.05 107.57 1.0944
|
|
IC HB3 CB CG CD2 1.0957 111.50 88.58 121.21 1.4000
|
|
IC CD2 CB *CG CD1 1.4000 121.21 -177.16 121.21 1.4000
|
|
IC CB CG CD1 CE1 1.5067 121.21 178.24 121.52 1.3930
|
|
IC CE1 CG *CD1 HD1 1.3930 121.52 178.71 119.46 1.0894
|
|
IC CB CG CD2 CE2 1.5067 121.21 -178.24 121.52 1.3930
|
|
IC CE2 CG *CD2 HD2 1.3930 121.52 -178.71 119.46 1.0894
|
|
IC CG CD1 CE1 CZ 1.4000 121.52 -1.49 120.52 1.4020
|
|
IC CZ CD1 *CE1 HE1 1.4020 120.52 -179.21 119.96 1.0888
|
|
IC CZ CD2 *CE2 HE2 1.4020 120.52 179.21 119.96 1.0888
|
|
IC CE2 CE1 *CZ NH 1.4020 118.37 174.63 120.71 1.4072
|
|
IC CE1 CZ NH HH1 1.4020 120.71 155.24 112.95 1.0149
|
|
IC HH1 CZ *NH HH2 1.0149 112.95 -125.02 112.93 1.0157
|
|
|
|
RESI SM093 0.000 ! (1R)-1-(methylsulfanyl)ethan-1-ol
|
|
GROUP
|
|
ATOM CB CG331 -0.162 ! HAI
|
|
ATOM HB1 HGA3 0.090 ! |
|
|
ATOM HB2 HGA3 0.090 ! HB1 OAI HAJ1
|
|
ATOM HB3 HGA3 0.090 ! | | |
|
|
ATOM S SG311 -0.204 ! HB3--CB--S--CAH--CAJ--HAJ3
|
|
ATOM CAH CG311 0.196 ! | | |
|
|
ATOM HAH HGA1 0.090 ! HB2 HAH HAJ2
|
|
ATOM OAI OG311 -0.565
|
|
ATOM HAI HGP1 0.375
|
|
ATOM CAJ CG331 -0.270
|
|
ATOM HAJ1 HGA3 0.090
|
|
ATOM HAJ2 HGA3 0.090
|
|
ATOM HAJ3 HGA3 0.090
|
|
|
|
BOND CB HB1 CB HB2 CB HB3 CB S
|
|
BOND S CAH
|
|
BOND CAH HAH CAH OAI CAH CAJ
|
|
BOND OAI HAI
|
|
BOND CAJ HAJ1 CAJ HAJ2 CAJ HAJ3
|
|
|
|
|
|
|
|
IC HB1 S *CB HB2 1.0917 109.16 -122.22 112.15 1.0907
|
|
IC HB1 S *CB HB3 1.0917 109.16 118.05 107.56 1.0913
|
|
IC HB1 CB S CAH 1.0917 109.16 39.69 99.49 1.8267
|
|
IC CB S CAH OAI 1.8112 99.49 -60.09 112.17 1.4207
|
|
IC OAI S *CAH CAJ 1.4207 112.17 121.06 114.20 1.5147
|
|
IC OAI S *CAH HAH 1.4207 112.17 -119.63 103.29 1.0995
|
|
IC S CAH OAI HAI 1.8267 112.17 -53.48 107.04 0.9744
|
|
IC S CAH CAJ HAJ1 1.8267 114.20 177.59 109.01 1.0933
|
|
IC HAJ1 CAH *CAJ HAJ2 1.0933 109.01 118.75 110.56 1.0913
|
|
IC HAJ1 CAH *CAJ HAJ3 1.0933 109.01 -120.14 110.59 1.0920
|
|
|
|
RESI SM094 0.000 ! (1R)-1-(1H-indol-3-yl)ethan-1-ol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE3
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HA2 HB CE3
|
|
ATOM HA HGA3 0.090 ! | | / \\
|
|
ATOM CB CG311 0.152 ! HA-CA--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM HB HGA1 0.090 ! | | || || |
|
|
ATOM OH OG311 -0.632 ! HA3 OH CD1 CE2 CH2-HH2
|
|
ATOM HH HGP1 0.392 ! | / \ / \ //
|
|
ATOM CG CG2R51 -0.068 ! HH HD1 NE1 CZ2
|
|
ATOM CD1 CG2R51 -0.077 ! | |
|
|
ATOM HD1 HGR52 0.148 ! HE1 HZ2
|
|
ATOM CD2 CG2RC0 0.080
|
|
ATOM NE1 NG2R51 -0.393
|
|
ATOM HE1 HGP1 0.319
|
|
ATOM CE2 CG2RC0 0.271
|
|
ATOM CE3 CG2R61 -0.284
|
|
ATOM HE3 HGR61 0.177
|
|
ATOM CZ2 CG2R61 -0.251
|
|
ATOM HZ2 HGR61 0.166
|
|
ATOM CZ3 CG2R61 -0.261
|
|
ATOM HZ3 HGR61 0.181
|
|
ATOM CH2 CG2R61 -0.185
|
|
ATOM HH2 HGR61 0.175
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB OH CB CG
|
|
BOND OH HH
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 HH2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5251 111.80 121.65 109.12 1.0935
|
|
IC HA2 HA3 *CA HA 1.0935 109.12 118.10 107.64 1.0955
|
|
IC HA3 CA CB CG 1.0923 111.80 -59.75 112.55 1.5030
|
|
IC CG CA *CB OH 1.5030 112.55 -124.08 110.03 1.4359
|
|
IC OH CA *CB HB 1.4359 110.03 -113.53 109.27 1.0968
|
|
IC CA CB OH HH 1.5251 110.03 55.53 105.85 0.9742
|
|
IC CA CB CG CD2 1.5251 112.55 55.59 128.64 1.4372
|
|
IC CD2 CB *CG CD1 1.4372 128.64 -179.84 124.81 1.3785
|
|
IC CB CG CD1 NE1 1.5030 124.81 179.06 109.70 1.3773
|
|
IC NE1 CG *CD1 HD1 1.3773 109.70 177.99 129.20 1.0822
|
|
IC CG CD1 NE1 CE2 1.3785 109.70 0.91 109.51 1.3761
|
|
IC CE2 CD1 *NE1 HE1 1.3761 109.51 177.41 125.16 1.0112
|
|
IC CE2 CG *CD2 CE3 1.4244 107.09 -177.83 134.58 1.4100
|
|
IC CG CD2 CE3 CZ3 1.4372 134.58 178.96 119.10 1.3884
|
|
IC CZ3 CD2 *CE3 HE3 1.3884 119.10 -179.34 121.00 1.0875
|
|
IC CD2 NE1 *CE2 CZ2 1.4244 107.15 -179.96 130.06 1.4006
|
|
IC NE1 CE2 CZ2 CH2 1.3761 130.06 -179.01 117.31 1.3887
|
|
IC CH2 CE2 *CZ2 HZ2 1.3887 117.31 179.34 121.46 1.0889
|
|
IC CH2 CE3 *CZ3 HZ3 1.4117 121.39 -179.54 119.50 1.0875
|
|
IC CZ3 CZ2 *CH2 HH2 1.4117 121.10 179.88 119.43 1.0872
|
|
|
|
RESI SM096 1.000 ! ethyl(propan-2-yl)amine
|
|
GROUP
|
|
ATOM CZ CG331 -0.210 ! HK11
|
|
ATOM HZ1 HGA3 0.090 ! /
|
|
ATOM HZ2 HGA3 0.090 ! HZ1 HX1 HH1 CK1-HK12
|
|
ATOM HZ3 HGA3 0.090 ! \ |(+)| / \
|
|
ATOM CT CG324 0.122 ! HZ2-CZ--CT--NH--CI-HI HK13
|
|
ATOM HT1 HGA2 0.090 ! / | | \
|
|
ATOM HT2 HGA2 0.090 ! HZ3 HX2 HH2 CK2-HK21
|
|
ATOM NH NG3P2 -0.402 ! / \
|
|
ATOM HH1 HGP2 0.313 ! HK22 HK23
|
|
ATOM HH2 HGP2 0.313
|
|
ATOM CI CG314 0.242
|
|
ATOM HI HGA1 0.090
|
|
ATOM CK1 CG331 -0.229
|
|
ATOM HK11 HGA3 0.090
|
|
ATOM HK12 HGA3 0.090
|
|
ATOM HK13 HGA3 0.090
|
|
ATOM CK2 CG331 -0.229
|
|
ATOM HK21 HGA3 0.090
|
|
ATOM HK22 HGA3 0.090
|
|
ATOM HK23 HGA3 0.090
|
|
|
|
BOND CZ HZ1 CZ HZ2 CZ HZ3 CZ CT
|
|
BOND CT HT1 CT HT2 CT NH
|
|
BOND NH HH1 NH HH2 NH CI
|
|
BOND CI HI CI CK1 CI CK2
|
|
BOND CK1 HK11 CK1 HK12 CK1 HK13
|
|
BOND CK2 HK21 CK2 HK22 CK2 HK23
|
|
|
|
|
|
|
|
IC HZ1 CT *CZ HZ2 1.0933 111.71 -118.64 108.93 1.0923
|
|
IC HZ1 CT *CZ HZ3 1.0933 111.71 122.62 111.79 1.0940
|
|
IC HZ1 CZ CT NH 1.0933 111.71 -61.25 110.35 1.5110
|
|
IC NH CZ *CT HT1 1.5110 110.35 119.06 111.92 1.0893
|
|
IC HT1 CZ *CT HT2 1.0893 111.92 122.76 112.21 1.0917
|
|
IC CZ CT NH CI 1.5169 110.35 -173.49 117.11 1.5235
|
|
IC CI CT *NH HH1 1.5235 117.11 -123.42 108.91 1.0306
|
|
IC HH1 CT *NH HH2 1.0306 108.91 -114.01 108.14 1.0296
|
|
IC CT NH CI CK1 1.5110 117.11 -64.31 109.87 1.5180
|
|
IC CK1 NH *CI CK2 1.5180 109.87 -123.76 107.81 1.5204
|
|
IC CK1 NH *CI HI 1.5180 109.87 118.80 104.54 1.0947
|
|
IC NH CI CK1 HK11 1.5235 109.87 -177.48 108.58 1.0919
|
|
IC HK11 CI *CK1 HK12 1.0919 108.58 117.93 111.06 1.0951
|
|
IC HK11 CI *CK1 HK13 1.0919 108.58 -118.93 112.93 1.0915
|
|
IC NH CI CK2 HK21 1.5235 107.81 -57.54 112.14 1.0948
|
|
IC HK21 CI *CK2 HK22 1.0948 112.14 122.38 111.17 1.0953
|
|
IC HK21 CI *CK2 HK23 1.0948 112.14 -118.98 109.12 1.0913
|
|
|
|
RESI SM097 0.000 ! 2-methyl-2,3-dihydro-1H-indene
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE2
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HG21 HG22 CE2
|
|
ATOM HA HGA3 0.090 ! \ / // \
|
|
ATOM CB CG3C51 -0.090 ! HA2 CG2--CD2 CH2--HH2
|
|
ATOM HB HGA1 0.090 ! | / | ||
|
|
ATOM CG1 CG3C52 -0.180 ! HA-CA---CB | ||
|
|
ATOM HG11 HGA2 0.090 ! | / \ | ||
|
|
ATOM HG12 HGA2 0.090 ! HA3 HB CG1--CD1 CH1--HH1
|
|
ATOM CG2 CG3C52 -0.180 ! / \ \\ /
|
|
ATOM HG21 HGA2 0.090 ! HG11 HG12 CE1
|
|
ATOM HG22 HGA2 0.090 ! |
|
|
ATOM CD1 CG2RC0 0.123 ! HE1
|
|
ATOM CD2 CG2RC0 0.125
|
|
ATOM CE1 CG2R61 -0.328
|
|
ATOM HE1 HGR61 0.186
|
|
ATOM CE2 CG2R61 -0.328
|
|
ATOM HE2 HGR61 0.186
|
|
ATOM CH1 CG2R61 -0.141
|
|
ATOM HH1 HGR61 0.159
|
|
ATOM CH2 CG2R61 -0.141
|
|
ATOM HH2 HGR61 0.159
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB CG1 CB CG2
|
|
BOND CG1 HG11 CG1 HG12 CG1 CD1
|
|
BOND CG2 HG21 CG2 HG22 CG2 CD2
|
|
BOND CD1 CD2 CD1 CE1
|
|
BOND CD2 CE2
|
|
BOND CE1 HE1 CE1 CH1
|
|
BOND CE2 HE2 CE2 CH2
|
|
BOND CH1 HH1 CH1 CH2
|
|
BOND CH2 HH2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5207 111.22 122.28 107.87 1.0951
|
|
IC HA2 HA3 *CA HA 1.0951 107.87 116.41 107.96 1.0955
|
|
IC HA3 CA CB CG1 1.0946 111.22 -179.63 114.47 1.5423
|
|
IC CG1 CA *CB CG2 1.5423 114.47 119.60 114.49 1.5420
|
|
IC CG1 CA *CB HB 1.5423 114.47 -120.22 109.13 1.0985
|
|
IC CA CB CG1 CD1 1.5207 114.47 156.86 102.83 1.5096
|
|
IC CD1 CB *CG1 HG11 1.5096 102.83 122.81 112.75 1.0965
|
|
IC HG11 CB *CG1 HG12 1.0965 112.75 119.50 109.99 1.1002
|
|
IC CA CB CG2 CD2 1.5207 114.49 -156.83 102.83 1.5086
|
|
IC CD2 CB *CG2 HG21 1.5086 102.83 117.62 109.96 1.1011
|
|
IC HG21 CB *CG2 HG22 1.1011 109.96 119.48 112.81 1.0959
|
|
IC CD2 CG1 *CD1 CE1 1.4020 109.79 -179.18 129.60 1.3942
|
|
IC CG1 CD1 CE1 CH1 1.5096 129.60 179.38 118.92 1.3983
|
|
IC CH1 CD1 *CE1 HE1 1.3983 118.92 179.42 120.78 1.0890
|
|
IC CD1 CG2 *CD2 CE2 1.4020 109.88 179.22 129.59 1.3942
|
|
IC CG2 CD2 CE2 CH2 1.5086 129.59 -179.43 118.94 1.3991
|
|
IC CH2 CD2 *CE2 HE2 1.3991 118.94 -179.43 120.84 1.0890
|
|
IC CH2 CE1 *CH1 HH1 1.4000 120.52 179.62 119.82 1.0871
|
|
IC CH1 CE2 *CH2 HH2 1.4000 120.49 -179.68 119.84 1.0871
|
|
|
|
RESI SM098 0.000 ! 4-[(E)-(ethylimino)methyl]-2,5-dimethylpyridin-3-olate
|
|
GROUP
|
|
ATOM HD3 HGA3 0.090 ! HO3 H2A1 H2A2
|
|
ATOM CD CG331 -0.270 ! | | /
|
|
ATOM HD1 HGA3 0.090 ! O3 C2A
|
|
ATOM HD2 HGA3 0.090 ! \ __ / \
|
|
ATOM CE CG321 0.117 ! HD1 HE1 H4A C3--C2 H2A3
|
|
ATOM HE1 HGA2 0.090 ! | | __ | / \
|
|
ATOM HE2 HGA2 0.090 ! HD3-CD--CE--NZ--C4A--C4 N1
|
|
ATOM NZ NG2D1 -0.467 ! | | \\ //
|
|
ATOM C4A CG2DC1 -0.161 ! HD2 HE2 C5--C6
|
|
ATOM H4A HGA4 0.139 ! / \
|
|
ATOM C4 CG2R61 0.305 ! H5A1-C5A-H5A2 H6
|
|
ATOM C3 CG2R61 0.075 ! |
|
|
ATOM O3 OG311 -0.532 ! H5A3
|
|
ATOM HO3 HGP1 0.420
|
|
ATOM C2 CG2R61 0.327
|
|
ATOM C2A CG331 -0.323
|
|
ATOM H2A1 HGA3 0.112
|
|
ATOM H2A2 HGA3 0.093
|
|
ATOM H2A3 HGA3 0.089
|
|
ATOM N1 NG2R60 -0.582
|
|
ATOM C6 CG2R61 0.077
|
|
ATOM H6 HGR62 0.121
|
|
ATOM C5 CG2R61 0.010
|
|
ATOM C5A CG331 -0.270
|
|
ATOM H5A1 HGA3 0.090
|
|
ATOM H5A2 HGA3 0.090
|
|
ATOM H5A3 HGA3 0.090
|
|
|
|
BOND HD3 CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ C4A
|
|
BOND C4A H4A C4A C4
|
|
BOND C4 C3 C4 C5
|
|
BOND C3 O3 C3 C2
|
|
BOND O3 HO3
|
|
BOND C2 C2A C2 N1
|
|
BOND C2A H2A1 C2A H2A2 C2A H2A3
|
|
BOND N1 C6
|
|
BOND C6 H6 C6 C5
|
|
BOND C5 C5A
|
|
BOND C5A H5A1 C5A H5A2 C5A H5A3
|
|
IMPR C4A C4 NZ H4A
|
|
|
|
|
|
|
|
IC CE HD3 *CD HD1 1.5243 110.52 -121.13 108.54 1.0925
|
|
IC HD1 HD3 *CD HD2 1.0925 108.54 -117.73 108.69 1.0926
|
|
IC HD3 CD CE NZ 1.0937 110.52 177.13 109.88 1.4574
|
|
IC NZ CD *CE HE1 1.4574 109.88 122.84 110.66 1.1017
|
|
IC HE1 CD *CE HE2 1.1017 110.66 118.99 110.04 1.0956
|
|
IC CD CE NZ C4A 1.5243 109.88 117.73 118.04 1.2937
|
|
IC CE NZ C4A C4 1.4574 118.04 -178.77 121.93 1.4590
|
|
IC C4 NZ *C4A H4A 1.4590 121.93 179.97 120.23 1.0986
|
|
IC NZ C4A C4 C3 1.2937 121.93 0.17 120.79 1.4129
|
|
IC C3 C4A *C4 C5 1.4129 120.79 -179.88 121.17 1.4157
|
|
IC C4A C4 C3 C2 1.4590 120.79 -180.00 119.61 1.4119
|
|
IC C2 C4 *C3 O3 1.4119 119.61 -179.97 123.37 1.3503
|
|
IC C4 C3 O3 HO3 1.4129 123.37 -0.07 106.59 1.0006
|
|
IC C4 C3 C2 N1 1.4129 119.61 0.05 121.80 1.3387
|
|
IC N1 C3 *C2 C2A 1.3387 121.80 179.97 119.56 1.4994
|
|
IC C3 C2 C2A H2A1 1.4119 119.56 59.29 110.84 1.0950
|
|
IC H2A1 C2 *C2A H2A2 1.0950 110.84 120.70 108.93 1.0913
|
|
IC H2A1 C2 *C2A H2A3 1.0950 110.84 -118.57 110.87 1.0948
|
|
IC C3 C2 N1 C6 1.4119 121.80 -0.02 118.34 1.3490
|
|
IC C5 N1 *C6 H6 1.3912 124.67 179.88 115.50 1.0897
|
|
IC C6 C4 *C5 C5A 1.3912 117.54 179.88 122.55 1.5072
|
|
IC C4 C5 C5A H5A1 1.4157 122.55 -60.63 112.08 1.0946
|
|
IC H5A1 C5 *C5A H5A2 1.0946 112.08 121.28 112.02 1.0953
|
|
IC H5A1 C5 *C5A H5A3 1.0946 112.08 -119.41 109.73 1.0936
|
|
|
|
RESI SM099 0.000 ! (ethylsulfanyl)(pyridin-3-yl)methanone
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! H4 H5
|
|
ATOM HA2 HGA3 0.090 ! \ __ /
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 O7 C4--C5
|
|
ATOM HA HGA3 0.090 ! | | || / \
|
|
ATOM CB CG321 -0.043 ! HA-CA--CB-SG--C7--C3 C6-H6
|
|
ATOM HB1 HGA2 0.090 ! | | \\ //
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 C2--N1
|
|
ATOM SG SG311 -0.077 ! /
|
|
ATOM C7 CG2O2 0.234 ! H2
|
|
ATOM O7 OG2D1 -0.391
|
|
ATOM C3 CG2R61 0.056
|
|
ATOM C2 CG2R61 0.177
|
|
ATOM H2 HGR62 0.075
|
|
ATOM C4 CG2R61 -0.060
|
|
ATOM H4 HGR61 0.115
|
|
ATOM N1 NG2R60 -0.564
|
|
ATOM C5 CG2R61 -0.116
|
|
ATOM H5 HGR61 0.115
|
|
ATOM C6 CG2R61 0.186
|
|
ATOM H6 HGR62 0.113
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG C7
|
|
BOND C7 O7 C7 C3
|
|
BOND C3 C2 C3 C4
|
|
BOND C2 H2 C2 N1
|
|
BOND C4 H4 C4 C5
|
|
BOND N1 C6
|
|
BOND C5 H5 C5 C6
|
|
BOND C6 H6
|
|
IMPR C7 C3 O7 SG
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5229 109.42 -121.48 108.01 1.0933
|
|
IC HA2 HA3 *CA HA 1.0933 108.01 -117.02 108.14 1.0926
|
|
IC HA3 CA CB SG 1.0933 109.42 -179.84 109.45 1.8181
|
|
IC SG CA *CB HB1 1.8181 109.45 119.86 111.54 1.0924
|
|
IC HB1 CA *CB HB2 1.0924 111.54 120.40 111.55 1.0917
|
|
IC CA CB SG C7 1.5229 109.45 -177.90 98.20 1.7777
|
|
IC CB SG C7 C3 1.8181 98.20 177.04 115.99 1.4921
|
|
IC C3 SG *C7 O7 1.4921 115.99 178.36 122.20 1.2274
|
|
IC SG C7 C3 C4 1.7777 115.99 158.95 118.05 1.3984
|
|
IC C4 C7 *C3 C2 1.3984 118.05 178.79 123.21 1.4008
|
|
IC C7 C3 C2 N1 1.4921 123.21 -179.85 123.36 1.3434
|
|
IC N1 C3 *C2 H2 1.3434 123.36 178.73 120.95 1.0879
|
|
IC C7 C3 C4 C5 1.4921 118.05 179.98 118.33 1.3897
|
|
IC C5 C3 *C4 H4 1.3897 118.33 -179.94 119.42 1.0867
|
|
IC C3 C4 C5 C6 1.3984 118.33 -0.33 118.81 1.3975
|
|
IC C6 C4 *C5 H5 1.3975 118.81 179.87 121.02 1.0867
|
|
IC N1 C5 *C6 H6 1.3448 123.62 -179.70 120.62 1.0886
|
|
|
|
RESI SM100 0.000 ! (2E)-N-pentylbut-2-enamide
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA3 HB1 HG1 HD1 HE1 OH HH31
|
|
ATOM HA2 HGA3 0.090 ! | | | | | || __ /
|
|
ATOM CA CG331 -0.270 ! HA2-CA--CB--CG--CD--CE--NZ--CH--CX--CY1--CH3-HH32
|
|
ATOM HA HGA3 0.090 ! | | | | | | | | \
|
|
GROUP ! HA HB2 HG2 HD2 HE2 HZ HX HY HH33
|
|
ATOM CB CG321 -0.180
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
GROUP
|
|
ATOM CG CG321 -0.180
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM HG2 HGA2 0.090
|
|
GROUP
|
|
ATOM CD CG321 -0.180
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
GROUP
|
|
ATOM CE CG321 -0.032
|
|
ATOM HE1 HGA2 0.090
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM NZ NG2S1 -0.402
|
|
ATOM HZ HGP1 0.257
|
|
ATOM CH CG2O1 0.378
|
|
ATOM OH OG2D1 -0.555
|
|
ATOM CX CG2DC1 0.050
|
|
ATOM HX HGA4 0.144
|
|
ATOM CY CG2DC1 -0.127
|
|
ATOM HY HGA4 0.107
|
|
GROUP
|
|
ATOM CH3 CG331 -0.270
|
|
ATOM HH31 HGA3 0.090
|
|
ATOM HH32 HGA3 0.090
|
|
ATOM HH33 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ HZ NZ CH
|
|
BOND CH OH CH CX
|
|
BOND CX HX CX CY
|
|
BOND CY HY CY CH3
|
|
BOND CH3 HH31 CH3 HH32 CH3 HH33
|
|
IMPR CH CX NZ OH
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5263 111.43 -121.88 107.90 1.0941
|
|
IC HA2 HA3 *CA HA 1.0941 107.90 -116.23 107.90 1.0941
|
|
IC HA3 CA CB CG 1.0937 111.43 180.00 112.65 1.5268
|
|
IC CG CA *CB HB1 1.5268 112.65 -121.77 109.65 1.0978
|
|
IC HB1 CA *CB HB2 1.0978 109.65 -116.43 109.67 1.0970
|
|
IC CA CB CG CD 1.5263 112.65 180.00 112.97 1.5273
|
|
IC CD CB *CG HG1 1.5273 112.97 -121.94 109.33 1.0976
|
|
IC HG1 CB *CG HG2 1.0976 109.33 -116.13 109.33 1.0976
|
|
IC CB CG CD CE 1.5268 112.97 180.00 112.24 1.5232
|
|
IC CE CG *CD HD1 1.5232 112.24 -121.54 109.35 1.0981
|
|
IC HD1 CG *CD HD2 1.0981 109.35 -116.92 109.35 1.0981
|
|
IC CG CD CE NZ 1.5273 112.24 180.00 110.55 1.4534
|
|
IC NZ CD *CE HE1 1.4534 110.55 121.08 110.57 1.0962
|
|
IC HE1 CD *CE HE2 1.0962 110.57 117.84 110.51 1.0970
|
|
IC CD CE NZ CH 1.5232 110.55 180.00 120.97 1.3641
|
|
IC CH CE *NZ HZ 1.3641 120.97 179.94 118.99 1.0123
|
|
IC CE NZ CH CX 1.4534 120.97 180.00 114.89 1.4891
|
|
IC CX NZ *CH OH 1.4891 114.89 180.00 121.57 1.2375
|
|
IC NZ CH CX CY 1.3641 114.89 180.00 120.24 1.3401
|
|
IC CY CH *CX HX 1.3401 120.24 179.94 118.83 1.0904
|
|
IC CH CX CY CH3 1.4891 120.24 180.00 124.69 1.5034
|
|
IC CH3 CX *CY HY 1.5034 124.69 180.00 116.55 1.0887
|
|
IC CX CY CH3 HH31 1.3401 124.69 -179.94 111.27 1.0916
|
|
IC HH31 CY *CH3 HH32 1.0916 111.27 120.20 111.26 1.0944
|
|
IC HH31 CY *CH3 HH33 1.0916 111.27 -120.15 111.24 1.0949
|
|
|
|
RESI SM101 -1.000 ! pentylcarbamic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HG1 HD1 HE1 HZ OQ1
|
|
ATOM HA2 HGA3 0.090 ! | | | | | | //
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--CG--CD--CE--NZ--CX
|
|
ATOM HA HGA3 0.090 ! | | | | | \
|
|
GROUP ! HA3 HB2 HG2 HD2 HE2 OQ2(-)
|
|
ATOM CB CG321 -0.180
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
GROUP
|
|
ATOM CG CG321 -0.180
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM HG2 HGA2 0.090
|
|
GROUP
|
|
ATOM CD CG321 -0.180
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
GROUP
|
|
ATOM CE CG321 -0.046
|
|
ATOM HE1 HGA2 0.090
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM NZ NG2S1 -0.660
|
|
ATOM HZ HGP1 0.191
|
|
ATOM CX CG2O3 0.777
|
|
ATOM OQ1 OG2D2 -0.721
|
|
ATOM OQ2 OG2D2 -0.721
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ HZ NZ CX
|
|
BOND CX OQ1 CX OQ2
|
|
IMPR CX OQ1 OQ2 NZ
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5282 111.80 -122.05 107.90 1.0962
|
|
IC HA2 HA3 *CA HA 1.0962 107.90 -116.04 107.87 1.0954
|
|
IC HA3 CA CB CG 1.0967 111.80 -179.89 113.02 1.5282
|
|
IC CG CA *CB HB1 1.5282 113.02 -121.58 109.65 1.0976
|
|
IC HB1 CA *CB HB2 1.0976 109.65 -116.52 109.58 1.0991
|
|
IC CA CB CG CD 1.5282 113.02 -178.92 113.55 1.5266
|
|
IC CD CB *CG HG1 1.5266 113.55 121.52 109.05 1.1001
|
|
IC HG1 CB *CG HG2 1.1001 109.05 115.88 108.97 1.1019
|
|
IC CB CG CD CE 1.5282 113.55 -178.81 112.85 1.5325
|
|
IC CE CG *CD HD1 1.5325 112.85 -119.99 110.01 1.0962
|
|
IC HD1 CG *CD HD2 1.0962 110.01 -118.10 109.56 1.1015
|
|
IC CG CD CE NZ 1.5266 112.85 -175.68 114.79 1.4513
|
|
IC NZ CD *CE HE1 1.4513 114.79 -122.43 109.55 1.1024
|
|
IC HE1 CD *CE HE2 1.1024 109.55 -117.91 108.91 1.0947
|
|
IC CD CE NZ CX 1.5325 114.79 65.30 117.13 1.4580
|
|
IC CX CE *NZ HZ 1.4580 117.13 -129.22 113.99 1.0183
|
|
IC CE NZ CX OQ1 1.4513 117.13 27.67 115.37 1.2670
|
|
IC OQ1 NZ *CX OQ2 1.2670 115.37 178.79 114.38 1.2671
|
|
|
|
RESI SM102 -1.000 ! (2E)-2-(methyliminiumyl)propanoate
|
|
GROUP
|
|
ATOM HE3 HGA3 0.090 ! H11 H12 H13
|
|
ATOM CE CG331 -0.111 ! \ | /
|
|
ATOM HE1 HGA3 0.090 ! HE1 C1 O2
|
|
ATOM HE2 HGA3 0.090 ! | __ | //
|
|
ATOM NZ NG2D1 -0.706 ! HE3--CE--NZ--CX1--CX2
|
|
ATOM CX1 CG2DC1 0.336 ! | \
|
|
ATOM C1 CG331 -0.356 ! HE2 O1(-)
|
|
ATOM H11 HGA3 0.090
|
|
ATOM H12 HGA3 0.090
|
|
ATOM H13 HGA3 0.090
|
|
ATOM CX2 CG2O3 0.777
|
|
ATOM O1 OG2D2 -0.740
|
|
ATOM O2 OG2D2 -0.740
|
|
|
|
BOND HE3 CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ CX1
|
|
BOND CX1 C1 CX1 CX2
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND CX2 O1 CX2 O2
|
|
IMPR CX1 CX2 C1 NZ
|
|
IMPR CX2 O2 O1 CX1
|
|
|
|
|
|
|
|
IC NZ HE3 *CE HE1 1.4562 108.50 127.07 108.21 1.0981
|
|
IC HE1 HE3 *CE HE2 1.0981 108.21 116.24 106.68 1.0958
|
|
IC HE3 CE NZ CX1 1.0970 108.50 122.13 118.74 1.2891
|
|
IC CE NZ CX1 CX2 1.4562 118.74 180.00 118.94 1.5796
|
|
IC CX2 NZ *CX1 C1 1.5796 118.94 180.00 125.19 1.5209
|
|
IC NZ CX1 C1 H11 1.2891 125.19 -60.08 111.68 1.0963
|
|
IC H11 CX1 *C1 H12 1.0963 111.68 120.32 111.65 1.0969
|
|
IC H11 CX1 *C1 H13 1.0963 111.68 -119.92 106.76 1.0869
|
|
IC NZ CX1 CX2 O1 1.2891 118.94 0.00 116.03 1.2438
|
|
IC O1 CX1 *CX2 O2 1.2438 116.03 180.00 113.52 1.2613
|
|
|
|
RESI SM103 0.000 ! 1-(2-aminophenyl)propan-1-one
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE1 HZ1
|
|
ATOM HA2 HGA3 0.090 ! | |
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 CE1--CZ1
|
|
ATOM HA HGA3 0.090 ! | | // \\
|
|
GROUP ! HA-CA--CB--CG--CD CH--HH
|
|
ATOM CB CG321 -0.190 ! | | || \ __ /
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 OG CE2--CZ2
|
|
ATOM HB2 HGA2 0.090 ! | |
|
|
ATOM CG CG2O5 0.310 ! HE22--NE2 HZ2
|
|
ATOM OG OG2D3 -0.390 ! |
|
|
ATOM CD CG2R61 0.011 ! HE21
|
|
ATOM CE2 CG2R61 0.156
|
|
ATOM NE2 NG2S3 -0.763
|
|
ATOM HE21 HGP4 0.343
|
|
ATOM HE22 HGP4 0.343
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CZ2 CG2R61 -0.115
|
|
ATOM HZ2 HGR61 0.115
|
|
ATOM CZ1 CG2R61 -0.115
|
|
ATOM HZ1 HGR61 0.115
|
|
ATOM CH CG2R61 -0.115
|
|
ATOM HH HGR61 0.115
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG OG CG CD
|
|
BOND CD CE2 CD CE1
|
|
BOND CE2 NE2 CE2 CZ2
|
|
BOND NE2 HE21 NE2 HE22
|
|
BOND CE1 HE1 CE1 CZ1
|
|
BOND CZ2 HZ2 CZ2 CH
|
|
BOND CZ1 HZ1 CZ1 CH
|
|
BOND CH HH
|
|
IMPR CG CD CB OG
|
|
IMPR NE2 HE22 HE21 CE2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5227 110.87 121.14 108.70 1.0930
|
|
IC HA2 HA3 *CA HA 1.0930 108.70 117.49 107.55 1.0917
|
|
IC HA3 CA CB CG 1.0917 110.87 -59.65 112.37 1.5220
|
|
IC CG CA *CB HB1 1.5220 112.37 -121.48 110.34 1.0973
|
|
IC HB1 CA *CB HB2 1.0973 110.34 -116.92 110.66 1.0965
|
|
IC CA CB CG CD 1.5227 112.37 177.21 119.28 1.4825
|
|
IC CD CB *CG OG 1.4825 119.28 -179.84 118.66 1.2423
|
|
IC CB CG CD CE2 1.5220 119.28 -177.03 121.32 1.4226
|
|
IC CE2 CG *CD CE1 1.4226 121.32 -175.98 119.91 1.4112
|
|
IC CG CD CE2 CZ2 1.4825 121.32 -177.87 118.45 1.4095
|
|
IC CZ2 CD *CE2 NE2 1.4095 118.45 -174.55 122.42 1.3795
|
|
IC CD CE2 NE2 HE21 1.4226 122.42 -160.45 115.66 1.0119
|
|
IC HE21 CE2 *NE2 HE22 1.0119 115.66 139.90 115.18 1.0141
|
|
IC CG CD CE1 CZ1 1.4825 119.91 177.65 121.98 1.3863
|
|
IC CZ1 CD *CE1 HE1 1.3863 121.98 179.00 119.36 1.0856
|
|
IC CD CE2 CZ2 CH 1.4226 118.45 2.08 121.60 1.3859
|
|
IC CH CE2 *CZ2 HZ2 1.3859 121.60 178.68 118.44 1.0895
|
|
IC CH CE1 *CZ1 HZ1 1.4001 119.09 -178.57 120.32 1.0870
|
|
IC CZ1 CZ2 *CH HH 1.4001 120.18 -178.64 119.49 1.0880
|
|
|
|
RESI SM104 0.000 ! propane-2-thiol
|
|
GROUP
|
|
ATOM H53 HGA3 0.090 ! HS6
|
|
ATOM C5 CG331 -0.270 ! |
|
|
ATOM H51 HGA3 0.090 ! H51 S6 H71
|
|
ATOM H52 HGA3 0.090 ! | | |
|
|
ATOM C6 CG311 0.075 ! H53--C5--C6--C7--H73
|
|
ATOM H6 HGA1 0.090 ! | | |
|
|
ATOM S6 SG311 -0.289 ! H52 H6 H72
|
|
ATOM HS6 HGP3 0.124
|
|
ATOM C7 CG331 -0.270
|
|
ATOM H71 HGA3 0.090
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
|
|
BOND H53 C5
|
|
BOND C5 H51 C5 H52 C5 C6
|
|
BOND C6 H6 C6 S6 C6 C7
|
|
BOND S6 HS6
|
|
BOND C7 H71 C7 H72 C7 H73
|
|
|
|
|
|
|
|
IC C6 H53 *C5 H51 1.5244 111.27 121.50 108.16 1.0953
|
|
IC H51 H53 *C5 H52 1.0953 108.16 116.93 108.70 1.0951
|
|
IC H53 C5 C6 S6 1.0921 111.27 55.17 111.79 1.8287
|
|
IC S6 C5 *C6 C7 1.8287 111.79 126.26 111.89 1.5244
|
|
IC S6 C5 *C6 H6 1.8287 111.79 -113.28 108.91 1.0962
|
|
IC C5 C6 S6 HS6 1.5244 111.79 63.20 95.77 1.3438
|
|
IC C5 C6 C7 H71 1.5244 111.89 57.94 110.21 1.0954
|
|
IC H71 C6 *C7 H72 1.0954 110.21 -119.25 110.50 1.0954
|
|
IC H71 C6 *C7 H73 1.0954 110.21 120.66 111.24 1.0926
|
|
|
|
RESI SM105 0.000 ! 2-methylpropane-2-thiol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HG11 HG12
|
|
ATOM HA2 HGA3 0.090 ! | /
|
|
ATOM CA CG331 -0.270 ! HA2 CG1--HG13
|
|
ATOM HA HGA3 0.090 ! | /
|
|
GROUP ! HA-CA--CB--SG3--HG3
|
|
ATOM CB CG301 0.107 ! | \
|
|
ATOM SG3 SG311 -0.279 ! HA3 CG2--HG23
|
|
ATOM HG3 HGP3 0.114 ! | \
|
|
ATOM CG2 CG331 -0.241 ! HG21 HG22
|
|
ATOM HG23 HGA3 0.090
|
|
ATOM HG21 HGA3 0.090
|
|
ATOM HG22 HGA3 0.090
|
|
ATOM CG1 CG331 -0.241
|
|
ATOM HG11 HGA3 0.090
|
|
ATOM HG12 HGA3 0.090
|
|
ATOM HG13 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB SG3 CB CG2 CB CG1
|
|
BOND SG3 HG3
|
|
BOND CG2 HG23 CG2 HG21 CG2 HG22
|
|
BOND CG1 HG11 CG1 HG12 CG1 HG13
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5280 111.08 120.23 108.39 1.0953
|
|
IC HA2 HA3 *CA HA 1.0953 108.39 117.41 108.56 1.0952
|
|
IC HA3 CA CB SG3 1.0935 111.08 -60.42 105.59 1.8388
|
|
IC SG3 CA *CB CG2 1.8388 105.59 -118.94 110.26 1.5274
|
|
IC SG3 CA *CB CG1 1.8388 105.59 118.92 110.23 1.5269
|
|
IC CA CB SG3 HG3 1.5280 105.59 179.98 96.27 1.3429
|
|
IC CA CB CG2 HG23 1.5280 110.26 -61.67 109.75 1.0961
|
|
IC HG23 CB *CG2 HG21 1.0961 109.75 120.10 110.88 1.0927
|
|
IC HG23 CB *CG2 HG22 1.0961 109.75 -119.43 111.18 1.0944
|
|
IC CA CB CG1 HG11 1.5280 110.23 61.64 109.84 1.0962
|
|
IC HG11 CB *CG1 HG12 1.0962 109.84 119.49 111.20 1.0945
|
|
IC HG11 CB *CG1 HG13 1.0962 109.84 -119.99 110.92 1.0935
|
|
|
|
RESI SM106 0.000 ! 2-methylpropanal
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD11 HD12
|
|
ATOM CB CG331 -0.270 ! | /
|
|
ATOM HB1 HGA3 0.090 ! HB1 CD1--HD13
|
|
ATOM HB2 HGA3 0.090 ! | /
|
|
GROUP ! HB3--CB--CG-HG
|
|
ATOM CG CG311 0.010 ! | \
|
|
ATOM HG HGA1 0.090 ! HB2 CD2=OE
|
|
ATOM CD1 CG331 -0.225 ! |
|
|
ATOM HD11 HGA3 0.090 ! HD2
|
|
ATOM HD12 HGA3 0.090
|
|
ATOM HD13 HGA3 0.090
|
|
ATOM CD2 CG2O4 0.158
|
|
ATOM HD2 HGR52 0.074
|
|
ATOM OE OG2D1 -0.377
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG CG CD1 CG CD2
|
|
BOND CD1 HD11 CD1 HD12 CD1 HD13
|
|
BOND CD2 HD2 CD2 OE
|
|
IMPR CD2 CG OE HD2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5221 111.12 121.79 108.73 1.0934
|
|
IC HB1 HB3 *CB HB2 1.0934 108.73 117.34 107.56 1.0925
|
|
IC HB3 CB CG CD2 1.0923 111.12 -56.85 111.58 1.5098
|
|
IC CD2 CB *CG CD1 1.5098 111.58 -122.96 112.66 1.5331
|
|
IC CD1 CB *CG HG 1.5331 112.66 -119.94 109.73 1.1015
|
|
IC CB CG CD1 HD11 1.5221 112.66 179.03 111.62 1.0950
|
|
IC HD11 CG *CD1 HD12 1.0950 111.62 -120.43 110.37 1.0949
|
|
IC HD11 CG *CD1 HD13 1.0950 111.62 120.09 110.37 1.0930
|
|
IC CB CG CD2 OE 1.5221 111.58 -1.21 124.78 1.2240
|
|
IC OE CG *CD2 HD2 1.2240 124.78 -179.25 115.01 1.1113
|
|
|
|
RESI SM107 0.000 ! 1-fluoro-2-methylpropane
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD11 HD12
|
|
ATOM CB CG331 -0.270 ! | /
|
|
ATOM HB2 HGA3 0.090 ! HB1 CD1--F1
|
|
ATOM HB1 HGA3 0.090 ! | /
|
|
GROUP ! HB3--CB--CG-HG
|
|
ATOM CG CG311 0.008 ! | \
|
|
ATOM HG HGA1 0.090 ! HB2 CD2--HD23
|
|
ATOM CD1 CG322 -0.171 ! | \
|
|
ATOM HD11 HGA6 0.141 ! HD21 HD22
|
|
ATOM HD12 HGA6 0.141
|
|
ATOM F1 FGA1 -0.209
|
|
ATOM CD2 CG331 -0.270
|
|
ATOM HD21 HGA3 0.090
|
|
ATOM HD22 HGA3 0.090
|
|
ATOM HD23 HGA3 0.090
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB CG
|
|
BOND CG HG CG CD1 CG CD2
|
|
BOND CD1 HD11 CD1 HD12 CD1 F1
|
|
BOND CD2 HD21 CD2 HD22 CD2 HD23
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB2 1.5272 110.59 122.46 107.95 1.0949
|
|
IC HB2 HB3 *CB HB1 1.0949 107.95 116.48 107.72 1.0959
|
|
IC HB3 CB CG CD1 1.0929 110.59 178.28 109.71 1.5157
|
|
IC CD1 CB *CG CD2 1.5157 109.71 123.23 111.84 1.5252
|
|
IC CD1 CB *CG HG 1.5157 109.71 -116.71 108.80 1.0981
|
|
IC CB CG CD1 F1 1.5272 109.71 -177.94 109.93 1.4021
|
|
IC F1 CG *CD1 HD11 1.4021 109.93 119.39 111.51 1.0949
|
|
IC HD11 CG *CD1 HD12 1.0949 111.51 121.58 110.84 1.0963
|
|
IC CB CG CD2 HD21 1.5272 111.84 -59.18 110.39 1.0965
|
|
IC HD21 CG *CD2 HD22 1.0965 110.39 119.58 110.90 1.0934
|
|
IC HD21 CG *CD2 HD23 1.0965 110.39 -119.84 110.75 1.0921
|
|
|
|
RESI SM108 0.000 ! 2,5-dimethyl-4-[(E)-(methylimino)methyl]pyridin-3-olate
|
|
GROUP
|
|
ATOM HE3 HGA3 0.090 !
|
|
ATOM CE CG331 0.030 ! H5P2 H5P1
|
|
ATOM HE1 HGA3 0.090 ! \ |
|
|
ATOM HE2 HGA3 0.090 ! C5P--H5P3
|
|
ATOM NZ NG2D1 -0.507 ! /
|
|
ATOM C4P CG2DC1 -0.032 ! /__
|
|
ATOM H4P HGA4 0.105 ! HE1 H4P C5--C6-H6
|
|
ATOM C4 CG2R61 0.234 ! | __ | / \
|
|
ATOM C3 CG2R61 0.050 ! HE3--CE--NZ--C4P--C4 N1
|
|
ATOM O3 OG311 -0.495 ! | \\ //
|
|
ATOM HO3 HGP1 0.382 ! HE2 C3--C2
|
|
ATOM C2 CG2R61 0.302 ! / \
|
|
ATOM C2P CG331 -0.270 ! HO3-O3 C2P-H2P1
|
|
ATOM H2P1 HGA3 0.090 ! / \
|
|
ATOM H2P2 HGA3 0.090 ! H2P2 H2P3
|
|
ATOM H2P3 HGA3 0.090
|
|
ATOM N1 NG2R60 -0.577
|
|
ATOM C6 CG2R61 0.074
|
|
ATOM H6 HGR62 0.099
|
|
ATOM C5 CG2R61 0.065
|
|
ATOM C5P CG331 -0.270
|
|
ATOM H5P1 HGA3 0.090
|
|
ATOM H5P2 HGA3 0.090
|
|
ATOM H5P3 HGA3 0.090
|
|
|
|
BOND HE3 CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ C4P
|
|
BOND C4P H4P C4P C4
|
|
BOND C4 C3 C4 C5
|
|
BOND C3 O3 C3 C2
|
|
BOND O3 HO3
|
|
BOND C2 C2P C2 N1
|
|
BOND C2P H2P1 C2P H2P2 C2P H2P3
|
|
BOND N1 C6
|
|
BOND C6 H6 C6 C5
|
|
BOND C5 C5P
|
|
BOND C5P H5P1 C5P H5P2 C5P H5P3
|
|
IMPR C4P C4 NZ H4P
|
|
|
|
|
|
|
|
IC NZ HE3 *CE HE1 1.4545 108.94 -118.05 107.81 1.0938
|
|
IC HE1 HE3 *CE HE2 1.0938 107.81 -118.57 109.23 1.0985
|
|
IC HE3 CE NZ C4P 1.0930 108.94 121.34 117.85 1.2922
|
|
IC CE NZ C4P C4 1.4545 117.85 180.00 121.90 1.4594
|
|
IC C4 NZ *C4P H4P 1.4594 121.90 180.00 120.34 1.0989
|
|
IC NZ C4P C4 C3 1.2922 121.90 0.00 120.82 1.4123
|
|
IC C3 C4P *C4 C5 1.4123 120.82 180.00 121.14 1.4150
|
|
IC C4P C4 C3 C2 1.4594 120.82 180.00 119.68 1.4119
|
|
IC C2 C4 *C3 O3 1.4119 119.68 -179.95 123.39 1.3510
|
|
IC C4 C3 O3 HO3 1.4123 123.39 -0.04 106.62 0.9998
|
|
IC C4 C3 C2 N1 1.4123 119.68 0.00 121.75 1.3399
|
|
IC N1 C3 *C2 C2P 1.3399 121.75 180.00 119.64 1.4991
|
|
IC C3 C2 C2P H2P1 1.4119 119.64 180.00 108.92 1.0912
|
|
IC H2P1 C2 *C2P H2P2 1.0912 108.92 -120.72 110.83 1.0940
|
|
IC H2P1 C2 *C2P H2P3 1.0912 108.92 120.72 110.83 1.0940
|
|
IC C3 C2 N1 C6 1.4119 121.75 0.00 118.30 1.3496
|
|
IC C5 N1 *C6 H6 1.3912 124.68 180.00 115.40 1.0895
|
|
IC C6 C4 *C5 C5P 1.3912 117.56 180.00 122.61 1.5069
|
|
IC C4 C5 C5P H5P1 1.4150 122.61 -60.60 112.01 1.0944
|
|
IC H5P1 C5 *C5P H5P2 1.0944 112.01 121.30 112.03 1.0948
|
|
IC H5P1 C5 *C5P H5P3 1.0944 112.01 -119.34 109.72 1.0938
|
|
|
|
RESI SM109 -1.000 ! 3-methylbutanoic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HG11 OE1
|
|
ATOM HA2 HGA3 0.090 ! | | | //
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--CG1--CD
|
|
ATOM HA HGA3 0.090 ! | | | \
|
|
ATOM CB CG311 -0.090 ! HA3 | HG12 OE2(-)
|
|
ATOM HB HGA1 0.090 ! |
|
|
ATOM CG2 CG331 -0.270 ! CG2-HG23
|
|
ATOM HG21 HGA3 0.090 ! / \
|
|
ATOM HG22 HGA3 0.090 ! HG21 HG22
|
|
ATOM HG23 HGA3 0.090
|
|
ATOM CG1 CG321 -0.404
|
|
ATOM HG12 HGA2 0.090
|
|
ATOM HG11 HGA2 0.090
|
|
ATOM CD CG2O3 0.694
|
|
ATOM OE1 OG2D2 -0.735
|
|
ATOM OE2 OG2D2 -0.735
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB CG2 CB CG1
|
|
BOND CG2 HG21 CG2 HG22 CG2 HG23
|
|
BOND CG1 HG12 CG1 HG11 CG1 CD
|
|
BOND CD OE1 CD OE2
|
|
IMPR CD OE2 OE1 CG1
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5301 110.60 122.10 107.73 1.0989
|
|
IC HA2 HA3 *CA HA 1.0989 107.73 116.37 107.73 1.0974
|
|
IC HA3 CA CB CG1 1.0982 110.60 -61.23 111.44 1.5274
|
|
IC CG1 CA *CB CG2 1.5274 111.44 123.55 110.61 1.5281
|
|
IC CG2 CA *CB HB 1.5281 110.61 118.70 109.28 1.0968
|
|
IC CA CB CG2 HG21 1.5301 110.61 -62.72 110.35 1.0996
|
|
IC HG21 CB *CG2 HG22 1.0996 110.35 119.88 111.31 1.0990
|
|
IC HG21 CB *CG2 HG23 1.0996 110.35 -119.60 110.11 1.0940
|
|
IC CA CB CG1 CD 1.5301 111.44 -173.82 113.80 1.5560
|
|
IC CD CB *CG1 HG12 1.5560 113.80 -122.51 110.40 1.0992
|
|
IC HG12 CB *CG1 HG11 1.0992 110.40 -117.70 109.22 1.1015
|
|
IC CB CG1 CD OE1 1.5274 113.80 39.25 115.43 1.2718
|
|
IC OE1 CG1 *CD OE2 1.2718 115.43 178.83 115.90 1.2703
|
|
|
|
RESI SM110 0.000 ! 2-methylpropanal
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HG11
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HA3 CG1=OG1
|
|
ATOM HA HGA3 0.090 ! | /
|
|
ATOM CB CG311 0.044 ! HA-CA--CB-HB
|
|
ATOM HB HGA1 0.090 ! | \
|
|
ATOM CG1 CG2O4 0.140 ! HA2 CG2--HG21
|
|
ATOM HG11 HGR52 0.088 ! / \
|
|
ATOM OG1 OG2D1 -0.391 ! HG23 HG22
|
|
ATOM CG2 CG331 -0.241
|
|
ATOM HG21 HGA3 0.090
|
|
ATOM HG22 HGA3 0.090
|
|
ATOM HG23 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB CG1 CB CG2
|
|
BOND CG1 HG11 CG1 OG1
|
|
BOND CG2 HG21 CG2 HG22 CG2 HG23
|
|
IMPR CG1 CB OG1 HG11
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5309 110.28 121.99 108.20 1.0946
|
|
IC HA2 HA3 *CA HA 1.0946 108.20 116.89 107.89 1.0951
|
|
IC HA3 CA CB CG1 1.0939 110.28 -178.88 109.27 1.5084
|
|
IC CG1 CA *CB CG2 1.5084 109.27 120.86 111.35 1.5314
|
|
IC CG1 CA *CB HB 1.5084 109.27 -116.84 110.06 1.0949
|
|
IC CA CB CG1 OG1 1.5309 109.27 -118.92 125.07 1.2236
|
|
IC OG1 CB *CG1 HG11 1.2236 125.07 -179.93 114.46 1.1140
|
|
IC CA CB CG2 HG21 1.5309 111.35 178.23 111.34 1.0934
|
|
IC HG21 CB *CG2 HG22 1.0934 111.34 120.44 110.71 1.0960
|
|
IC HG21 CB *CG2 HG23 1.0934 111.34 -120.26 110.28 1.0935
|
|
|
|
RESI SM111 0.000 ! (2S)-N-methyl-2-(methylsulfanyl)propanamide
|
|
GROUP
|
|
ATOM HE3 HGA3 0.090 ! HE1 HZ O33 H21 H191
|
|
ATOM CE CG331 -0.110 ! | | || | |
|
|
ATOM HE1 HGA3 0.090 ! HE3--CE--NZ--C23--C21--S20--C19--H193
|
|
ATOM HE2 HGA3 0.090 ! | | |
|
|
ATOM NZ NG2S1 -0.470 ! HE2 C22-H221 H192
|
|
ATOM HZ HGP1 0.310 ! / \
|
|
ATOM C23 CG2O1 0.510 ! H222 H223
|
|
ATOM O33 OG2D1 -0.510
|
|
GROUP
|
|
ATOM C21 CG311 -0.040
|
|
ATOM H21 HGA1 0.090
|
|
ATOM C22 CG331 -0.270
|
|
ATOM H221 HGA3 0.090
|
|
ATOM H222 HGA3 0.090
|
|
ATOM H223 HGA3 0.090
|
|
ATOM S20 SG311 -0.100
|
|
ATOM C19 CG331 -0.220
|
|
ATOM H191 HGA3 0.090
|
|
ATOM H192 HGA3 0.090
|
|
ATOM H193 HGA3 0.090
|
|
|
|
BOND HE3 CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ HZ NZ C23
|
|
BOND C23 O33 C23 C21
|
|
BOND C21 H21 C21 C22 C21 S20
|
|
BOND C22 H221 C22 H222 C22 H223
|
|
BOND S20 C19
|
|
BOND C19 H191 C19 H192 C19 H193
|
|
IMPR C23 C21 NZ O33
|
|
|
|
|
|
|
|
IC NZ HE3 *CE HE1 1.4520 111.99 121.24 109.27 1.0910
|
|
IC HE1 HE3 *CE HE2 1.0910 109.27 119.54 108.43 1.0898
|
|
IC HE3 CE NZ C23 1.0957 111.99 -83.08 120.83 1.3667
|
|
IC C23 CE *NZ HZ 1.3667 120.83 165.96 118.88 1.0111
|
|
IC CE NZ C23 C21 1.4520 120.83 176.55 114.81 1.5244
|
|
IC C21 NZ *C23 O33 1.5244 114.81 178.52 122.60 1.2319
|
|
IC NZ C23 C21 S20 1.3667 114.81 104.15 110.69 1.8214
|
|
IC S20 C23 *C21 C22 1.8214 110.69 119.41 109.73 1.5257
|
|
IC C22 C23 *C21 H21 1.5257 109.73 121.16 110.28 1.0986
|
|
IC C23 C21 C22 H221 1.5244 109.73 -177.44 110.75 1.0935
|
|
IC H221 C21 *C22 H222 1.0935 110.75 120.99 109.50 1.0901
|
|
IC H221 C21 *C22 H223 1.0935 110.75 -120.10 109.94 1.0937
|
|
IC C23 C21 S20 C19 1.5244 110.69 -60.29 100.19 1.8075
|
|
IC C21 S20 C19 H191 1.8214 100.19 65.75 111.74 1.0911
|
|
IC H191 S20 *C19 H192 1.0911 111.74 -123.08 111.38 1.0934
|
|
IC H191 S20 *C19 H193 1.0911 111.74 118.80 106.82 1.0924
|
|
|
|
RESI SM112 0.000 ! (ethylsulfanyl)methanol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HD1 HE
|
|
ATOM HA2 HGA3 0.090 ! | | | /
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--CD--OE
|
|
ATOM HA HGA3 0.090 ! | | |
|
|
ATOM CB CG321 -0.048 ! HA3 HB2 HD2
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.211
|
|
ATOM CD CG321 0.073
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM OE OG311 -0.572
|
|
ATOM HE HGP1 0.398
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD HD1 CD HD2 CD OE
|
|
BOND OE HE
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5228 110.01 -121.58 108.11 1.0940
|
|
IC HA2 HA3 *CA HA 1.0940 108.11 -117.04 108.19 1.0929
|
|
IC HA3 CA CB SG 1.0929 110.01 -179.95 109.88 1.8167
|
|
IC SG CA *CB HB1 1.8167 109.88 120.51 110.38 1.0947
|
|
IC HB1 CA *CB HB2 1.0947 110.38 120.19 110.81 1.0922
|
|
IC CA CB SG CD 1.5228 109.88 -175.79 98.60 1.7948
|
|
IC CB SG CD OE 1.8167 98.60 64.91 109.43 1.4254
|
|
IC OE SG *CD HD1 1.4254 109.43 -121.92 109.75 1.0978
|
|
IC HD1 SG *CD HD2 1.0978 109.75 -117.29 106.26 1.0985
|
|
IC SG CD OE HE 1.7948 109.43 -169.20 107.14 0.9735
|
|
|
|
RESI SM113 0.000 ! (R)-(2,2-dimethylpropyl)(methyl)-lambda3-sulfanol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HG11 HG12
|
|
ATOM HA2 HGA3 0.090 ! \ /
|
|
ATOM CA CG331 -0.270 ! CG1-HG13
|
|
ATOM HA HGA3 0.090 ! |
|
|
ATOM CB CG301 -0.000 ! HA2 | HG1 OE HE1
|
|
ATOM CG1 CG331 -0.270 ! | | | || |
|
|
ATOM HG13 HGA3 0.090 ! HA-CA--CB--CG--SD--CE--HE3
|
|
ATOM HG11 HGA3 0.090 ! | | | |
|
|
ATOM HG12 HGA3 0.090 ! HA3 | HG2 HE2
|
|
ATOM CG2 CG331 -0.270 ! |
|
|
ATOM HG21 HGA3 0.090 ! CG2-HG21
|
|
ATOM HG22 HGA3 0.090 ! / \
|
|
ATOM HG23 HGA3 0.090 ! HG22 HG23
|
|
ATOM CG CG321 -0.041
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM SD SG3O3 0.261
|
|
ATOM OE OG2P1 -0.505
|
|
ATOM CE CG331 -0.165
|
|
ATOM HE1 HGA3 0.090
|
|
ATOM HE2 HGA3 0.090
|
|
ATOM HE3 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB CG1 CB CG2 CB CG
|
|
BOND CG1 HG13 CG1 HG11 CG1 HG12
|
|
BOND CG2 HG21 CG2 HG22 CG2 HG23
|
|
BOND CG HG1 CG HG2 CG SD
|
|
BOND SD OE SD CE
|
|
BOND CE HE1 CE HE2 CE HE3
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5321 110.95 120.81 107.91 1.0948
|
|
IC HA2 HA3 *CA HA 1.0948 107.91 116.76 108.26 1.0954
|
|
IC HA3 CA CB CG 1.0962 110.95 -58.00 106.99 1.5358
|
|
IC CG CA *CB CG1 1.5358 106.99 119.91 109.16 1.5313
|
|
IC CG1 CA *CB CG2 1.5313 109.16 120.09 109.07 1.5315
|
|
IC CA CB CG1 HG13 1.5321 109.16 -57.53 110.49 1.0953
|
|
IC HG13 CB *CG1 HG11 1.0953 110.49 119.00 109.78 1.0955
|
|
IC HG13 CB *CG1 HG12 1.0953 110.49 -119.88 111.48 1.0913
|
|
IC CA CB CG2 HG21 1.5321 109.07 64.00 111.27 1.0956
|
|
IC HG21 CB *CG2 HG22 1.0956 111.27 121.16 111.72 1.0940
|
|
IC HG21 CB *CG2 HG23 1.0956 111.27 -119.51 109.78 1.0947
|
|
IC CA CB CG SD 1.5321 106.99 -170.00 114.79 1.8204
|
|
IC SD CB *CG HG1 1.8204 114.79 118.69 109.83 1.0994
|
|
IC HG1 CB *CG HG2 1.0994 109.83 119.70 110.12 1.0981
|
|
IC CB CG SD OE 1.5358 114.79 -69.22 108.88 1.5168
|
|
IC OE CG *SD CE 1.5168 108.88 -109.80 95.26 1.8101
|
|
IC CG SD CE HE1 1.8204 95.26 59.38 109.34 1.0930
|
|
IC HE1 SD *CE HE2 1.0930 109.34 118.25 107.00 1.0922
|
|
IC HE1 SD *CE HE3 1.0930 109.34 -122.34 110.41 1.0928
|
|
|
|
RESI SM116 -1.000 ! (2E)-2-(ethylimino)propanoate
|
|
GROUP
|
|
ATOM HD3 HGA3 0.090 ! H11 H12
|
|
ATOM CD CG331 -0.270 ! \ /
|
|
ATOM HD1 HGA3 0.090 ! HD1 HE1 C1-H13 O1
|
|
ATOM HD2 HGA3 0.090 ! | | __ | //
|
|
ATOM CE CG321 -0.019 ! HD3--CD--CE--NZ--CX1--CX2
|
|
ATOM HE1 HGA2 0.090 ! | | \
|
|
ATOM HE2 HGA2 0.090 ! HD2 HE2 O2(-)
|
|
ATOM NZ NG2D1 -0.693
|
|
ATOM CX1 CG2DC1 0.340
|
|
ATOM C1 CG331 -0.341
|
|
ATOM H11 HGA3 0.090
|
|
ATOM H12 HGA3 0.090
|
|
ATOM H13 HGA3 0.090
|
|
ATOM CX2 CG2O3 0.761
|
|
ATOM O1 OG2D2 -0.749
|
|
ATOM O2 OG2D2 -0.749
|
|
|
|
BOND HD3 CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ CX1
|
|
BOND CX1 C1 CX1 CX2
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND CX2 O1 CX2 O2
|
|
IMPR CX1 CX2 C1 NZ
|
|
IMPR CX2 O2 O1 CX1
|
|
|
|
|
|
|
|
IC CE HD3 *CD HD1 1.5226 111.37 -121.28 108.78 1.0945
|
|
IC HD1 HD3 *CD HD2 1.0945 108.78 -117.26 108.91 1.0937
|
|
IC HD3 CD CE NZ 1.0979 111.37 179.24 109.35 1.4617
|
|
IC NZ CD *CE HE1 1.4617 109.35 -120.96 109.39 1.1033
|
|
IC HE1 CD *CE HE2 1.1033 109.39 -116.65 109.57 1.1026
|
|
IC CD CE NZ CX1 1.5226 109.35 173.23 117.62 1.2942
|
|
IC CE NZ CX1 CX2 1.4617 117.62 -176.29 120.54 1.5262
|
|
IC CX2 NZ *CX1 C1 1.5262 120.54 176.28 124.24 1.5167
|
|
IC NZ CX1 C1 H11 1.2942 124.24 171.70 109.94 1.0923
|
|
IC H11 CX1 *C1 H12 1.0923 109.94 118.98 110.62 1.0983
|
|
IC H11 CX1 *C1 H13 1.0923 109.94 -121.40 111.10 1.0970
|
|
IC NZ CX1 CX2 O1 1.2942 120.54 -69.99 117.51 1.2627
|
|
IC O1 CX1 *CX2 O2 1.2627 117.51 -177.20 111.98 1.2733
|
|
|
|
RESI SM117 -1.000 ! 3-(ethylsulfanyl)-3-oxopropanoic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 OAC HG1 OAB
|
|
ATOM HA2 HGA3 0.090 ! | | || | //
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SAI-CAK--CAG--CAJ
|
|
ATOM HA HGA3 0.090 ! | | | \
|
|
ATOM CB CG321 -0.172 ! HA3 HB2 HG2 OAE(-)
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SAI SG311 -0.202
|
|
ATOM CAK CG2O2 0.712
|
|
ATOM OAC OG2D1 -0.485
|
|
ATOM CAG CG321 -0.454
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM CAJ CG2O3 0.569
|
|
ATOM OAE OG2D2 -0.664
|
|
ATOM OAB OG2D2 -0.664
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SAI
|
|
BOND SAI CAK
|
|
BOND CAK OAC CAK CAG
|
|
BOND CAG HG1 CAG HG2 CAG CAJ
|
|
BOND CAJ OAE CAJ OAB
|
|
IMPR CAK CAG OAC SAI
|
|
IMPR CAJ OAB OAE CAG
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5258 110.76 -120.82 107.71 1.0933
|
|
IC HA2 HA3 *CA HA 1.0933 107.71 -118.15 108.63 1.0974
|
|
IC HA3 CA CB SAI 1.0948 110.76 -63.20 111.96 1.8132
|
|
IC SAI CA *CB HB1 1.8132 111.96 119.24 111.57 1.0960
|
|
IC HB1 CA *CB HB2 1.0960 111.57 121.08 110.84 1.0936
|
|
IC CA CB SAI CAK 1.5258 111.96 -79.08 98.18 1.8098
|
|
IC CB SAI CAK CAG 1.8132 98.18 161.66 113.65 1.4894
|
|
IC CAG SAI *CAK OAC 1.4894 113.65 -178.08 121.08 1.2269
|
|
IC SAI CAK CAG CAJ 1.8098 113.65 -89.70 110.75 1.5911
|
|
IC CAJ CAK *CAG HG1 1.5911 110.75 120.59 111.60 1.0951
|
|
IC HG1 CAK *CAG HG2 1.0951 111.60 120.78 109.01 1.0956
|
|
IC CAK CAG CAJ OAE 1.4894 110.75 175.91 113.00 1.2610
|
|
IC OAE CAG *CAJ OAB 1.2610 113.00 179.35 115.74 1.2618
|
|
|
|
RESI SM118 0.000 ! 2,3-Dimethyl-5-methylideneimidazol-4-one
|
|
GROUP
|
|
ATOM HA1 HGA3 0.090 ! HB21
|
|
ATOM HA2 HGA3 0.090 ! /
|
|
ATOM CA CG331 -0.070 ! CB2--HB22
|
|
ATOM HA HGA3 0.090 ! //
|
|
ATOM C1 CG2R53 0.233 ! HA2 N2--CA2
|
|
ATOM N2 NG2R50 -0.679 ! | // |
|
|
ATOM N3 NG2R51 -0.080 ! HA--CA--C1 |
|
|
ATOM C2 CG2R53 0.407 ! | \ |
|
|
ATOM O2 OG2D1 -0.489 ! HA3 N3---C2=O2
|
|
ATOM CA2 CG251O 0.466 ! |
|
|
ATOM CB2 CG2DC3 -0.593 ! |
|
|
ATOM HB21 HGA5 0.230 ! |
|
|
ATOM HB22 HGA5 0.230 ! HA31-CA3-HA32
|
|
ATOM CA3 CG331 -0.195 ! |
|
|
ATOM HA31 HGA3 0.090 ! HA33
|
|
ATOM HA32 HGA3 0.090
|
|
ATOM HA33 HGA3 0.090
|
|
|
|
BOND HA1 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA C1
|
|
BOND C1 N2 C1 N3
|
|
BOND N2 CA2
|
|
BOND N3 C2 N3 CA3
|
|
BOND C2 O2 C2 CA2
|
|
BOND CA2 CB2
|
|
BOND CB2 HB21 CB2 HB22
|
|
BOND CA3 HA31 CA3 HA32 CA3 HA33
|
|
IMPR C2 CA2 N3 O2
|
|
|
|
|
|
|
|
IC C1 HA1 *CA HA2 1.4882 111.04 -119.44 109.27 1.0898
|
|
IC HA2 HA1 *CA HA 1.0898 109.27 -118.73 107.84 1.0952
|
|
IC HA1 CA C1 N3 1.0949 111.04 60.00 120.72 1.3962
|
|
IC N3 CA *C1 N2 1.3962 120.72 180.00 124.59 1.3050
|
|
IC CA C1 N3 C2 1.4882 120.72 180.00 108.14 1.3963
|
|
IC C2 C1 *N3 CA3 1.3963 108.14 180.00 128.46 1.4483
|
|
IC C1 N3 C2 CA2 1.3962 108.14 0.00 102.32 1.4952
|
|
IC CA2 N3 *C2 O2 1.4952 102.32 180.00 126.60 1.2267
|
|
IC N2 C2 *CA2 CB2 1.4107 109.94 180.00 124.28 1.3432
|
|
IC C2 CA2 CB2 HB21 1.4952 124.28 0.00 119.61 1.0850
|
|
IC HB21 CA2 *CB2 HB22 1.0850 119.61 180.00 120.99 1.0841
|
|
IC C1 N3 CA3 HA31 1.3962 128.46 61.09 111.15 1.0938
|
|
IC HA31 N3 *CA3 HA32 1.0938 111.15 118.91 106.34 1.0914
|
|
IC HA31 N3 *CA3 HA33 1.0938 111.15 -122.18 111.15 1.0938
|
|
|
|
RESI SM121 0.000 ! (ethylsulfanyl)methanol
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HG1 HE1
|
|
ATOM CB CG331 -0.270 ! | | |
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB--CG--SD--CE--OZ-HZ
|
|
ATOM HB2 HGA3 0.090 ! | | |
|
|
ATOM CG CG321 -0.035 ! HB2 HG2 HE2
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM SD SG311 -0.240
|
|
ATOM CE CG321 0.091
|
|
ATOM HE1 HGA2 0.090
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM OZ OG311 -0.574
|
|
ATOM HZ HGP1 0.398
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG SD
|
|
BOND SD CE
|
|
BOND CE HE1 CE HE2 CE OZ
|
|
BOND OZ HZ
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5238 110.00 121.31 108.22 1.0929
|
|
IC HB1 HB3 *CB HB2 1.0929 108.22 117.06 108.14 1.0928
|
|
IC HB3 CB CG SD 1.0937 110.00 -179.97 109.87 1.8161
|
|
IC SD CB *CG HG1 1.8161 109.87 120.44 110.37 1.0946
|
|
IC HG1 CB *CG HG2 1.0946 110.37 120.23 110.82 1.0922
|
|
IC CB CG SD CE 1.5238 109.87 -175.81 98.60 1.7944
|
|
IC CG SD CE OZ 1.8161 98.60 64.87 109.41 1.4262
|
|
IC OZ SD *CE HE1 1.4262 109.41 120.78 106.35 1.0970
|
|
IC HE1 SD *CE HE2 1.0970 106.35 117.39 109.77 1.0980
|
|
IC SD CE OZ HZ 1.7944 109.41 -169.15 107.18 0.9739
|
|
|
|
RESI SM122 1.000 ! 5-ethyl-1-methyl-2,3-dihydro-1H-imidazole
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! CM1 CM2
|
|
ATOM HA2 HGA3 0.090 ! \ /
|
|
ATOM CA CG331 -0.270 ! CM3-CM HE1
|
|
ATOM HA HGA3 0.090 ! | /
|
|
GROUP ! HA2 HB1 ND1--CE1
|
|
ATOM CB CG321 -0.020 ! | | / ||
|
|
ATOM HB1 HGA2 0.090 ! HA-CA--CB--CG ||
|
|
ATOM HB2 HGA2 0.090 ! | | \\ ||
|
|
ATOM CG CG2R51 0.163 ! HA3 HB2 CD2--NE2(+)
|
|
ATOM ND1 NG2R52 -0.446 ! | \
|
|
ATOM CM CG334 0.173 ! HD2 HE2
|
|
ATOM HM1 HGA3 0.090
|
|
ATOM HM2 HGA3 0.090
|
|
ATOM HM3 HGA3 0.090
|
|
ATOM CD2 CG2R51 0.089
|
|
ATOM HD2 HGR52 0.169
|
|
ATOM CE1 CG2R53 0.323
|
|
ATOM HE1 HGR53 0.192
|
|
ATOM NE2 NG2R52 -0.535
|
|
ATOM HE2 HGP2 0.442
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG ND1 CG CD2
|
|
BOND ND1 CM ND1 CE1
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND CE1 HE1 CE1 NE2
|
|
BOND NE2 HE2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5342 109.83 -120.90 108.28 1.0921
|
|
IC HA2 HA3 *CA HA 1.0921 108.28 -116.82 107.87 1.0927
|
|
IC HA3 CA CB CG 1.0924 109.83 -178.87 112.93 1.4927
|
|
IC CG CA *CB HB1 1.4927 112.93 119.87 109.83 1.0945
|
|
IC HB1 CA *CB HB2 1.0945 109.83 116.88 110.73 1.0954
|
|
IC CA CB CG ND1 1.5342 112.93 -82.14 123.81 1.3881
|
|
IC ND1 CB *CG CD2 1.3881 123.81 176.27 130.29 1.3773
|
|
IC CB CG ND1 CE1 1.4927 123.81 177.37 109.91 1.3414
|
|
IC CE1 CG *ND1 CM 1.3414 109.91 177.77 125.73 1.4697
|
|
IC CG ND1 CM HM1 1.3881 125.73 -61.99 109.28 1.0901
|
|
IC HM1 ND1 *CM HM2 1.0901 109.28 120.98 109.30 1.0900
|
|
IC HM1 ND1 *CM HM3 1.0901 109.28 -119.59 108.39 1.0887
|
|
IC CB CG CD2 NE2 1.4927 130.29 -177.05 107.17 1.3729
|
|
IC NE2 CG *CD2 HD2 1.3729 107.17 -179.60 130.51 1.0809
|
|
IC NE2 ND1 *CE1 HE1 1.3417 107.29 179.52 126.35 1.0801
|
|
IC CE1 CD2 *NE2 HE2 1.3417 109.81 -179.83 125.73 1.0173
|
|
|
|
RESI SM123 0.000 ! 5-ethyl-1-methyl-1H-imidazole
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HM1 HM2
|
|
ATOM HA2 HGA3 0.090 ! \ /
|
|
ATOM CA CG331 -0.270 ! HM3-CM HE1
|
|
ATOM HA HGA3 0.090 ! | /
|
|
ATOM CB CG321 -0.041 ! HA3 HB1 ND1--CE1
|
|
ATOM HB1 HGA2 0.090 ! | | / ||
|
|
ATOM HB2 HGA2 0.090 ! HA-CA--CB--CG ||
|
|
ATOM CG CG2R51 -0.306 ! | | \\ ||
|
|
ATOM ND1 NG2R51 -0.038 ! HA2 HB2 CD2--NE2
|
|
ATOM CM CG331 -0.044 ! |
|
|
ATOM HM1 HGA3 0.090 ! HD2
|
|
ATOM HM2 HGA3 0.090
|
|
ATOM HM3 HGA3 0.090
|
|
ATOM CD2 CG2R51 0.218
|
|
ATOM HD2 HGR52 0.102
|
|
ATOM CE1 CG2R53 0.240
|
|
ATOM HE1 HGR52 0.097
|
|
ATOM NE2 NG2R50 -0.678
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG ND1 CG CD2
|
|
BOND ND1 CM ND1 CE1
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND CE1 HE1 CE1 NE2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5331 110.94 -121.00 108.51 1.0937
|
|
IC HA2 HA3 *CA HA 1.0937 108.51 -116.61 108.02 1.0928
|
|
IC HA3 CA CB CG 1.0938 110.94 -178.26 113.36 1.4937
|
|
IC CG CA *CB HB1 1.4937 113.36 119.93 109.40 1.0952
|
|
IC HB1 CA *CB HB2 1.0952 109.40 116.13 109.96 1.0976
|
|
IC CA CB CG ND1 1.5331 113.36 -79.63 123.69 1.3827
|
|
IC ND1 CB *CG CD2 1.3827 123.69 175.83 131.70 1.3834
|
|
IC CB CG ND1 CE1 1.4937 123.69 177.32 107.18 1.3680
|
|
IC CE1 CG *ND1 CM 1.3680 107.18 176.88 126.94 1.4518
|
|
IC CG ND1 CM HM1 1.3827 126.94 -58.44 110.56 1.0932
|
|
IC HM1 ND1 *CM HM2 1.0932 110.56 121.42 110.95 1.0924
|
|
IC HM1 ND1 *CM HM3 1.0932 110.56 -119.15 108.26 1.0908
|
|
IC CB CG CD2 NE2 1.4937 131.70 -176.85 111.60 1.3742
|
|
IC NE2 CG *CD2 HD2 1.3742 111.60 -179.61 127.14 1.0829
|
|
IC NE2 ND1 *CE1 HE1 1.3252 112.28 179.69 121.82 1.0836
|
|
|
|
RESI SM124 1.000 ! methyl(pentyl)amine
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HCM1 HCM2
|
|
ATOM HA2 HGA3 0.090 ! \ /
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 HG1 HD1 HE1 CM-HCM3
|
|
ATOM HA HGA3 0.090 ! | | | | | (+)/
|
|
ATOM CB CG321 -0.180 ! HA-CA--CB--CG--CD--CE--NZ--HZ1
|
|
ATOM HB1 HGA2 0.090 ! | | | | | \
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 HG2 HD2 HE2 HZ2
|
|
ATOM CG CG321 -0.180
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM CD CG321 -0.123
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM CE CG324 0.178
|
|
ATOM HE1 HGA2 0.090
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM NZ NG3P2 -0.472
|
|
ATOM HZ1 HGP2 0.337
|
|
ATOM HZ2 HGP2 0.337
|
|
ATOM CM CG334 0.113
|
|
ATOM HCM1 HGA3 0.090
|
|
ATOM HCM3 HGA3 0.090
|
|
ATOM HCM2 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ HZ1 NZ HZ2 NZ CM
|
|
BOND CM HCM1 CM HCM3 CM HCM2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5260 110.87 -121.77 107.85 1.0937
|
|
IC HA2 HA3 *CA HA 1.0937 107.85 -116.45 107.85 1.0937
|
|
IC HA3 CA CB CG 1.0927 110.87 180.00 112.13 1.5283
|
|
IC CG CA *CB HB1 1.5283 112.13 -121.57 109.76 1.0962
|
|
IC HB1 CA *CB HB2 1.0962 109.76 -116.86 109.76 1.0962
|
|
IC CA CB CG CD 1.5260 112.13 180.00 112.22 1.5315
|
|
IC CD CB *CG HG1 1.5315 112.22 -121.66 109.39 1.0972
|
|
IC HG1 CB *CG HG2 1.0972 109.39 -116.69 109.39 1.0972
|
|
IC CB CG CD CE 1.5283 112.22 180.00 111.05 1.5183
|
|
IC CE CG *CD HD1 1.5183 111.05 121.39 109.25 1.0981
|
|
IC HD1 CG *CD HD2 1.0981 109.25 117.16 109.28 1.0978
|
|
IC CG CD CE NZ 1.5315 111.05 180.00 111.08 1.5129
|
|
IC NZ CD *CE HE1 1.5129 111.08 -118.68 112.04 1.0932
|
|
IC HE1 CD *CE HE2 1.0932 112.04 -122.62 112.06 1.0924
|
|
IC CD CE NZ CM 1.5183 111.08 180.00 114.66 1.5013
|
|
IC CM CE *NZ HZ1 1.5013 114.66 122.85 108.59 1.0286
|
|
IC HZ1 CE *NZ HZ2 1.0286 108.59 114.25 108.61 1.0292
|
|
IC CE NZ CM HCM1 1.5129 114.66 -59.84 108.24 1.0886
|
|
IC HCM1 NZ *CM HCM3 1.0886 108.24 119.62 108.28 1.0884
|
|
IC HCM1 NZ *CM HCM2 1.0886 108.24 -120.16 108.98 1.0895
|
|
|
|
RESI SM125 -2.000 ! (4-ethyl-1H-imidazol-1-yl)phosphonic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE1
|
|
ATOM HA2 HGA3 0.090 ! __ /
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 ND1--CE1
|
|
ATOM HA HGA3 0.090 ! | | / |
|
|
GROUP ! HA-CA--CB--CG |
|
|
ATOM CB CG321 -0.205 ! | | \\ |
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 CD2--NE2
|
|
ATOM HB2 HGA2 0.090 ! | \
|
|
ATOM CG CG2R51 0.160 ! HD2 P=O3P
|
|
ATOM ND1 NG2R50 -0.886 ! / \
|
|
ATOM CD2 CG2R51 -0.121 ! (-)O1P O2P(-)
|
|
ATOM HD2 HGR52 0.159
|
|
ATOM CE1 CG2R53 0.268
|
|
ATOM HE1 HGR52 0.181
|
|
ATOM NE2 NG2R51 -0.314
|
|
ATOM P PG2 1.539
|
|
ATOM O1P OG2P1 -0.987
|
|
ATOM O2P OG2P1 -0.987
|
|
ATOM O3P OG2P1 -0.987
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG ND1 CG CD2
|
|
BOND ND1 CE1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND CE1 HE1 CE1 NE2
|
|
BOND NE2 P
|
|
BOND P O1P P O2P P O3P
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5335 111.97 -121.63 108.61 1.0956
|
|
IC HA2 HA3 *CA HA 1.0956 108.61 -117.23 108.89 1.0936
|
|
IC HA3 CA CB CG 1.1019 111.97 178.29 112.43 1.4959
|
|
IC CG CA *CB HB1 1.4959 112.43 -122.17 108.72 1.1022
|
|
IC HB1 CA *CB HB2 1.1022 108.72 -116.66 109.85 1.0999
|
|
IC CA CB CG CD2 1.5335 112.43 113.30 129.06 1.3935
|
|
IC CD2 CB *CG ND1 1.3935 129.06 -177.84 121.25 1.3818
|
|
IC CB CG CD2 NE2 1.4959 129.06 -178.40 107.43 1.3691
|
|
IC NE2 CG *CD2 HD2 1.3691 107.43 -178.28 132.19 1.0838
|
|
IC CB CG ND1 CE1 1.4959 121.25 178.39 103.55 1.3536
|
|
IC NE2 ND1 *CE1 HE1 1.3537 113.84 178.67 125.25 1.0828
|
|
IC CE1 CD2 *NE2 P 1.3537 105.53 175.86 126.61 1.9380
|
|
IC CD2 NE2 P O1P 1.3691 126.61 40.57 99.21 1.5401
|
|
IC O1P NE2 *P O2P 1.5401 99.21 -119.67 100.78 1.5377
|
|
IC O1P NE2 *P O3P 1.5401 99.21 120.28 99.05 1.5388
|
|
|
|
RESI SM126 0.000 ! 4-methyl-2-nitrobenzen-1-olate
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! ON1
|
|
ATOM CB CG331 -0.270 ! ||
|
|
ATOM HB1 HGA3 0.090 ! HD1 NN=ON2
|
|
ATOM HB2 HGA3 0.090 ! | |
|
|
ATOM CG CG2R61 0.044 ! HB1 CD1--CE1
|
|
ATOM CD1 CG2R61 -0.251 ! | // \\
|
|
ATOM HD1 HGR61 0.168 ! HB3--CB--CG CZ--OH-HH
|
|
ATOM CD2 CG2R61 0.044 ! | \ __ /
|
|
ATOM HD2 HGR61 0.115 ! HB2 CD2--CE2
|
|
ATOM CE1 CG2R61 0.275 ! | |
|
|
ATOM NN NG2O1 0.215 ! HD2 HE2
|
|
ATOM ON1 OG2N1 -0.288
|
|
ATOM ON2 OG2N1 -0.288
|
|
ATOM CE2 CG2R61 -0.110
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 0.126
|
|
ATOM OH OG311 -0.508
|
|
ATOM HH HGP1 0.343
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 NN CE1 CZ
|
|
BOND NN ON1 NN ON2
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ OH
|
|
BOND OH HH
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5047 111.03 -121.91 108.00 1.0934
|
|
IC HB1 HB3 *CB HB2 1.0934 108.00 -116.40 107.58 1.0947
|
|
IC HB3 CB CG CD1 1.0940 111.03 -120.14 121.32 1.3890
|
|
IC CD1 CB *CG CD2 1.3890 121.32 180.00 120.65 1.4084
|
|
IC CB CG CD1 CE1 1.5047 121.32 180.00 120.57 1.4019
|
|
IC CE1 CG *CD1 HD1 1.4019 120.57 180.00 121.15 1.0854
|
|
IC CB CG CD2 CE2 1.5047 120.65 180.00 121.44 1.3858
|
|
IC CE2 CG *CD2 HD2 1.3858 121.44 180.00 119.43 1.0884
|
|
IC CG CD1 CE1 NN 1.3890 120.57 180.00 117.38 1.4553
|
|
IC NN CD1 *CE1 CZ 1.4553 117.38 180.00 121.69 1.4083
|
|
IC CD1 CE1 NN ON1 1.4019 117.38 0.00 118.86 1.2402
|
|
IC ON1 CE1 *NN ON2 1.2402 118.86 180.00 118.37 1.2548
|
|
IC CZ CD2 *CE2 HE2 1.4043 121.21 180.00 121.49 1.0863
|
|
IC CE2 CE1 *CZ OH 1.4043 117.07 180.00 125.89 1.3516
|
|
IC CE1 CZ OH HH 1.4083 125.89 0.00 106.68 0.9851
|
|
|
|
RESI SM127 0.000 ! N-[(1E)-1-[(4Z)-4-ethylidene-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]ethylidene]acetamide
|
|
GROUP
|
|
ATOM CL CG331 -0.270
|
|
ATOM HL1 HGA3 0.090
|
|
ATOM HL2 HGA3 0.090 ! HL2
|
|
ATOM HL3 HGA3 0.090 ! |
|
|
GROUP ! HL1-CL-HL3
|
|
ATOM CLP CG2O1 0.510 ! | HB2 H01
|
|
ATOM OL OG2D1 -0.510 ! OL=CLP / /
|
|
GROUP ! | CB2-----CG2--H02
|
|
ATOM N1 NG2D1 -0.410 ! N1 // \
|
|
ATOM CA1 CG2DC1 0.442 ! || N2--CA2 H03
|
|
ATOM CB1 CG331 -0.148 ! || // |
|
|
ATOM HB11 HGA3 0.090 ! CA1---C1 |
|
|
ATOM HB12 HGA3 0.090 ! | \ |
|
|
ATOM HB13 HGA3 0.090 ! CB1 N3---C2=O2
|
|
ATOM C1 CG2R53 0.208 ! / | \ |
|
|
ATOM N2 NG2R50 -0.541 ! HB11 | HB12 | H1
|
|
ATOM N3 NG2R51 -0.080 ! HB13 |/
|
|
ATOM C2 CG2R53 0.407 ! CA3--H2
|
|
ATOM O2 OG2D1 -0.489 ! |
|
|
ATOM CA2 CG251O 0.221 ! H3
|
|
ATOM CB2 CG2DC1 -0.105
|
|
ATOM HB2 HGA4 0.150
|
|
ATOM CG2 CG331 -0.270
|
|
ATOM H01 HGA3 0.090
|
|
ATOM H02 HGA3 0.090
|
|
ATOM H03 HGA3 0.090
|
|
ATOM CA3 CG331 -0.195
|
|
ATOM H1 HGA3 0.090
|
|
ATOM H2 HGA3 0.090
|
|
ATOM H3 HGA3 0.090
|
|
|
|
BOND CL HL1 CL HL2 CL HL3 CL CLP
|
|
BOND CLP OL CLP N1
|
|
BOND N1 CA1
|
|
BOND CA1 CB1 CA1 C1
|
|
BOND CB1 HB11 CB1 HB12 CB1 HB13
|
|
BOND C1 N2 C1 N3
|
|
BOND N2 CA2
|
|
BOND N3 C2 N3 CA3
|
|
BOND C2 O2 C2 CA2
|
|
BOND CA2 CB2
|
|
BOND CB2 HB2 CB2 CG2
|
|
BOND CG2 H01 CG2 H02 CG2 H03
|
|
BOND CA3 H1 CA3 H2 CA3 H3
|
|
IMPR CLP CL N1 OL
|
|
IMPR CA1 C1 CB1 N1
|
|
IMPR C2 CA2 N3 O2
|
|
|
|
|
|
|
|
IC HL1 CLP *CL HL2 1.0938 109.65 -118.02 110.09 1.0942
|
|
IC HL1 CLP *CL HL3 1.0938 109.65 120.77 109.34 1.0896
|
|
IC HL1 CL CLP N1 1.0938 109.65 58.92 113.17 1.4160
|
|
IC N1 CL *CLP OL 1.4160 113.17 -174.70 124.52 1.2245
|
|
IC CL CLP N1 CA1 1.5071 113.17 114.74 120.49 1.2910
|
|
IC CLP N1 CA1 C1 1.4160 120.49 177.13 117.41 1.4744
|
|
IC C1 N1 *CA1 CB1 1.4744 117.41 179.51 126.84 1.5042
|
|
IC N1 CA1 CB1 HB11 1.2910 126.84 110.70 109.33 1.0945
|
|
IC HB11 CA1 *CB1 HB12 1.0945 109.33 -119.86 111.34 1.0900
|
|
IC HB11 CA1 *CB1 HB13 1.0945 109.33 117.23 109.63 1.0911
|
|
IC N1 CA1 C1 N3 1.2910 117.41 -12.10 124.32 1.3901
|
|
IC N3 CA1 *C1 N2 1.3901 124.32 178.88 120.81 1.3165
|
|
IC CA1 C1 N3 C2 1.4744 124.32 179.35 107.42 1.4026
|
|
IC C2 C1 *N3 CA3 1.4026 107.42 176.35 130.80 1.4557
|
|
IC C1 N3 C2 CA2 1.3901 107.42 -0.55 102.85 1.4882
|
|
IC CA2 N3 *C2 O2 1.4882 102.85 179.69 126.29 1.2271
|
|
IC N2 C2 *CA2 CB2 1.4007 110.07 179.82 124.22 1.3501
|
|
IC C2 CA2 CB2 CG2 1.4882 124.22 -179.89 124.44 1.4896
|
|
IC CG2 CA2 *CB2 HB2 1.4896 124.44 -179.98 116.43 1.0907
|
|
IC CA2 CB2 CG2 H01 1.3501 124.44 121.14 110.39 1.0948
|
|
IC H01 CB2 *CG2 H02 1.0948 110.39 -121.08 110.75 1.0909
|
|
IC H01 CB2 *CG2 H03 1.0948 110.39 117.87 110.40 1.0963
|
|
IC C1 N3 CA3 H1 1.3901 130.80 68.13 110.95 1.0898
|
|
IC H1 N3 *CA3 H2 1.0898 110.95 119.37 105.47 1.0922
|
|
IC H1 N3 *CA3 H3 1.0898 110.95 -121.32 110.74 1.0898
|
|
|
|
RESI SM128 0.000 ! N-[(1E)-1-[(4Z)-4-ethylidene-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]ethylidene]acetamide
|
|
GROUP
|
|
ATOM C1 CG2R53 0.199 ! HB2 H01
|
|
ATOM HC1 HGR52 0.163 ! / /
|
|
ATOM N2 NG2R50 -0.541 ! CB2-----CG2--H02
|
|
ATOM N3 NG2R51 -0.080 ! // \
|
|
ATOM C2 CG2R53 0.407 ! N2--CA2 H03
|
|
ATOM O2 OG2D1 -0.489 ! // |
|
|
ATOM CA2 CG251O 0.221 ! HC1--C1 |
|
|
ATOM CB2 CG2DC1 -0.105 ! \ |
|
|
ATOM HB2 HGA4 0.150 ! N3---C2=O2
|
|
ATOM CG2 CG331 -0.270 ! |
|
|
ATOM H01 HGA3 0.090 ! | H1
|
|
ATOM H02 HGA3 0.090 ! | /
|
|
ATOM H03 HGA3 0.090 ! CA3--H2
|
|
ATOM CA3 CG331 -0.195 ! |
|
|
ATOM H1 HGA3 0.090 ! H3
|
|
ATOM H2 HGA3 0.090
|
|
ATOM H3 HGA3 0.090
|
|
|
|
BOND C1 HC1 C1 N2 C1 N3
|
|
BOND N2 CA2
|
|
BOND N3 C2 N3 CA3
|
|
BOND C2 O2 C2 CA2
|
|
BOND CA2 CB2
|
|
BOND CB2 HB2 CB2 CG2
|
|
BOND CG2 H01 CG2 H02 CG2 H03
|
|
BOND CA3 H1 CA3 H2 CA3 H3
|
|
IMPR C2 CA2 N3 O2
|
|
|
|
|
|
|
|
IC N2 N3 *C1 HC1 1.3025 115.84 180.00 120.20 1.0875
|
|
IC HC1 C1 N3 C2 1.0875 120.20 180.00 107.61 1.3994
|
|
IC C2 C1 *N3 CA3 1.3994 107.61 180.00 128.28 1.4490
|
|
IC C1 N3 C2 CA2 1.3849 107.61 0.00 102.32 1.4902
|
|
IC CA2 N3 *C2 O2 1.4902 102.32 180.00 126.27 1.2281
|
|
IC N2 C2 *CA2 CB2 1.4127 110.22 180.00 124.04 1.3475
|
|
IC C2 CA2 CB2 CG2 1.4902 124.04 180.00 124.44 1.4900
|
|
IC CG2 CA2 *CB2 HB2 1.4900 124.44 180.00 116.50 1.0901
|
|
IC CA2 CB2 CG2 H01 1.3475 124.44 120.94 110.48 1.0953
|
|
IC H01 CB2 *CG2 H02 1.0953 110.48 -121.00 110.63 1.0915
|
|
IC H01 CB2 *CG2 H03 1.0953 110.48 118.05 110.48 1.0960
|
|
IC C1 N3 CA3 H1 1.3849 128.28 61.07 110.90 1.0934
|
|
IC H1 N3 *CA3 H2 1.0934 110.90 118.93 106.42 1.0911
|
|
IC H1 N3 *CA3 H3 1.0934 110.90 -122.11 110.97 1.0930
|
|
|
|
RESI SM129 0.000 ! 1,1-difluoropropane
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 FG1
|
|
ATOM HA2 HGA3 0.090 ! | | /
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--CE-HG
|
|
ATOM HA HGA3 0.090 ! | | \
|
|
GROUP ! HA3 HB2 FG2
|
|
ATOM CB CG321 -0.059
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM CG CG312 0.092
|
|
ATOM HG HGA7 0.149
|
|
ATOM FG1 FGA2 -0.181
|
|
ATOM FG2 FGA2 -0.181
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG CG FG1 CG FG2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5254 110.53 121.35 108.41 1.0922
|
|
IC HA2 HA3 *CA HA 1.0922 108.41 116.72 108.23 1.0938
|
|
IC HA3 CA CB CG 1.0913 110.53 -60.33 112.17 1.5042
|
|
IC CG CA *CB HB1 1.5042 112.17 119.43 111.13 1.0941
|
|
IC HB1 CA *CB HB2 1.0941 111.13 119.78 111.22 1.0941
|
|
IC CA CB CG FG1 1.5254 112.17 60.76 109.79 1.3761
|
|
IC FG1 CB *CG FG2 1.3761 109.79 117.77 109.86 1.3747
|
|
IC FG1 CB *CG HG 1.3761 109.79 -120.87 114.17 1.0941
|
|
|
|
RESI SM130 0.000 ! 2-(ethylsulfanyl)ethan-1-ol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA3 HB1 HD1 HE1
|
|
ATOM HA2 HGA3 0.090 ! | | | |
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--CD--CE--OZ--HZ
|
|
ATOM HA HGA3 0.090 ! | | | |
|
|
ATOM CB CG321 -0.125 ! HA2 HB2 HD2 HE2
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.151
|
|
ATOM CD CG321 0.024
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM CE CG321 -0.113
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM HE1 HGA2 0.090
|
|
ATOM OZ OG311 -0.593
|
|
ATOM HZ HGP1 0.418
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE HE2 CE HE1 CE OZ
|
|
BOND OZ HZ
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5235 110.99 120.82 108.19 1.0940
|
|
IC HA2 HA3 *CA HA 1.0940 108.19 117.02 108.31 1.0921
|
|
IC HA3 CA CB SG 1.0927 110.99 -60.28 109.94 1.8160
|
|
IC SG CA *CB HB1 1.8160 109.94 120.33 110.34 1.0948
|
|
IC HB1 CA *CB HB2 1.0948 110.34 119.32 110.30 1.0947
|
|
IC CA CB SG CD 1.5235 109.94 180.00 98.57 1.8146
|
|
IC CB SG CD CE 1.8160 98.57 180.00 110.01 1.5167
|
|
IC CE SG *CD HD1 1.5167 110.01 120.13 110.21 1.0940
|
|
IC HD1 SG *CD HD2 1.0940 110.21 119.84 110.22 1.0943
|
|
IC SG CD CE OZ 1.8146 110.01 180.00 106.06 1.4284
|
|
IC OZ CD *CE HE2 1.4284 106.06 -120.47 109.96 1.0987
|
|
IC HE2 CD *CE HE1 1.0987 109.96 -119.01 110.04 1.0984
|
|
IC CD CE OZ HZ 1.5167 106.06 180.00 107.57 0.9714
|
|
|
|
RESI SM131 0.000 ! 4-[(1S)-1-hydroxyethyl]benzen-1-olate
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HD1 HE1
|
|
ATOM HA2 HGA3 0.090 ! | |
|
|
ATOM CA CG331 -0.270 ! HA2 HB CD1--CE1
|
|
ATOM HA HGA3 0.090 ! | | // \\
|
|
GROUP ! HA-CA--CB--CG CZ--OH
|
|
ATOM CB CG311 0.091 ! | | \ __ / \
|
|
ATOM HB HGA1 0.090 ! HA3 OG CD2--CE2 HH
|
|
ATOM OG OG311 -0.621 ! | | |
|
|
ATOM HG HGP1 0.412 ! HG HD2 HE2
|
|
ATOM CG CG2R61 0.028
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 0.110
|
|
ATOM OH OG311 -0.530
|
|
ATOM HH HGP1 0.420
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB OG CB CG
|
|
BOND OG HG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ OH
|
|
BOND OH HH
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5243 111.36 119.48 108.14 1.0840
|
|
IC HA2 HA3 *CA HA 1.0840 108.14 117.06 108.33 1.0843
|
|
IC HA3 CA CB CG 1.0866 111.36 -58.14 115.10 1.5242
|
|
IC CG CA *CB OG 1.5242 115.10 125.95 110.24 1.4113
|
|
IC OG CA *CB HB 1.4113 110.24 112.95 108.03 1.0833
|
|
IC CA CB OG HG 1.5243 110.24 -71.27 108.92 0.9484
|
|
IC CA CB CG CD2 1.5243 115.10 169.97 118.61 1.3982
|
|
IC CD2 CB *CG CD1 1.3982 118.61 179.11 123.88 1.3838
|
|
IC CB CG CD1 CE1 1.5242 123.88 -179.19 121.42 1.3907
|
|
IC CE1 CG *CD1 HD1 1.3907 121.42 -179.87 120.63 1.0739
|
|
IC CB CG CD2 CE2 1.5242 118.61 179.23 121.78 1.3762
|
|
IC CE2 CG *CD2 HD2 1.3762 121.78 179.58 118.93 1.0748
|
|
IC CG CD1 CE1 CZ 1.3838 121.42 0.06 119.98 1.3803
|
|
IC CZ CD1 *CE1 HE1 1.3803 119.98 -179.88 119.83 1.0775
|
|
IC CZ CD2 *CE2 HE2 1.3908 119.71 180.00 121.32 1.0744
|
|
IC CE2 CE1 *CZ OH 1.3908 119.61 -179.90 122.87 1.3522
|
|
IC CE1 CZ OH HH 1.3803 122.87 -0.48 110.62 0.9464
|
|
|
|
RESI SM132 0.000 ! (4-methylphenyl)(phenyl)methanone
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1 HE1 HH1 HM1
|
|
ATOM CB CG331 -0.270 ! | | | |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CD1--CE1 CH1--CM1
|
|
ATOM HB2 HGA3 0.090 ! | // \\ // \\
|
|
GROUP ! HB3--CB--CG CZ--CF--CJ CL-HL
|
|
ATOM CG CG2R61 -0.000 ! | \ __ / || \ __ /
|
|
ATOM CD1 CG2R61 -0.115 ! HB2 CD2--CE2 OF CH2--CM2
|
|
ATOM HD1 HGR61 0.115 ! | | | |
|
|
ATOM CD2 CG2R61 -0.115 ! HD2 HE2 HH2 HM2
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 0.173
|
|
ATOM CF CG2O5 0.179
|
|
ATOM CJ CG2R61 0.082
|
|
ATOM OF OG2D3 -0.434
|
|
ATOM CH1 CG2R61 -0.115
|
|
ATOM HH1 HGR61 0.115
|
|
ATOM CH2 CG2R61 -0.115
|
|
ATOM HH2 HGR61 0.115
|
|
ATOM CM1 CG2R61 -0.115
|
|
ATOM HM1 HGR61 0.115
|
|
ATOM CM2 CG2R61 -0.115
|
|
ATOM HM2 HGR61 0.115
|
|
ATOM CL CG2R61 -0.115
|
|
ATOM HL HGR61 0.115
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ CF
|
|
BOND CF CJ CF OF
|
|
BOND CJ CH1 CJ CH2
|
|
BOND CH1 HH1 CH1 CM1
|
|
BOND CH2 HH2 CH2 CM2
|
|
BOND CM1 HM1 CM1 CL
|
|
BOND CM2 HM2 CM2 CL
|
|
BOND CL HL
|
|
IMPR CF CZ CJ OF
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5053 111.07 -122.15 108.16 1.0941
|
|
IC HB1 HB3 *CB HB2 1.0941 108.16 -116.03 107.62 1.0956
|
|
IC HB3 CB CG CD2 1.0936 111.07 33.59 120.75 1.4030
|
|
IC CD2 CB *CG CD1 1.4030 120.75 178.31 120.96 1.4012
|
|
IC CB CG CD1 CE1 1.5053 120.96 -177.58 121.22 1.3946
|
|
IC CE1 CG *CD1 HD1 1.3946 121.22 -179.46 119.36 1.0888
|
|
IC CB CG CD2 CE2 1.5053 120.75 178.59 121.06 1.3911
|
|
IC CE2 CG *CD2 HD2 1.3911 121.06 179.24 119.38 1.0885
|
|
IC CG CD1 CE1 CZ 1.4012 121.22 -0.57 119.94 1.4028
|
|
IC CZ CD1 *CE1 HE1 1.4028 119.94 -178.04 119.89 1.0867
|
|
IC CZ CD2 *CE2 HE2 1.4023 120.23 179.79 121.09 1.0874
|
|
IC CE2 CE1 *CZ CF 1.4023 119.27 -175.92 122.39 1.4909
|
|
IC CE1 CZ CF CJ 1.4028 122.39 -31.34 119.53 1.4933
|
|
IC CJ CZ *CF OF 1.4933 119.53 -179.96 120.35 1.2370
|
|
IC CZ CF CJ CH2 1.4909 119.53 -32.32 122.13 1.4031
|
|
IC CH2 CF *CJ CH1 1.4031 122.13 -176.35 117.99 1.4018
|
|
IC CF CJ CH1 CM1 1.4933 117.99 177.86 120.10 1.3929
|
|
IC CM1 CJ *CH1 HH1 1.3929 120.10 -179.78 118.73 1.0866
|
|
IC CF CJ CH2 CM2 1.4933 122.13 -176.69 119.83 1.3956
|
|
IC CM2 CJ *CH2 HH2 1.3956 119.83 178.17 120.03 1.0869
|
|
IC CJ CH1 CM1 CL 1.4018 120.10 -1.17 120.09 1.3981
|
|
IC CL CH1 *CM1 HM1 1.3981 120.09 -179.73 119.92 1.0875
|
|
IC CL CH2 *CM2 HM2 1.3964 120.24 -179.97 119.72 1.0881
|
|
IC CM2 CM1 *CL HL 1.3964 119.95 -179.51 120.07 1.0879
|
|
|
|
RESI SM133 0.000 ! 1,2,3,4,5-pentafluoro-6-methylbenzene
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! FD1 FE1
|
|
ATOM CB CG331 -0.270 ! | |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CD1--CE1
|
|
ATOM HB2 HGA3 0.090 ! | // \\
|
|
ATOM CG CG2R61 0.182 ! HB3--CB--CG CZ--FZ
|
|
ATOM CD1 CG2R66 0.208 ! | \ __ /
|
|
ATOM FD1 FGR1 -0.155 ! HB2 CD2--CE2
|
|
ATOM CD2 CG2R66 0.208 ! | |
|
|
ATOM FD2 FGR1 -0.155 ! FD2 FE2
|
|
ATOM CE1 CG2R66 -0.133
|
|
ATOM FE1 FGR1 -0.082
|
|
ATOM CE2 CG2R66 -0.133
|
|
ATOM FE2 FGR1 -0.082
|
|
ATOM CZ CG2R66 0.264
|
|
ATOM FZ FGR1 -0.122
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 FD1 CD1 CE1
|
|
BOND CD2 FD2 CD2 CE2
|
|
BOND CE1 FE1 CE1 CZ
|
|
BOND CE2 FE2 CE2 CZ
|
|
BOND CZ FZ
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5021 110.85 -121.01 108.18 1.0912
|
|
IC HB1 HB3 *CB HB2 1.0912 108.18 -118.12 108.12 1.0916
|
|
IC HB3 CB CG CD2 1.0946 110.85 88.16 121.67 1.3948
|
|
IC CD2 CB *CG CD1 1.3948 121.67 -176.35 121.71 1.3942
|
|
IC CB CG CD1 CE1 1.5021 121.71 -179.75 122.48 1.3923
|
|
IC CE1 CG *CD1 FD1 1.3923 122.48 177.25 119.60 1.3510
|
|
IC CB CG CD2 CE2 1.5021 121.67 179.76 122.37 1.3923
|
|
IC CE2 CG *CD2 FD2 1.3923 122.37 -177.25 119.64 1.3497
|
|
IC CG CD1 CE1 CZ 1.3942 122.48 -3.72 119.27 1.3923
|
|
IC CZ CD1 *CE1 FE1 1.3923 119.27 -177.23 120.69 1.3436
|
|
IC CZ CD2 *CE2 FE2 1.3916 119.39 177.23 120.61 1.3448
|
|
IC CE2 CE1 *CZ FZ 1.3916 119.76 177.44 120.08 1.3430
|
|
|
|
RESI SM134 -1.000 ! (propanoyloxy)phosphonic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA3 HB1 OD2
|
|
ATOM HA2 HGA3 0.090 ! | | //
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--CG OP1
|
|
ATOM HA HGA3 0.090 ! | | \ //
|
|
ATOM CB CG321 -0.295 ! HA2 HB2 OD1--P--OP2(-)
|
|
ATOM HB1 HGA2 0.072 ! \
|
|
ATOM HB2 HGA2 0.091 ! OP3-H3O
|
|
ATOM CG CG2O2 0.604
|
|
ATOM OD2 OG2D1 -0.450
|
|
ATOM OD1 OG303 -0.454
|
|
ATOM P PG1 1.183
|
|
ATOM OP1 OG2P1 -0.719
|
|
ATOM OP2 OG2P1 -0.719
|
|
ATOM OP3 OG311 -0.651
|
|
ATOM H3O HGP1 0.338
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG OD2 CG OD1
|
|
BOND OD1 P
|
|
BOND P OP1 P OP2 P OP3
|
|
BOND OP3 H3O
|
|
IMPR CG CB OD2 OD1
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5232 110.58 -121.65 108.67 1.0931
|
|
IC HA2 HA3 *CA HA 1.0931 108.67 -116.57 108.60 1.0933
|
|
IC HA3 CA CB CG 1.0970 110.58 -179.09 113.00 1.5198
|
|
IC CG CA *CB HB1 1.5198 113.00 -121.57 111.56 1.0968
|
|
IC HB1 CA *CB HB2 1.0968 111.56 -117.98 111.28 1.0964
|
|
IC CA CB CG OD1 1.5232 113.00 -174.30 109.85 1.3434
|
|
IC OD1 CB *CG OD2 1.3434 109.85 179.79 123.31 1.2258
|
|
IC CB CG OD1 P 1.5198 109.85 -168.12 123.85 1.7506
|
|
IC CG OD1 P OP3 1.3434 123.85 -63.03 99.76 1.6647
|
|
IC OP3 OD1 *P OP1 1.6647 99.76 114.65 107.35 1.4971
|
|
IC OP1 OD1 *P OP2 1.4971 107.35 134.88 102.17 1.5086
|
|
IC OD1 P OP3 H3O 1.7506 99.76 -93.18 105.34 0.9751
|
|
|
|
RESI SM135 -2.000 ! (propanoyloxy)phosphonic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA3 HB1 OD2
|
|
ATOM HA2 HGA3 0.090 ! | | //
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--CG OP1
|
|
ATOM HA HGA3 0.090 ! | | \ //
|
|
ATOM CB CG321 -0.229 ! HA2 HB2 OD1--P--OP2(-)
|
|
ATOM HB1 HGA2 0.128 ! \
|
|
ATOM HB2 HGA2 0.017 ! OP3(-)
|
|
ATOM CG CG2O2 0.691
|
|
ATOM OD2 OG2D1 -0.644
|
|
ATOM OD1 OG303 -0.632
|
|
ATOM P PG2 1.402
|
|
ATOM OP1 OG2P1 -0.911
|
|
ATOM OP2 OG2P1 -0.911
|
|
ATOM OP3 OG2P1 -0.911
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG OD2 CG OD1
|
|
BOND OD1 P
|
|
BOND P OP1 P OP2 P OP3
|
|
IMPR CG CB OD2 OD1
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5262 111.52 -121.85 108.25 1.0953
|
|
IC HA2 HA3 *CA HA 1.0953 108.25 -116.36 109.12 1.0932
|
|
IC HA3 CA CB CG 1.1016 111.52 176.59 113.49 1.5486
|
|
IC CG CA *CB HB1 1.5486 113.49 -119.73 110.28 1.0989
|
|
IC HB1 CA *CB HB2 1.0989 110.28 -118.04 111.39 1.0967
|
|
IC CA CB CG OD1 1.5262 113.49 157.87 111.06 1.2903
|
|
IC OD1 CB *CG OD2 1.2903 111.06 178.61 118.15 1.2501
|
|
IC CB CG OD1 P 1.5486 111.06 173.85 131.54 2.0125
|
|
IC CG OD1 P OP1 1.2903 131.54 63.00 100.90 1.5314
|
|
IC OP1 OD1 *P OP2 1.5314 100.90 118.93 94.86 1.5352
|
|
IC OP1 OD1 *P OP3 1.5314 100.90 -122.18 100.40 1.5314
|
|
|
|
RESI SM137 -1.000 ! (2R)-2-hydroxypropanoate
|
|
GROUP
|
|
ATOM OAE OG2D2 -0.729 ! HOAG
|
|
ATOM OAF OG2D2 -0.729 ! \
|
|
ATOM CAD CG2O3 0.671 ! OAG HAB1 HAB2
|
|
ATOM CAC CG311 -0.071 ! | \ /
|
|
ATOM HAC HGA1 0.090 ! OAE==CAD--CAC---CAB
|
|
ATOM OAG OG311 -0.579 ! / \
|
|
ATOM HOAG HGP1 0.347 ! OAF(-) HAB3
|
|
ATOM CAB CG331 -0.270
|
|
ATOM HAB1 HGA3 0.090
|
|
ATOM HAB2 HGA3 0.090
|
|
ATOM HAB3 HGA3 0.090
|
|
|
|
BOND OAE CAD
|
|
BOND OAF CAD
|
|
BOND CAD CAC
|
|
BOND CAC HAC CAC OAG CAC CAB
|
|
BOND OAG HOAG
|
|
BOND CAB HAB1 CAB HAB2 CAB HAB3
|
|
IMPR CAD OAE OAF CAC
|
|
|
|
|
|
|
|
IC CAC OAE *CAD OAF 1.5534 117.89 -176.09 129.90 1.2739
|
|
IC OAE CAD CAC OAG 1.2616 117.89 24.15 111.55 1.4480
|
|
IC OAG CAD *CAC CAB 1.4480 111.55 -121.84 109.29 1.5251
|
|
IC OAG CAD *CAC HAC 1.4480 111.55 119.19 107.13 1.0994
|
|
IC CAD CAC OAG HOAG 1.5534 111.55 -173.90 105.99 0.9747
|
|
IC CAD CAC CAB HAB1 1.5534 109.29 -177.81 111.58 1.1017
|
|
IC HAB1 CAC *CAB HAB2 1.1017 111.58 120.48 109.68 1.0935
|
|
IC HAB1 CAC *CAB HAB3 1.1017 111.58 -119.91 108.91 1.0953
|
|
|
|
RESI SM139 0.000 ! 1-methyl-2-nitrobenzene
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HD1 HE1
|
|
ATOM HA2 HGA3 0.090 ! | |
|
|
ATOM CA CG331 -0.270 ! HA3 CD1--CE1
|
|
ATOM HA HGA3 0.090 ! | // \\
|
|
ATOM CG CG2R61 0.043 ! HA-CA--CG CZ--HZ
|
|
ATOM CD1 CG2R61 -0.091 ! | \ __ /
|
|
ATOM HD1 HGR61 0.115 ! HA2 CD2--CE2
|
|
ATOM CD2 CG2R61 0.283 ! | |
|
|
ATOM N1 NG2O1 0.204 ! N1(+) HE2
|
|
ATOM O1 OG2N1 -0.279 ! // \
|
|
ATOM O2 OG2N1 -0.279 ! O1 O2(-)
|
|
ATOM CE1 CG2R61 -0.015
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.322
|
|
ATOM HE2 HGR61 0.188
|
|
ATOM CZ CG2R61 -0.077
|
|
ATOM HZ HGR61 0.115
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 N1 CD2 CE2
|
|
BOND N1 O1 N1 O2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ HZ
|
|
|
|
|
|
|
|
IC CG HA3 *CA HA2 1.5059 109.25 -121.55 108.80 1.0930
|
|
IC HA2 HA3 *CA HA 1.0930 108.80 -116.06 108.48 1.0923
|
|
IC HA3 CA CG CD2 1.0937 109.25 164.45 124.45 1.4030
|
|
IC CD2 CA *CG CD1 1.4030 124.45 -179.22 119.92 1.4030
|
|
IC CA CG CD1 CE1 1.5059 119.92 -179.96 122.33 1.3950
|
|
IC CE1 CG *CD1 HD1 1.3950 122.33 -179.85 118.28 1.0880
|
|
IC CA CG CD2 N1 1.5059 124.45 0.94 120.48 1.4652
|
|
IC N1 CG *CD2 CE2 1.4652 120.48 -179.86 123.50 1.3946
|
|
IC CG CD2 N1 O1 1.4030 120.48 34.72 117.83 1.2444
|
|
IC O1 CD2 *N1 O2 1.2444 117.83 179.06 117.43 1.2443
|
|
IC CG CD1 CE1 CZ 1.4030 122.33 -0.95 119.99 1.3962
|
|
IC CZ CD1 *CE1 HE1 1.3962 119.99 -179.50 119.75 1.0865
|
|
IC CZ CD2 *CE2 HE2 1.3924 118.95 179.93 119.27 1.0842
|
|
IC CE2 CE1 *CZ HZ 1.3924 119.61 -179.83 120.58 1.0868
|
|
|
|
RESI SM141 0.000 ! 2-ethylpyridine
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE1
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 ND1--CE1
|
|
ATOM HA HGA3 0.090 ! | | // \\
|
|
GROUP ! HA-CA--CB--CG CZ--HZ
|
|
ATOM CB CG321 -0.180 ! | | \ __ /
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 CD2--CE2
|
|
ATOM HB2 HGA2 0.090 ! | |
|
|
ATOM CG CG2R61 0.378 ! HD2 HE2
|
|
ATOM ND1 NG2R60 -0.582
|
|
ATOM CE1 CG2R61 0.111
|
|
ATOM HE1 HGR62 0.127
|
|
ATOM CD2 CG2R61 -0.209
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.032
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 -0.138
|
|
ATOM HZ HGR61 0.115
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG ND1 CG CD2
|
|
BOND ND1 CE1
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ HZ
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5301 110.68 121.95 108.17 1.0948
|
|
IC HA2 HA3 *CA HA 1.0948 108.17 117.69 108.31 1.0915
|
|
IC HA3 CA CB CG 1.0945 110.68 -61.54 111.32 1.5054
|
|
IC CG CA *CB HB1 1.5054 111.32 122.07 110.50 1.0956
|
|
IC HB1 CA *CB HB2 1.0956 110.50 118.19 109.47 1.0960
|
|
IC CA CB CG CD2 1.5301 111.32 109.53 122.22 1.3991
|
|
IC CD2 CB *CG ND1 1.3991 122.22 -178.05 115.57 1.3509
|
|
IC CB CG ND1 CE1 1.5054 115.57 178.41 117.73 1.3436
|
|
IC CG ND1 CE1 CZ 1.3509 117.73 -0.20 123.78 1.3951
|
|
IC CZ ND1 *CE1 HE1 1.3951 123.78 179.89 115.69 1.0891
|
|
IC CB CG CD2 CE2 1.5054 122.22 -178.27 119.45 1.3939
|
|
IC CE2 CG *CD2 HD2 1.3939 119.45 -179.75 119.91 1.0881
|
|
IC CZ CD2 *CE2 HE2 1.3934 118.57 -179.98 120.63 1.0885
|
|
IC CE2 CE1 *CZ HZ 1.3934 118.29 179.90 120.36 1.0873
|
|
|
|
RESI SM142 0.000 ! 1-ethyl-1H-pyrazole
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE1
|
|
ATOM HA2 HGA3 0.090 ! __ /
|
|
ATOM CA CG331 -0.270 ! HA3 HB1 ND1--CE1
|
|
ATOM HA HGA3 0.090 ! | | / |
|
|
GROUP ! HA-CA--CB--NG |
|
|
ATOM CB CG321 -0.040 ! | | \ __ |
|
|
ATOM HB1 HGA2 0.090 ! HA2 HB2 CD2--CE2
|
|
ATOM HB2 HGA2 0.090 ! | \
|
|
ATOM NG NG2R51 0.266 ! HD2 HE2
|
|
ATOM CD2 CG2R51 -0.013
|
|
ATOM HD2 HGR52 0.096
|
|
ATOM ND1 NG2R50 -0.572
|
|
ATOM CE2 CG2R51 -0.319
|
|
ATOM HE2 HGR51 0.165
|
|
ATOM CE1 CG2R52 0.105
|
|
ATOM HE1 HGR52 0.132
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB NG
|
|
BOND NG CD2 NG ND1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND ND1 CE1
|
|
BOND CE2 HE2 CE2 CE1
|
|
BOND CE1 HE1
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5224 109.66 120.91 109.04 1.0937
|
|
IC HA2 HA3 *CA HA 1.0937 109.04 118.33 108.74 1.0929
|
|
IC HA3 CA CB NG 1.0916 109.66 -58.99 111.45 1.4559
|
|
IC NG CA *CB HB1 1.4559 111.45 119.55 111.04 1.0931
|
|
IC HB1 CA *CB HB2 1.0931 111.04 120.96 111.62 1.0935
|
|
IC CA CB NG ND1 1.5224 111.45 70.16 118.81 1.3486
|
|
IC ND1 CB *NG CD2 1.3486 118.81 -175.20 128.06 1.3615
|
|
IC CB NG CD2 CE2 1.4559 128.06 175.98 106.38 1.3870
|
|
IC CE2 NG *CD2 HD2 1.3870 106.38 179.39 121.50 1.0816
|
|
IC NG CD2 CE2 CE1 1.3615 106.38 -0.33 104.69 1.4032
|
|
IC CE1 CD2 *CE2 HE2 1.4032 104.69 179.42 127.08 1.0812
|
|
IC ND1 CE2 *CE1 HE1 1.3497 111.87 179.49 128.95 1.0833
|
|
|
|
RESI SM143 0.000 ! (ethylsulfanyl)formamide
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HE1
|
|
ATOM HA2 HGA3 0.090 ! | | /
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--CD--NE2
|
|
ATOM HA HGA3 0.090 ! | | || \
|
|
ATOM CB CG321 -0.046 ! HA3 HB2 OE1 HE2
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.122
|
|
ATOM CD CG2O6 0.426
|
|
ATOM NE2 NG2S2 -0.686
|
|
ATOM OE1 OG2D1 -0.468
|
|
ATOM HE1 HGP1 0.358
|
|
ATOM HE2 HGP1 0.358
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD NE2 CD OE1
|
|
BOND NE2 HE1 NE2 HE2
|
|
IMPR CD NE2 OE1 SG
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5242 109.50 -121.46 108.10 1.0932
|
|
IC HA2 HA3 *CA HA 1.0932 108.10 -117.07 108.11 1.0925
|
|
IC HA3 CA CB SG 1.0932 109.50 -180.00 109.33 1.8177
|
|
IC SG CA *CB HB1 1.8177 109.33 119.76 111.33 1.0914
|
|
IC HB1 CA *CB HB2 1.0914 111.33 120.47 111.40 1.0907
|
|
IC CA CB SG CD 1.5242 109.33 -179.96 97.73 1.7981
|
|
IC CB SG CD NE2 1.8177 97.73 180.00 112.93 1.3619
|
|
IC NE2 SG *CD OE1 1.3619 112.93 180.00 123.18 1.2242
|
|
IC SG CD NE2 HE1 1.7981 112.93 -179.94 117.68 1.0106
|
|
IC HE1 CD *NE2 HE2 1.0106 117.68 179.87 122.86 1.0090
|
|
|
|
RESI SM144 -2.000 ! 2-(ethylsulfanyl)-2-[(trihydroxy-lambda4-phosphanyl)oxy]propanoic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! H92 H93
|
|
ATOM HA2 HGA3 0.090 ! | /
|
|
ATOM CA CG331 -0.271 ! HA2 HB1 H91-C9 O9
|
|
ATOM HA HGA3 0.090 ! | | | //
|
|
GROUP ! HA-CA--CB--SG--C8--C10
|
|
ATOM CB CG321 -0.255 ! | | | \
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 O14 O10(-)
|
|
ATOM HB2 HGA2 0.090 ! |
|
|
ATOM SG SG311 -0.232 ! (-)O12--P2--O13
|
|
ATOM C8 CG301 0.319 ! || \
|
|
ATOM C9 CG331 -0.281 ! O11 HO13
|
|
ATOM H91 HGA3 0.090
|
|
ATOM H92 HGA3 0.090
|
|
ATOM H93 HGA3 0.090
|
|
ATOM C10 CG2O3 0.533
|
|
ATOM O9 OG2D2 -0.678
|
|
ATOM O10 OG2D2 -0.746
|
|
ATOM O14 OG303 -0.459
|
|
ATOM P2 PG1 1.330
|
|
ATOM O11 OG2P1 -0.825
|
|
ATOM O12 OG2P1 -0.825
|
|
ATOM O13 OG311 -0.668
|
|
ATOM HO13 HGP1 0.338
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG C8
|
|
BOND C8 C9 C8 C10 C8 O14
|
|
BOND C9 H91 C9 H92 C9 H93
|
|
BOND C10 O9 C10 O10
|
|
BOND O14 P2
|
|
BOND P2 O11 P2 O12 P2 O13
|
|
BOND O13 HO13
|
|
IMPR C10 O10 O9 C8
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5275 110.47 -121.39 108.23 1.0956
|
|
IC HA2 HA3 *CA HA 1.0956 108.23 -116.62 108.21 1.0969
|
|
IC HA3 CA CB SG 1.0986 110.47 -178.86 109.57 1.8176
|
|
IC SG CA *CB HB1 1.8176 109.57 119.22 110.69 1.0938
|
|
IC HB1 CA *CB HB2 1.0938 110.69 119.25 110.27 1.0946
|
|
IC CA CB SG C8 1.5275 109.57 176.65 100.20 1.8821
|
|
IC CB SG C8 O14 1.8176 100.20 -37.34 106.72 1.4174
|
|
IC O14 SG *C8 C10 1.4174 106.72 -118.99 102.85 1.5770
|
|
IC C10 SG *C8 C9 1.5770 102.85 -116.38 109.55 1.5265
|
|
IC SG C8 C9 H91 1.8821 109.55 178.09 108.81 1.0948
|
|
IC H91 C8 *C9 H92 1.0948 108.81 119.32 111.34 1.0961
|
|
IC H91 C8 *C9 H93 1.0948 108.81 -119.61 107.51 1.0921
|
|
IC SG C8 C10 O9 1.8821 102.85 128.60 118.19 1.2557
|
|
IC O9 C8 *C10 O10 1.2557 118.19 178.66 112.11 1.2770
|
|
IC SG C8 O14 P2 1.8821 106.72 127.69 129.03 1.6688
|
|
IC C8 O14 P2 O13 1.4174 129.03 -66.78 101.77 1.7059
|
|
IC O13 O14 *P2 O11 1.7059 101.77 113.04 112.39 1.5076
|
|
IC O11 O14 *P2 O12 1.5076 112.39 138.08 104.42 1.5189
|
|
IC O14 P2 O13 HO13 1.6688 101.77 -90.17 103.53 0.9745
|
|
|
|
RESI SM145 0.000 ! 2-methylquinoxaline
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HH1
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 ND1 CH1
|
|
ATOM HB2 HGA3 0.090 ! | / \\ / \\
|
|
GROUP ! HB3--CB---CG CE1 CJ1-HJ1
|
|
ATOM CG CG2R61 0.433 ! | || | |
|
|
ATOM ND1 NG2R60 -0.595 ! HB2 CD2 CZ CJ2-HJ2
|
|
ATOM CE1 CG2R61 0.245 ! / \ // \ //
|
|
ATOM CD2 CG2R61 0.080 ! HD2 NE2 CH2
|
|
ATOM HD2 HGR62 0.109 ! |
|
|
ATOM NE2 NG2R60 -0.541 ! HH2
|
|
ATOM CZ CG2R61 0.269
|
|
ATOM CH1 CG2R61 -0.115
|
|
ATOM HH1 HGR61 0.115
|
|
ATOM CH2 CG2R61 -0.115
|
|
ATOM HH2 HGR61 0.115
|
|
GROUP
|
|
ATOM CJ1 CG2R61 -0.115
|
|
ATOM HJ1 HGR61 0.115
|
|
GROUP
|
|
ATOM CJ2 CG2R61 -0.115
|
|
ATOM HJ2 HGR61 0.115
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG ND1 CG CD2
|
|
BOND ND1 CE1
|
|
BOND CE1 CZ CE1 CH1
|
|
BOND CD2 HD2 CD2 NE2
|
|
BOND NE2 CZ
|
|
BOND CZ CH2
|
|
BOND CH1 HH1 CH1 CJ1
|
|
BOND CH2 HH2 CH2 CJ2
|
|
BOND CJ1 HJ1 CJ1 CJ2
|
|
BOND CJ2 HJ2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5021 111.06 120.17 108.97 1.0920
|
|
IC HB1 HB3 *CB HB2 1.0920 108.97 118.09 107.60 1.0947
|
|
IC HB3 CB CG ND1 1.0950 111.06 120.22 118.15 1.3302
|
|
IC ND1 CB *CG CD2 1.3302 118.15 180.00 120.46 1.4238
|
|
IC CB CG ND1 CE1 1.5021 118.15 180.00 116.41 1.3690
|
|
IC CB CG CD2 NE2 1.5021 120.46 180.00 123.80 1.3257
|
|
IC NE2 CG *CD2 HD2 1.3257 123.80 180.00 119.81 1.0911
|
|
IC CG ND1 CE1 CH1 1.3302 116.41 180.00 118.87 1.4158
|
|
IC CH1 ND1 *CE1 CZ 1.4158 118.87 180.00 121.65 1.4262
|
|
IC ND1 CE1 CH1 CJ1 1.3690 118.87 180.00 119.75 1.3804
|
|
IC CJ1 CE1 *CH1 HH1 1.3804 119.75 180.00 118.10 1.0873
|
|
IC NE2 CE1 *CZ CH2 1.3699 121.19 180.00 119.75 1.4151
|
|
IC CE1 CZ CH2 CJ2 1.4262 119.75 0.00 119.65 1.3799
|
|
IC CJ2 CZ *CH2 HH2 1.3799 119.65 180.00 118.12 1.0875
|
|
IC CJ2 CH1 *CJ1 HJ1 1.4166 120.68 180.00 119.85 1.0868
|
|
IC CJ1 CH2 *CJ2 HJ2 1.4166 120.69 180.00 119.86 1.0875
|
|
|
|
RESI SM146 -1.000 ! 2,2,3,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-1-ol
|
|
GROUP
|
|
ATOM HE3 HGA3 0.090 ! H82 H83 H91 H92
|
|
ATOM CE CG331 -0.242 ! \ / \ /
|
|
ATOM HE1 HGA3 0.090 ! H81-C8 C9-H93
|
|
ATOM HE2 HGA3 0.090 ! \ / (+)
|
|
ATOM C3 CG2R51 -0.202 ! HE1 C2--N1=O1
|
|
ATOM C2 CG3C50 0.519 ! | / |
|
|
ATOM C8 CG331 -0.362 ! HE3--CE--C3 | H61 H62
|
|
ATOM H81 HGA3 0.090 ! | \\ | \ /
|
|
ATOM H82 HGA3 0.090 ! HE2 C4--C5--C6-H63
|
|
ATOM H83 HGA3 0.090 ! | |
|
|
ATOM C9 CG331 -0.362 ! H4 C7-H71
|
|
ATOM H91 HGA3 0.090 ! / \
|
|
ATOM H92 HGA3 0.090 ! H72 H73
|
|
ATOM H93 HGA3 0.090
|
|
ATOM C4 CG2R51 -0.345
|
|
ATOM H4 HGR51 0.107
|
|
ATOM N1 NG3C51 -0.587
|
|
ATOM O1 OG312 -0.671
|
|
ATOM C5 CG3C50 0.519
|
|
ATOM C6 CG331 -0.362
|
|
ATOM H61 HGA3 0.090
|
|
ATOM H62 HGA3 0.090
|
|
ATOM H63 HGA3 0.090
|
|
ATOM C7 CG331 -0.362
|
|
ATOM H71 HGA3 0.090
|
|
ATOM H72 HGA3 0.090
|
|
ATOM H73 HGA3 0.090
|
|
|
|
BOND HE3 CE
|
|
BOND CE HE1 CE HE2 CE C3
|
|
BOND C3 C2 C3 C4
|
|
BOND C2 C8 C2 C9 C2 N1
|
|
BOND C8 H81 C8 H82 C8 H83
|
|
BOND C9 H91 C9 H92 C9 H93
|
|
BOND C4 H4 C4 C5
|
|
BOND N1 O1 N1 C5
|
|
BOND C5 C6 C5 C7
|
|
BOND C6 H61 C6 H62 C6 H63
|
|
BOND C7 H71 C7 H72 C7 H73
|
|
|
|
|
|
|
|
IC C3 HE3 *CE HE1 1.4984 111.07 -121.54 107.04 1.0978
|
|
IC HE1 HE3 *CE HE2 1.0978 107.04 -116.50 108.24 1.0980
|
|
IC HE3 CE C3 C2 1.0983 111.07 -56.36 122.82 1.5085
|
|
IC C2 CE *C3 C4 1.5085 122.82 178.24 127.41 1.3485
|
|
IC CE C3 C2 N1 1.4984 122.82 -163.28 101.76 1.4995
|
|
IC N1 C3 *C2 C8 1.4995 101.76 -121.65 111.76 1.5382
|
|
IC C8 C3 *C2 C9 1.5382 111.76 -124.07 113.80 1.5307
|
|
IC C3 C2 C8 H81 1.5085 111.76 155.43 105.92 1.0974
|
|
IC H81 C2 *C8 H82 1.0974 105.92 120.48 111.37 1.0996
|
|
IC H81 C2 *C8 H83 1.0974 105.92 -118.23 111.74 1.0957
|
|
IC C3 C2 C9 H91 1.5085 113.80 -168.74 107.55 1.0959
|
|
IC H91 C2 *C9 H92 1.0959 107.55 117.75 109.67 1.0956
|
|
IC H91 C2 *C9 H93 1.0959 107.55 -120.24 112.13 1.1000
|
|
IC CE C3 C4 C5 1.4984 127.41 -179.05 111.39 1.5017
|
|
IC C5 C3 *C4 H4 1.5017 111.39 179.54 125.05 1.0944
|
|
IC C5 C2 *N1 O1 1.4963 106.88 -125.40 113.29 1.4077
|
|
IC N1 C4 *C5 C6 1.4963 101.35 -114.70 113.22 1.5297
|
|
IC N1 C4 *C5 C7 1.4963 101.35 121.63 111.91 1.5366
|
|
IC C4 C5 C6 H61 1.5017 113.22 -70.21 111.71 1.1012
|
|
IC H61 C5 *C6 H62 1.1012 111.71 -120.35 108.15 1.0962
|
|
IC H61 C5 *C6 H63 1.1012 111.71 121.45 109.56 1.0949
|
|
IC C4 C5 C7 H71 1.5017 111.91 73.44 110.50 1.1007
|
|
IC H71 C5 *C7 H72 1.1007 110.50 120.82 107.57 1.0953
|
|
IC H71 C5 *C7 H73 1.1007 110.50 -120.75 111.43 1.0939
|
|
|
|
RESI SM147 -1.000 ! 3-[(methyldisulfanyl)methyl]-2,5-dihydro-1H-pyrrol-1-ol
|
|
GROUP
|
|
ATOM CB CG331 -0.112 ! H22 H21
|
|
ATOM HB1 HGA3 0.090 ! \ / (+)
|
|
ATOM HB2 HGA3 0.090 ! HB1 HE1 C2--N1=O1
|
|
ATOM HB3 HGA3 0.090 ! | | / |
|
|
ATOM SG SG301 -0.080 ! HB3--CB--SG--SD--CE--C3 |
|
|
ATOM SD SG301 -0.080 ! | | \\ |
|
|
ATOM CE CG321 -0.185 ! HB2 HE2 C4--C5--H51
|
|
ATOM HE1 HGA2 0.090 ! | |
|
|
ATOM HE2 HGA2 0.090 ! H4 H52
|
|
ATOM C3 CG2R51 0.007
|
|
ATOM C2 CG3C52 0.024
|
|
ATOM H21 HGA2 0.090
|
|
ATOM H22 HGA2 0.090
|
|
ATOM C4 CG2R51 -0.302
|
|
ATOM H4 HGR51 0.096
|
|
ATOM N1 NG3C51 -0.554
|
|
ATOM O1 OG312 -0.648
|
|
ATOM C5 CG3C52 0.024
|
|
ATOM H51 HGA2 0.090
|
|
ATOM H52 HGA2 0.090
|
|
|
|
BOND CB HB1 CB HB2 CB HB3 CB SG
|
|
BOND SG SD
|
|
BOND SD CE
|
|
BOND CE HE1 CE HE2 CE C3
|
|
BOND C3 C2 C3 C4
|
|
BOND C2 H21 C2 H22 C2 N1
|
|
BOND C4 H4 C4 C5
|
|
BOND N1 O1 N1 C5
|
|
BOND C5 H51 C5 H52
|
|
|
|
|
|
|
|
IC HB1 SG *CB HB2 1.0925 111.06 -121.83 110.86 1.0913
|
|
IC HB1 SG *CB HB3 1.0925 111.06 118.86 107.10 1.0950
|
|
IC HB1 CB SG SD 1.0925 111.06 60.76 101.37 2.0637
|
|
IC CB SG SD CE 1.8162 101.37 -84.86 102.10 1.8379
|
|
IC SG SD CE C3 2.0637 102.10 165.46 109.29 1.4873
|
|
IC C3 SD *CE HE1 1.4873 109.29 -120.04 107.75 1.0968
|
|
IC HE1 SD *CE HE2 1.0968 107.75 -118.29 108.81 1.0956
|
|
IC SD CE C3 C2 1.8379 109.29 -73.06 125.15 1.5086
|
|
IC C2 CE *C3 C4 1.5086 125.15 -176.12 126.72 1.3514
|
|
IC CE C3 C2 N1 1.4873 125.15 -151.55 102.27 1.4769
|
|
IC N1 C3 *C2 H21 1.4769 102.27 -116.23 111.98 1.1121
|
|
IC H21 C3 *C2 H22 1.1121 111.98 -123.82 114.79 1.0984
|
|
IC CE C3 C4 C5 1.4873 126.72 176.13 108.46 1.5029
|
|
IC C5 C3 *C4 H4 1.5029 108.46 -178.27 125.43 1.0911
|
|
IC C5 C2 *N1 O1 1.4800 101.80 -119.07 111.62 1.3966
|
|
IC N1 C4 *C5 H51 1.4800 102.35 115.83 111.59 1.1128
|
|
IC N1 C4 *C5 H52 1.4800 102.35 -120.07 115.45 1.0959
|
|
|
|
RESI SM148 -1.000 ! ethoxy(methyl)phosphinic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HC11 HC12
|
|
ATOM HA2 HGA3 0.090 ! \ /
|
|
ATOM CA CG331 -0.270 ! HA3 HB1 C1-HC13
|
|
ATOM HA HGA3 0.090 ! | | |
|
|
ATOM CB CG321 -0.132 ! HA-CA--CB--OG--P1=O2
|
|
ATOM HB1 HGA2 0.090 ! | | |
|
|
ATOM HB2 HGA2 0.090 ! HA2 HB2 O1(-)
|
|
ATOM OG OG303 -0.388
|
|
ATOM P1 PG1 1.037
|
|
ATOM O1 OG2P1 -0.765
|
|
ATOM O2 OG2P1 -0.765
|
|
ATOM C1 CG331 -0.437
|
|
ATOM HC11 HGA3 0.090
|
|
ATOM HC12 HGA3 0.090
|
|
ATOM HC13 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB OG
|
|
BOND OG P1
|
|
BOND P1 O1 P1 O2 P1 C1
|
|
BOND C1 HC11 C1 HC12 C1 HC13
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5176 110.66 -121.02 108.63 1.0949
|
|
IC HA2 HA3 *CA HA 1.0949 108.63 -117.85 108.75 1.0942
|
|
IC HA3 CA CB OG 1.0984 110.66 -179.85 107.76 1.4265
|
|
IC OG CA *CB HB1 1.4265 107.76 -120.02 110.65 1.0983
|
|
IC HB1 CA *CB HB2 1.0983 110.65 -120.04 110.87 1.0979
|
|
IC CA CB OG P1 1.5176 107.76 -179.32 114.59 1.7062
|
|
IC CB OG P1 O1 1.4265 114.59 -62.54 107.89 1.5221
|
|
IC O1 OG *P1 O2 1.5221 107.89 133.47 108.30 1.5221
|
|
IC O1 OG *P1 C1 1.5221 107.89 -113.34 95.70 1.8295
|
|
IC OG P1 C1 HC11 1.7062 95.70 61.20 110.25 1.0929
|
|
IC HC11 P1 *C1 HC12 1.0929 110.25 119.45 108.42 1.0956
|
|
IC HC11 P1 *C1 HC13 1.0929 110.25 -121.39 110.19 1.0940
|
|
|
|
RESI SM149 0.000 ! ethyl phenylmethanesulfonate
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HH1 HI1
|
|
ATOM HA2 HGA3 0.090 ! \ /
|
|
ATOM CA CG331 -0.270 ! HA3 HB1 OD1 HE1 CH1--CI1
|
|
ATOM HA HGA3 0.090 ! | | || | // \\
|
|
GROUP ! HA-CA--CB--OG--SD--CE--CZ CJ-HJ
|
|
ATOM CB CG321 0.080 ! | | || | \ __ /
|
|
ATOM HB1 HGA2 0.090 ! HA2 HB2 OD2 HE2 CH2--CI2
|
|
ATOM HB2 HGA2 0.090 ! / \
|
|
ATOM OG OG303 -0.177 ! HH2 HI2
|
|
ATOM SD SG3O2 0.173
|
|
ATOM OD1 OG2P1 -0.315
|
|
ATOM OD2 OG2P1 -0.315
|
|
ATOM CE CG321 0.281
|
|
ATOM HE1 HGA2 0.090
|
|
ATOM HE2 HGA2 0.090
|
|
ATOM CZ CG2R61 -0.297
|
|
ATOM CH1 CG2R61 -0.052
|
|
ATOM HH1 HGR61 0.115
|
|
ATOM CH2 CG2R61 0.018
|
|
ATOM HH2 HGR61 0.115
|
|
ATOM CI1 CG2R61 -0.108
|
|
ATOM HI1 HGR61 0.115
|
|
ATOM CI2 CG2R61 -0.108
|
|
ATOM HI2 HGR61 0.115
|
|
ATOM CJ CG2R61 -0.115
|
|
ATOM HJ HGR61 0.115
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB OG
|
|
BOND OG SD
|
|
BOND SD OD1 SD OD2 SD CE
|
|
BOND CE HE1 CE HE2 CE CZ
|
|
BOND CZ CH1 CZ CH2
|
|
BOND CH1 HH1 CH1 CI1
|
|
BOND CH2 HH2 CH2 CI2
|
|
BOND CI1 HI1 CI1 CJ
|
|
BOND CI2 HI2 CI2 CJ
|
|
BOND CJ HJ
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5112 109.62 -120.74 108.64 1.0918
|
|
IC HA2 HA3 *CA HA 1.0918 108.64 -118.42 108.67 1.0915
|
|
IC HA3 CA CB OG 1.0938 109.62 -179.98 106.16 1.4615
|
|
IC OG CA *CB HB1 1.4615 106.16 118.30 112.07 1.0931
|
|
IC HB1 CA *CB HB2 1.0931 112.07 123.45 112.00 1.0934
|
|
IC CA CB OG SD 1.5112 106.16 -179.93 113.59 1.6412
|
|
IC CB OG SD CE 1.4615 113.59 -179.96 96.04 1.7886
|
|
IC CE OG *SD OD1 1.7886 96.04 -113.56 109.10 1.4627
|
|
IC OD1 OG *SD OD2 1.4627 109.10 -132.92 109.04 1.4630
|
|
IC OG SD CE CZ 1.6412 96.04 180.00 109.39 1.5016
|
|
IC CZ SD *CE HE1 1.5016 109.39 121.70 106.35 1.0939
|
|
IC HE1 SD *CE HE2 1.0939 106.35 116.47 106.37 1.0930
|
|
IC SD CE CZ CH2 1.7886 109.39 88.85 120.11 1.4002
|
|
IC CH2 CE *CZ CH1 1.4002 120.11 -177.70 120.11 1.4002
|
|
IC CE CZ CH1 CI1 1.5016 120.11 178.93 120.04 1.3946
|
|
IC CI1 CZ *CH1 HH1 1.3946 120.04 -179.84 119.71 1.0873
|
|
IC CE CZ CH2 CI2 1.5016 120.11 -178.88 120.04 1.3949
|
|
IC CI2 CZ *CH2 HH2 1.3949 120.04 179.74 119.75 1.0881
|
|
IC CZ CH1 CI1 CJ 1.4002 120.04 -0.61 120.17 1.3972
|
|
IC CJ CH1 *CI1 HI1 1.3972 120.17 -179.63 119.76 1.0872
|
|
IC CJ CH2 *CI2 HI2 1.3971 120.16 179.72 119.76 1.0872
|
|
IC CI2 CI1 *CJ HJ 1.3971 119.84 179.97 120.09 1.0872
|
|
|
|
RESI SM150 -1.000 ! (dimethylamino)(ethoxy)phosphinic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! H11 H12
|
|
ATOM HA2 HGA3 0.090 ! HA3 | /
|
|
ATOM CA CG331 -0.270 ! | HB1 O3 C1--H13
|
|
ATOM HA HGA3 0.090 ! | | || /
|
|
GROUP ! HA-CA--CB--OG--P--N1
|
|
ATOM CB CG321 -0.193 ! | | | \
|
|
ATOM HB1 HGA2 0.090 ! | HB2 O2(-) C2--H21
|
|
ATOM HB2 HGA2 0.090 ! HA2 | \
|
|
ATOM OG OG303 -0.393 ! H22 H23
|
|
ATOM P PG1 1.411
|
|
ATOM O2 OG2P1 -0.786
|
|
ATOM O3 OG2P1 -0.786
|
|
ATOM N1 NG2S3 -0.591
|
|
ATOM C1 CG331 -0.191
|
|
ATOM H11 HGA3 0.090
|
|
ATOM H12 HGA3 0.090
|
|
ATOM H13 HGA3 0.090
|
|
ATOM C2 CG331 -0.191
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB OG
|
|
BOND OG P
|
|
BOND P O2 P O3 P N1
|
|
BOND N1 C1 N1 C2
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5182 110.61 -120.90 108.68 1.0950
|
|
IC HA2 HA3 *CA HA 1.0950 108.68 -117.85 108.92 1.0935
|
|
IC HA3 CA CB OG 1.0977 110.61 179.39 107.42 1.4285
|
|
IC OG CA *CB HB1 1.4285 107.42 -119.91 110.35 1.0995
|
|
IC HB1 CA *CB HB2 1.0995 110.35 -119.98 111.46 1.0967
|
|
IC CA CB OG P 1.5182 107.42 176.38 115.22 1.6899
|
|
IC CB OG P N1 1.4285 115.22 -157.33 95.21 1.7314
|
|
IC N1 OG *P O2 1.7314 95.21 114.19 106.62 1.5232
|
|
IC O2 OG *P O3 1.5232 106.62 134.61 110.53 1.5155
|
|
IC OG P N1 C1 1.6899 95.21 72.53 114.79 1.4559
|
|
IC C1 P *N1 C2 1.4559 114.79 131.38 114.55 1.4570
|
|
IC P N1 C1 H11 1.7314 114.79 -47.93 109.33 1.0925
|
|
IC H11 N1 *C1 H12 1.0925 109.33 120.49 112.58 1.1039
|
|
IC H11 N1 *C1 H13 1.0925 109.33 -118.79 109.08 1.0991
|
|
IC P N1 C2 H21 1.7314 114.55 46.55 108.96 1.0912
|
|
IC H21 N1 *C2 H22 1.0912 108.96 119.34 109.08 1.0994
|
|
IC H21 N1 *C2 H23 1.0912 108.96 -120.85 112.74 1.1068
|
|
|
|
RESI SM151 0.000 ! dimethyl methylphosphonate
|
|
GROUP
|
|
ATOM HB1 HGA3 0.090 ! HC11 HC12
|
|
ATOM CB CG331 0.035 ! | /
|
|
ATOM HB3 HGA3 0.090 ! HB1 C1--HC13 H22
|
|
ATOM HB2 HGA3 0.090 ! | | /
|
|
ATOM OG OG303 -0.613 ! HB3--CB--OG--P1--O2--C2-H2
|
|
ATOM P1 PG0 1.673 ! | || \
|
|
ATOM C1 CG331 -0.503 ! HB2 O1 H21
|
|
ATOM HC11 HGA3 0.090
|
|
ATOM HC12 HGA3 0.090
|
|
ATOM HC13 HGA3 0.090
|
|
ATOM O1 OG2P1 -0.804
|
|
ATOM O2 OG303 -0.474
|
|
ATOM C2 CG331 -0.124
|
|
ATOM H2 HGA3 0.090
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
|
|
BOND HB1 CB
|
|
BOND CB HB3 CB HB2 CB OG
|
|
BOND OG P1
|
|
BOND P1 C1 P1 O1 P1 O2
|
|
BOND C1 HC11 C1 HC12 C1 HC13
|
|
BOND O2 C2
|
|
BOND C2 H2 C2 H21 C2 H22
|
|
|
|
|
|
|
|
IC OG HB1 *CB HB3 1.4392 111.03 117.01 109.94 1.0891
|
|
IC HB3 HB1 *CB HB2 1.0891 109.94 120.38 109.89 1.0935
|
|
IC HB1 CB OG P1 1.0927 111.03 -45.03 120.30 1.6280
|
|
IC CB OG P1 O2 1.4392 120.30 48.80 104.71 1.6277
|
|
IC O2 OG *P1 O1 1.6277 104.71 126.09 111.20 1.4836
|
|
IC O1 OG *P1 C1 1.4836 111.20 128.54 106.36 1.7997
|
|
IC OG P1 C1 HC11 1.6280 106.36 59.10 111.58 1.0923
|
|
IC HC11 P1 *C1 HC12 1.0923 111.58 120.05 108.91 1.0919
|
|
IC HC11 P1 *C1 HC13 1.0923 111.58 -121.14 109.14 1.0920
|
|
IC OG P1 O2 C2 1.6280 104.71 82.65 116.18 1.4478
|
|
IC P1 O2 C2 H2 1.6277 116.18 56.14 110.18 1.0906
|
|
IC H2 O2 *C2 H21 1.0906 110.18 119.75 105.89 1.0885
|
|
IC H2 O2 *C2 H22 1.0906 110.18 -121.24 110.30 1.0933
|
|
|
|
RESI SM152 0.000 ! (nitrososulfanyl)ethane
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1
|
|
ATOM HA2 HGA3 0.090 ! | | __
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--ND--OE
|
|
ATOM HA HGA3 0.090 ! | |
|
|
ATOM CB CG321 0.050 ! HA3 HB2
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.023
|
|
ATOM ND NG2D1 -0.106
|
|
ATOM OE OG2D1 -0.101
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG ND
|
|
BOND ND OE
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5235 109.92 -121.79 108.19 1.0926
|
|
IC HA2 HA3 *CA HA 1.0926 108.19 -117.09 108.46 1.0928
|
|
IC HA3 CA CB SG 1.0947 109.92 -179.94 113.20 1.8111
|
|
IC SG CA *CB HB1 1.8111 113.20 -117.62 111.15 1.0964
|
|
IC HB1 CA *CB HB2 1.0964 111.15 -120.25 111.38 1.0925
|
|
IC CA CB SG ND 1.5235 113.20 -112.39 94.34 1.8066
|
|
IC CB SG ND OE 1.8111 94.34 178.98 115.33 1.2145
|
|
|
|
RESI SM153 0.000 ! [(1E)-prop-1-en-1-yl]benzene
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HZ1 HH1
|
|
ATOM CB CG331 -0.270 ! | |
|
|
ATOM HB1 HGA3 0.090 ! HB1 HG CZ1--CH1
|
|
ATOM HB2 HGA3 0.090 ! | | // \\
|
|
ATOM CG CG2DC1 -0.078 ! HB3--CB--CG==CD--CE CJ--HJ
|
|
ATOM HG HGA4 0.132 ! | | \ __ /
|
|
ATOM CD CG2DC1 -0.164 ! HB2 HD CZ2--CH2
|
|
ATOM HD HGA4 0.146 ! | |
|
|
ATOM CE CG2R61 -0.032 ! HZ2 HH2
|
|
ATOM CZ1 CG2R61 -0.119
|
|
ATOM HZ1 HGR61 0.115
|
|
ATOM CZ2 CG2R61 -0.115
|
|
ATOM HZ2 HGR61 0.115
|
|
ATOM CH1 CG2R61 -0.115
|
|
ATOM HH1 HGR61 0.115
|
|
ATOM CH2 CG2R61 -0.115
|
|
ATOM HH2 HGR61 0.115
|
|
ATOM CJ CG2R61 -0.115
|
|
ATOM HJ HGR61 0.115
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG CG CD
|
|
BOND CD HD CD CE
|
|
BOND CE CZ1 CE CZ2
|
|
BOND CZ1 HZ1 CZ1 CH1
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CH1 HH1 CH1 CJ
|
|
BOND CH2 HH2 CH2 CJ
|
|
BOND CJ HJ
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4978 111.13 121.58 107.01 1.0953
|
|
IC HB1 HB3 *CB HB2 1.0953 107.01 116.42 108.14 1.0943
|
|
IC HB3 CB CG CD 1.0958 111.13 -119.57 124.25 1.3450
|
|
IC CD CB *CG HG 1.3450 124.25 -179.44 116.59 1.0900
|
|
IC CB CG CD CE 1.4978 124.25 179.59 125.27 1.4699
|
|
IC CE CG *CD HD 1.4699 125.27 178.21 118.51 1.0914
|
|
IC CG CD CE CZ2 1.3450 125.27 -28.82 122.15 1.4050
|
|
IC CZ2 CD *CE CZ1 1.4050 122.15 -179.66 119.52 1.4044
|
|
IC CD CE CZ1 CH1 1.4699 119.52 -178.96 120.97 1.3951
|
|
IC CH1 CE *CZ1 HZ1 1.3951 120.97 179.36 119.22 1.0886
|
|
IC CD CE CZ2 CH2 1.4699 122.15 178.67 120.76 1.3939
|
|
IC CH2 CE *CZ2 HZ2 1.3939 120.76 178.63 119.52 1.0881
|
|
IC CE CZ1 CH1 CJ 1.4044 120.97 -0.38 120.08 1.3960
|
|
IC CJ CZ1 *CH1 HH1 1.3960 120.08 -179.89 119.76 1.0878
|
|
IC CJ CZ2 *CH2 HH2 1.3979 120.28 178.82 119.71 1.0873
|
|
IC CH2 CH1 *CJ HJ 1.3979 119.56 -179.51 120.25 1.0871
|
|
|
|
RESI SM156 0.000 ! (dimethoxyphosphoryl)dimethylamine
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! H12 H13 H21 H22
|
|
ATOM CB CG331 -0.047 ! \| | /
|
|
ATOM HB1 HGA3 0.090 ! H11-C1 C2-H23
|
|
ATOM HB2 HGA3 0.090 ! \ /
|
|
ATOM OG OG303 -0.412 ! HB1 N1 H31
|
|
ATOM P1 PG0 1.133 ! | | |
|
|
ATOM O1 OG2P1 -0.671 ! HB3--CB--OG--P1--O2--C3--H33
|
|
ATOM N1 NG2S3 -0.287 ! | || |
|
|
ATOM O2 OG303 -0.412 ! HB2 O1 H32
|
|
ATOM C1 CG331 -0.169
|
|
ATOM H11 HGA3 0.090
|
|
ATOM H12 HGA3 0.090
|
|
ATOM H13 HGA3 0.090
|
|
ATOM C2 CG331 -0.169
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
ATOM C3 CG331 -0.046
|
|
ATOM H31 HGA3 0.090
|
|
ATOM H32 HGA3 0.090
|
|
ATOM H33 HGA3 0.090
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB OG
|
|
BOND OG P1
|
|
BOND P1 O1 P1 N1 P1 O2
|
|
BOND N1 C1 N1 C2
|
|
BOND O2 C3
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
|
|
|
|
|
|
IC OG HB3 *CB HB1 1.4473 105.61 119.03 109.92 1.0919
|
|
IC HB1 HB3 *CB HB2 1.0919 109.92 121.39 110.80 1.0909
|
|
IC HB3 CB OG P1 1.0899 105.61 -173.92 116.12 1.6232
|
|
IC CB OG P1 N1 1.4473 116.12 160.64 99.35 1.6776
|
|
IC N1 OG *P1 O2 1.6776 99.35 106.60 106.06 1.6190
|
|
IC N1 OG *P1 O1 1.6776 99.35 -130.23 114.98 1.4870
|
|
IC OG P1 N1 C1 1.6232 99.35 -53.52 117.01 1.4660
|
|
IC C1 P1 *N1 C2 1.4660 117.01 -133.86 114.03 1.4688
|
|
IC P1 N1 C1 H11 1.6776 117.01 48.73 109.48 1.0895
|
|
IC H11 N1 *C1 H12 1.0895 109.48 -121.81 112.26 1.0985
|
|
IC H11 N1 *C1 H13 1.0895 109.48 118.37 108.19 1.0939
|
|
IC P1 N1 C2 H21 1.6776 114.03 -162.29 108.44 1.0943
|
|
IC H21 N1 *C2 H22 1.0943 108.44 -120.43 112.17 1.0978
|
|
IC H21 N1 *C2 H23 1.0943 108.44 118.61 109.62 1.0907
|
|
IC OG P1 O2 C3 1.6232 106.06 -48.89 118.94 1.4431
|
|
IC P1 O2 C3 H31 1.6190 118.94 55.30 110.45 1.0919
|
|
IC H31 O2 *C3 H32 1.0919 110.45 -121.40 110.51 1.0913
|
|
IC H31 O2 *C3 H33 1.0919 110.45 119.08 105.73 1.0893
|
|
|
|
RESI SM157 0.000 ! dimethyl methylphosphonate
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 O6 H21
|
|
ATOM CB CG331 -0.042 ! | || |
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB--OG--P1--O5--C2--H23
|
|
ATOM HB2 HGA3 0.090 ! | | |
|
|
ATOM OG OG303 -0.394 ! HB2 C4-H41 H22
|
|
ATOM P1 PG0 1.014 ! / \
|
|
ATOM O6 OG2P1 -0.653 ! H42 H43
|
|
ATOM O5 OG303 -0.394
|
|
ATOM C4 CG331 -0.299
|
|
ATOM H41 HGA3 0.090
|
|
ATOM H42 HGA3 0.090
|
|
ATOM H43 HGA3 0.090
|
|
ATOM C2 CG331 -0.042
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB OG
|
|
BOND OG P1
|
|
BOND P1 O6 P1 O5 P1 C4
|
|
BOND O5 C2
|
|
BOND C4 H41 C4 H42 C4 H43
|
|
BOND C2 H21 C2 H22 C2 H23
|
|
|
|
|
|
|
|
IC OG HB3 *CB HB1 1.4432 106.09 -119.89 110.54 1.0912
|
|
IC HB1 HB3 *CB HB2 1.0912 110.54 -121.24 109.49 1.0937
|
|
IC HB3 CB OG P1 1.0885 106.09 -160.92 118.51 1.6272
|
|
IC CB OG P1 O5 1.4432 118.51 -96.51 106.31 1.6268
|
|
IC O5 OG *P1 O6 1.6268 106.31 126.89 114.21 1.4912
|
|
IC O6 OG *P1 C4 1.4912 114.21 128.81 100.51 1.7925
|
|
IC OG P1 C4 H41 1.6272 100.51 54.47 110.02 1.0913
|
|
IC H41 P1 *C4 H42 1.0913 110.02 120.10 109.30 1.0900
|
|
IC H41 P1 *C4 H43 1.0913 110.02 -120.07 109.29 1.0908
|
|
IC OG P1 O5 C2 1.6272 106.31 96.45 118.48 1.4441
|
|
IC P1 O5 C2 H21 1.6268 118.48 41.03 110.52 1.0912
|
|
IC H21 O5 *C2 H22 1.0912 110.52 -121.74 110.17 1.0927
|
|
IC H21 O5 *C2 H23 1.0912 110.52 119.87 106.05 1.0895
|
|
|
|
RESI SM158 0.000 ! trimethyl phosphate
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 O3P H11
|
|
ATOM CB CG331 -0.032 ! | || |
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB--OG--P--O1P--C1--H12
|
|
ATOM HB2 HGA3 0.090 ! | | \
|
|
ATOM OG OG303 -0.341 ! HB O2P H13
|
|
ATOM P PG0 0.884 ! |
|
|
ATOM O3P OG2P1 -0.573 ! HP1-C1P
|
|
ATOM O2P OG303 -0.341 ! / \
|
|
ATOM O1P OG303 -0.341 ! HP2 HP3
|
|
ATOM C1 CG331 -0.033
|
|
ATOM H11 HGA3 0.090
|
|
ATOM H12 HGA3 0.090
|
|
ATOM H13 HGA3 0.090
|
|
ATOM C1P CG331 -0.033
|
|
ATOM HP1 HGA3 0.090
|
|
ATOM HP2 HGA3 0.090
|
|
ATOM HP3 HGA3 0.090
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB OG
|
|
BOND OG P
|
|
BOND P O3P P O2P P O1P
|
|
BOND O2P C1P
|
|
BOND O1P C1
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
BOND C1P HP1 C1P HP2 C1P HP3
|
|
|
|
|
|
|
|
IC OG HB3 *CB HB1 1.4473 109.78 -116.03 109.96 1.0881
|
|
IC HB1 HB3 *CB HB2 1.0881 109.96 -122.17 110.31 1.0909
|
|
IC HB3 CB OG P 1.0921 109.78 68.25 116.72 1.6072
|
|
IC CB OG P O2P 1.4473 116.72 -82.32 101.80 1.6076
|
|
IC O2P OG *P O1P 1.6076 101.80 -104.87 101.80 1.6077
|
|
IC O2P OG *P O3P 1.6076 101.80 127.56 116.33 1.4850
|
|
IC OG P O1P C1 1.6072 101.80 -82.38 116.69 1.4468
|
|
IC P O1P C1 H11 1.6077 116.69 -53.48 110.34 1.0910
|
|
IC H11 O1P *C1 H12 1.0910 110.34 121.82 109.87 1.0915
|
|
IC H11 O1P *C1 H13 1.0910 110.34 -119.56 105.77 1.0887
|
|
IC OG P O2P C1P 1.6072 101.80 172.71 116.69 1.4469
|
|
IC P O2P C1P HP1 1.6076 116.69 -53.47 110.33 1.0909
|
|
IC HP1 O2P *C1P HP2 1.0909 110.33 121.75 109.78 1.0922
|
|
IC HP1 O2P *C1P HP3 1.0909 110.33 -119.65 105.86 1.0882
|
|
|
|
RESI SM159 0.000 ! 2-methyl-2H-1,2,3,4-tetrazole
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 ND1--NE1
|
|
ATOM CB CG331 -0.180 ! | / |
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB--NG |
|
|
ATOM HB2 HGA3 0.090 ! | \ __ |
|
|
ATOM NG NG2R51 0.721 ! HB2 ND2--CE2-HE2
|
|
ATOM ND1 NG2R50 -0.275
|
|
ATOM ND2 NG2R50 -0.619
|
|
ATOM NE1 NG2R50 -0.475
|
|
ATOM CE2 CG2R53 0.462
|
|
ATOM HE2 HGR52 0.096
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB NG
|
|
BOND NG ND1 NG ND2
|
|
BOND ND1 NE1
|
|
BOND ND2 CE2
|
|
BOND NE1 CE2
|
|
BOND CE2 HE2
|
|
|
|
|
|
|
|
IC NG HB3 *CB HB1 1.4521 109.18 -117.34 110.74 1.0886
|
|
IC HB1 HB3 *CB HB2 1.0886 110.74 -122.80 110.14 1.0901
|
|
IC HB3 CB NG ND1 1.0895 109.18 -119.68 122.29 1.3440
|
|
IC ND1 CB *NG ND2 1.3440 122.29 180.00 122.89 1.3302
|
|
IC CB NG ND1 NE1 1.4521 122.29 180.00 105.20 1.3352
|
|
IC CB NG ND2 CE2 1.4521 122.89 180.00 100.53 1.3462
|
|
IC NE1 ND2 *CE2 HE2 1.3491 113.50 180.00 122.70 1.0798
|
|
|
|
RESI SM160 0.000 ! 1-methyl-2-(trifluoromethyl)benzene
|
|
GROUP
|
|
ATOM CA CG331 -0.270 ! FH1 FH2 FH3
|
|
ATOM HB1 HGA3 0.090 ! \ | /
|
|
ATOM HB2 HGA3 0.090 ! CH1 HD1
|
|
ATOM HB3 HGA3 0.090 ! HB3 | /
|
|
GROUP ! | CG1--CD1
|
|
ATOM CB CG2R61 0.242 ! | // \\
|
|
ATOM CG1 CG2R61 -0.354 ! HB2-CA--CB CE--HE
|
|
ATOM CH1 CG302 0.512 ! | \ __ /
|
|
ATOM FH1 FGA3 -0.183 ! | CG2--CD2
|
|
ATOM FH2 FGA3 -0.183 ! HB1 | |
|
|
ATOM FH3 FGA3 -0.183 ! HG2 HD2
|
|
ATOM CG2 CG2R61 -0.115
|
|
ATOM HG2 HGR61 0.115
|
|
ATOM CD1 CG2R61 0.007
|
|
ATOM HD1 HGR61 0.142
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE CG2R61 -0.115
|
|
ATOM HE HGR61 0.115
|
|
|
|
BOND CA HB1 CA HB2 CA HB3 CA CB
|
|
BOND CB CG1 CB CG2
|
|
BOND CG1 CH1 CG1 CD1
|
|
BOND CH1 FH1 CH1 FH2 CH1 FH3
|
|
BOND CG2 HG2 CG2 CD2
|
|
BOND CD1 HD1 CD1 CE
|
|
BOND CD2 HD2 CD2 CE
|
|
BOND CE HE
|
|
|
|
|
|
|
|
IC HB1 CB *CA HB2 1.0935 109.80 -120.16 111.75 1.0914
|
|
IC HB1 CB *CA HB3 1.0935 109.80 119.67 111.15 1.0935
|
|
IC HB1 CA CB CG1 1.0935 109.80 165.44 122.83 1.4080
|
|
IC CG1 CA *CB CG2 1.4080 122.83 177.68 119.75 1.3986
|
|
IC CA CB CG1 CH1 1.5092 122.83 -3.44 119.91 1.4993
|
|
IC CH1 CB *CG1 CD1 1.4993 119.91 -177.77 121.29 1.3974
|
|
IC CB CG1 CH1 FH1 1.4080 119.91 174.82 112.55 1.3533
|
|
IC FH1 CG1 *CH1 FH2 1.3533 112.55 119.99 111.80 1.3587
|
|
IC FH1 CG1 *CH1 FH3 1.3533 112.55 -120.31 112.02 1.3567
|
|
IC CA CB CG2 CD2 1.5092 119.75 -178.62 121.78 1.3958
|
|
IC CD2 CB *CG2 HG2 1.3958 121.78 -179.35 118.79 1.0880
|
|
IC CB CG1 CD1 CE 1.4080 121.29 -1.00 120.05 1.3940
|
|
IC CE CG1 *CD1 HD1 1.3940 120.05 -179.50 119.68 1.0855
|
|
IC CE CG2 *CD2 HD2 1.3934 119.88 179.73 119.88 1.0880
|
|
IC CD2 CD1 *CE HE 1.3934 119.60 179.44 119.90 1.0873
|
|
|
|
RESI SM161 0.000 ! 1-methyl-3-(trifluoromethyl)benzene
|
|
GROUP
|
|
ATOM CA CG331 -0.270 ! FH1 FH2 FH3
|
|
ATOM HA1 HGA3 0.090 ! \ | /
|
|
ATOM HA2 HGA3 0.090 ! HG1 CH1
|
|
ATOM HA3 HGA3 0.090 ! | |
|
|
ATOM CB CG2R61 -0.000 ! HA2 CG1--CD1
|
|
ATOM CG1 CG2R61 0.093 ! | // \\
|
|
ATOM HG1 HGR61 0.115 ! HA1-CA--CB CE--HE
|
|
ATOM CG2 CG2R61 -0.115 ! | \ __ /
|
|
ATOM HG2 HGR61 0.115 ! HA3 CG2--CD2
|
|
ATOM CD1 CG2R61 -0.332 ! | |
|
|
ATOM CH1 CG302 0.523 ! HG2 HD2
|
|
ATOM FH1 FGA3 -0.202
|
|
ATOM FH2 FGA3 -0.202
|
|
ATOM FH3 FGA3 -0.202
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE CG2R61 0.092
|
|
ATOM HE HGR61 0.115
|
|
|
|
BOND CA HA1 CA HA2 CA HA3 CA CB
|
|
BOND CB CG1 CB CG2
|
|
BOND CG1 HG1 CG1 CD1
|
|
BOND CG2 HG2 CG2 CD2
|
|
BOND CD1 CH1 CD1 CE
|
|
BOND CH1 FH1 CH1 FH2 CH1 FH3
|
|
BOND CD2 HD2 CD2 CE
|
|
BOND CE HE
|
|
|
|
|
|
|
|
IC HA1 CB *CA HA2 1.0937 111.02 -120.43 111.10 1.0929
|
|
IC HA1 CB *CA HA3 1.0937 111.02 119.73 110.96 1.0957
|
|
IC HA1 CA CB CG1 1.0937 111.02 148.47 120.68 1.3983
|
|
IC CG1 CA *CB CG2 1.3983 120.68 178.00 120.79 1.4014
|
|
IC CA CB CG1 CD1 1.5064 120.68 177.92 120.39 1.3968
|
|
IC CD1 CB *CG1 HG1 1.3968 120.39 -179.65 119.97 1.0875
|
|
IC CA CB CG2 CD2 1.5064 120.79 -178.01 120.99 1.3953
|
|
IC CD2 CB *CG2 HG2 1.3953 120.99 -179.89 119.41 1.0884
|
|
IC CB CG1 CD1 CH1 1.3983 120.39 176.52 119.38 1.4964
|
|
IC CH1 CG1 *CD1 CE 1.4964 119.38 -176.25 120.88 1.3966
|
|
IC CG1 CD1 CH1 FH1 1.3968 119.38 32.40 112.00 1.3546
|
|
IC FH1 CD1 *CH1 FH2 1.3546 112.00 -119.73 111.69 1.3559
|
|
IC FH1 CD1 *CH1 FH3 1.3546 112.00 120.52 111.97 1.3549
|
|
IC CE CG2 *CD2 HD2 1.3942 120.34 -179.94 119.91 1.0876
|
|
IC CD2 CD1 *CE HE 1.3942 118.89 -179.61 120.21 1.0858
|
|
|
|
RESI SM162 0.000 ! 1-methyl-4-(trifluoromethyl)benzene
|
|
GROUP
|
|
ATOM CA CG331 -0.270 ! HG1 HD1
|
|
ATOM HA1 HGA3 0.090 ! | |
|
|
ATOM HA2 HGA3 0.090 ! HA2 CG1--CD1 FH1
|
|
ATOM HA3 HGA3 0.090 ! | // \\ /
|
|
GROUP ! HA1-CA--CB CE--CH--FH2
|
|
ATOM CB CG2R61 0.162 ! | \ __ / \
|
|
ATOM CG1 CG2R61 -0.068 ! HA3 CG2--CD2 FH3
|
|
ATOM HG1 HGR61 0.115 ! | |
|
|
ATOM CG2 CG2R61 -0.068 ! HG2 HD2
|
|
ATOM HG2 HGR61 0.115
|
|
ATOM CD1 CG2R61 -0.181
|
|
ATOM HD1 HGR61 0.211
|
|
ATOM CD2 CG2R61 -0.181
|
|
ATOM HD2 HGR61 0.211
|
|
ATOM CE CG2R61 -0.374
|
|
ATOM CH CG302 0.553
|
|
ATOM FH1 FGA3 -0.165
|
|
ATOM FH2 FGA3 -0.165
|
|
ATOM FH3 FGA3 -0.165
|
|
|
|
BOND CA HA1 CA HA2 CA HA3 CA CB
|
|
BOND CB CG1 CB CG2
|
|
BOND CG1 HG1 CG1 CD1
|
|
BOND CG2 HG2 CG2 CD2
|
|
BOND CD1 HD1 CD1 CE
|
|
BOND CD2 HD2 CD2 CE
|
|
BOND CE CH
|
|
BOND CH FH1 CH FH2 CH FH3
|
|
|
|
|
|
|
|
IC HA1 CB *CA HA2 1.0948 111.00 -119.79 111.05 1.0934
|
|
IC HA1 CB *CA HA3 1.0948 111.00 119.79 111.07 1.0935
|
|
IC HA1 CA CB CG2 1.0948 111.00 89.50 120.82 1.4010
|
|
IC CG2 CA *CB CG1 1.4010 120.82 -178.22 120.82 1.4010
|
|
IC CA CB CG1 CD1 1.5060 120.82 178.28 121.20 1.3941
|
|
IC CD1 CB *CG1 HG1 1.3941 121.20 179.49 119.47 1.0879
|
|
IC CA CB CG2 CD2 1.5060 120.82 -178.24 121.20 1.3941
|
|
IC CD2 CB *CG2 HG2 1.3941 121.20 -179.54 119.50 1.0888
|
|
IC CB CG1 CD1 CE 1.4010 121.20 0.08 119.46 1.3972
|
|
IC CE CG1 *CD1 HD1 1.3972 119.46 179.25 120.46 1.0853
|
|
IC CE CG2 *CD2 HD2 1.3972 119.46 -179.09 120.46 1.0853
|
|
IC CD2 CD1 *CE CH 1.3972 120.33 -176.70 119.79 1.4939
|
|
IC CD1 CE CH FH1 1.3972 119.79 -31.34 111.96 1.3547
|
|
IC FH1 CE *CH FH2 1.3547 111.96 119.68 111.73 1.3566
|
|
IC FH1 CE *CH FH3 1.3547 111.96 -120.58 112.01 1.3546
|
|
|
|
RESI SM163 0.000 ! 1,1,1-trifluoro-2-methylpropane
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! FD1 FD2
|
|
ATOM CB CG331 -0.270 ! | /
|
|
ATOM HB1 HGA3 0.090 ! HB1 CD1--FD3
|
|
ATOM HB2 HGA3 0.090 ! | /
|
|
ATOM CG CG311 0.122 ! HB3--CB--CG-HG
|
|
ATOM HG HGA1 0.090 ! | \
|
|
ATOM CD1 CG302 0.138 ! HB2 CD2--HD21
|
|
ATOM FD1 FGA3 -0.121 ! / \
|
|
ATOM FD2 FGA3 -0.121 ! HD23 HD22
|
|
ATOM FD3 FGA3 -0.121
|
|
ATOM CD2 CG331 -0.257
|
|
ATOM HD21 HGA3 0.090
|
|
ATOM HD22 HGA3 0.090
|
|
ATOM HD23 HGA3 0.090
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG CG CD1 CG CD2
|
|
BOND CD1 FD1 CD1 FD2 CD1 FD3
|
|
BOND CD2 HD21 CD2 HD22 CD2 HD23
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5268 109.73 -120.64 108.35 1.0927
|
|
IC HB1 HB3 *CB HB2 1.0927 108.35 -117.59 108.37 1.0931
|
|
IC HB3 CB CG CD1 1.0926 109.73 177.18 110.38 1.5091
|
|
IC CD1 CB *CG CD2 1.5091 110.38 123.43 112.08 1.5272
|
|
IC CD1 CB *CG HG 1.5091 110.38 -115.04 109.47 1.0958
|
|
IC CB CG CD1 FD1 1.5268 110.38 62.15 111.89 1.3566
|
|
IC FD1 CG *CD1 FD2 1.3566 111.89 -120.02 111.81 1.3553
|
|
IC FD1 CG *CD1 FD3 1.3566 111.89 120.08 111.83 1.3550
|
|
IC CB CG CD2 HD21 1.5268 112.08 -59.97 110.42 1.0927
|
|
IC HD21 CG *CD2 HD22 1.0927 110.42 119.28 109.72 1.0932
|
|
IC HD21 CG *CD2 HD23 1.0927 110.42 -120.64 111.39 1.0919
|
|
|
|
RESI SM164 0.000 ! 1-methyl-2-(trifluoromethyl)benzene
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! FH1 FH2 FH3
|
|
ATOM CB CG331 -0.270 ! \ | /
|
|
ATOM HB1 HGA3 0.090 ! CH1 HE1
|
|
ATOM HB2 HGA3 0.090 ! | |
|
|
ATOM CG CG2R61 0.246 ! HB1 CD1--CE1
|
|
ATOM CD1 CG2R61 -0.360 ! | // \\
|
|
ATOM CH1 CG302 0.503 ! HB3--CB--CG CZ--HZ
|
|
ATOM FH1 FGA3 -0.180 ! | \ __ /
|
|
ATOM FH2 FGA3 -0.180 ! HB2 CD2--CE2
|
|
ATOM FH3 FGA3 -0.180 ! | |
|
|
ATOM CD2 CG2R61 -0.115 ! HD2 HE2
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 0.009
|
|
ATOM HE1 HGR61 0.142
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 -0.115
|
|
ATOM HZ HGR61 0.115
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 CH1 CD1 CE1
|
|
BOND CH1 FH1 CH1 FH2 CH1 FH3
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ HZ
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5092 111.11 -122.63 107.58 1.0908
|
|
IC HB1 HB3 *CB HB2 1.0908 107.58 -116.76 108.20 1.0937
|
|
IC HB3 CB CG CD1 1.0940 111.11 -75.00 122.83 1.4080
|
|
IC CD1 CB *CG CD2 1.4080 122.83 177.73 119.75 1.3986
|
|
IC CB CG CD1 CH1 1.5092 122.83 -3.35 119.92 1.4993
|
|
IC CH1 CG *CD1 CE1 1.4993 119.92 -177.91 121.29 1.3974
|
|
IC CG CD1 CH1 FH1 1.4080 119.92 54.43 112.01 1.3563
|
|
IC FH1 CD1 *CH1 FH2 1.3563 112.01 -119.66 111.80 1.3594
|
|
IC FH1 CD1 *CH1 FH3 1.3563 112.01 120.33 112.55 1.3533
|
|
IC CB CG CD2 CE2 1.5092 119.75 -178.62 121.78 1.3958
|
|
IC CE2 CG *CD2 HD2 1.3958 121.78 -179.35 118.79 1.0880
|
|
IC CG CD1 CE1 CZ 1.4080 121.29 -0.91 120.05 1.3940
|
|
IC CZ CD1 *CE1 HE1 1.3940 120.05 -179.54 119.69 1.0855
|
|
IC CZ CD2 *CE2 HE2 1.3934 119.88 179.73 119.88 1.0880
|
|
IC CE2 CE1 *CZ HZ 1.3934 119.60 179.50 119.86 1.0868
|
|
|
|
RESI SM165 0.000 ! 1-methyl-3-(trifluoromethyl)benzene
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! FH1 FH2 FH3
|
|
ATOM CB CG331 -0.270 ! \ | /
|
|
ATOM HB1 HGA3 0.090 ! HD1 CH1
|
|
ATOM HB2 HGA3 0.090 ! | |
|
|
ATOM CG CG2R61 0.126 ! HB1 CD1--CE1
|
|
ATOM CD1 CG2R61 -0.139 ! | // \\
|
|
ATOM HD1 HGR61 0.190 ! HB3--CB--CG CZ--HZ
|
|
ATOM CD2 CG2R61 -0.063 ! | \ __ /
|
|
ATOM HD2 HGR61 0.115 ! HB2 CD2--CE2
|
|
ATOM CE1 CG2R61 -0.374 ! | |
|
|
ATOM CH1 CG302 0.553 ! HD2 HE2
|
|
ATOM FH1 FGA3 -0.167
|
|
ATOM FH2 FGA3 -0.167
|
|
ATOM FH3 FGA3 -0.167
|
|
ATOM CE2 CG2R61 -0.051
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 -0.177
|
|
ATOM HZ HGR61 0.206
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 CH1 CE1 CZ
|
|
BOND CH1 FH1 CH1 FH2 CH1 FH3
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ HZ
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5064 110.98 -121.78 107.75 1.0932
|
|
IC HB1 HB3 *CB HB2 1.0932 107.75 -116.46 107.72 1.0939
|
|
IC HB3 CB CG CD1 1.0947 110.98 -91.76 120.68 1.3983
|
|
IC CD1 CB *CG CD2 1.3983 120.68 177.95 120.79 1.4014
|
|
IC CB CG CD1 CE1 1.5064 120.68 177.96 120.39 1.3968
|
|
IC CE1 CG *CD1 HD1 1.3968 120.39 -179.81 119.97 1.0875
|
|
IC CB CG CD2 CE2 1.5064 120.79 -178.01 120.99 1.3953
|
|
IC CE2 CG *CD2 HD2 1.3953 120.99 -179.89 119.41 1.0884
|
|
IC CG CD1 CE1 CH1 1.3983 120.39 176.47 119.38 1.4964
|
|
IC CH1 CD1 *CE1 CZ 1.4964 119.38 -176.30 120.88 1.3966
|
|
IC CD1 CE1 CH1 FH1 1.3968 119.38 -87.33 111.70 1.3560
|
|
IC FH1 CE1 *CH1 FH2 1.3560 111.70 119.69 112.00 1.3546
|
|
IC FH1 CE1 *CH1 FH3 1.3560 111.70 -119.76 111.98 1.3545
|
|
IC CZ CD2 *CE2 HE2 1.3942 120.34 -179.94 119.91 1.0876
|
|
IC CE2 CE1 *CZ HZ 1.3942 118.89 -179.55 120.25 1.0865
|
|
|
|
RESI SM166 0.000 ! 1-methyl-4-(trifluoromethyl)benzene
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1 HE1
|
|
ATOM CB CG331 -0.270 ! | |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CD1--CE1 FH1
|
|
ATOM HB2 HGA3 0.090 ! | // \\ /
|
|
ATOM CG CG2R61 0.165 ! HB3--CB--CG CZ--CH--FH2
|
|
ATOM CD1 CG2R61 -0.068 ! | \ __ / \
|
|
ATOM HD1 HGR61 0.115 ! HB2 CD2--CE2 FH3
|
|
ATOM CD2 CG2R61 -0.068 ! | |
|
|
ATOM HD2 HGR61 0.115 ! HD2 HE2
|
|
ATOM CE1 CG2R61 -0.181
|
|
ATOM HE1 HGR61 0.211
|
|
ATOM CE2 CG2R61 -0.181
|
|
ATOM HE2 HGR61 0.211
|
|
ATOM CZ CG2R61 -0.374
|
|
ATOM CH CG302 0.553
|
|
ATOM FH1 FGA3 -0.166
|
|
ATOM FH2 FGA3 -0.166
|
|
ATOM FH3 FGA3 -0.166
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ CH
|
|
BOND CH FH1 CH FH2 CH FH3
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5070 110.94 -121.81 107.71 1.0932
|
|
IC HB1 HB3 *CB HB2 1.0932 107.71 -116.43 107.65 1.0935
|
|
IC HB3 CB CG CD2 1.0958 110.94 89.13 120.79 1.4005
|
|
IC CD2 CB *CG CD1 1.4005 120.79 -178.27 120.79 1.4005
|
|
IC CB CG CD1 CE1 1.5070 120.79 178.28 121.17 1.3941
|
|
IC CE1 CG *CD1 HD1 1.3941 121.17 179.54 119.51 1.0879
|
|
IC CB CG CD2 CE2 1.5070 120.79 -178.28 121.17 1.3931
|
|
IC CE2 CG *CD2 HD2 1.3931 121.17 -179.48 119.53 1.0888
|
|
IC CG CD1 CE1 CZ 1.4005 121.17 0.18 119.41 1.3975
|
|
IC CZ CD1 *CE1 HE1 1.3975 119.41 179.09 120.43 1.0862
|
|
IC CZ CD2 *CE2 HE2 1.3963 119.48 -179.09 120.51 1.0858
|
|
IC CE2 CE1 *CZ CH 1.3963 120.37 -176.66 119.70 1.4949
|
|
IC CE1 CZ CH FH1 1.3975 119.70 -151.94 111.97 1.3550
|
|
IC FH1 CZ *CH FH2 1.3550 111.97 -119.71 111.78 1.3560
|
|
IC FH1 CZ *CH FH3 1.3550 111.97 120.58 112.04 1.3546
|
|
|
|
RESI SM167 0.000 ! 2-methylthiophene
|
|
GROUP
|
|
ATOM CA CG331 -0.270 ! HD1
|
|
ATOM HA1 HGA3 0.090 ! |
|
|
ATOM HA2 HGA3 0.090 ! HA1 SG1--CD1
|
|
ATOM HA3 HGA3 0.090 ! | / ||
|
|
ATOM CB CG2R51 0.125 ! HA2-CA--CB ||
|
|
ATOM SG1 SG2R50 -0.003 ! | \\ ||
|
|
ATOM CG2 CG2R51 -0.174 ! HA3 CG2--CD2
|
|
ATOM HG2 HGR51 0.160 ! | |
|
|
ATOM CD1 CG2R51 -0.259 ! HG2 HD2
|
|
ATOM HD1 HGR52 0.196
|
|
ATOM CD2 CG2R51 -0.254
|
|
ATOM HD2 HGR51 0.209
|
|
|
|
BOND CA HA1 CA HA2 CA HA3 CA CB
|
|
BOND CB SG1 CB CG2
|
|
BOND SG1 CD1
|
|
BOND CG2 HG2 CG2 CD2
|
|
BOND CD1 HD1 CD1 CD2
|
|
BOND CD2 HD2
|
|
|
|
|
|
|
|
IC HA1 CB *CA HA2 1.0925 111.47 120.00 110.91 1.0952
|
|
IC HA1 CB *CA HA3 1.0925 111.47 -120.00 110.91 1.0952
|
|
IC HA1 CA CB SG1 1.0925 111.47 0.00 121.53 1.7281
|
|
IC SG1 CA *CB CG2 1.7281 121.53 180.00 128.13 1.3791
|
|
IC CA CB CG2 CD2 1.5006 128.13 180.00 113.31 1.4193
|
|
IC CD2 CB *CG2 HG2 1.4193 113.31 180.00 122.60 1.0856
|
|
IC CA CB SG1 CD1 1.5006 121.53 180.00 92.59 1.7177
|
|
IC CD2 SG1 *CD1 HD1 1.3758 111.29 180.00 120.30 1.0828
|
|
IC CD1 CG2 *CD2 HD2 1.3758 112.47 180.00 124.42 1.0841
|
|
|
|
RESI SM168 0.000 ! 3-methylthiophene
|
|
GROUP
|
|
ATOM CA CG331 -0.270 ! HD1
|
|
ATOM HA1 HGA3 0.090 ! |
|
|
ATOM HA2 HGA3 0.090 ! HA2 CG1--SD1
|
|
ATOM HA3 HGA3 0.090 ! | // |
|
|
ATOM CB CG2R51 0.152 ! HA1-CA--CB |
|
|
ATOM CG1 CG2R51 -0.247 ! | \ __ |
|
|
ATOM HG1 HGR52 0.167 ! HA3 CG2--CD2
|
|
ATOM CG2 CG2R51 -0.233 ! | |
|
|
ATOM HG2 HGR51 0.185 ! HG2 HD2
|
|
ATOM SD1 SG2R50 0.020
|
|
ATOM CD2 CG2R51 -0.232
|
|
ATOM HD2 HGR52 0.188
|
|
|
|
BOND CA HA1 CA HA2 CA HA3 CA CB
|
|
BOND CB CG1 CB CG2
|
|
BOND CG1 HG1 CG1 SD1
|
|
BOND CG2 HG2 CG2 CD2
|
|
BOND SD1 CD2
|
|
BOND CD2 HD2
|
|
|
|
|
|
|
|
IC HA1 CB *CA HA2 1.0936 110.91 -120.09 111.18 1.0951
|
|
IC HA1 CB *CA HA3 1.0936 110.91 120.10 111.16 1.0951
|
|
IC HA1 CA CB CG1 1.0936 110.91 0.06 124.44 1.3782
|
|
IC CG1 CA *CB CG2 1.3782 124.44 180.00 124.26 1.4245
|
|
IC CA CB CG1 SD1 1.5018 124.44 180.00 112.40 1.7178
|
|
IC SD1 CB *CG1 HG1 1.7178 112.40 180.00 127.55 1.0834
|
|
IC CA CB CG2 CD2 1.5018 124.26 180.00 113.12 1.3748
|
|
IC CD2 CB *CG2 HG2 1.3748 113.12 180.00 123.89 1.0857
|
|
IC SD1 CG2 *CD2 HD2 1.7181 111.49 180.00 128.20 1.0829
|
|
|
|
RESI SM169 0.000 ! methylthiourea
|
|
GROUP
|
|
ATOM HD3 HGA3 0.090 ! HD1 HE SZ HH1
|
|
ATOM CD CG331 0.033 ! | | || /
|
|
ATOM HD1 HGA3 0.090 ! HD3--CD--NE--CZ--NH
|
|
ATOM HD2 HGA3 0.090 ! | \
|
|
ATOM NE NG2S1 -0.376 ! HD2 HH2
|
|
ATOM HE HGP1 0.315
|
|
ATOM CZ CG2O6 0.039
|
|
ATOM SZ SG2D1 -0.420
|
|
ATOM NH NG2S2 -0.555
|
|
ATOM HH1 HGP1 0.347
|
|
ATOM HH2 HGP1 0.347
|
|
|
|
BOND HD3 CD
|
|
BOND CD HD1 CD HD2 CD NE
|
|
BOND NE HE NE CZ
|
|
BOND CZ SZ CZ NH
|
|
BOND NH HH1 NH HH2
|
|
IMPR CZ NE NH SZ
|
|
|
|
|
|
|
|
IC NE HD3 *CD HD1 1.4517 111.19 119.16 108.90 1.0907
|
|
IC HD1 HD3 *CD HD2 1.0907 108.90 117.27 109.04 1.0961
|
|
IC HD3 CD NE CZ 1.0954 111.19 -47.64 124.91 1.3575
|
|
IC CZ CD *NE HE 1.3575 124.91 162.85 119.10 1.0117
|
|
IC CD NE CZ SZ 1.4517 124.91 167.18 122.66 1.6648
|
|
IC SZ NE *CZ NH 1.6648 122.66 -178.09 114.51 1.3732
|
|
IC NE CZ NH HH1 1.3575 114.51 -29.44 118.90 1.0126
|
|
IC HH1 CZ *NH HH2 1.0126 118.90 -140.28 113.68 1.0124
|
|
|
|
RESI SM170 0.000 ! 2-methylthiophene
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HE1
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 SD1--CE1
|
|
ATOM HB2 HGA3 0.090 ! | / ||
|
|
ATOM CG CG2R51 0.114 ! HB3--CB--CG ||
|
|
ATOM CD2 CG2R51 -0.172 ! | \\ ||
|
|
ATOM HD2 HGR51 0.162 ! HB2 CD2--CE2
|
|
ATOM SD1 SG2R50 -0.003 ! | |
|
|
ATOM CE2 CG2R51 -0.253 ! HD2 HE2
|
|
ATOM HE2 HGR51 0.207
|
|
ATOM CE1 CG2R51 -0.250
|
|
ATOM HE1 HGR52 0.195
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD2 CG SD1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND SD1 CE1
|
|
BOND CE2 HE2 CE2 CE1
|
|
BOND CE1 HE1
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4969 111.88 -123.47 107.84 1.0940
|
|
IC HB1 HB3 *CB HB2 1.0940 107.84 -116.33 107.90 1.0938
|
|
IC HB3 CB CG SD1 1.0948 111.88 -60.59 121.62 1.7301
|
|
IC SD1 CB *CG CD2 1.7301 121.62 180.00 128.08 1.3790
|
|
IC CB CG CD2 CE2 1.4969 128.08 180.00 113.43 1.4198
|
|
IC CE2 CG *CD2 HD2 1.4198 113.43 -179.94 122.35 1.0867
|
|
IC CG CD2 CE2 CE1 1.3790 113.43 0.05 112.39 1.3745
|
|
IC CE1 CD2 *CE2 HE2 1.3745 112.39 179.95 124.41 1.0847
|
|
IC SD1 CE2 *CE1 HE1 1.7202 111.40 -179.91 128.35 1.0836
|
|
|
|
RESI SM171 0.000 ! 3-ethyl-1H-indole-1-peroxol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE3
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 CE3
|
|
ATOM HA HGA3 0.090 ! | | / \\
|
|
ATOM CB CG321 -0.133 ! HA-CA--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM HB1 HGA2 0.090 ! | | || || |
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 CD1 CE2 CH2-HH2
|
|
ATOM CG CG2R51 -0.072 ! / \ / \ //
|
|
ATOM CD1 CG2R51 -0.227 ! HD1 NE1 CZ2
|
|
ATOM HD1 HGR52 0.211 ! | |
|
|
ATOM CD2 CG2RC0 0.092 ! O1 HZ2
|
|
ATOM NE1 NG2R51 -0.023 ! |
|
|
ATOM O1 OG301 -0.142 ! O2
|
|
ATOM O2 OG311 -0.332 ! \
|
|
ATOM HO2 HGP1 0.373 ! HO2
|
|
ATOM CE2 CG2RC0 0.337
|
|
ATOM CE3 CG2R61 -0.258
|
|
ATOM HE3 HGR61 0.201
|
|
ATOM CZ2 CG2R61 -0.363
|
|
ATOM HZ2 HGR61 0.195
|
|
ATOM CZ3 CG2R61 -0.236
|
|
ATOM HZ3 HGR61 0.196
|
|
ATOM CH2 CG2R61 -0.195
|
|
ATOM HH2 HGR61 0.196
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 O1 NE1 CE2
|
|
BOND O1 O2
|
|
BOND O2 HO2
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 HH2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5326 111.06 -122.00 108.27 1.0931
|
|
IC HA2 HA3 *CA HA 1.0931 108.27 -116.76 108.47 1.0930
|
|
IC HA3 CA CB CG 1.0943 111.06 -179.23 112.15 1.4970
|
|
IC CG CA *CB HB1 1.4970 112.15 -121.46 109.74 1.0959
|
|
IC HB1 CA *CB HB2 1.0959 109.74 -116.57 109.71 1.0976
|
|
IC CA CB CG CD2 1.5326 112.15 70.47 125.96 1.4478
|
|
IC CD2 CB *CG CD1 1.4478 125.96 -177.91 127.25 1.3695
|
|
IC CB CG CD1 NE1 1.4970 127.25 -177.26 109.13 1.3947
|
|
IC NE1 CG *CD1 HD1 1.3947 109.13 176.40 131.62 1.0826
|
|
IC CG CD1 NE1 CE2 1.3695 109.13 -7.20 109.41 1.3923
|
|
IC CE2 CD1 *NE1 O1 1.3923 109.41 -152.18 122.23 1.3538
|
|
IC CD1 NE1 O1 O2 1.3947 122.23 72.09 108.22 1.5206
|
|
IC NE1 O1 O2 HO2 1.3538 108.22 90.11 98.36 0.9806
|
|
IC CE2 CG *CD2 CE3 1.4139 107.78 -178.20 133.76 1.4042
|
|
IC CG CD2 CE3 CZ3 1.4478 133.76 -179.31 118.65 1.3927
|
|
IC CZ3 CD2 *CE3 HE3 1.3927 118.65 179.33 120.92 1.0876
|
|
IC CD2 NE1 *CE2 CZ2 1.4139 106.43 176.16 129.79 1.3947
|
|
IC NE1 CE2 CZ2 CH2 1.3923 129.79 -175.85 116.54 1.3930
|
|
IC CH2 CE2 *CZ2 HZ2 1.3930 116.54 179.21 121.57 1.0874
|
|
IC CH2 CE3 *CZ3 HZ3 1.4089 121.47 -179.41 119.44 1.0877
|
|
IC CZ3 CZ2 *CH2 HH2 1.4089 121.17 178.98 119.44 1.0873
|
|
|
|
RESI SM172 0.000 ! 2-ethyl-5-hydroxycyclohexa-2,5-diene-1,4-dione
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! O2 H3
|
|
ATOM HA2 HGA3 0.090 ! || |
|
|
ATOM CA CG331 -0.270 ! HA3 HB1 C2--C3
|
|
ATOM HA HGA3 0.090 ! | | / \\
|
|
ATOM CB CG321 -0.128 ! HA-CA--CB--C1 C4--O4--HO4
|
|
ATOM HB1 HGA2 0.090 ! | | \\ /
|
|
ATOM HB2 HGA2 0.090 ! HA2 HB2 C6--C5
|
|
ATOM C1 CG2DC1 0.114 ! | ||
|
|
ATOM C2 CG2O5 0.239 ! H6 O5
|
|
ATOM O2 OG2D3 -0.335
|
|
ATOM C3 CG2DC1 -0.311
|
|
ATOM H3 HGA4 0.231
|
|
ATOM C4 CG2D1O 0.123
|
|
ATOM O4 OG311 -0.445
|
|
ATOM HO4 HGP1 0.357
|
|
ATOM C5 CG2O5 0.376
|
|
ATOM O5 OG2D3 -0.365
|
|
ATOM C6 CG2DC1 -0.178
|
|
ATOM H6 HGA4 0.142
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB C1
|
|
BOND C1 C2 C1 C6
|
|
BOND C2 O2 C2 C3
|
|
BOND C3 H3 C3 C4
|
|
BOND C4 O4 C4 C5
|
|
BOND O4 HO4
|
|
BOND C5 O5 C5 C6
|
|
BOND C6 H6
|
|
IMPR C2 C1 C3 O2
|
|
IMPR C5 C4 C6 O5
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5342 110.64 -120.98 108.26 1.0927
|
|
IC HA2 HA3 *CA HA 1.0927 108.26 -117.60 108.85 1.0912
|
|
IC HA3 CA CB C1 1.0940 110.64 58.90 111.69 1.4975
|
|
IC C1 CA *CB HB1 1.4975 111.69 120.32 109.21 1.0946
|
|
IC HB1 CA *CB HB2 1.0946 109.21 118.47 110.10 1.0951
|
|
IC CA CB C1 C6 1.5342 111.69 -103.22 123.22 1.3550
|
|
IC C6 CB *C1 C2 1.3550 123.22 178.25 116.95 1.5049
|
|
IC CB C1 C2 C3 1.4975 116.95 -177.29 119.39 1.4622
|
|
IC C3 C1 *C2 O2 1.4622 119.39 -179.50 119.33 1.2400
|
|
IC C1 C2 C3 C4 1.5049 119.39 -0.97 119.86 1.3539
|
|
IC C4 C2 *C3 H3 1.3539 119.86 -179.24 118.01 1.0851
|
|
IC C2 C3 C4 C5 1.4622 119.86 0.46 121.30 1.4940
|
|
IC C5 C3 *C4 O4 1.4940 121.30 179.95 124.09 1.3447
|
|
IC C3 C4 O4 HO4 1.3539 124.09 179.97 104.94 0.9861
|
|
IC C6 C4 *C5 O5 1.4607 118.54 179.99 117.79 1.2419
|
|
IC C5 C1 *C6 H6 1.4607 121.09 -179.82 122.29 1.0881
|
|
|
|
RESI SM173 -1.000 ! 5-ethylcyclohex-5-ene-1,2,4-trione
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! O2 H3
|
|
ATOM HA2 HGA3 0.090 ! || |
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 C2--C3
|
|
ATOM HA HGA3 0.090 ! | | / \\
|
|
ATOM CB CG321 -0.262 ! HA-CA--CB--C1 C4--O4(-)
|
|
ATOM HB1 HGA2 0.090 ! | | \\ /
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 C6--C5
|
|
ATOM C1 CG2DC1 0.222 ! | ||
|
|
ATOM C2 CG2O5 0.177 ! H6 O5
|
|
ATOM O2 OG2D3 -0.495
|
|
ATOM C3 CG2DC1 -0.371
|
|
ATOM H3 HGA4 0.068
|
|
ATOM C4 CG2D1O 0.380
|
|
ATOM O4 OG312 -0.610
|
|
ATOM C5 CG2O5 0.274
|
|
ATOM O5 OG2D3 -0.394
|
|
ATOM C6 CG2DC1 -0.185
|
|
ATOM H6 HGA4 0.016
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB C1
|
|
BOND C1 C2 C1 C6
|
|
BOND C2 O2 C2 C3
|
|
BOND C3 H3 C3 C4
|
|
BOND C4 O4 C4 C5
|
|
BOND C5 O5 C5 C6
|
|
BOND C6 H6
|
|
IMPR C2 C1 C3 O2
|
|
IMPR C5 C4 C6 O5
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5332 110.52 -121.58 108.17 1.0976
|
|
IC HA2 HA3 *CA HA 1.0976 108.17 -117.88 108.86 1.0927
|
|
IC HA3 CA CB C1 1.0961 110.52 59.62 111.39 1.5003
|
|
IC C1 CA *CB HB1 1.5003 111.39 119.88 108.91 1.0955
|
|
IC HB1 CA *CB HB2 1.0955 108.91 119.00 110.10 1.0988
|
|
IC CA CB C1 C6 1.5332 111.39 -105.73 122.17 1.3546
|
|
IC C6 CB *C1 C2 1.3546 122.17 -179.68 117.23 1.5128
|
|
IC CB C1 C2 C3 1.5003 117.23 -173.64 118.15 1.4145
|
|
IC C3 C1 *C2 O2 1.4145 118.15 178.51 116.79 1.2709
|
|
IC C1 C2 C3 C4 1.5128 118.15 -10.41 123.75 1.4157
|
|
IC C4 C2 *C3 H3 1.4157 123.75 -167.27 117.31 1.0889
|
|
IC C2 C3 C4 C5 1.4145 123.75 12.73 116.09 1.5417
|
|
IC C5 C3 *C4 O4 1.5417 116.09 176.80 126.26 1.2613
|
|
IC C6 C4 *C5 O5 1.4725 118.32 -179.69 121.62 1.2430
|
|
IC C5 C1 *C6 H6 1.4725 121.63 -173.70 121.89 1.0925
|
|
|
|
RESI SM174 0.000 ! 3-ethyl-6-imino-6,7-dihydro-1H-indol-7-one
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE3
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 CE3
|
|
ATOM HA HGA3 0.090 ! | | / \\
|
|
ATOM CB CG321 -0.057 ! HA-CA--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM HB1 HGA2 0.090 ! | | || || |
|
|
ATOM HB2 HGA2 0.090 ! HA3 HB2 CD1 CE2 CH2=N2--HN21
|
|
ATOM CG CG2R51 -0.019 ! / \ / \ /
|
|
ATOM CD1 CG2R51 -0.069 ! HD1 NE1 CZ2
|
|
ATOM HD1 HGR52 0.129 ! | ||
|
|
ATOM NE1 NG2R51 -0.140 ! HE1 O2
|
|
ATOM HE1 HGP1 0.316
|
|
ATOM CD2 CG2R51 -0.096
|
|
ATOM CE2 CG2R51 -0.295
|
|
ATOM CE3 CG2DC1 -0.238
|
|
ATOM HE3 HGA4 0.188
|
|
ATOM CZ2 CG2O5 0.629
|
|
ATOM O2 OG2D3 -0.469
|
|
ATOM CZ3 CG2DC1 -0.096
|
|
ATOM HZ3 HGA4 0.155
|
|
ATOM CH2 CG2DC2 0.287
|
|
ATOM N2 NG2D1 -0.668
|
|
ATOM HN21 HGP1 0.263
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 O2 CZ2 CH2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 N2
|
|
BOND N2 HN21
|
|
IMPR CZ2 CH2 CE2 O2
|
|
IMPR CH2 CZ3 CZ2 N2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5339 110.40 -121.67 108.37 1.0955
|
|
IC HA2 HA3 *CA HA 1.0955 108.37 -116.94 107.86 1.0946
|
|
IC HA3 CA CB CG 1.0946 110.40 59.75 112.29 1.4990
|
|
IC CG CA *CB HB1 1.4990 112.29 -121.38 109.79 1.0974
|
|
IC HB1 CA *CB HB2 1.0974 109.79 -116.62 109.79 1.0976
|
|
IC CA CB CG CD2 1.5339 112.29 73.41 127.37 1.4182
|
|
IC CD2 CB *CG CD1 1.4182 127.37 -175.00 126.29 1.3990
|
|
IC CB CG CD1 NE1 1.4990 126.29 177.04 109.02 1.3700
|
|
IC NE1 CG *CD1 HD1 1.3700 109.02 178.47 129.91 1.0845
|
|
IC CG CD1 NE1 CE2 1.3990 109.02 0.73 109.24 1.3673
|
|
IC CE2 CD1 *NE1 HE1 1.3673 109.24 178.97 126.68 1.0160
|
|
IC CE2 CG *CD2 CE3 1.4050 107.50 -175.02 132.54 1.4518
|
|
IC CG CD2 CE3 CZ3 1.4182 132.54 -179.05 120.15 1.3596
|
|
IC CZ3 CD2 *CE3 HE3 1.3596 120.15 177.21 119.71 1.0887
|
|
IC CD2 NE1 *CE2 CZ2 1.4050 107.95 -171.18 127.14 1.4348
|
|
IC NE1 CE2 CZ2 CH2 1.3673 127.14 179.14 113.70 1.5289
|
|
IC CH2 CE2 *CZ2 O2 1.5289 113.70 177.64 125.05 1.2455
|
|
IC CH2 CE3 *CZ3 HZ3 1.4660 121.61 -176.09 121.90 1.0875
|
|
IC CZ3 CZ2 *CH2 N2 1.4660 119.71 -178.74 120.33 1.2968
|
|
IC CZ2 CH2 N2 HN21 1.5289 120.33 -0.55 107.73 1.0333
|
|
|
|
RESI SM175 0.000 ! 3-methyl-1H-indol-2-ol
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HE3
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CE3
|
|
ATOM HB2 HGA3 0.090 ! | / \\
|
|
GROUP ! HB3--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM CG CG2R51 -0.073 ! | || || |
|
|
ATOM CD1 CG2R51 0.156 ! HB2 CD1 CE2 CH2-HH2
|
|
ATOM OD1 OG311 -0.529 ! / \ / \ //
|
|
ATOM HD1 HGP1 0.475 ! OD1 NE1 CZ2
|
|
ATOM CD2 CG2RC0 0.006 ! | | |
|
|
ATOM NE1 NG2R51 -0.405 ! HD1 HE1 HZ2
|
|
ATOM HE1 HGP1 0.346
|
|
ATOM CE2 CG2RC0 0.332
|
|
ATOM CE3 CG2R61 -0.291
|
|
ATOM HE3 HGR61 0.197
|
|
ATOM CZ2 CG2R61 -0.298
|
|
ATOM HZ2 HGR61 0.174
|
|
ATOM CZ3 CG2R61 -0.247
|
|
ATOM HZ3 HGR61 0.202
|
|
ATOM CH2 CG2R61 -0.247
|
|
ATOM HH2 HGR61 0.202
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 OD1 CD1 NE1
|
|
BOND OD1 HD1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 HH2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4946 111.60 122.53 106.99 1.0966
|
|
IC HB1 HB3 *CB HB2 1.0966 106.99 114.73 107.60 1.0957
|
|
IC HB3 CB CG CD2 1.0952 111.60 -60.47 126.84 1.4371
|
|
IC CD2 CB *CG CD1 1.4371 126.84 180.00 128.00 1.3768
|
|
IC CB CG CD1 NE1 1.4946 128.00 180.00 111.16 1.3730
|
|
IC NE1 CG *CD1 OD1 1.3730 111.16 180.00 132.85 1.3661
|
|
IC CG CD1 OD1 HD1 1.3768 132.85 -0.06 107.46 0.9738
|
|
IC CG CD1 NE1 CE2 1.3768 111.16 0.00 108.77 1.3813
|
|
IC CE2 CD1 *NE1 HE1 1.3813 108.77 180.00 123.99 1.0117
|
|
IC CE2 CG *CD2 CE3 1.4221 108.10 180.00 133.23 1.4055
|
|
IC CG CD2 CE3 CZ3 1.4371 133.23 180.00 118.92 1.3911
|
|
IC CZ3 CD2 *CE3 HE3 1.3911 118.92 180.00 120.57 1.0887
|
|
IC CD2 NE1 *CE2 CZ2 1.4221 106.80 180.00 130.48 1.3962
|
|
IC NE1 CE2 CZ2 CH2 1.3813 130.48 180.00 117.23 1.3921
|
|
IC CH2 CE2 *CZ2 HZ2 1.3921 117.23 180.00 121.58 1.0880
|
|
IC CH2 CE3 *CZ3 HZ3 1.4088 121.27 180.00 119.55 1.0878
|
|
IC CZ3 CZ2 *CH2 HH2 1.4088 121.19 180.00 119.36 1.0880
|
|
|
|
RESI SM176 0.000 ! 3-ethyl-6,7-dihydro-1H-indole-6,7-dione
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE3
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HA2 HB1 CE3
|
|
ATOM HA HGA3 0.090 ! | | / \\
|
|
GROUP ! HA-CA--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM CB CG321 -0.036 ! | | || || |
|
|
ATOM HB1 HGA2 0.090 ! HA3 HB2 CD1 CE2 CH2=O6
|
|
ATOM HB2 HGA2 0.090 ! / \ / \ /
|
|
ATOM CG CG2R51 -0.010 ! HD1 NE1 CZ2
|
|
ATOM CD1 CG2R51 -0.049 ! | ||
|
|
ATOM HD1 HGR52 0.104 ! HE1 O7
|
|
ATOM CD2 CG2R51 -0.028
|
|
ATOM NE1 NG2R51 -0.094
|
|
ATOM HE1 HGP1 0.309
|
|
ATOM CE2 CG2R51 -0.272
|
|
ATOM CE3 CG2DC1 -0.189
|
|
ATOM HE3 HGA4 0.196
|
|
ATOM CZ2 CG2O5 0.507
|
|
ATOM O7 OG2D3 -0.422
|
|
ATOM CZ3 CG2DC1 -0.186
|
|
ATOM HZ3 HGA4 0.182
|
|
ATOM CH2 CG2O5 0.155
|
|
ATOM O6 OG2D3 -0.347
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 O7 CZ2 CH2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 O6
|
|
IMPR CZ2 CH2 CE2 O7
|
|
IMPR CH2 CZ3 CZ2 O6
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5327 111.08 -121.41 108.40 1.0932
|
|
IC HA2 HA3 *CA HA 1.0932 108.40 -116.69 108.34 1.0931
|
|
IC HA3 CA CB CG 1.0941 111.08 -179.92 112.33 1.4984
|
|
IC CG CA *CB HB1 1.4984 112.33 -122.15 109.76 1.0964
|
|
IC HB1 CA *CB HB2 1.0964 109.76 -116.36 109.66 1.0962
|
|
IC CA CB CG CD2 1.5327 112.33 -74.11 127.33 1.4172
|
|
IC CD2 CB *CG CD1 1.4172 127.33 175.48 126.30 1.3967
|
|
IC CB CG CD1 NE1 1.4984 126.30 -177.13 108.87 1.3674
|
|
IC NE1 CG *CD1 HD1 1.3674 108.87 -178.91 129.86 1.0828
|
|
IC CG CD1 NE1 CE2 1.3967 108.87 -0.02 109.43 1.3659
|
|
IC CE2 CD1 *NE1 HE1 1.3659 109.43 -179.39 127.09 1.0152
|
|
IC CE2 CG *CD2 CE3 1.4009 107.57 177.18 132.75 1.4500
|
|
IC CG CD2 CE3 CZ3 1.4172 132.75 -179.79 120.74 1.3584
|
|
IC CZ3 CD2 *CE3 HE3 1.3584 120.74 -179.06 119.31 1.0893
|
|
IC CD2 NE1 *CE2 CZ2 1.4009 107.86 176.90 126.85 1.4414
|
|
IC NE1 CE2 CZ2 CH2 1.3659 126.85 -179.99 113.49 1.5525
|
|
IC CH2 CE2 *CZ2 O7 1.5525 113.49 -179.34 124.82 1.2361
|
|
IC CH2 CE3 *CZ3 HZ3 1.4757 122.03 178.06 121.87 1.0865
|
|
IC CZ3 CZ2 *CH2 O6 1.4757 118.77 179.95 118.94 1.2341
|
|
|
|
RESI SM177 0.000 ! 3-ethyl-6-(2-phenylhydrazin-1-yl)-1H-indol-7-ol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE3
|
|
ATOM HA2 HGA3 0.090 ! HA3 |
|
|
ATOM CA CG331 -0.270 ! | HB1 CE3 HC2 HC3
|
|
ATOM HA HGA3 0.090 ! | | / \\ \ /
|
|
GROUP ! HA-CA--CB---CG-----CD2 CZ3-HZ3 HN1 C2--C3
|
|
ATOM CB CG321 -0.180 ! | | || || | | // \\
|
|
ATOM HB1 HGA2 0.090 ! | HB2 CD1 CE2 CH2--N6--N1--C1 C4--HC4
|
|
ATOM HB2 HGA2 0.090 ! HA2 / \ / \ // | \ __ /
|
|
GROUP ! HD1 NE1 CZ2 HN6 C6--C5
|
|
ATOM CG CG2R51 -0.016 ! | | / \
|
|
ATOM CD1 CG2R51 -0.172 ! HE1 O7 HC6 HC5
|
|
ATOM HD1 HGR52 0.196 ! \
|
|
ATOM CD2 CG2RC0 0.061 ! HO7
|
|
ATOM NE1 NG2R51 -0.382
|
|
ATOM HE1 HGP1 0.366
|
|
ATOM CE2 CG2RC0 0.106
|
|
ATOM CE3 CG2R61 -0.329
|
|
ATOM HE3 HGR61 0.205
|
|
ATOM CZ2 CG2R61 0.159
|
|
ATOM O7 OG311 -0.569
|
|
ATOM HO7 HGP1 0.417
|
|
ATOM CZ3 CG2R61 -0.292
|
|
ATOM HZ3 HGR61 0.181
|
|
ATOM CH2 CG2R61 0.373
|
|
ATOM N6 NG3N1 -0.679
|
|
ATOM HN6 HGP1 0.399
|
|
ATOM N1 NG3N1 -0.528
|
|
ATOM HN1 HGP1 0.324
|
|
ATOM C1 CG2R61 0.180
|
|
GROUP
|
|
ATOM C2 CG2R61 -0.115
|
|
ATOM HC2 HGR61 0.115
|
|
GROUP
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM HC3 HGR61 0.115
|
|
GROUP
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM HC4 HGR61 0.115
|
|
GROUP
|
|
ATOM C5 CG2R61 -0.115
|
|
ATOM HC5 HGR61 0.115
|
|
GROUP
|
|
ATOM C6 CG2R61 -0.115
|
|
ATOM HC6 HGR61 0.115
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 O7 CZ2 CH2
|
|
BOND O7 HO7
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 N6
|
|
BOND N6 HN6 N6 N1
|
|
BOND N1 HN1 N1 C1
|
|
BOND C1 C2 C1 C6
|
|
BOND C2 HC2 C2 C3
|
|
BOND C3 HC3 C3 C4
|
|
BOND C4 HC4 C4 C5
|
|
BOND C5 HC5 C5 C6
|
|
BOND C6 HC6
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5325 111.21 -121.34 108.49 1.0928
|
|
IC HA2 HA3 *CA HA 1.0928 108.49 -116.77 108.32 1.0937
|
|
IC HA3 CA CB CG 1.0952 111.21 179.24 112.47 1.4976
|
|
IC CG CA *CB HB1 1.4976 112.47 -122.07 109.62 1.0977
|
|
IC HB1 CA *CB HB2 1.0977 109.62 -116.35 109.61 1.0965
|
|
IC CA CB CG CD2 1.5325 112.47 -71.01 126.51 1.4343
|
|
IC CD2 CB *CG CD1 1.4343 126.51 175.73 126.93 1.3811
|
|
IC CB CG CD1 NE1 1.4976 126.93 -177.17 109.86 1.3797
|
|
IC NE1 CG *CD1 HD1 1.3797 109.86 -179.25 129.53 1.0834
|
|
IC CG CD1 NE1 CE2 1.3811 109.86 -0.40 108.83 1.3704
|
|
IC CE2 CD1 *NE1 HE1 1.3704 108.83 -177.77 126.68 1.0118
|
|
IC CE2 CG *CD2 CE3 1.4193 106.82 176.81 134.27 1.4129
|
|
IC CG CD2 CE3 CZ3 1.4343 134.27 -179.11 118.50 1.3867
|
|
IC CZ3 CD2 *CE3 HE3 1.3867 118.50 -177.51 121.06 1.0876
|
|
IC CD2 NE1 *CE2 CZ2 1.4193 108.02 176.47 129.06 1.3985
|
|
IC NE1 CE2 CZ2 CH2 1.3704 129.06 179.60 117.18 1.3950
|
|
IC CH2 CE2 *CZ2 O7 1.3950 117.18 -177.80 118.61 1.3637
|
|
IC CE2 CZ2 O7 HO7 1.3985 118.61 179.31 106.33 0.9826
|
|
IC CH2 CE3 *CZ3 HZ3 1.4180 121.73 178.36 120.02 1.0902
|
|
IC CZ3 CZ2 *CH2 N6 1.4180 120.75 177.74 116.53 1.4371
|
|
IC CZ2 CH2 N6 N1 1.3950 116.53 96.32 112.39 1.4470
|
|
IC N1 CH2 *N6 HN6 1.4470 112.39 117.90 109.95 1.0198
|
|
IC CH2 N6 N1 C1 1.4371 112.39 -98.89 112.92 1.4135
|
|
IC C1 N6 *N1 HN1 1.4135 112.92 123.85 109.50 1.0241
|
|
IC N6 N1 C1 C6 1.4470 112.92 -46.97 119.88 1.4043
|
|
IC C6 N1 *C1 C2 1.4043 119.88 -175.08 120.49 1.4010
|
|
IC N1 C1 C2 C3 1.4135 120.49 175.98 120.20 1.3946
|
|
IC C3 C1 *C2 HC2 1.3946 120.20 178.75 119.65 1.0896
|
|
IC C1 C2 C3 C4 1.4010 120.20 0.28 120.46 1.3967
|
|
IC C4 C2 *C3 HC3 1.3967 120.46 179.26 119.43 1.0873
|
|
IC C2 C3 C4 C5 1.3946 120.46 -0.41 119.34 1.3969
|
|
IC C5 C3 *C4 HC4 1.3969 119.34 179.70 120.29 1.0865
|
|
IC C6 C4 *C5 HC5 1.3952 120.66 -178.69 120.03 1.0882
|
|
IC C5 C1 *C6 HC6 1.3952 119.87 179.33 119.14 1.0859
|
|
|
|
RESI SM178 0.000 ! 2-methylbutane-2,3-diol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HG3 HD2
|
|
ATOM HA2 HGA3 0.090 ! HA3 / /
|
|
ATOM CA CG331 -0.270 ! | OG3 OD2
|
|
ATOM HA HGA3 0.090 ! | | /
|
|
GROUP ! HA-CA--CB--CG1--HG1
|
|
ATOM CB CG301 0.208 ! | | \
|
|
ATOM OG3 OG311 -0.603 ! | | CD1-HD11
|
|
ATOM HG3 HGP1 0.377 ! HA2 | / \
|
|
ATOM CG2 CG331 -0.254 ! | HD12 HD13
|
|
ATOM HG21 HGA3 0.090 ! |
|
|
ATOM HG22 HGA3 0.090 ! CG2--HG21
|
|
ATOM HG23 HGA3 0.090 ! / \
|
|
ATOM CG1 CG311 0.154 ! HG22 HG23
|
|
ATOM HG1 HGA1 0.090
|
|
ATOM OD2 OG311 -0.638
|
|
ATOM HD2 HGP1 0.396
|
|
ATOM CD1 CG331 -0.270
|
|
ATOM HD11 HGA3 0.090
|
|
ATOM HD12 HGA3 0.090
|
|
ATOM HD13 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB OG3 CB CG2 CB CG1
|
|
BOND OG3 HG3
|
|
BOND CG2 HG21 CG2 HG22 CG2 HG23
|
|
BOND CG1 HG1 CG1 OD2 CG1 CD1
|
|
BOND OD2 HD2
|
|
BOND CD1 HD11 CD1 HD12 CD1 HD13
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5241 109.73 -120.44 108.43 1.0978
|
|
IC HA2 HA3 *CA HA 1.0978 108.43 -117.40 109.73 1.0912
|
|
IC HA3 CA CB CG1 1.0932 109.73 -177.10 109.95 1.5424
|
|
IC CG1 CA *CB OG3 1.5424 109.95 119.39 109.95 1.4397
|
|
IC OG3 CA *CB CG2 1.4397 109.95 115.53 110.83 1.5201
|
|
IC CA CB OG3 HG3 1.5241 109.95 -50.72 106.86 0.9751
|
|
IC CA CB CG2 HG21 1.5241 110.83 65.33 110.86 1.0938
|
|
IC HG21 CB *CG2 HG22 1.0938 110.86 -119.34 109.39 1.0933
|
|
IC HG21 CB *CG2 HG23 1.0938 110.86 121.73 110.84 1.0924
|
|
IC CA CB CG1 OD2 1.5241 109.95 -55.64 111.28 1.4331
|
|
IC OD2 CB *CG1 CD1 1.4331 111.28 -126.96 114.12 1.5209
|
|
IC OD2 CB *CG1 HG1 1.4331 111.28 112.97 106.53 1.0996
|
|
IC CB CG1 OD2 HD2 1.5424 111.28 -81.26 106.72 0.9730
|
|
IC CB CG1 CD1 HD11 1.5424 114.12 -172.05 109.66 1.0932
|
|
IC HD11 CG1 *CD1 HD12 1.0932 109.66 -119.23 110.82 1.0954
|
|
IC HD11 CG1 *CD1 HD13 1.0932 109.66 120.85 110.66 1.0923
|
|
|
|
RESI SM179 0.000 ! 6-amino-3-methyl-1H-indol-7-olate
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HE3
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CE3
|
|
ATOM HB2 HGA3 0.090 ! | / \\
|
|
GROUP ! HB3--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM CG CG2R51 -0.093 ! | || || |
|
|
ATOM CD1 CG2R51 -0.144 ! HB2 CD1 CE2 CH2-N2-H21
|
|
ATOM HD1 HGR52 0.189 ! / \ / \ // |
|
|
ATOM CD2 CG2RC0 0.089 ! HD1 NE1 CZ2 H22
|
|
ATOM NE1 NG2R51 -0.431 ! | |
|
|
ATOM HE1 HGP1 0.361 ! HE1 OZ2
|
|
ATOM CE2 CG2RC0 0.283 ! |
|
|
ATOM CE3 CG2R61 -0.292 ! HZ2
|
|
ATOM HE3 HGR61 0.166
|
|
ATOM CZ2 CG2R61 0.082
|
|
ATOM OZ2 OG311 -0.639
|
|
ATOM HZ2 HGP1 0.526
|
|
ATOM CZ3 CG2R61 -0.188
|
|
ATOM HZ3 HGR61 0.173
|
|
ATOM CH2 CG2R61 0.108
|
|
ATOM N2 NG2S3 -0.869
|
|
ATOM H21 HGP4 0.338
|
|
ATOM H22 HGP4 0.341
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 OZ2 CZ2 CH2
|
|
BOND OZ2 HZ2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 N2
|
|
BOND N2 H21 N2 H22
|
|
IMPR N2 H22 H21 CH2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4964 111.44 -122.32 107.40 1.0957
|
|
IC HB1 HB3 *CB HB2 1.0957 107.40 -115.94 107.77 1.0937
|
|
IC HB3 CB CG CD2 1.0956 111.44 -59.76 126.44 1.4340
|
|
IC CD2 CB *CG CD1 1.4340 126.44 -179.50 127.03 1.3790
|
|
IC CB CG CD1 NE1 1.4964 127.03 179.86 109.82 1.3801
|
|
IC NE1 CG *CD1 HD1 1.3801 109.82 179.80 129.54 1.0833
|
|
IC CG CD1 NE1 CE2 1.3790 109.82 0.24 108.79 1.3703
|
|
IC CE2 CD1 *NE1 HE1 1.3703 108.79 179.45 126.58 1.0118
|
|
IC CE2 CG *CD2 CE3 1.4177 106.80 -178.48 134.07 1.4126
|
|
IC CG CD2 CE3 CZ3 1.4340 134.07 -179.78 118.65 1.3873
|
|
IC CZ3 CD2 *CE3 HE3 1.3873 118.65 178.05 120.87 1.0878
|
|
IC CD2 NE1 *CE2 CZ2 1.4177 108.05 -178.06 129.72 1.3984
|
|
IC NE1 CE2 CZ2 CH2 1.3703 129.72 -179.95 117.80 1.3931
|
|
IC CH2 CE2 *CZ2 OZ2 1.3931 117.80 178.58 120.18 1.3650
|
|
IC CE2 CZ2 OZ2 HZ2 1.3984 120.18 -179.40 102.88 0.9873
|
|
IC CH2 CE3 *CZ3 HZ3 1.4156 121.49 -178.17 120.01 1.0891
|
|
IC CZ3 CZ2 *CH2 N2 1.4156 120.68 -178.40 114.24 1.4454
|
|
IC CZ2 CH2 N2 H21 1.3931 114.24 -121.22 110.73 1.0199
|
|
IC H21 CH2 *N2 H22 1.0199 110.73 -118.19 110.74 1.0191
|
|
|
|
RESI SM180 0.000 ! 2-amino-4-methylbenzen-1-olate
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HE11 HE12
|
|
ATOM CB CG331 -0.270 ! \ /
|
|
ATOM HB1 HGA3 0.090 ! HD1 NE1
|
|
ATOM HB2 HGA3 0.090 ! | |
|
|
GROUP ! HB1 CD1--CE1
|
|
ATOM CG CG2R61 -0.000 ! | // \\
|
|
ATOM CD2 CG2R61 -0.115 ! HB3--CB--CG CZ--OZ
|
|
ATOM HD2 HGR61 0.115 ! | \ __ / \
|
|
ATOM CD1 CG2R61 -0.078 ! HB2 CD2--CE2 HZ
|
|
ATOM HD1 HGR61 0.115 ! | |
|
|
ATOM CE2 CG2R61 -0.115 ! HD2 HE2
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CE1 CG2R61 0.110
|
|
ATOM NE1 NG2S3 -0.719
|
|
ATOM HE11 HGP4 0.303
|
|
ATOM HE12 HGP4 0.303
|
|
ATOM CZ CG2R61 0.085
|
|
ATOM OZ OG311 -0.545
|
|
ATOM HZ HGP1 0.426
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD2 CG CD1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CE1 NE1 CE1 CZ
|
|
BOND NE1 HE11 NE1 HE12
|
|
BOND CZ OZ
|
|
BOND OZ HZ
|
|
IMPR NE1 HE11 HE12 CE1
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5073 111.43 -121.85 107.52 1.0939
|
|
IC HB1 HB3 *CB HB2 1.0939 107.52 -116.07 107.65 1.0942
|
|
IC HB3 CB CG CD1 1.0960 111.43 93.91 121.01 1.3994
|
|
IC CD1 CB *CG CD2 1.3994 121.01 -177.78 120.94 1.4028
|
|
IC CB CG CD2 CE2 1.5073 120.94 178.16 121.72 1.3931
|
|
IC CE2 CG *CD2 HD2 1.3931 121.72 179.45 119.26 1.0892
|
|
IC CB CG CD1 CE1 1.5073 121.01 -178.20 121.11 1.3960
|
|
IC CE1 CG *CD1 HD1 1.3960 121.11 -179.42 119.92 1.0906
|
|
IC CG CD2 CE2 CZ 1.4028 121.72 -0.37 119.52 1.3966
|
|
IC CZ CD2 *CE2 HE2 1.3966 119.52 -179.91 121.47 1.0859
|
|
IC CZ CD1 *CE1 NE1 1.4040 119.89 179.79 125.17 1.4451
|
|
IC CD1 CE1 NE1 HE11 1.3960 125.17 -57.92 110.74 1.0186
|
|
IC HE11 CE1 *NE1 HE12 1.0186 110.74 118.31 110.71 1.0194
|
|
IC CE1 CE2 *CZ OZ 1.4040 119.76 179.54 120.26 1.3626
|
|
IC CE2 CZ OZ HZ 1.3966 120.26 179.97 103.49 0.9859
|
|
|
|
RESI SM181 0.000 ! 4-amino-6-methylbenzene-1,3-bis(olate)
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! OD1 HE1
|
|
ATOM HB2 HGA3 0.090 ! | |
|
|
ATOM CG CG2R61 0.030 ! HB1 CD1--CE1
|
|
ATOM CD1 CG2R61 0.036 ! | // \\
|
|
ATOM OD1 OG311 -0.521 ! HB3--CB--CG CZ--OH
|
|
ATOM HD1 HGP1 0.427 ! | \ __ / \
|
|
ATOM CD2 CG2R61 -0.052 ! HB2 CD2--CE2 HH
|
|
ATOM HD2 HGR61 0.115 ! | |
|
|
ATOM CE1 CG2R61 -0.088 ! HD2 NE2-HE21
|
|
ATOM HE1 HGR61 0.115 ! |
|
|
ATOM CE2 CG2R61 0.091 ! HE22
|
|
ATOM NE2 NG2S3 -0.732
|
|
ATOM HE21 HGP4 0.302
|
|
ATOM HE22 HGP4 0.302
|
|
ATOM CZ CG2R61 0.100
|
|
ATOM OH OG311 -0.560
|
|
ATOM HH HGP1 0.435
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 OD1 CD1 CE1
|
|
BOND OD1 HD1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 NE2 CE2 CZ
|
|
BOND NE2 HE21 NE2 HE22
|
|
BOND CZ OH
|
|
BOND OH HH
|
|
IMPR NE2 HE21 HE22 CE2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5021 111.17 121.69 108.49 1.0935
|
|
IC HB1 HB3 *CB HB2 1.0935 108.49 116.82 106.94 1.0942
|
|
IC HB3 CB CG CD2 1.0948 111.17 120.46 122.72 1.3964
|
|
IC CD2 CB *CG CD1 1.3964 122.72 180.00 119.85 1.4054
|
|
IC CB CG CD1 CE1 1.5021 119.85 180.00 122.00 1.3938
|
|
IC CE1 CG *CD1 OD1 1.3938 122.00 180.00 115.92 1.3780
|
|
IC CG CD1 OD1 HD1 1.4054 115.92 180.00 108.13 0.9736
|
|
IC CB CG CD2 CE2 1.5021 122.72 180.00 121.82 1.3969
|
|
IC CE2 CG *CD2 HD2 1.3969 121.82 180.00 119.12 1.0900
|
|
IC CG CD1 CE1 CZ 1.4054 122.00 0.00 119.22 1.3954
|
|
IC CZ CD1 *CE1 HE1 1.3954 119.22 180.00 121.63 1.0882
|
|
IC CZ CD2 *CE2 NE2 1.4020 119.32 180.00 125.64 1.4437
|
|
IC CD2 CE2 NE2 HE21 1.3969 125.64 -59.33 110.91 1.0193
|
|
IC HE21 CE2 *NE2 HE22 1.0193 110.91 118.66 110.91 1.0193
|
|
IC CE2 CE1 *CZ OH 1.4020 120.20 180.00 119.68 1.3630
|
|
IC CE1 CZ OH HH 1.3954 119.68 180.00 103.24 0.9861
|
|
|
|
RESI SM182 -1.000 ! (4-ethylphenyl)oxidanesulfonic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HD1 HE1
|
|
ATOM HA2 HGA3 0.090 ! HA3 | |
|
|
ATOM CA CG331 -0.270 ! | HB1 CD1--CE1 O1
|
|
ATOM HA HGA3 0.090 ! | | // \\ //
|
|
ATOM CB CG321 -0.180 ! HA-CA--CB--CG CZ--OH--S--O3(-)
|
|
ATOM HB1 HGA2 0.090 ! | | \ __ / \\
|
|
ATOM HB2 HGA2 0.090 ! | HB2 CD2--CE2 O2
|
|
ATOM CG CG2R61 -0.000 ! HA2 | |
|
|
ATOM CD1 CG2R61 -0.224 ! HD2 HE2
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.224
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.158
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.158
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 0.309
|
|
ATOM OH OG303 -0.400
|
|
ATOM S SG3O1 0.970
|
|
ATOM O1 OG2P1 -0.525
|
|
ATOM O2 OG2P1 -0.525
|
|
ATOM O3 OG2P1 -0.525
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ OH
|
|
BOND OH S
|
|
BOND S O1 S O2 S O3
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5333 111.48 -121.68 108.39 1.0954
|
|
IC HA2 HA3 *CA HA 1.0954 108.39 -116.63 108.37 1.0953
|
|
IC HA3 CA CB CG 1.0970 111.48 179.94 112.30 1.5080
|
|
IC CG CA *CB HB1 1.5080 112.30 -121.67 109.44 1.0989
|
|
IC HB1 CA *CB HB2 1.0989 109.44 -116.64 109.46 1.0981
|
|
IC CA CB CG CD2 1.5333 112.30 -88.65 120.92 1.4039
|
|
IC CD2 CB *CG CD1 1.4039 120.92 177.30 120.92 1.4039
|
|
IC CB CG CD1 CE1 1.5080 120.92 -176.81 121.32 1.3974
|
|
IC CE1 CG *CD1 HD1 1.3974 121.32 -179.40 119.35 1.0927
|
|
IC CB CG CD2 CE2 1.5080 120.92 176.81 121.32 1.3974
|
|
IC CE2 CG *CD2 HD2 1.3974 121.32 179.45 119.34 1.0916
|
|
IC CG CD1 CE1 CZ 1.4039 121.32 -0.17 119.68 1.4013
|
|
IC CZ CD1 *CE1 HE1 1.4013 119.68 -177.80 121.76 1.0868
|
|
IC CZ CD2 *CE2 HE2 1.4013 119.68 177.77 121.83 1.0865
|
|
IC CE2 CE1 *CZ OH 1.4013 119.90 177.18 119.98 1.3748
|
|
IC CE1 CZ OH S 1.4013 119.98 91.47 114.42 1.7615
|
|
IC CZ OH S O1 1.3748 114.42 59.88 103.14 1.4817
|
|
IC O1 OH *S O2 1.4817 103.14 -119.92 103.12 1.4815
|
|
IC O1 OH *S O3 1.4817 103.14 120.02 99.62 1.4746
|
|
|
|
RESI SM183 0.000 ! 4-methyl-1,3-thiazole
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1
|
|
ATOM CB CG331 -0.270 ! |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CD1--SE1
|
|
ATOM HB2 HGA3 0.090 ! | // |
|
|
ATOM CG CG2R51 0.423 ! HB3--CB--CG |
|
|
ATOM CD1 CG2R51 -0.280 ! | \ __ |
|
|
ATOM HD1 HGR52 0.163 ! HB2 ND2--CE2
|
|
ATOM ND2 NG2R50 -0.637 ! \
|
|
ATOM SE1 SG2R50 -0.023 ! HE2
|
|
ATOM CE2 CG2R53 0.227
|
|
ATOM HE2 HGR52 0.127
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG ND2
|
|
BOND CD1 HD1 CD1 SE1
|
|
BOND ND2 CE2
|
|
BOND SE1 CE2
|
|
BOND CE2 HE2
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.4968 110.44 -121.88 108.66 1.0925
|
|
IC HB1 HB3 *CB HB2 1.0925 108.66 -117.49 107.63 1.0940
|
|
IC HB3 CB CG CD1 1.0940 110.44 -120.54 126.19 1.3776
|
|
IC CD1 CB *CG ND2 1.3776 126.19 180.00 119.18 1.3782
|
|
IC CB CG CD1 SE1 1.4968 126.19 180.00 110.61 1.7136
|
|
IC SE1 CG *CD1 HD1 1.7136 110.61 180.00 128.16 1.0820
|
|
IC CB CG ND2 CE2 1.4968 119.18 180.00 110.43 1.3141
|
|
IC SE1 ND2 *CE2 HE2 1.7266 115.35 180.00 123.82 1.0844
|
|
|
|
RESI SM184 0.000 ! (ethylsulfanyl)carbonitrile
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1
|
|
ATOM HA2 HGA3 0.090 ! | | __
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG-CS==NC
|
|
ATOM HA HGA3 0.090 ! | |
|
|
ATOM CB CG321 0.095 ! HA3 HB2
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG311 -0.002
|
|
ATOM CS CG1N1 0.123
|
|
ATOM NC NG1T1 -0.396
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CS
|
|
BOND CS NC
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5224 109.27 -121.36 108.09 1.0928
|
|
IC HA2 HA3 *CA HA 1.0928 108.09 -117.37 108.08 1.0929
|
|
IC HA3 CA CB SG 1.0931 109.27 180.00 108.39 1.8323
|
|
IC SG CA *CB HB1 1.8323 108.39 119.15 111.17 1.0916
|
|
IC HB1 CA *CB HB2 1.0916 111.17 121.63 111.24 1.0916
|
|
IC CA CB SG CS 1.5224 108.39 180.00 98.68 1.6956
|
|
IC CB SG CS NC 1.8323 98.68 180.00 179.08 1.1863
|
|
|
|
RESI SM185 0.000 ! 2-(methylsulfanyl)acetamide
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HB1 HD1 OZ1 HZ21
|
|
ATOM CB CG331 -0.067 ! | | || /
|
|
ATOM HB1 HGA3 0.090 ! HB3--CB--SG--CD--CE--NZ2
|
|
ATOM HB2 HGA3 0.090 ! | | \
|
|
ATOM SG SG311 -0.229 ! HB2 HD2 HZ22
|
|
ATOM CD CG321 -0.163
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM CE CG2O1 0.525
|
|
ATOM OZ1 OG2D1 -0.510
|
|
ATOM NZ2 NG2S2 -0.624
|
|
ATOM HZ21 HGP1 0.309
|
|
ATOM HZ22 HGP1 0.309
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD HD2 CD HD1 CD CE
|
|
BOND CE OZ1 CE NZ2
|
|
BOND NZ2 HZ21 NZ2 HZ22
|
|
IMPR CE CD NZ2 OZ1
|
|
|
|
|
|
|
|
IC SG HB3 *CB HB1 1.8082 107.35 120.25 108.67 1.0920
|
|
IC HB1 HB3 *CB HB2 1.0920 108.67 119.34 108.80 1.0927
|
|
IC HB3 CB SG CD 1.0917 107.35 -179.64 98.59 1.8175
|
|
IC CB SG CD CE 1.8082 98.59 170.72 112.17 1.5244
|
|
IC CE SG *CD HD2 1.5244 112.17 -120.17 109.06 1.0965
|
|
IC HD2 SG *CD HD1 1.0965 109.06 -120.36 111.12 1.0911
|
|
IC SG CD CE NZ2 1.8175 112.17 -48.92 115.06 1.3667
|
|
IC NZ2 CD *CE OZ1 1.3667 115.06 -175.95 121.62 1.2293
|
|
IC CD CE NZ2 HZ21 1.5244 115.06 17.28 120.65 1.0108
|
|
IC HZ21 CE *NZ2 HZ22 1.0108 120.65 156.20 116.75 1.0118
|
|
|
|
RESI SM186 0.000 ! 2-fluoro-4-methylbenzen-1-olate
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1 FE1
|
|
ATOM CB CG331 -0.270 ! | |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CD1--CE1
|
|
ATOM HB2 HGA3 0.090 ! | // \\
|
|
GROUP ! HB3--CB--CG CZ--OH
|
|
ATOM CG CG2R61 0.073 ! | \ __ / \
|
|
ATOM CD1 CG2R61 -0.163 ! HB2 CD2--CE2 HH
|
|
ATOM HD1 HGR62 0.165 ! | |
|
|
ATOM CD2 CG2R61 -0.103 ! HD2 HE2
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R66 -0.002
|
|
ATOM FE1 FGR1 -0.162
|
|
ATOM CE2 CG2R61 -0.109
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 0.174
|
|
ATOM OH OG311 -0.574
|
|
ATOM HH HGP1 0.471
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 FE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ OH
|
|
BOND OH HH
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5057 111.33 121.79 107.68 1.0932
|
|
IC HB1 HB3 *CB HB2 1.0932 107.68 116.17 107.64 1.0939
|
|
IC HB3 CB CG CD2 1.0948 111.33 94.11 121.27 1.4010
|
|
IC CD2 CB *CG CD1 1.4010 121.27 -177.69 120.42 1.4028
|
|
IC CB CG CD1 CE1 1.5057 120.42 178.25 119.27 1.3838
|
|
IC CE1 CG *CD1 HD1 1.3838 119.27 179.36 121.63 1.0874
|
|
IC CB CG CD2 CE2 1.5057 121.27 -178.24 121.74 1.3963
|
|
IC CE2 CG *CD2 HD2 1.3963 121.74 -179.36 119.29 1.0882
|
|
IC CG CD1 CE1 CZ 1.4028 119.27 -0.46 122.85 1.3949
|
|
IC CZ CD1 *CE1 FE1 1.3949 122.85 -179.92 120.49 1.3700
|
|
IC CZ CD2 *CE2 HE2 1.3931 119.85 179.85 121.48 1.0869
|
|
IC CE2 CE1 *CZ OH 1.3931 118.01 179.49 121.54 1.3686
|
|
IC CE1 CZ OH HH 1.3949 121.54 0.31 107.02 0.9749
|
|
|
|
RESI SM187 -1.000 ! 2-(methylsulfanyl)propanoic acid
|
|
GROUP
|
|
ATOM CB CG331 -0.270 !
|
|
ATOM HB1 HGA3 0.090 ! HB1 H2 H31
|
|
ATOM HB2 HGA3 0.090 ! | | |
|
|
ATOM HB3 HGA3 0.090 ! HB3--CB--SG--C2--C3--H33
|
|
ATOM SG SG311 -0.161 ! | | |
|
|
ATOM C2 CG311 -0.198 ! HB2 C1 H32
|
|
ATOM H2 HGA1 0.090 ! // \
|
|
ATOM C1 CG2O3 0.665 ! O1 O2(-)
|
|
ATOM O1 OG2D2 -0.698
|
|
ATOM O2 OG2D2 -0.698
|
|
ATOM C3 CG331 -0.270
|
|
ATOM H31 HGA3 0.090
|
|
ATOM H32 HGA3 0.090
|
|
ATOM H33 HGA3 0.090
|
|
|
|
BOND CB HB1 CB HB2 CB HB3 CB SG
|
|
BOND SG C2
|
|
BOND C2 H2 C2 C1 C2 C3
|
|
BOND C1 O1 C1 O2
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IMPR C1 O2 O1 C2
|
|
|
|
|
|
|
|
IC HB1 SG *CB HB2 1.0930 111.46 121.15 110.02 1.0926
|
|
IC HB1 SG *CB HB3 1.0930 111.46 -119.71 107.20 1.0949
|
|
IC HB1 CB SG C2 1.0930 111.46 -59.09 99.98 1.8325
|
|
IC CB SG C2 C1 1.8098 99.98 -36.72 111.44 1.5621
|
|
IC C1 SG *C2 C3 1.5621 111.44 -122.64 107.82 1.5237
|
|
IC C1 SG *C2 H2 1.5621 111.44 117.68 107.77 1.0956
|
|
IC SG C2 C1 O1 1.8325 111.44 108.92 114.57 1.2710
|
|
IC O1 C2 *C1 O2 1.2710 114.57 -179.43 116.03 1.2652
|
|
IC SG C2 C3 H31 1.8325 107.82 -174.86 109.23 1.0971
|
|
IC H31 C2 *C3 H32 1.0971 109.23 -118.37 109.13 1.0934
|
|
IC H31 C2 *C3 H33 1.0971 109.23 119.96 111.97 1.0981
|
|
|
|
RESI SM188 0.000 ! 1,2-diphenylhydrazine
|
|
GROUP
|
|
ATOM CD2 CG2R61 -0.115 ! HE3
|
|
ATOM HD2 HGR61 0.115 ! |
|
|
ATOM CE2 CG2R61 -0.115 ! CE3 HC2 HC3
|
|
ATOM HE2 HGR61 0.115 ! / \\ \ /
|
|
ATOM CE3 CG2R61 -0.115 ! HD2-CD2 CZ3-HZ3 HN1 C2--C3
|
|
ATOM HE3 HGR61 0.115 ! || | | // \\
|
|
ATOM CZ2 CG2R61 -0.116 ! CE2 CH2--N6--N1--C1 C4--HC4
|
|
ATOM HZ2 HGR61 0.115 ! / \ // | \ __ /
|
|
ATOM CZ3 CG2R61 -0.116 ! HE2 CZ2 HN6 C6--C5
|
|
ATOM HZ3 HGR61 0.115 ! | / \
|
|
ATOM CH2 CG2R61 0.245 ! HZ2 HC6 HC5
|
|
ATOM N6 NG3N1 -0.716
|
|
ATOM HN6 HGP1 0.473
|
|
ATOM N1 NG3N1 -0.716
|
|
ATOM HN1 HGP1 0.473
|
|
ATOM C1 CG2R61 0.245
|
|
ATOM C2 CG2R61 -0.116
|
|
ATOM HC2 HGR61 0.115
|
|
ATOM C3 CG2R61 -0.115
|
|
ATOM HC3 HGR61 0.115
|
|
ATOM C4 CG2R61 -0.115
|
|
ATOM HC4 HGR61 0.115
|
|
ATOM C5 CG2R61 -0.115
|
|
ATOM HC5 HGR61 0.115
|
|
ATOM C6 CG2R61 -0.116
|
|
ATOM HC6 HGR61 0.115
|
|
|
|
BOND HC6 C6
|
|
BOND HC5 C5
|
|
BOND HZ2 CZ2
|
|
BOND HN6 N6
|
|
BOND C6 C5
|
|
BOND C6 C1
|
|
BOND N6 CH2
|
|
BOND N6 N1
|
|
BOND C5 C4
|
|
BOND CZ2 CH2
|
|
BOND CZ2 CE2
|
|
BOND CH2 CZ3
|
|
BOND HE2 CE2
|
|
BOND CE2 CD2
|
|
BOND CZ3 HZ3
|
|
BOND CZ3 CE3
|
|
BOND CD2 HD2
|
|
BOND CD2 CE3
|
|
BOND N1 C1
|
|
BOND N1 HN1
|
|
BOND C1 C2
|
|
BOND C4 HC4
|
|
BOND C4 C3
|
|
BOND CE3 HE3
|
|
BOND C2 C3
|
|
BOND C2 HC2
|
|
BOND C3 HC3
|
|
|
|
IC CE2 CE3 *CD2 HD2 1.3953 119.24 -180.00 120.33 1.0870
|
|
IC CE3 CD2 CE2 CZ2 1.3975 119.24 -0.02 120.95 1.3953
|
|
IC CZ2 CD2 *CE2 HE2 1.3953 120.95 179.62 119.95 1.0877
|
|
IC CE2 CD2 CE3 CZ3 1.3953 119.24 0.18 120.39 1.3921
|
|
IC CZ3 CD2 *CE3 HE3 1.3921 120.39 179.68 120.20 1.0874
|
|
IC CD2 CE2 CZ2 CH2 1.3953 120.95 -0.39 119.62 1.4026
|
|
IC CH2 CE2 *CZ2 HZ2 1.4026 119.62 178.52 120.04 1.0862
|
|
IC CH2 CE3 *CZ3 HZ3 1.4028 120.27 179.62 120.17 1.0891
|
|
IC CZ3 CZ2 *CH2 N6 1.4028 119.52 176.81 121.27 1.4133
|
|
IC CZ2 CH2 N6 N1 1.4026 121.27 30.54 117.31 1.4085
|
|
IC N1 CH2 *N6 HN6 1.4085 117.31 127.63 112.45 1.0169
|
|
IC CH2 N6 N1 C1 1.4133 117.31 -91.71 115.21 1.4166
|
|
IC C1 N6 *N1 HN1 1.4166 115.21 128.15 111.53 1.0241
|
|
IC N6 N1 C1 C2 1.4085 115.21 156.73 118.77 1.4020
|
|
IC C2 N1 *C1 C6 1.4020 118.77 175.67 121.37 1.3991
|
|
IC N1 C1 C2 C3 1.4166 118.77 176.19 120.14 1.3938
|
|
IC C3 C1 *C2 HC2 1.3938 120.14 -179.96 119.74 1.0895
|
|
IC C1 C2 C3 C4 1.4020 120.14 -0.18 120.37 1.3965
|
|
IC C4 C2 *C3 HC3 1.3965 120.37 179.98 119.41 1.0874
|
|
IC C2 C3 C4 C5 1.3938 120.37 0.25 119.22 1.3963
|
|
IC C5 C3 *C4 HC4 1.3963 119.22 179.43 120.38 1.0867
|
|
IC C6 C4 *C5 HC5 1.3948 120.94 -179.56 119.96 1.0878
|
|
IC C5 C1 *C6 HC6 1.3948 119.60 -178.86 119.14 1.0852
|
|
|
|
RESI SM189 1.000 ! N,N,N'-trimethylguanidine
|
|
GROUP
|
|
ATOM HD3 HGA3 0.090 ! HH21
|
|
ATOM CD CG334 0.110 ! |
|
|
ATOM HD1 HGA3 0.090 ! HD1 HE NH2-HH21
|
|
ATOM HD2 HGA3 0.090 ! | | //(+)
|
|
ATOM NE NG2P1 -0.700 ! HD3--CD--NE--CZ HC11
|
|
ATOM HE HGP2 0.440 ! | \ /
|
|
ATOM CZ CG2N1 0.640 ! HD2 NH1--C1-HC12
|
|
ATOM NH2 NG2P1 -0.800 ! | \
|
|
ATOM HH21 HGP2 0.460 ! C2 HC13
|
|
ATOM HH22 HGP2 0.460 ! / | \
|
|
ATOM NH1 NG2P1 -0.640 ! HC21 HC22 HC23
|
|
ATOM C1 CG334 0.110
|
|
ATOM HC11 HGA3 0.090
|
|
ATOM HC12 HGA3 0.090
|
|
ATOM HC13 HGA3 0.090
|
|
ATOM C2 CG334 0.110
|
|
ATOM HC21 HGA3 0.090
|
|
ATOM HC22 HGA3 0.090
|
|
ATOM HC23 HGA3 0.090
|
|
|
|
BOND HD3 CD
|
|
BOND CD HD1 CD HD2 CD NE
|
|
BOND NE HE NE CZ
|
|
BOND CZ NH2 CZ NH1
|
|
BOND NH2 HH21 NH2 HH22
|
|
BOND NH1 C1 NH1 C2
|
|
BOND C1 HC11 C1 HC12 C1 HC13
|
|
BOND C2 HC21 C2 HC22 C2 HC23
|
|
IMPR CZ NH1 NE NH2
|
|
|
|
|
|
|
|
IC NE HD3 *CD HD1 1.4640 107.72 -121.52 108.67 1.0939
|
|
IC HD1 HD3 *CD HD2 1.0939 108.67 -119.88 108.33 1.0915
|
|
IC HD3 CD NE CZ 1.0889 107.72 166.22 124.16 1.3425
|
|
IC CZ CD *NE HE 1.3425 124.16 167.08 117.43 1.0128
|
|
IC CD NE CZ NH1 1.4640 124.16 -170.23 120.59 1.3362
|
|
IC NH1 NE *CZ NH2 1.3362 120.59 179.35 119.26 1.3457
|
|
IC NE CZ NH2 HH21 1.3425 119.26 -157.59 121.28 1.0107
|
|
IC HH21 CZ *NH2 HH22 1.0107 121.28 170.96 121.00 1.0107
|
|
IC NE CZ NH1 C1 1.3425 120.59 -164.33 121.50 1.4677
|
|
IC C1 CZ *NH1 C2 1.4677 121.50 179.71 121.23 1.4673
|
|
IC CZ NH1 C1 HC11 1.3362 121.50 -93.25 111.22 1.0944
|
|
IC HC11 NH1 *C1 HC12 1.0944 111.22 122.49 109.93 1.0903
|
|
IC HC11 NH1 *C1 HC13 1.0944 111.22 -119.64 108.06 1.0903
|
|
IC CZ NH1 C2 HC21 1.3362 121.23 -91.51 111.39 1.0945
|
|
IC HC21 NH1 *C2 HC22 1.0945 111.39 -119.57 108.09 1.0899
|
|
IC HC21 NH1 *C2 HC23 1.0945 111.39 122.51 109.90 1.0904
|
|
|
|
RESI SM193 0.000 ! 2-ethylbenzonitrile
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! NJ
|
|
ATOM HA2 HGA3 0.090 ! |||
|
|
ATOM CA CG331 -0.270 ! CH HE1
|
|
ATOM HA HGA3 0.090 ! HA2 | |
|
|
GROUP ! | HB1 CD1--CE1
|
|
ATOM CB CG321 -0.180 ! | | // \\
|
|
ATOM HB1 HGA2 0.090 ! HA-CA--CB--CG CZ--HZ
|
|
ATOM HB2 HGA2 0.090 ! | | \ __ /
|
|
GROUP ! | HB2 CD2--CE2
|
|
ATOM CG CG2R61 0.006 ! HA3 | |
|
|
ATOM CD1 CG2R61 0.089 ! HD2 HE2
|
|
ATOM CH CG1N1 0.357
|
|
ATOM NJ NG1T1 -0.463
|
|
ATOM CD2 CG2R61 -0.124
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.096
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.108
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 -0.121
|
|
ATOM HZ HGR61 0.115
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 CH CD1 CE1
|
|
BOND CH NJ
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ HZ
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5333 110.55 121.50 108.41 1.0936
|
|
IC HA2 HA3 *CA HA 1.0936 108.41 117.02 108.37 1.0930
|
|
IC HA3 CA CB CG 1.0934 110.55 -58.17 111.90 1.5065
|
|
IC CG CA *CB HB1 1.5065 111.90 -122.03 109.51 1.0956
|
|
IC HB1 CA *CB HB2 1.0956 109.51 -117.15 109.83 1.0964
|
|
IC CA CB CG CD1 1.5333 111.90 -80.31 121.29 1.4101
|
|
IC CD1 CB *CG CD2 1.4101 121.29 176.60 121.23 1.3989
|
|
IC CB CG CD1 CE1 1.5065 121.29 177.81 121.55 1.4032
|
|
IC CE1 CG *CD1 CH 1.4032 121.55 178.86 119.53 1.4363
|
|
IC CG CD1 CH NJ 1.4101 119.53 27.45 179.60 1.1842
|
|
IC CB CG CD2 CE2 1.5065 121.23 -177.63 121.60 1.3949
|
|
IC CE2 CG *CD2 HD2 1.3949 121.60 -179.14 118.81 1.0893
|
|
IC CG CD1 CE1 CZ 1.4101 121.55 -0.95 119.56 1.3931
|
|
IC CZ CD1 *CE1 HE1 1.3931 119.56 -179.63 119.55 1.0870
|
|
IC CZ CD2 *CE2 HE2 1.3965 120.09 179.74 119.91 1.0875
|
|
IC CE2 CE1 *CZ HZ 1.3965 119.80 179.40 119.83 1.0865
|
|
|
|
RESI SM194 0.000 ! (2E)-N-methylbut-2-enamide
|
|
GROUP
|
|
ATOM H HGA3 0.090 ! HE1 OH HH31
|
|
ATOM CE CG331 -0.122 ! | || __ /
|
|
ATOM HE1 HGA3 0.090 ! HE--CE--NZ--CH--CX--CY1--CH3-HH32
|
|
ATOM HE2 HGA3 0.090 ! | | | | \
|
|
ATOM NZ NG2S1 -0.402 ! HE2 HZ HX HY HH33
|
|
ATOM HZ HGP1 0.257
|
|
ATOM CH CG2O1 0.378
|
|
ATOM OH OG2D1 -0.555
|
|
ATOM CX CG2DC1 0.050
|
|
ATOM HX HGA4 0.144
|
|
ATOM CY CG2DC1 -0.127
|
|
ATOM HY HGA4 0.107
|
|
GROUP
|
|
ATOM CH3 CG331 -0.270
|
|
ATOM HH31 HGA3 0.090
|
|
ATOM HH32 HGA3 0.090
|
|
ATOM HH33 HGA3 0.090
|
|
|
|
BOND HH32 CH3
|
|
BOND HE2 CE
|
|
BOND HZ NZ
|
|
BOND HX CX
|
|
BOND HH31 CH3
|
|
BOND H CE
|
|
BOND CE NZ
|
|
BOND CE HE1
|
|
BOND NZ CH
|
|
BOND CH OH
|
|
BOND CH CX
|
|
BOND CX CY
|
|
BOND CY HY
|
|
BOND CY CH3
|
|
BOND CH3 HH33
|
|
IMPR CH CX NZ OH
|
|
|
|
|
|
IC NZ H *CE HE2 1.4501 109.33 -123.10 109.25 1.0953
|
|
IC HE2 H *CE HE1 1.0953 109.25 -118.63 109.61 1.0891
|
|
IC H CE NZ CH 1.0922 109.33 155.25 120.93 1.3686
|
|
IC CH CE *NZ HZ 1.3686 120.93 165.10 118.71 1.0112
|
|
IC CE NZ CH CX 1.4501 120.93 175.76 114.47 1.4880
|
|
IC CX NZ *CH OH 1.4880 114.47 178.77 122.17 1.2358
|
|
IC NZ CH CX CY 1.3686 114.47 -179.04 120.37 1.3406
|
|
IC CY CH *CX HX 1.3406 120.37 -179.95 118.97 1.0904
|
|
IC CH CX CY CH3 1.4880 120.37 -179.97 124.97 1.4949
|
|
IC CH3 CX *CY HY 1.4949 124.97 179.85 117.01 1.0894
|
|
IC CX CY CH3 HH32 1.3406 124.97 -120.92 110.80 1.0956
|
|
IC HH32 CY *CH3 HH31 1.0956 110.80 -118.43 110.76 1.0948
|
|
IC HH32 CY *CH3 HH33 1.0956 110.80 120.77 111.53 1.0937
|
|
|
|
RESI SM196 0.000 ! 2,4-dimethylphenol
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1 HE1
|
|
ATOM CB CG331 -0.270 ! | |
|
|
ATOM HB1 HGA3 0.090 ! HB1 CD1--CE1
|
|
ATOM HB2 HGA3 0.090 ! | // \\
|
|
GROUP ! HB3--CB--CG CZ--OH
|
|
ATOM CG CG2R61 0.021 ! | \ __ / \
|
|
ATOM CD1 CG2R61 -0.113 ! HB2 CD2--CE2 HH
|
|
ATOM HD1 HGR61 0.115 ! | |
|
|
ATOM CD2 CG2R61 -0.114 ! HD2 CLE
|
|
ATOM HD2 HGR62 0.141 ! |
|
|
ATOM CE1 CG2R61 -0.110 ! LP1
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 0.012
|
|
ATOM CLE CLGR1 -0.167
|
|
ATOM CZ CG2R61 0.160
|
|
ATOM OH OG311 -0.530
|
|
ATOM HH HGP1 0.420
|
|
ATOM LP1 LPH 0.050 ! on CLE
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 CLE CE2 CZ
|
|
BOND CZ OH
|
|
BOND OH HH
|
|
LONEPAIR COLINEAR LP1 CLE CE2 DIST 1.6400 SCAL 0.0
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB1 1.5070 111.22 -122.00 107.78 1.0929
|
|
IC HB1 HB3 *CB HB2 1.0929 107.78 -116.32 107.66 1.0939
|
|
IC HB3 CB CG CD2 1.0956 111.22 -94.22 120.69 1.3971
|
|
IC CD2 CB *CG CD1 1.3971 120.69 177.74 121.09 1.4022
|
|
IC CB CG CD1 CE1 1.5070 121.09 -178.23 121.30 1.3913
|
|
IC CE1 CG *CD1 HD1 1.3913 121.30 -179.43 119.55 1.0885
|
|
IC CB CG CD2 CE2 1.5070 120.69 178.28 120.55 1.3938
|
|
IC CE2 CG *CD2 HD2 1.3938 120.55 179.35 120.56 1.0886
|
|
IC CG CD1 CE1 CZ 1.4022 121.30 0.42 120.48 1.3975
|
|
IC CZ CD1 *CE1 HE1 1.3975 120.48 179.89 121.55 1.0870
|
|
IC CZ CD2 *CE2 CLE 1.4007 121.16 -179.89 119.94 1.7466
|
|
IC CE2 CE1 *CZ OH 1.4007 118.32 -179.49 117.81 1.3662
|
|
IC CE1 CZ OH HH 1.3975 117.81 179.82 108.29 0.9752
|
|
|
|
RESI SM197 0.000 ! 2,4-dimethylphenol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! LP1
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HG1 CLD
|
|
ATOM HA HGA3 0.090 ! HA2 | |
|
|
GROUP ! | CG1--CD1
|
|
ATOM CB CG2R61 0.021 ! | // \\
|
|
ATOM CG1 CG2R61 -0.114 ! HA-CA--CB CE--OE-HE
|
|
ATOM HG1 HGR62 0.141 ! | \ __ /
|
|
ATOM CG2 CG2R61 -0.113 ! | CG2--CD2
|
|
ATOM HG2 HGR61 0.115 ! HA3 | |
|
|
ATOM CD2 CG2R61 -0.110 ! HG2 HD2
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CD1 CG2R61 0.012
|
|
ATOM CLD CLGR1 -0.167
|
|
ATOM CE CG2R61 0.160
|
|
ATOM OE OG311 -0.530
|
|
ATOM HE HGP1 0.420
|
|
ATOM LP1 LPH 0.050 ! on CLD
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB CG1 CB CG2
|
|
BOND CG1 HG1 CG1 CD1
|
|
BOND CG2 HG2 CG2 CD2
|
|
BOND CD2 HD2 CD2 CE
|
|
BOND CD1 CLD CD1 CE
|
|
BOND CE OE
|
|
BOND OE HE
|
|
|
|
LONEPAIR COLINEAR LP1 CLD CD1 DIST 1.6400 SCAL 0.0
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5066 111.06 122.11 107.81 1.0942
|
|
IC HA2 HA3 *CA HA 1.0942 107.81 116.07 107.98 1.0947
|
|
IC HA3 CA CB CG1 1.0935 111.06 25.86 120.71 1.3972
|
|
IC CG1 CA *CB CG2 1.3972 120.71 177.69 121.09 1.4022
|
|
IC CA CB CG1 CD1 1.5066 120.71 178.18 120.52 1.3942
|
|
IC CD1 CB *CG1 HG1 1.3942 120.52 179.50 120.57 1.0881
|
|
IC CA CB CG2 CD2 1.5066 121.09 -178.20 121.31 1.3913
|
|
IC CD2 CB *CG2 HG2 1.3913 121.31 -179.31 119.58 1.0882
|
|
IC CB CG2 CD2 CE 1.4022 121.31 0.43 120.51 1.3979
|
|
IC CE CG2 *CD2 HD2 1.3979 120.51 179.94 121.48 1.0871
|
|
IC CE CG1 *CD1 CLD 1.4001 121.23 179.98 119.93 1.7463
|
|
IC CD1 CD2 *CE OE 1.4001 118.26 -179.59 117.79 1.3651
|
|
IC CD2 CE OE HE 1.3979 117.79 179.78 108.33 0.9755
|
|
|
|
RESI SM198 0.000 ! 4-(1-hydroxyethyl)-2-methylphenol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! LP1
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HD1 CL
|
|
ATOM HA HGA3 0.090 ! | |
|
|
GROUP ! HA3 HB CD1--CE1
|
|
ATOM CB CG311 0.133 ! | | // \\
|
|
ATOM HB HGA1 0.090 ! HA-CA--CB--CG CZ--OH
|
|
ATOM OG OG311 -0.643 ! | | \ __ / \
|
|
ATOM HG HGP1 0.413 ! HA2 OG CD2--CE2 HH
|
|
ATOM CG CG2R61 0.018 ! | | |
|
|
ATOM CD1 CG2R61 -0.109 ! HG HD2 HE2
|
|
ATOM HD1 HGR62 0.141
|
|
ATOM CD2 CG2R61 -0.108
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 0.012
|
|
ATOM CL CLGR1 -0.167
|
|
ATOM CE2 CG2R61 -0.110
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 0.160
|
|
ATOM OH OG311 -0.530
|
|
ATOM HH HGP1 0.420
|
|
ATOM LP1 LPH 0.050
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB OG CB CG
|
|
BOND OG HG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 CL CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ OH
|
|
BOND OH HH
|
|
|
|
LONEPAIR COLINEAR LP1 CL CE1 DIST 1.6400 SCAL 0.0
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5229 110.57 119.18 108.71 1.0927
|
|
IC HA2 HA3 *CA HA 1.0927 108.71 117.49 108.44 1.0927
|
|
IC HA3 CA CB CG 1.0943 110.57 -56.02 114.39 1.5193
|
|
IC CG CA *CB OG 1.5193 114.39 125.33 110.21 1.4350
|
|
IC OG CA *CB HB 1.4350 110.21 112.78 108.87 1.0964
|
|
IC CA CB OG HG 1.5229 110.21 -68.21 106.38 0.9745
|
|
IC CA CB CG CD1 1.5229 114.39 -24.23 122.43 1.3982
|
|
IC CD1 CB *CG CD2 1.3982 122.43 -177.96 119.12 1.4041
|
|
IC CB CG CD1 CE1 1.5193 122.43 -178.66 120.22 1.3941
|
|
IC CE1 CG *CD1 HD1 1.3941 120.22 -179.44 121.53 1.0852
|
|
IC CB CG CD2 CE2 1.5193 119.12 178.71 121.11 1.3899
|
|
IC CE2 CG *CD2 HD2 1.3899 121.11 179.41 118.94 1.0864
|
|
IC CG CD1 CE1 CL 1.3982 120.22 -179.63 119.79 1.7462
|
|
IC CL CD1 *CE1 CZ 1.7462 119.79 -179.88 121.40 1.4001
|
|
IC CZ CD2 *CE2 HE2 1.3980 120.62 -179.71 121.43 1.0867
|
|
IC CE2 CE1 *CZ OH 1.3980 118.23 -179.72 123.95 1.3643
|
|
IC CE1 CZ OH HH 1.4001 123.95 -0.58 108.39 0.9766
|
|
|
|
RESI SM199 -1.000 ! (2R)-2-(propanoyloxy)propanoic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 OD2
|
|
ATOM HA2 HGA3 0.090 ! | | //
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--CG H2 O2
|
|
ATOM HA HGA3 0.090 ! | | \ | //
|
|
GROUP ! HA3 HB2 OD1--C2--C1
|
|
ATOM CB CG321 -0.220 ! | \
|
|
ATOM HB1 HGA2 0.090 ! C3 O1(-)
|
|
ATOM HB2 HGA2 0.090 ! / | \
|
|
ATOM CG CG2O2 0.900 ! H31 H32 H33
|
|
ATOM OD2 OG2D1 -0.630
|
|
ATOM OD1 OG302 -0.490
|
|
ATOM C2 CG311 0.070
|
|
ATOM H2 HGA1 0.090
|
|
ATOM C1 CG2O3 0.620
|
|
ATOM O1 OG2D2 -0.760
|
|
ATOM O2 OG2D2 -0.760
|
|
GROUP
|
|
ATOM C3 CG331 -0.270
|
|
ATOM H31 HGA3 0.090
|
|
ATOM H32 HGA3 0.090
|
|
ATOM H33 HGA3 0.090
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG OD2 CG OD1
|
|
BOND OD1 C2
|
|
BOND C2 H2 C2 C1 C2 C3
|
|
BOND C1 O1 C1 O2
|
|
BOND C3 H31 C3 H32 C3 H33
|
|
IMPR CG CB OD2 OD1
|
|
IMPR C1 O2 O1 C2
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5226 110.53 -121.25 108.75 1.0923
|
|
IC HA2 HA3 *CA HA 1.0923 108.75 -116.75 108.38 1.0953
|
|
IC HA3 CA CB CG 1.0963 110.53 -177.64 113.04 1.5098
|
|
IC CG CA *CB HB1 1.5098 113.04 -122.77 111.95 1.0972
|
|
IC HB1 CA *CB HB2 1.0972 111.95 -119.55 111.63 1.0961
|
|
IC CA CB CG OD1 1.5226 113.04 -166.74 110.40 1.3506
|
|
IC OD1 CB *CG OD2 1.3506 110.40 178.83 124.60 1.2262
|
|
IC CB CG OD1 C2 1.5098 110.40 -152.45 114.93 1.4574
|
|
IC CG OD1 C2 C1 1.3506 114.93 66.75 110.11 1.5619
|
|
IC C1 OD1 *C2 C3 1.5619 110.11 121.45 105.69 1.5163
|
|
IC C1 OD1 *C2 H2 1.5619 110.11 -119.14 108.70 1.0952
|
|
IC OD1 C2 C1 O1 1.4574 110.11 177.34 112.80 1.2670
|
|
IC O1 C2 *C1 O2 1.2670 112.80 -179.69 116.70 1.2645
|
|
IC OD1 C2 C3 H31 1.4574 105.69 60.53 111.08 1.0970
|
|
IC H31 C2 *C3 H32 1.0970 111.08 120.88 108.61 1.0925
|
|
IC H31 C2 *C3 H33 1.0970 111.08 -120.41 109.77 1.0951
|
|
|
|
RESI SM200 0.000 ! 1-bromo-3-methylbutane
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HG11 HD1
|
|
ATOM HA2 HGA3 0.090 ! | | | |
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--CG1--CD--BR-LP1
|
|
ATOM HA HGA3 0.090 ! | | | |
|
|
GROUP ! HA3 CG2 HG12 HD2
|
|
ATOM CB CG311 -0.079 ! / | \
|
|
ATOM HB HGA1 0.090 ! HG21 HG22 HG23
|
|
ATOM CG2 CG331 -0.269
|
|
ATOM HG21 HGA3 0.090
|
|
ATOM HG22 HGA3 0.090
|
|
ATOM HG23 HGA3 0.090
|
|
ATOM CG1 CG321 -0.446
|
|
ATOM HG12 HGA2 0.090
|
|
ATOM HG11 HGA2 0.090
|
|
ATOM CD CG321 0.075
|
|
ATOM HD1 HGA2 0.140
|
|
ATOM HD2 HGA2 0.140
|
|
ATOM BR BRGA1 -0.151
|
|
ATOM LP1 LPH 0.050 ! on BR
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB CG2 CB CG1
|
|
BOND CG2 HG21 CG2 HG22 CG2 HG23
|
|
BOND CG1 HG12 CG1 HG11 CG1 CD
|
|
BOND CD HD1 CD HD2 CD BR
|
|
LONEPAIR COLINEAR LP1 BR CD DIST 1.8900 SCAL 0.0
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5281 111.32 122.16 108.14 1.0948
|
|
IC HA2 HA3 *CA HA 1.0948 108.14 116.52 108.03 1.0959
|
|
IC HA3 CA CB CG1 1.0933 111.32 -57.29 109.68 1.5346
|
|
IC CG1 CA *CB CG2 1.5346 109.68 -124.33 110.51 1.5287
|
|
IC CG2 CA *CB HB 1.5287 110.51 -118.30 108.02 1.0999
|
|
IC CA CB CG2 HG21 1.5281 110.51 65.05 110.27 1.0963
|
|
IC HG21 CB *CG2 HG22 1.0963 110.27 120.66 112.41 1.0936
|
|
IC HG21 CB *CG2 HG23 1.0963 110.27 -119.20 110.58 1.0945
|
|
IC CA CB CG1 CD 1.5281 109.68 174.65 113.10 1.5173
|
|
IC CD CB *CG1 HG12 1.5173 113.10 -121.20 109.41 1.0960
|
|
IC HG12 CB *CG1 HG11 1.0960 109.41 -116.71 109.46 1.0975
|
|
IC CB CG1 CD BR 1.5346 113.10 -176.12 110.90 1.9664
|
|
IC BR CG1 *CD HD1 1.9664 110.90 117.88 112.10 1.0910
|
|
IC HD1 CG1 *CD HD2 1.0910 112.10 124.41 113.01 1.0892
|
|
|
|
RESI SM201 0.000 ! 2,4-dichloro-1-ethyl-benzene
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! LP1
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! CLD HE1
|
|
ATOM HA HGA3 0.090 ! HA3 | |
|
|
GROUP ! | HB1 CD1--CE1
|
|
ATOM CB CG321 -0.183 ! | | // \\
|
|
ATOM HB1 HGA2 0.090 ! HA-CA--CB--CG CZ--CLZ-LP2
|
|
ATOM HB2 HGA2 0.090 ! | | \ __ /
|
|
ATOM CG CG2R61 0.050 ! | HB2 CD2--CE2
|
|
ATOM CD1 CG2R61 0.014 ! HA2 | |
|
|
ATOM CLD CLGR1 -0.167 ! HD2 HE2
|
|
ATOM CD2 CG2R61 -0.116
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.030
|
|
ATOM HE1 HGR62 0.118
|
|
ATOM CE2 CG2R61 -0.087
|
|
ATOM HE2 HGR62 0.144
|
|
ATOM CZ CG2R61 0.044
|
|
ATOM CLZ CLGR1 -0.182
|
|
ATOM LP1 LPH 0.050 ! on CLD
|
|
ATOM LP2 LPH 0.050 ! on CLZ
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 CLD CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ CLZ
|
|
LONEPAIR COLINEAR LP1 CLD CD1 DIST 1.6400 SCAL 0.0
|
|
LONEPAIR COLINEAR LP2 CLZ CZ DIST 1.6400 SCAL 0.0
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5324 110.45 121.49 108.28 1.0937
|
|
IC HA2 HA3 *CA HA 1.0937 108.28 117.15 108.22 1.0919
|
|
IC HA3 CA CB CG 1.0942 110.45 -58.90 112.00 1.5059
|
|
IC CG CA *CB HB1 1.5059 112.00 -122.35 109.86 1.0937
|
|
IC HB1 CA *CB HB2 1.0937 109.86 -117.20 109.67 1.0956
|
|
IC CA CB CG CD2 1.5324 112.00 95.24 120.40 1.4020
|
|
IC CD2 CB *CG CD1 1.4020 120.40 -176.71 122.80 1.4022
|
|
IC CB CG CD1 CE1 1.5059 122.80 177.94 122.36 1.3953
|
|
IC CE1 CG *CD1 CLD 1.3953 122.36 178.81 120.36 1.7445
|
|
IC CB CG CD2 CE2 1.5059 120.40 -177.75 122.45 1.3930
|
|
IC CE2 CG *CD2 HD2 1.3930 122.45 -179.17 118.52 1.0884
|
|
IC CG CD1 CE1 CZ 1.4022 122.36 -1.06 118.73 1.3928
|
|
IC CZ CD1 *CE1 HE1 1.3928 118.73 -179.53 120.52 1.0856
|
|
IC CZ CD2 *CE2 HE2 1.3938 118.73 179.72 120.99 1.0865
|
|
IC CE2 CE1 *CZ CLZ 1.3938 120.98 179.53 119.19 1.7392
|
|
|
|
RESI SM202 0.000 ! 1-chloro-2-methylbenzene
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HG1 HD1
|
|
ATOM HA2 HGA3 0.090 ! HA2 | |
|
|
ATOM CA CG331 -0.270 ! | CG1--CD1
|
|
ATOM HA HGA3 0.090 ! | // \\
|
|
GROUP ! HA-CA--CB CE-HE
|
|
ATOM CB CG2R61 0.055 ! | \ __ /
|
|
ATOM CG1 CG2R61 -0.110 ! | CG2--CD2
|
|
ATOM HG1 HGR61 0.115 ! HA3 | |
|
|
ATOM CG2 CG2R61 0.011 ! CLG HD2
|
|
ATOM CLG CLGR1 -0.167 ! |
|
|
ATOM CD1 CG2R61 -0.114 ! LPH
|
|
ATOM HD1 HGR61 0.115
|
|
ATOM CD2 CG2R61 -0.095
|
|
ATOM HD2 HGR62 0.144
|
|
ATOM CE CG2R61 -0.119
|
|
ATOM HE HGR61 0.115
|
|
ATOM LP1 LPH 0.050 ! on CLG
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB CG1 CB CG2
|
|
BOND CG1 HG1 CG1 CD1
|
|
BOND CG2 CLG CG2 CD2
|
|
BOND CD1 HD1 CD1 CE
|
|
BOND CD2 HD2 CD2 CE
|
|
BOND CE HE
|
|
LONEPAIR COLINEAR LP1 CLG CG2 DIST 1.6400 SCAL 0.0
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5034 111.17 121.44 108.49 1.0929
|
|
IC HA2 HA3 *CA HA 1.0929 108.49 116.85 107.16 1.0941
|
|
IC HA3 CA CB CG2 1.0940 111.17 -59.65 121.84 1.4019
|
|
IC CG2 CA *CB CG1 1.4019 121.84 -179.97 121.20 1.4017
|
|
IC CA CB CG1 CD1 1.5034 121.20 179.97 121.81 1.3944
|
|
IC CD1 CB *CG1 HG1 1.3944 121.81 -179.97 118.55 1.0889
|
|
IC CA CB CG2 CLG 1.5034 121.84 -0.01 119.55 1.7464
|
|
IC CLG CB *CG2 CD2 1.7464 119.55 -179.96 122.22 1.3949
|
|
IC CB CG1 CD1 CE 1.4017 121.81 0.01 119.80 1.3958
|
|
IC CE CG1 *CD1 HD1 1.3958 119.80 179.97 119.92 1.0870
|
|
IC CE CG2 *CD2 HD2 1.3945 119.39 -179.97 119.60 1.0858
|
|
IC CD2 CD1 *CE HE 1.3945 119.82 -180.00 120.56 1.0868
|
|
|
|
RESI SM203 0.000 ! 7-chloro-3-ethyl-1H-indole
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE3
|
|
ATOM HA2 HGA3 0.090 ! HA3 |
|
|
ATOM CA CG331 -0.270 ! | HB1 CE3
|
|
ATOM HA HGA3 0.090 ! | | / \\
|
|
GROUP ! HA-CA--CB---CG-----CD2 CZ3-HZ3
|
|
ATOM CB CG321 -0.194 ! | | || || |
|
|
ATOM HB1 HGA2 0.090 ! | HB2 CD1 CE2 CH2-HH2
|
|
ATOM HB2 HGA2 0.090 ! HA2 / \ / \ //
|
|
ATOM CG CG2R51 -0.039 ! HD1 NE1 CZ2
|
|
ATOM CD1 CG2R51 -0.161 ! | |
|
|
ATOM HD1 HGR52 0.220 ! HE1 CL
|
|
ATOM CD2 CG2RC0 0.109 ! |
|
|
ATOM NE1 NG2R51 -0.501 ! LP1
|
|
ATOM HE1 HGP1 0.363
|
|
ATOM CE2 CG2RC0 0.268
|
|
ATOM CE3 CG2R61 -0.257
|
|
ATOM HE3 HGR61 0.201
|
|
ATOM CZ2 CG2R61 -0.081
|
|
ATOM CL CLGR1 -0.179
|
|
ATOM CZ3 CG2R61 -0.240
|
|
ATOM HZ3 HGR61 0.196
|
|
ATOM CH2 CG2R61 -0.160
|
|
ATOM HH2 HGR62 0.225
|
|
ATOM LP1 LPH 0.050 ! on CL
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HE1 NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 CL CZ2 CH2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 HH2
|
|
LONEPAIR COLINEAR LP1 CL CZ2 DIST 1.6400 SCAL 0.0
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5325 110.22 121.93 108.45 1.0945
|
|
IC HA2 HA3 *CA HA 1.0945 108.45 117.08 107.82 1.0930
|
|
IC HA3 CA CB CG 1.0931 110.22 -60.44 112.50 1.4977
|
|
IC CG CA *CB HB1 1.4977 112.50 121.52 109.63 1.0969
|
|
IC HB1 CA *CB HB2 1.0969 109.63 116.36 109.66 1.0966
|
|
IC CA CB CG CD2 1.5325 112.50 -71.38 126.53 1.4341
|
|
IC CD2 CB *CG CD1 1.4341 126.53 176.34 127.07 1.3793
|
|
IC CB CG CD1 NE1 1.4977 127.07 -177.31 109.97 1.3802
|
|
IC NE1 CG *CD1 HD1 1.3802 109.97 -179.56 129.52 1.0829
|
|
IC CG CD1 NE1 CE2 1.3793 109.97 -0.03 108.98 1.3704
|
|
IC CE2 CD1 *NE1 HE1 1.3704 108.98 -178.73 126.20 1.0118
|
|
IC CE2 CG *CD2 CE3 1.4225 107.04 178.17 134.06 1.4091
|
|
IC CG CD2 CE3 CZ3 1.4341 134.06 -178.98 118.88 1.3872
|
|
IC CZ3 CD2 *CE3 HE3 1.3872 118.88 -179.68 120.74 1.0885
|
|
IC CD2 NE1 *CE2 CZ2 1.4225 107.68 179.81 130.69 1.3972
|
|
IC NE1 CE2 CZ2 CL 1.3704 130.69 0.05 119.41 1.7430
|
|
IC CL CE2 *CZ2 CH2 1.7430 119.41 179.50 118.80 1.3860
|
|
IC CH2 CE3 *CZ3 HZ3 1.4120 121.76 179.50 119.82 1.0871
|
|
IC CZ3 CZ2 *CH2 HH2 1.4120 120.04 179.69 119.42 1.0865
|
|
|
|
RESI SM204 0.000 ! 4-methylbenzene-1,2-diol
|
|
GROUP
|
|
ATOM HB3 HGA3 0.090 ! HD1 HE1
|
|
ATOM CB CG331 -0.270 ! | |
|
|
ATOM HB2 HGA3 0.090 ! HB1 CD1--CE1
|
|
ATOM HB1 HGA3 0.090 ! | // \\
|
|
GROUP ! HB3--CB--CG CZ--OZ-HZ
|
|
ATOM CG CG2R61 0.000 ! | \ __ /
|
|
GROUP ! HB2 CD2--CE2
|
|
ATOM CD2 CG2R61 -0.115 ! | |
|
|
ATOM HD2 HGR61 0.115 ! HD2 OE1-HE1
|
|
GROUP
|
|
ATOM CD1 CG2R61 -0.115
|
|
ATOM HD1 HGR61 0.115
|
|
GROUP
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
GROUP
|
|
ATOM CE1 CG2R61 0.110
|
|
ATOM OE1 OG311 -0.530
|
|
ATOM HE1 HGP1 0.420
|
|
ATOM CZ CG2R61 0.110
|
|
ATOM OZ OG311 -0.530
|
|
ATOM HZ HGP1 0.420
|
|
|
|
BOND HB3 CB
|
|
BOND CB HB2 CB HB1 CB CG
|
|
BOND CG CD2 CG CD1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CE1 OE1 CE1 CZ
|
|
BOND OE1 HE1
|
|
BOND CZ OZ
|
|
BOND OZ HZ
|
|
|
|
|
|
|
|
IC CG HB3 *CB HB2 1.5076 111.27 -121.91 107.56 1.0943
|
|
IC HB2 HB3 *CB HB1 1.0943 107.56 -116.25 107.77 1.0940
|
|
IC HB3 CB CG CD1 1.0948 111.27 -75.78 120.10 1.4023
|
|
IC CD1 CB *CG CD2 1.4023 120.10 178.07 121.11 1.3981
|
|
IC CB CG CD2 CE2 1.5076 121.11 -178.61 120.86 1.3996
|
|
IC CE2 CG *CD2 HD2 1.3996 120.86 -179.31 119.90 1.0878
|
|
IC CB CG CD1 CE1 1.5076 120.10 178.63 120.83 1.3901
|
|
IC CE1 CG *CD1 HD1 1.3901 120.83 179.31 121.02 1.0884
|
|
IC CG CD2 CE2 CZ 1.3981 120.86 0.52 119.64 1.3890
|
|
IC CZ CD2 *CE2 HE2 1.3890 119.64 179.75 120.35 1.0894
|
|
IC CZ CD1 *CE1 OE1 1.4038 119.67 -179.86 119.85 1.3689
|
|
IC CD1 CE1 OE1 HE1 1.3901 119.85 -179.93 106.76 0.9768
|
|
IC CE1 CE2 *CZ OZ 1.4038 120.22 -179.40 125.17 1.3838
|
|
IC CE2 CZ OZ HZ 1.3890 125.17 -0.15 108.81 0.9735
|
|
|
|
RESI SM205 0.000 ! 2,6-dibromo-4-ethylphenol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! LP1
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HD1 BR1
|
|
ATOM HA HGA3 0.090 ! HA3 | |
|
|
GROUP ! | HB1 CD1--CE1
|
|
ATOM CB CG321 -0.180 ! | | // \\
|
|
ATOM HB1 HGA2 0.090 ! HA-CA--CB--CG CZ--OH
|
|
ATOM HB2 HGA2 0.090 ! | | \ __ / \
|
|
GROUP ! | HB2 CD2--CE2 HH
|
|
ATOM CG CG2R61 0.044 ! HA2 | |
|
|
ATOM CD1 CG2R61 -0.096 ! HD2 BR2
|
|
ATOM HD1 HGR62 0.139 ! |
|
|
ATOM CD2 CG2R61 -0.096 ! LP2
|
|
ATOM HD2 HGR62 0.139
|
|
ATOM CE1 CG2R61 -0.039
|
|
ATOM BR1 BRGR1 -0.145
|
|
ATOM CE2 CG2R61 -0.039
|
|
ATOM BR2 BRGR1 -0.145
|
|
ATOM CZ CG2R61 0.248
|
|
ATOM OH OG311 -0.530
|
|
ATOM HH HGP1 0.420
|
|
ATOM LP1 LPH 0.050 ! on BR1
|
|
ATOM LP2 LPH 0.050 ! on BR2
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 BR1 CE1 CZ
|
|
BOND CE2 BR2 CE2 CZ
|
|
BOND CZ OH
|
|
BOND OH HH
|
|
LONEPAIR COLINEAR LP1 BR1 CE1 DIST 1.8900 SCAL 0.0
|
|
LONEPAIR COLINEAR LP2 BR2 CE2 DIST 1.8900 SCAL 0.0
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5316 110.58 121.93 108.31 1.0939
|
|
IC HA2 HA3 *CA HA 1.0939 108.31 117.01 107.86 1.0938
|
|
IC HA3 CA CB CG 1.0939 110.58 -59.69 111.80 1.5071
|
|
IC CG CA *CB HB1 1.5071 111.80 121.46 109.80 1.0957
|
|
IC HB1 CA *CB HB2 1.0957 109.80 117.08 109.79 1.0961
|
|
IC CA CB CG CD2 1.5316 111.80 -86.44 120.63 1.4005
|
|
IC CD2 CB *CG CD1 1.4005 120.63 176.50 120.78 1.3983
|
|
IC CB CG CD1 CE1 1.5071 120.78 -177.13 119.98 1.3916
|
|
IC CE1 CG *CD1 HD1 1.3916 119.98 -179.30 120.57 1.0881
|
|
IC CB CG CD2 CE2 1.5071 120.63 177.14 120.79 1.3919
|
|
IC CE2 CG *CD2 HD2 1.3919 120.79 179.22 120.26 1.0879
|
|
IC CG CD1 CE1 BR1 1.3983 119.98 -179.55 119.60 1.9115
|
|
IC BR1 CD1 *CE1 CZ 1.9115 119.60 -179.96 122.45 1.4034
|
|
IC CZ CD2 *CE2 BR2 1.4022 121.60 -179.99 119.69 1.8973
|
|
IC CE2 CE1 *CZ OH 1.4022 116.67 -179.51 124.40 1.3566
|
|
IC CE1 CZ OH HH 1.4034 124.40 -0.29 107.97 0.9783
|
|
|
|
RESI SM207 0.000 ! 4-ethyl-2-iodophenol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! LP1
|
|
ATOM HA2 HGA3 0.090 ! |
|
|
ATOM CA CG331 -0.270 ! HD1 IE1
|
|
ATOM HA HGA3 0.090 ! HA3 | |
|
|
GROUP ! | HB1 CD1--CE1
|
|
ATOM CB CG321 -0.180 ! | | // \\
|
|
ATOM HB1 HGA2 0.090 ! HA-CA--CB--CG CZ--OH
|
|
ATOM HB2 HGA2 0.090 ! | | \ __ / \
|
|
GROUP ! | HB2 CD2--CE2 HH
|
|
ATOM CG CG2R61 0.027 ! HA2 | |
|
|
ATOM CD1 CG2R61 -0.114 ! HD2 HE2
|
|
ATOM HD1 HGR62 0.140
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.066
|
|
ATOM IE1 IGR1 -0.113
|
|
ATOM CE2 CG2R61 -0.089
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 0.160
|
|
ATOM OZ OG311 -0.530
|
|
ATOM HZ HGP1 0.420
|
|
ATOM LP1 LPH 0.050 ! on IE1
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 IE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ OZ
|
|
BOND OZ HZ
|
|
LONEPAIR COLINEAR LP1 IE1 CE1 DIST 2.2000 SCAL 0.0
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5686 110.24 121.91 108.57 1.1056
|
|
IC HA2 HA3 *CA HA 1.1056 108.57 117.65 108.05 1.1050
|
|
IC HA3 CA CB CG 1.1052 110.24 -59.69 111.67 1.5348
|
|
IC CG CA *CB HB1 1.5348 111.67 121.20 109.44 1.1058
|
|
IC HB1 CA *CB HB2 1.1058 109.44 117.42 109.41 1.1060
|
|
IC CA CB CG CD1 1.5686 111.67 -92.33 120.59 1.4259
|
|
IC CD1 CB *CG CD2 1.4259 120.59 178.08 120.99 1.4312
|
|
IC CB CG CD1 CE1 1.5348 120.59 177.68 121.07 1.4283
|
|
IC CE1 CG *CD1 HD1 1.4283 121.07 -179.88 119.37 1.0946
|
|
IC CB CG CD2 CE2 1.5348 120.99 -177.75 121.05 1.4159
|
|
IC CE2 CG *CD2 HD2 1.4159 121.05 -179.91 119.44 1.0957
|
|
IC CG CD1 CE1 IE1 1.4259 121.07 179.87 119.67 2.1550
|
|
IC IE1 CD1 *CE1 CZ 2.1550 119.67 -179.58 119.61 1.4282
|
|
IC CZ CD2 *CE2 HE2 1.4246 120.17 -179.66 121.93 1.0926
|
|
IC CE2 CE1 *CZ OZ 1.4246 119.70 179.83 124.71 1.4210
|
|
IC CE1 CZ OZ HZ 1.4282 124.71 0.01 112.12 0.9862
|
|
|
|
RESI SM208 1.000 ! trimethyl(pentyl)amine
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HM11 HM12
|
|
ATOM HA2 HGA3 0.090 ! HA3 \ /
|
|
ATOM CA CG331 -0.270 ! | HB1 HG1 HD1 HE1 CM1-HM13 HM21
|
|
ATOM HA HGA3 0.090 ! | | | | | / /
|
|
GROUP ! HA-CA--CB--CG--CD--CE--NZ------CM2--HM22
|
|
ATOM CB CG321 -0.180 ! | | | | | \(+) \
|
|
ATOM HB1 HGA2 0.090 ! | HB2 HG2 HD2 HE2 \ HM23
|
|
ATOM HB2 HGA2 0.090 ! HA2 \
|
|
GROUP ! HM31-CM3
|
|
ATOM CG CG321 -0.180 ! / \
|
|
ATOM HG1 HGA2 0.090 ! HM32 HM33
|
|
ATOM HG2 HGA2 0.090
|
|
GROUP
|
|
ATOM CD CG321 -0.180
|
|
ATOM HD1 HGA2 0.090
|
|
ATOM HD2 HGA2 0.090
|
|
GROUP
|
|
ATOM CE CG324 -0.100
|
|
ATOM HE1 HGP5 0.250
|
|
ATOM HE2 HGP5 0.250
|
|
ATOM NZ NG3P0 -0.600
|
|
ATOM CM1 CG334 -0.350
|
|
ATOM HM11 HGP5 0.250
|
|
ATOM HM12 HGP5 0.250
|
|
ATOM HM13 HGP5 0.250
|
|
ATOM CM2 CG334 -0.350
|
|
ATOM HM21 HGP5 0.250
|
|
ATOM HM22 HGP5 0.250
|
|
ATOM HM23 HGP5 0.250
|
|
ATOM CM3 CG334 -0.350
|
|
ATOM HM31 HGP5 0.250
|
|
ATOM HM32 HGP5 0.250
|
|
ATOM HM33 HGP5 0.250
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG CD
|
|
BOND CD HD1 CD HD2 CD CE
|
|
BOND CE HE1 CE HE2 CE NZ
|
|
BOND NZ CM1 NZ CM2 NZ CM3
|
|
BOND CM1 HM11 CM1 HM12 CM1 HM13
|
|
BOND CM2 HM21 CM2 HM22 CM2 HM23
|
|
BOND CM3 HM31 CM3 HM32 CM3 HM33
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5262 110.97 -121.79 107.89 1.0941
|
|
IC HA2 HA3 *CA HA 1.0941 107.89 -116.42 107.82 1.0936
|
|
IC HA3 CA CB CG 1.0923 110.97 180.00 112.24 1.5279
|
|
IC CG CA *CB HB1 1.5279 112.24 121.61 109.69 1.0975
|
|
IC HB1 CA *CB HB2 1.0975 109.69 116.75 109.70 1.0967
|
|
IC CA CB CG CD 1.5262 112.24 180.00 112.16 1.5344
|
|
IC CD CB *CG HG1 1.5344 112.16 -121.72 109.32 1.0975
|
|
IC HG1 CB *CG HG2 1.0975 109.32 -116.55 109.32 1.0975
|
|
IC CB CG CD CE 1.5279 112.16 180.00 109.44 1.5196
|
|
IC CE CG *CD HD1 1.5196 109.44 121.51 108.61 1.0941
|
|
IC HD1 CG *CD HD2 1.0941 108.61 116.94 108.62 1.0947
|
|
IC CG CD CE NZ 1.5344 109.44 180.00 116.16 1.5232
|
|
IC NZ CD *CE HE1 1.5232 116.16 120.14 110.58 1.0943
|
|
IC HE1 CD *CE HE2 1.0943 110.58 119.70 110.59 1.0935
|
|
IC CD CE NZ CM1 1.5196 116.16 60.85 110.87 1.4999
|
|
IC CM1 CE *NZ CM2 1.4999 110.87 -121.76 110.85 1.5001
|
|
IC CM1 CE *NZ CM3 1.4999 110.87 119.15 108.06 1.5018
|
|
IC CE NZ CM1 HM11 1.5232 110.87 55.03 108.69 1.0909
|
|
IC HM11 NZ *CM1 HM12 1.0909 108.69 119.62 108.50 1.0911
|
|
IC HM11 NZ *CM1 HM13 1.0909 108.69 -120.49 109.41 1.0879
|
|
IC CE NZ CM2 HM21 1.5232 110.85 65.49 109.37 1.0879
|
|
IC HM21 NZ *CM2 HM22 1.0879 109.37 -120.51 108.67 1.0906
|
|
IC HM21 NZ *CM2 HM23 1.0879 109.37 119.86 108.48 1.0911
|
|
IC CE NZ CM3 HM31 1.5232 108.06 -60.01 108.74 1.0912
|
|
IC HM31 NZ *CM3 HM32 1.0912 108.74 -119.99 108.93 1.0898
|
|
IC HM31 NZ *CM3 HM33 1.0912 108.74 119.97 108.77 1.0896
|
|
|
|
RESI SM211 0.000 ! 1-chloropropan-1-ol
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA3 OG1--HG1
|
|
ATOM HA2 HGA3 0.090 ! | /
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB-HB
|
|
ATOM HA HGA3 0.090 ! | \
|
|
GROUP ! HA2 CG2--CL2-LP1
|
|
ATOM CB CG311 -0.061 ! / \
|
|
ATOM HB HGA1 0.090 ! HG21 HG22
|
|
ATOM OG1 OG311 -0.649
|
|
ATOM HG1 HGP1 0.419
|
|
ATOM CG2 CG321 0.121
|
|
ATOM HG21 HGA2 0.090
|
|
ATOM HG22 HGA2 0.090
|
|
ATOM CL2 CLGA1 -0.150
|
|
ATOM LP1 LPH 0.050
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB CB OG1 CB CG2
|
|
BOND OG1 HG1
|
|
BOND CG2 HG21 CG2 HG22 CG2 CL2
|
|
LONEPAIR COLINEAR LP1 CL2 CG2 DIST 1.6400 SCAL 0.0
|
|
|
|
IC CB HA3 *CA HA2 1.5245 110.52 119.79 108.35 1.0921
|
|
IC HA2 HA3 *CA HA 1.0921 108.35 117.70 108.13 1.0943
|
|
IC HA3 CA CB CG2 1.0962 110.52 -59.87 110.22 1.5219
|
|
IC CG2 CA *CB OG1 1.5219 110.22 124.99 111.30 1.4234
|
|
IC OG1 CA *CB HB 1.4234 111.30 115.16 109.94 1.0935
|
|
IC CA CB OG1 HG1 1.5245 111.30 -61.03 107.40 0.9747
|
|
IC CA CB CG2 CL2 1.5245 110.22 -176.28 112.29 1.7818
|
|
IC CL2 CB *CG2 HG21 1.7818 112.29 120.18 110.57 1.0914
|
|
IC HG21 CB *CG2 HG22 1.0914 110.57 120.00 110.15 1.0943
|
|
|
|
RESI SM212 -1.000 ! (ethylsulfanyl)phosphonic acid
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA3 HB2 O1P
|
|
ATOM HA2 HGA3 0.090 ! | / ||
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--SG--P--O3P--HO3P
|
|
ATOM HA HGA3 0.090 ! | \ |
|
|
ATOM CB CG321 -0.149 ! HA2 HB2 O2P (-)
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
ATOM SG SG2P1 -0.294
|
|
ATOM P PG2 0.898
|
|
ATOM O1P OG2S1 -0.663
|
|
ATOM O2P OG2S1 -0.663
|
|
ATOM O3P OG311 -0.578
|
|
ATOM HO3P HGP1 0.269
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG P
|
|
BOND P O1P P O2P P O3P
|
|
BOND O3P HO3P
|
|
|
|
IC CB HA3 *CA HA2 1.5248 110.39 -121.84 108.24 1.0955
|
|
IC HA2 HA3 *CA HA 1.0955 108.24 -116.79 108.23 1.0957
|
|
IC HA3 CA CB SG 1.0967 110.39 179.99 110.59 1.8238
|
|
IC SG CA *CB HB1 1.8238 110.59 -119.86 111.05 1.0931
|
|
IC HB1 CA *CB HB2 1.0931 111.05 -119.49 110.40 1.0950
|
|
IC CA CB SG P 1.5248 110.59 -175.50 98.66 2.1554
|
|
IC CB SG P O3P 1.8238 98.66 -68.11 100.88 1.6844
|
|
IC O3P SG *P O1P 1.6844 100.88 110.88 107.76 1.5066
|
|
IC O1P SG *P O2P 1.5066 107.76 137.48 104.81 1.5131
|
|
IC SG P O3P HO3P 2.1554 100.88 -83.28 105.97 0.9756
|
|
|
|
RESI SM213 0.000 ! (2Z)-3-acetamido-3-(methylcarbamoyl)prop-2-enoic acid
|
|
GROUP
|
|
ATOM CL CG331 -0.270 ! HL2
|
|
ATOM HL1 HGA3 0.090 ! |
|
|
ATOM HL2 HGA3 0.090 ! HL1-CL-HL3
|
|
ATOM HL3 HGA3 0.090 ! |
|
|
GROUP ! OL=CLP
|
|
ATOM CLP CG2O1 0.510 ! |
|
|
ATOM OL OG2D1 -0.510 ! H-N
|
|
GROUP ! | OD1
|
|
ATOM N NG2S1 -0.350 ! | //
|
|
ATOM H HGP1 0.193 ! CA==CB--CG
|
|
ATOM CA CG2D1O 0.115 ! | | \
|
|
ATOM CB CG2DC1 -0.078 ! | HB OD2--HO
|
|
ATOM HB HGA4 0.110 ! O=C
|
|
ATOM CG CG2O2 0.701 ! |
|
|
ATOM OD1 OG2D1 -0.464 ! HR-NR
|
|
ATOM OD2 OG311 -0.666 ! |
|
|
ATOM HO HGP1 0.439 ! HR1-CR-HR3
|
|
ATOM C CG2O1 0.510 ! |
|
|
ATOM O OG2D1 -0.510 ! HR2
|
|
GROUP
|
|
ATOM NR NG2S1 -0.470
|
|
ATOM HR HGP1 0.310
|
|
ATOM CR CG331 -0.110
|
|
ATOM HR1 HGA3 0.090
|
|
ATOM HR2 HGA3 0.090
|
|
ATOM HR3 HGA3 0.090
|
|
|
|
BOND CL HL1 CL HL2 CL HL3 CL CLP
|
|
BOND CLP OL CLP N
|
|
BOND N H N CA
|
|
BOND CA CB CA C
|
|
BOND CB HB CB CG
|
|
BOND CG OD1 CG OD2
|
|
BOND OD2 HO
|
|
BOND C O C NR
|
|
BOND NR HR NR CR
|
|
BOND CR HR1 CR HR2 CR HR3
|
|
IMPR CLP CL N OL
|
|
IMPR CA CB C N
|
|
IMPR CG CB OD1 OD2
|
|
IMPR C CA NR O
|
|
|
|
IC HL1 CLP *CL HL2 1.0971 108.84 -117.00 108.47 1.0917
|
|
IC HL1 CLP *CL HL3 1.0971 108.84 120.68 113.42 1.0930
|
|
IC HL1 CL CLP N 1.0971 108.84 -96.56 113.24 1.3788
|
|
IC N CL *CLP OL 1.3788 113.24 178.58 120.27 1.2279
|
|
IC CL CLP N CA 1.5192 113.24 178.18 136.51 1.4015
|
|
IC CA CLP *N H 1.4015 136.51 179.30 114.04 1.0262
|
|
IC CLP N CA C 1.3788 136.51 -1.72 128.19 1.5396
|
|
IC C N *CA CB 1.5396 128.19 -179.66 118.01 1.3629
|
|
IC N CA CB CG 1.4015 118.01 -0.18 124.58 1.4570
|
|
IC CG CA *CB HB 1.4570 124.58 179.84 117.00 1.0810
|
|
IC CA CB CG OD2 1.3629 124.58 -179.77 112.43 1.3500
|
|
IC OD2 CB *CG OD1 1.3500 112.43 179.95 126.68 1.2329
|
|
IC CB CG OD2 HO 1.4570 112.43 180.00 106.17 0.9753
|
|
IC N CA C NR 1.4015 128.19 1.08 118.93 1.3437
|
|
IC NR CA *C O 1.3437 118.93 -179.95 118.15 1.2310
|
|
IC CA C NR CR 1.5396 118.93 179.94 119.74 1.4530
|
|
IC CR C *NR HR 1.4530 119.74 -179.36 119.69 1.0225
|
|
IC C NR CR HR1 1.3437 119.74 59.44 110.87 1.0955
|
|
IC HR1 NR *CR HR2 1.0955 110.87 -119.62 110.96 1.0955
|
|
IC HR1 NR *CR HR3 1.0955 110.87 120.20 108.52 1.0917
|
|
|
|
RESI SM214 -1.000 ! cyclohex-5-ene-1,2,4-trione
|
|
GROUP
|
|
ATOM HCB HGA4 0.107 ! O2 H3
|
|
ATOM C1 CG2DC1 -0.135 ! || |
|
|
ATOM C2 CG2O5 0.269 ! C2--C3
|
|
ATOM O2 OG2D3 -0.533 ! / \\
|
|
ATOM C3 CG2DC1 -0.310 ! HCB--C1 C4--O4(-)
|
|
ATOM H3 HGA4 0.058 ! \\ /
|
|
ATOM C4 CG2D1O 0.330 ! C6--C5
|
|
ATOM O4 OG312 -0.614 ! | ||
|
|
ATOM C5 CG2O5 0.333 ! H6 O5
|
|
ATOM O5 OG2D3 -0.400
|
|
ATOM C6 CG2DC1 -0.158
|
|
ATOM H6 HGA4 0.053
|
|
|
|
BOND HCB C1
|
|
BOND C1 C2 C1 C6
|
|
BOND C2 O2 C2 C3
|
|
BOND C3 H3 C3 C4
|
|
BOND C4 O4 C4 C5
|
|
BOND C5 O5 C5 C6
|
|
BOND C6 H6
|
|
IMPR C2 C1 C3 O2
|
|
IMPR C5 C4 C6 O5
|
|
|
|
|
|
|
|
IC C6 HCB *C1 C2 1.3497 121.85 -176.84 115.41 1.4979
|
|
IC HCB C1 C2 C3 1.0906 115.41 -178.37 117.67 1.4159
|
|
IC C3 C1 *C2 O2 1.4159 117.67 178.42 116.39 1.2707
|
|
IC C1 C2 C3 C4 1.4979 117.67 -8.91 123.36 1.4159
|
|
IC C4 C2 *C3 H3 1.4159 123.36 -168.04 117.71 1.0887
|
|
IC C2 C3 C4 C5 1.4159 123.36 13.34 116.36 1.5432
|
|
IC C5 C3 *C4 O4 1.5432 116.36 176.21 126.29 1.2623
|
|
IC C6 C4 *C5 O5 1.4787 118.23 -179.27 121.78 1.2413
|
|
IC C5 C1 *C6 H6 1.4787 120.06 -173.82 122.88 1.0900
|
|
|
|
RESI SM215 0.000 ! N-methyl-2-(4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl)acetamide
|
|
GROUP
|
|
ATOM C1 CG2R53 -0.028 ! HB21
|
|
ATOM H1 HGR52 0.090 ! /
|
|
ATOM N2 NG2R50 -0.541 ! CB2--HB22
|
|
ATOM N3 NG2R51 -0.031 ! //
|
|
ATOM CA3 CG321 -0.154 ! N2--CA2
|
|
ATOM HA31 HGA2 0.090 ! // |
|
|
ATOM HA32 HGA2 0.090 ! H1--C1 |
|
|
ATOM C2 CG2R53 0.407 ! \ |
|
|
ATOM O2 OG2D1 -0.489 ! N3---C2=O2
|
|
ATOM CA2 CG251O 0.221 ! |
|
|
ATOM CB2 CG2DC3 0.045 ! | HA31
|
|
ATOM HB21 HGA5 0.150 ! | /
|
|
ATOM HB22 HGA5 0.150 ! CA3--HA32
|
|
GROUP ! |
|
|
ATOM C3 CG2O1 0.510 ! C3=O3
|
|
ATOM O3 OG2D1 -0.510 ! |
|
|
GROUP ! HNN2-N2AL
|
|
ATOM N2AL NG2S1 -0.470 ! |
|
|
ATOM HNN2 HGP1 0.310 ! H2A2-C2AL-H2AL
|
|
ATOM C2AL CG331 -0.110 ! |
|
|
ATOM H2AL HGA3 0.090 ! H2A1
|
|
ATOM H2A1 HGA3 0.090
|
|
ATOM H2A2 HGA3 0.090
|
|
|
|
BOND C1 H1 C1 N2 C1 N3
|
|
BOND N2 CA2
|
|
BOND N3 CA3 N3 C2
|
|
BOND CA3 HA31 CA3 HA32 CA3 C3
|
|
BOND C2 O2 C2 CA2
|
|
BOND CA2 CB2
|
|
BOND CB2 HB21 CB2 HB22
|
|
BOND C3 O3 C3 N2AL
|
|
BOND N2AL HNN2 N2AL C2AL
|
|
BOND C2AL H2AL C2AL H2A1 C2AL H2A2
|
|
IMPR C2 CA2 N3 O2
|
|
IMPR C3 CA3 N2AL O3
|
|
|
|
|
|
|
|
IC N2 N3 *C1 H1 1.3003 115.58 179.71 119.89 1.0857
|
|
IC H1 C1 N3 CA3 1.0857 119.89 0.93 128.03 1.4546
|
|
IC CA3 C1 *N3 C2 1.4546 128.03 179.75 107.69 1.3886
|
|
IC C1 N3 CA3 C3 1.3922 128.03 -97.99 111.78 1.5306
|
|
IC C3 N3 *CA3 HA31 1.5306 111.78 -122.11 107.70 1.0959
|
|
IC HA31 N3 *CA3 HA32 1.0959 107.70 -118.73 109.06 1.0914
|
|
IC C1 N3 C2 CA2 1.3922 107.69 -1.06 102.64 1.4927
|
|
IC CA2 N3 *C2 O2 1.4927 102.64 179.37 126.06 1.2335
|
|
IC N2 C2 *CA2 CB2 1.4141 109.92 179.63 124.47 1.3431
|
|
IC C2 CA2 CB2 HB21 1.4927 124.47 -179.68 120.89 1.0839
|
|
IC HB21 CA2 *CB2 HB22 1.0839 120.89 -179.96 119.72 1.0850
|
|
IC N3 CA3 C3 N2AL 1.4546 111.78 -67.89 113.64 1.3571
|
|
IC N2AL CA3 *C3 O3 1.3571 113.64 -179.79 121.17 1.2343
|
|
IC CA3 C3 N2AL C2AL 1.5306 113.64 176.08 121.80 1.4513
|
|
IC C2AL C3 *N2AL HNN2 1.4513 121.80 -171.91 117.97 1.0173
|
|
IC C3 N2AL C2AL H2AL 1.3571 121.80 12.06 107.48 1.0894
|
|
IC H2AL N2AL *C2AL H2A1 1.0894 107.48 119.30 110.22 1.0923
|
|
IC H2AL N2AL *C2AL H2A2 1.0894 107.48 -119.49 111.35 1.0942
|
|
|
|
RESI SM216 0.000 ! (4Z)-1-methyl-4-(phenylmethylidene)-4,5-dihydro-1H-imidazol-5-one
|
|
GROUP
|
|
ATOM C1 CG2R53 0.299 ! HD1 HE1
|
|
ATOM H1 HGR52 0.090 ! | |
|
|
ATOM N2 NG2R50 -0.541 ! HB2 CD1--CE1
|
|
ATOM N3 NG2R51 -0.031 ! / // \\
|
|
ATOM CA3 CG331 -0.271 ! CB2-----CG2 CZ--HZ
|
|
ATOM HA33 HGA3 0.090 ! // \ __ /
|
|
ATOM HA31 HGA3 0.090 ! N2--CA2 CD2--CE2
|
|
ATOM HA32 HGA3 0.090 ! // | | |
|
|
ATOM C2 CG2R53 0.407 ! H1--C1 | HD2 HE2
|
|
ATOM O2 OG2D1 -0.489 ! \ |
|
|
ATOM CA2 CG251O 0.221 ! N3---C2=O2
|
|
ATOM CB2 CG2DC1 -0.105 ! |
|
|
ATOM HB2 HGA4 0.150 ! | HA31
|
|
GROUP ! | /
|
|
ATOM CG2 CG2R61 -0.000 ! CA3--HA32
|
|
ATOM CD1 CG2R61 -0.115 ! |
|
|
ATOM HD1 HGR61 0.115 ! HA33
|
|
ATOM CD2 CG2R61 -0.115
|
|
ATOM HD2 HGR61 0.115
|
|
ATOM CE1 CG2R61 -0.115
|
|
ATOM HE1 HGR61 0.115
|
|
ATOM CE2 CG2R61 -0.115
|
|
ATOM HE2 HGR61 0.115
|
|
ATOM CZ CG2R61 -0.115
|
|
ATOM HZ HGR61 0.115
|
|
|
|
BOND C1 H1 C1 N2 C1 N3
|
|
BOND N2 CA2
|
|
BOND N3 CA3 N3 C2
|
|
BOND CA3 HA33 CA3 HA31 CA3 HA32
|
|
BOND C2 O2 C2 CA2
|
|
BOND CA2 CB2
|
|
BOND CB2 HB2 CB2 CG2
|
|
BOND CG2 CD1 CG2 CD2
|
|
BOND CD1 HD1 CD1 CE1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND CE1 HE1 CE1 CZ
|
|
BOND CE2 HE2 CE2 CZ
|
|
BOND CZ HZ
|
|
IMPR C2 CA2 N3 O2
|
|
|
|
|
|
|
|
IC N3 N2 *C1 H1 1.3795 115.70 180.00 123.86 1.0872
|
|
IC N2 C1 N3 C2 1.3062 115.70 0.00 107.52 1.4029
|
|
IC C2 C1 *N3 CA3 1.4029 107.52 180.00 128.44 1.4493
|
|
IC C1 N3 CA3 HA33 1.3795 128.44 -61.12 110.92 1.0931
|
|
IC HA33 N3 *CA3 HA31 1.0931 110.92 -118.94 106.38 1.0908
|
|
IC HA33 N3 *CA3 HA32 1.0931 110.92 122.16 110.92 1.0927
|
|
IC C1 N3 C2 CA2 1.3795 107.52 0.00 102.42 1.4888
|
|
IC CA2 N3 *C2 O2 1.4888 102.42 180.00 126.09 1.2286
|
|
IC N2 C2 *CA2 CB2 1.4069 110.08 180.00 121.65 1.3581
|
|
IC C2 CA2 CB2 CG2 1.4888 121.65 180.00 129.61 1.4537
|
|
IC CG2 CA2 *CB2 HB2 1.4537 129.61 180.00 113.92 1.0923
|
|
IC CA2 CB2 CG2 CD2 1.3581 129.61 0.00 123.37 1.4097
|
|
IC CD2 CB2 *CG2 CD1 1.4097 123.37 180.00 117.75 1.4089
|
|
IC CB2 CG2 CD1 CE1 1.4537 117.75 180.00 120.83 1.3926
|
|
IC CE1 CG2 *CD1 HD1 1.3926 120.83 180.00 119.21 1.0885
|
|
IC CB2 CG2 CD2 CE2 1.4537 123.37 180.00 119.91 1.3922
|
|
IC CE2 CG2 *CD2 HD2 1.3922 119.91 180.00 119.27 1.0856
|
|
IC CG2 CD1 CE1 CZ 1.4089 120.83 0.00 119.92 1.3970
|
|
IC CZ CD1 *CE1 HE1 1.3970 119.92 180.00 119.92 1.0869
|
|
IC CZ CD2 *CE2 HE2 1.3995 120.78 180.00 119.48 1.0880
|
|
IC CE2 CE1 *CZ HZ 1.3995 119.68 180.00 120.12 1.0865
|
|
|
|
RESI SM217 0.000 ! 1-propyl-2lambda4-triaza-1,2-diene
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HA2 HB1 HG1
|
|
ATOM HA2 HGA3 0.090 ! | | |
|
|
ATOM CA CG331 -0.270 ! HA-CA--CB--CG--ND=NE=NZ(-)
|
|
ATOM HA HGA3 0.090 ! | | | (+)
|
|
GROUP ! HA3 HB2 HG2
|
|
ATOM CB CG321 -0.180
|
|
ATOM HB1 HGA2 0.090
|
|
ATOM HB2 HGA2 0.090
|
|
GROUP
|
|
ATOM CG CG321 0.077
|
|
ATOM HG1 HGA2 0.090
|
|
ATOM HG2 HGA2 0.090
|
|
ATOM ND NG1T1 -0.523
|
|
ATOM NE NG1T1 0.563
|
|
ATOM NZ NG1T1 -0.297
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG HG1 CG HG2 CG ND
|
|
BOND ND NE
|
|
BOND NE NZ
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5267 110.89 -121.68 107.82 1.0943
|
|
IC HA2 HA3 *CA HA 1.0943 107.82 -116.40 107.89 1.0943
|
|
IC HA3 CA CB CG 1.0931 110.89 -179.96 111.69 1.5244
|
|
IC CG CA *CB HB1 1.5244 111.69 120.87 110.56 1.0942
|
|
IC HB1 CA *CB HB2 1.0942 110.56 117.87 109.98 1.0973
|
|
IC CA CB CG ND 1.5267 111.69 176.88 112.76 1.4822
|
|
IC ND CB *CG HG1 1.4822 112.76 -116.78 110.71 1.0918
|
|
IC HG1 CB *CG HG2 1.0918 110.71 -119.59 110.76 1.0984
|
|
IC CB CG ND NE 1.5244 112.76 65.56 115.13 1.2452
|
|
IC CG ND NE NZ 1.4822 115.13 179.01 172.67 1.1645
|
|
|
|
RESI SM218 0.000 ! N-[(1S)-1-(1-methyl-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-2-yl)ethyl]acetamide
|
|
GROUP
|
|
ATOM C1AL CG331 -0.270 ! H1A2
|
|
ATOM H1AL HGA3 0.090 ! |
|
|
ATOM H1A1 HGA3 0.090 ! H1AL-C1AL-H1A1
|
|
ATOM H1A2 HGA3 0.090 ! | HB21
|
|
GROUP ! O11=C11 /
|
|
ATOM C11 CG2O1 0.510 ! | CB2--HB22
|
|
ATOM O11 OG2D1 -0.510 ! HN1-N1 //
|
|
GROUP ! | N2--CA2
|
|
ATOM N1 NG2S1 -0.470 ! | // |
|
|
ATOM HN1 HGP1 0.310 ! HA1-CA1--C1 |
|
|
ATOM CA1 CG311 0.270 ! | \ |
|
|
ATOM HA1 HGA1 0.090 ! CB1 N3---C2=O2
|
|
ATOM CB CG331 -0.270 ! / | \ |
|
|
ATOM HB1 HGA3 0.090 ! HB1 HB2 HB3 |
|
|
ATOM HB2 HGA3 0.090 ! |
|
|
ATOM HB3 HGA3 0.090 ! HA31-CA3-HA32
|
|
ATOM C1 CG2R53 0.233 ! |
|
|
ATOM N2 NG2R50 -0.679 ! HA33
|
|
ATOM N3 NG2R51 -0.031
|
|
ATOM C2 CG2R53 0.407
|
|
ATOM O2 OG2D1 -0.489
|
|
ATOM CA2 CG251O 0.466
|
|
ATOM CB2 CG2DC3 -0.593
|
|
ATOM HB21 HGA5 0.230
|
|
ATOM HB22 HGA5 0.230
|
|
ATOM CA3 CG331 -0.244
|
|
ATOM HA31 HGA3 0.090
|
|
ATOM HA32 HGA3 0.090
|
|
ATOM HA33 HGA3 0.090
|
|
|
|
BOND C1AL H1AL C1AL H1A1 C1AL H1A2 C1AL C11
|
|
BOND C11 O11 C11 N1
|
|
BOND N1 HN1 N1 CA1
|
|
BOND CA1 HA1 CA1 CB CA1 C1
|
|
BOND CB HB1 CB HB2 CB HB3
|
|
BOND C1 N2 C1 N3
|
|
BOND N2 CA2
|
|
BOND N3 C2 N3 CA3
|
|
BOND C2 O2 C2 CA2
|
|
BOND CA2 CB2
|
|
BOND CB2 HB21 CB2 HB22
|
|
BOND CA3 HA31 CA3 HA32 CA3 HA33
|
|
IMPR C11 C1AL N1 O11
|
|
IMPR C2 CA2 N3 O2
|
|
IMPR C1 CA1 N2 N3
|
|
|
|
IC H1AL C11 *C1AL H1A1 1.0905 108.45 -117.72 109.15 1.0934
|
|
IC H1AL C11 *C1AL H1A2 1.0905 108.45 121.56 112.77 1.0929
|
|
IC H1AL C1AL C11 N1 1.0905 108.45 -149.10 115.14 1.3679
|
|
IC N1 C1AL *C11 O11 1.3679 115.14 -176.28 122.10 1.2367
|
|
IC C1AL C11 N1 CA1 1.5130 115.14 177.55 122.27 1.4587
|
|
IC CA1 C11 *N1 HN1 1.4587 122.27 -162.12 119.22 1.0150
|
|
IC C11 N1 CA1 C1 1.3679 122.27 -98.60 108.52 1.5051
|
|
IC C1 N1 *CA1 CB 1.5051 108.52 -122.27 110.69 1.5234
|
|
IC CB N1 *CA1 HA1 1.5234 110.69 -119.62 105.68 1.0927
|
|
IC N1 CA1 CB HB1 1.4587 110.69 -58.13 109.66 1.0924
|
|
IC HB1 CA1 *CB HB2 1.0924 109.66 120.85 110.18 1.0922
|
|
IC HB1 CA1 *CB HB3 1.0924 109.66 -120.14 110.21 1.0940
|
|
IC N1 CA1 C1 N3 1.4587 108.52 96.89 122.60 1.3896
|
|
IC N3 CA1 *C1 N2 1.3896 122.60 -175.05 121.96 1.3077
|
|
IC CA1 C1 N3 C2 1.5051 122.60 -176.21 107.68 1.3985
|
|
IC C2 C1 *N3 CA3 1.3985 107.68 -176.88 128.93 1.4549
|
|
IC C1 N3 C2 CA2 1.3896 107.68 0.87 102.59 1.4961
|
|
IC CA2 N3 *C2 O2 1.4961 102.59 179.92 126.54 1.2265
|
|
IC N2 C2 *CA2 CB2 1.4089 109.80 -179.84 124.28 1.3433
|
|
IC C2 CA2 CB2 HB21 1.4961 124.28 179.76 121.13 1.0836
|
|
IC HB21 CA2 *CB2 HB22 1.0836 121.13 -179.95 119.51 1.0854
|
|
IC C1 N3 CA3 HA31 1.3896 128.93 -167.58 106.25 1.0913
|
|
IC HA31 N3 *CA3 HA32 1.0913 106.25 119.73 110.22 1.0903
|
|
IC HA31 N3 *CA3 HA33 1.0913 106.25 -118.20 110.89 1.0933
|
|
|
|
RESI SM219 0.000 ! 3-ethenyl-1H-indole
|
|
GROUP
|
|
ATOM HA22 HGA5 0.210 ! HE3
|
|
ATOM HA23 HGA5 0.210 ! |
|
|
ATOM CA2 CG2DC3 -0.465 ! HB2 CE3
|
|
ATOM CB2 CG2DC1 -0.105 ! / / \\
|
|
ATOM HB2 HGA4 0.150 ! CB2-----CG-----CD2 CZ3-HZ3
|
|
ATOM CG CG2R51 -0.030 ! // || || |
|
|
ATOM CD1 CG2R51 -0.150 ! HA22--CA2 CD1 CE2 CH2-HH
|
|
ATOM HD1 HGR52 0.220 ! | / \ / \ //
|
|
ATOM CD2 CG2RC0 0.110 ! HA23 HD1 NE1 CZ2
|
|
ATOM NE1 NG2R51 -0.510 ! | |
|
|
ATOM HNE HGP1 0.370 ! HNE HZ2
|
|
ATOM CE2 CG2RC0 0.240
|
|
ATOM CE3 CG2R61 -0.250
|
|
ATOM HE3 HGR61 0.170
|
|
ATOM CZ2 CG2R61 -0.270
|
|
ATOM HZ2 HGR61 0.160
|
|
ATOM CZ3 CG2R61 -0.200
|
|
ATOM HZ3 HGR61 0.140
|
|
ATOM CH2 CG2R61 -0.140
|
|
ATOM HH HGR61 0.140
|
|
|
|
BOND HA22 CA2
|
|
BOND HA23 CA2
|
|
BOND CA2 CB2
|
|
BOND CB2 HB2 CB2 CG
|
|
BOND CG CD1 CG CD2
|
|
BOND CD1 HD1 CD1 NE1
|
|
BOND CD2 CE2 CD2 CE3
|
|
BOND NE1 HNE NE1 CE2
|
|
BOND CE2 CZ2
|
|
BOND CE3 HE3 CE3 CZ3
|
|
BOND CZ2 HZ2 CZ2 CH2
|
|
BOND CZ3 HZ3 CZ3 CH2
|
|
BOND CH2 HH
|
|
|
|
|
|
|
|
IC CB2 HA22 *CA2 HA23 1.3447 121.41 -179.57 117.01 1.0861
|
|
IC HA22 CA2 CB2 CG 1.0852 121.41 177.30 124.79 1.4587
|
|
IC CG CA2 *CB2 HB2 1.4587 124.79 -179.07 118.77 1.0904
|
|
IC CA2 CB2 CG CD2 1.3447 124.79 149.29 126.62 1.4374
|
|
IC CD2 CB2 *CG CD1 1.4374 126.62 179.80 127.13 1.3830
|
|
IC CB2 CG CD1 NE1 1.4587 127.13 179.42 109.67 1.3771
|
|
IC NE1 CG *CD1 HD1 1.3771 109.67 177.95 129.52 1.0830
|
|
IC CG CD1 NE1 CE2 1.3830 109.67 1.09 109.61 1.3782
|
|
IC CE2 CD1 *NE1 HNE 1.3782 109.61 175.09 125.01 1.0111
|
|
IC CE2 CG *CD2 CE3 1.4216 107.48 179.70 133.74 1.4072
|
|
IC CG CD2 CE3 CZ3 1.4374 133.74 179.97 118.82 1.3879
|
|
IC CZ3 CD2 *CE3 HE3 1.3879 118.82 179.44 120.63 1.0879
|
|
IC CD2 NE1 *CE2 CZ2 1.4216 106.98 -179.16 130.38 1.4005
|
|
IC NE1 CE2 CZ2 CH2 1.3782 130.38 179.58 117.13 1.3892
|
|
IC CH2 CE2 *CZ2 HZ2 1.3892 117.13 179.61 121.63 1.0881
|
|
IC CH2 CE3 *CZ3 HZ3 1.4118 121.35 179.97 119.57 1.0878
|
|
IC CZ3 CZ2 *CH2 HH 1.4118 121.28 -179.60 119.33 1.0877
|
|
|
|
RESI SM220 0.000 ! 4-ethenyl-1-methyl-1H-imidazol-5-ol
|
|
GROUP
|
|
ATOM C14 CG2R53 0.299 ! H8 H71
|
|
ATOM H14 HGR52 0.090 ! / /
|
|
ATOM N13 NG2R51 -0.040 ! C8======C7
|
|
ATOM C17 CG331 -0.085 ! / \
|
|
ATOM H171 HGA3 0.090 ! N15--C9 H72
|
|
ATOM H172 HGA3 0.090 ! // ||
|
|
ATOM H173 HGA3 0.090 ! H14--C14 ||
|
|
ATOM C12 CG2R51 0.104 ! \ ||
|
|
ATOM O25 OG311 -0.504 ! N13--C12-O25-HO
|
|
ATOM HO HGP1 0.431 ! |
|
|
ATOM N15 NG2R50 -0.700 ! | H171
|
|
ATOM C9 CG2R51 0.165 ! | /
|
|
ATOM C8 CG2DC1 -0.020 ! C17--H172
|
|
ATOM H8 HGA4 0.150 ! |
|
|
ATOM C7 CG2DC3 -0.580 ! H173
|
|
ATOM H71 HGA5 0.210
|
|
ATOM H72 HGA5 0.210
|
|
|
|
BOND C14 H14 C14 N13 C14 N15
|
|
BOND N13 C17 N13 C12
|
|
BOND C17 H171 C17 H172 C17 H173
|
|
BOND C12 O25 C12 C9
|
|
BOND O25 HO
|
|
BOND N15 C9
|
|
BOND C9 C8
|
|
BOND C8 H8 C8 C7
|
|
BOND C7 H71 C7 H72
|
|
|
|
|
|
|
|
IC N15 N13 *C14 H14 1.3227 112.32 179.57 121.63 1.0829
|
|
IC H14 C14 N13 C12 1.0829 121.63 178.95 106.04 1.3660
|
|
IC C12 C14 *N13 C17 1.3660 106.04 179.89 128.32 1.4522
|
|
IC C14 N13 C17 H171 1.3752 128.32 114.11 110.50 1.0924
|
|
IC H171 N13 *C17 H172 1.0924 110.50 -119.85 108.20 1.0905
|
|
IC H171 N13 *C17 H173 1.0924 110.50 120.60 109.92 1.0919
|
|
IC C14 N13 C12 C9 1.3752 106.04 -0.17 107.15 1.3856
|
|
IC C9 N13 *C12 O25 1.3856 107.15 177.73 119.00 1.3642
|
|
IC N13 C12 O25 HO 1.3660 119.00 -162.80 106.13 0.9768
|
|
IC N15 C12 *C9 C8 1.3852 109.07 176.46 127.45 1.4535
|
|
IC C12 C9 C8 C7 1.3856 127.45 29.14 124.56 1.3478
|
|
IC C7 C9 *C8 H8 1.3478 124.56 -178.79 115.74 1.0889
|
|
IC C9 C8 C7 H71 1.4535 124.56 -176.91 121.32 1.0849
|
|
IC H71 C8 *C7 H72 1.0849 121.32 -176.30 122.05 1.0866
|
|
|
|
RESI SM221 0.000 ! 1-(methylsulfanyl)propan-1-one
|
|
GROUP
|
|
ATOM CB CG331 -0.165 ! HB1 OE2 HG13 HB11
|
|
ATOM HB1 HGA3 0.090 ! | || | |
|
|
ATOM HB2 HGA3 0.090 ! HB3--CB--SG--CD1--CG1--CB1--HB13
|
|
ATOM HB3 HGA3 0.090 ! | | |
|
|
ATOM SG SG311 -0.126 ! HB2 HG12 HB12
|
|
ATOM CD1 CG2O2 0.480
|
|
ATOM OE2 OG2D1 -0.453
|
|
ATOM CG1 CG321 -0.186
|
|
ATOM HG13 HGA2 0.090
|
|
ATOM HG12 HGA2 0.090
|
|
ATOM CB1 CG331 -0.270
|
|
ATOM HB12 HGA3 0.090
|
|
ATOM HB13 HGA3 0.090
|
|
ATOM HB11 HGA3 0.090
|
|
|
|
BOND CB HB1 CB HB2 CB HB3 CB SG
|
|
BOND SG CD1
|
|
BOND CD1 OE2 CD1 CG1
|
|
BOND CG1 HG13 CG1 HG12 CG1 CB1
|
|
BOND CB1 HB12 CB1 HB13 CB1 HB11
|
|
IMPR CD1 CG1 OE2 SG
|
|
|
|
|
|
|
|
IC HB1 SG *CB HB2 1.0899 110.34 -120.90 110.47 1.0893
|
|
IC HB1 SG *CB HB3 1.0899 110.34 119.47 106.97 1.0911
|
|
IC HB1 CB SG CD1 1.0899 110.34 59.92 98.19 1.7857
|
|
IC CB SG CD1 CG1 1.8076 98.19 178.72 114.16 1.5155
|
|
IC CG1 SG *CD1 OE2 1.5155 114.16 -179.45 121.95 1.2230
|
|
IC SG CD1 CG1 CB1 1.7857 114.16 174.72 111.97 1.5222
|
|
IC CB1 CD1 *CG1 HG13 1.5222 111.97 -123.19 108.32 1.0967
|
|
IC HG13 CD1 *CG1 HG12 1.0967 108.32 -114.35 107.70 1.0969
|
|
IC CD1 CG1 CB1 HB12 1.5155 111.97 -60.18 110.80 1.0922
|
|
IC HB12 CG1 *CB1 HB13 1.0922 110.80 119.53 110.77 1.0913
|
|
IC HB12 CG1 *CB1 HB11 1.0922 110.80 -120.18 110.22 1.0935
|
|
|
|
RESI SM224 0.000 ! (2S)-2-acetamido-N-(propan-2-ylidene)propanamide
|
|
GROUP
|
|
ATOM N1AL NG2S1 -0.470 ! HY2
|
|
ATOM HNN1 HGP1 0.310 ! |
|
|
ATOM C1AL CG311 0.070 ! HY1-CAY-HY3
|
|
ATOM H1AL HGA1 0.090 ! |
|
|
GROUP ! OY=CY
|
|
ATOM CB11 CG331 -0.270 ! |
|
|
ATOM H111 HGA3 0.090 ! HNN1-N1AL H111
|
|
ATOM H211 HGA3 0.090 ! | /
|
|
ATOM H311 HGA3 0.090 ! H1AL-C1AL-CB11--H211
|
|
GROUP ! | \
|
|
ATOM C11 CG2O1 0.510 ! O11=C11 H311
|
|
ATOM O11 OG2D1 -0.510 ! |
|
|
GROUP ! |
|
|
ATOM CAY CG331 -0.270 ! N1
|
|
ATOM HY1 HGA3 0.090 ! || H11
|
|
ATOM HY2 HGA3 0.090 ! || /
|
|
ATOM HY3 HGA3 0.090 ! CA1--C1--H12
|
|
GROUP ! | \
|
|
ATOM CY CG2O1 0.510 ! CB1 H13
|
|
ATOM OY OG2D1 -0.510 ! / | \
|
|
GROUP ! HB11 | HB12
|
|
ATOM N1 NG2D1 -0.410 ! |
|
|
ATOM CA1 CG2DC1 0.442 ! HB13
|
|
ATOM CB1 CG331 -0.148
|
|
ATOM HB11 HGA3 0.090
|
|
ATOM HB12 HGA3 0.090
|
|
ATOM HB13 HGA3 0.090
|
|
ATOM C1 CG331 -0.424
|
|
ATOM H11 HGA3 0.090
|
|
ATOM H12 HGA3 0.090
|
|
ATOM H13 HGA3 0.090
|
|
|
|
BOND N1AL HNN1 N1AL C1AL N1AL CY
|
|
BOND C1AL H1AL C1AL CB11 C1AL C11
|
|
BOND CB11 H111 CB11 H211 CB11 H311
|
|
BOND C11 O11 C11 N1
|
|
BOND CAY HY1 CAY HY2 CAY HY3 CAY CY
|
|
BOND CY OY
|
|
BOND N1 CA1
|
|
BOND CA1 CB1 CA1 C1
|
|
BOND CB1 HB11 CB1 HB12 CB1 HB13
|
|
BOND C1 H11 C1 H12 C1 H13
|
|
IMPR C11 C1AL N1 O11
|
|
IMPR CY CAY N1AL OY
|
|
|
|
|
|
|
|
IC CY C1AL *N1AL HNN1 1.3679 119.01 152.45 117.22 1.0139
|
|
IC HNN1 N1AL C1AL C11 1.0139 117.22 92.47 112.59 1.5268
|
|
IC C11 N1AL *C1AL CB11 1.5268 112.59 -122.63 110.22 1.5250
|
|
IC CB11 N1AL *C1AL H1AL 1.5250 110.22 -120.47 108.26 1.0946
|
|
IC N1AL C1AL CB11 H111 1.4512 110.22 -58.45 110.42 1.0932
|
|
IC H111 C1AL *CB11 H211 1.0932 110.42 120.71 110.41 1.0950
|
|
IC H111 C1AL *CB11 H311 1.0932 110.42 -120.09 109.43 1.0914
|
|
IC N1AL C1AL C11 N1 1.4512 112.59 -26.90 114.07 1.4078
|
|
IC N1 C1AL *C11 O11 1.4078 114.07 -171.13 121.30 1.2254
|
|
IC HNN1 N1AL CY OY 1.0139 117.88 -162.73 121.59 1.2351
|
|
IC OY N1AL *CY CAY 1.2351 121.59 179.41 115.47 1.5129
|
|
IC N1AL CY CAY HY1 1.3679 115.47 35.70 111.95 1.0921
|
|
IC HY1 CY *CAY HY2 1.0921 111.95 -120.18 109.20 1.0953
|
|
IC HY1 CY *CAY HY3 1.0921 111.95 121.45 108.62 1.0898
|
|
IC C1AL C11 N1 CA1 1.5268 114.07 129.33 120.19 1.2891
|
|
IC C11 N1 CA1 CB1 1.4078 120.19 -3.91 125.25 1.5063
|
|
IC CB1 N1 *CA1 C1 1.5063 125.25 178.63 117.89 1.5019
|
|
IC N1 CA1 CB1 HB11 1.2891 125.25 -152.32 110.21 1.0932
|
|
IC HB11 CA1 *CB1 HB12 1.0932 110.21 121.44 111.39 1.0897
|
|
IC HB11 CA1 *CB1 HB13 1.0932 110.21 -118.68 109.12 1.0957
|
|
IC N1 CA1 C1 H11 1.2891 117.89 -3.31 110.36 1.0908
|
|
IC H11 CA1 *C1 H12 1.0908 110.36 -120.94 109.96 1.0961
|
|
IC H11 CA1 *C1 H13 1.0908 110.36 121.29 110.33 1.0959
|
|
|
|
RESI SM225 0.000 ! 2-ethylthiophene
|
|
GROUP
|
|
ATOM HA3 HGA3 0.090 ! HE1
|
|
ATOM HA2 HGA3 0.090 ! HA2 |
|
|
ATOM CA CG331 -0.270 ! | HB1 SD1--CE1
|
|
ATOM HA HGA3 0.090 ! | | / ||
|
|
ATOM CB CG321 -0.180 ! HA-CA--CB--CG ||
|
|
ATOM HB1 HGA2 0.090 ! | | \\ ||
|
|
ATOM HB2 HGA2 0.090 ! | HB2 CD2--CE2
|
|
ATOM CG CG2R51 0.114 ! HA3 | |
|
|
ATOM CD2 CG2R51 -0.172 ! HD2 HE2
|
|
ATOM HD2 HGR51 0.162
|
|
ATOM SD1 SG2R50 -0.003
|
|
ATOM CE2 CG2R51 -0.253
|
|
ATOM HE2 HGR51 0.207
|
|
ATOM CE1 CG2R51 -0.250
|
|
ATOM HE1 HGR52 0.195
|
|
|
|
BOND HA3 CA
|
|
BOND HA2 CA
|
|
BOND CA HA CA CB
|
|
BOND CB HB1 CB HB2 CB CG
|
|
BOND CG CD2 CG SD1
|
|
BOND CD2 HD2 CD2 CE2
|
|
BOND SD1 CE1
|
|
BOND CE2 HE2 CE2 CE1
|
|
BOND CE1 HE1
|
|
|
|
|
|
|
|
IC CB HA3 *CA HA2 1.5313 110.37 121.71 108.46 1.0946
|
|
IC HA2 HA3 *CA HA 1.0946 108.46 117.00 107.97 1.0926
|
|
IC HA3 CA CB CG 1.0936 110.37 -57.89 113.09 1.4986
|
|
IC CG CA *CB HB1 1.4986 113.09 -123.53 109.74 1.0968
|
|
IC HB1 CA *CB HB2 1.0968 109.74 -116.51 109.74 1.0970
|
|
IC CA CB CG SD1 1.5313 113.09 -71.19 121.57 1.7325
|
|
IC SD1 CB *CG CD2 1.7325 121.57 177.43 128.13 1.3786
|
|
IC CB CG CD2 CE2 1.4986 128.13 -177.89 113.49 1.4194
|
|
IC CE2 CG *CD2 HD2 1.4194 113.49 -179.66 122.36 1.0871
|
|
IC CG CD2 CE2 CE1 1.3786 113.49 0.20 112.37 1.3760
|
|
IC CE1 CD2 *CE2 HE2 1.3760 112.37 -179.91 124.48 1.0854
|
|
IC SD1 CE2 *CE1 HE1 1.7197 111.42 -179.50 128.31 1.0824
|
|
|
|
RESI SM227 0.000 ! 2-(N-ethylacetamido)-N-methylacetamide
|
|
GROUP
|
|
ATOM CL CG331 -0.186 ! HL2
|
|
ATOM HL1 HGA3 0.090 ! |
|
|
ATOM HL2 HGA3 0.090 ! HL1-CL-HL3
|
|
ATOM HL3 HGA3 0.090 ! |
|
|
ATOM CLP CG2O1 0.416 ! OL=CLP HB2 HG
|
|
ATOM OL OG2D1 -0.531 ! | | /
|
|
ATOM N NG2S0 -0.405 ! N--------CB--CG--HG2
|
|
ATOM CA CG321 0.016 ! | | \
|
|
ATOM HA2 HGA2 0.090 ! HA2-CA-HA3 HB3 HG3
|
|
ATOM HA3 HGA2 0.090 ! |
|
|
ATOM CB CG321 0.054 ! O=C
|
|
ATOM HB2 HGA2 0.090 ! |
|
|
ATOM HB3 HGA2 0.090 ! HR-NR
|
|
ATOM CG CG331 -0.265 ! |
|
|
ATOM HG HGA3 0.090 ! HR1-CR-HR2
|
|
ATOM HG2 HGA3 0.090 ! |
|
|
ATOM HG3 HGA3 0.090 ! HR3
|
|
ATOM C CG2O1 0.499
|
|
ATOM O OG2D1 -0.517
|
|
ATOM NR NG2S1 -0.442
|
|
ATOM HR HGP1 0.299
|
|
ATOM CR CG331 -0.108
|
|
ATOM HR1 HGA3 0.090
|
|
ATOM HR2 HGA3 0.090
|
|
ATOM HR3 HGA3 0.090
|
|
|
|
BOND CL HL1 CL HL2 CL HL3 CL CLP
|
|
BOND CLP OL CLP N
|
|
BOND N CA N CB
|
|
BOND CA HA2 CA HA3 CA C
|
|
BOND CB HB2 CB HB3 CB CG
|
|
BOND CG HG CG HG2 CG HG3
|
|
BOND C O C NR
|
|
BOND NR HR NR CR
|
|
BOND CR HR1 CR HR2 CR HR3
|
|
IMPR CLP CL N OL
|
|
IMPR C CA NR O
|
|
|
|
|
|
|
|
IC HL1 CLP *CL HL2 1.0932 111.87 -121.16 111.58 1.0938
|
|
IC HL1 CLP *CL HL3 1.0932 111.87 119.44 107.01 1.0898
|
|
IC HL1 CL CLP N 1.0932 111.87 63.64 117.75 1.3815
|
|
IC N CL *CLP OL 1.3815 117.75 177.40 121.75 1.2346
|
|
IC CL CLP N CA 1.5158 117.75 -173.48 115.33 1.4619
|
|
IC CA CLP *N CB 1.4619 115.33 155.00 122.84 1.4630
|
|
IC CLP N CA C 1.3815 115.33 -61.44 113.45 1.5266
|
|
IC C N *CA HA2 1.5266 113.45 119.99 111.80 1.0952
|
|
IC HA2 N *CA HA3 1.0952 111.80 119.88 108.01 1.0950
|
|
IC CLP N CB CG 1.3815 122.84 -84.25 113.29 1.5260
|
|
IC CG N *CB HB2 1.5260 113.29 123.36 108.66 1.0921
|
|
IC HB2 N *CB HB3 1.0921 108.66 114.80 107.36 1.0957
|
|
IC N CB CG HG 1.4630 113.29 -179.17 110.49 1.0941
|
|
IC HG CB *CG HG2 1.0941 110.49 119.83 110.87 1.0926
|
|
IC HG CB *CG HG3 1.0941 110.49 -120.10 110.72 1.0931
|
|
IC N CA C NR 1.4619 113.45 -45.02 114.13 1.3692
|
|
IC NR CA *C O 1.3692 114.13 -170.91 121.61 1.2290
|
|
IC CA C NR CR 1.5266 114.13 173.64 119.02 1.4550
|
|
IC CR C *NR HR 1.4550 119.02 -147.92 115.28 1.0134
|
|
IC C NR CR HR1 1.3692 119.02 48.03 108.27 1.0902
|
|
IC HR1 NR *CR HR2 1.0902 108.27 -119.58 112.15 1.0950
|
|
IC HR1 NR *CR HR3 1.0902 108.27 118.93 108.92 1.0913
|
|
|
|
RESI SM233 0.000 ! 2-(4-ethyl-5-hydroxy-2-methyl-1H-imidazol-1-yl)-N-methylacetamide
|
|
GROUP
|
|
ATOM CA1 CG331 -0.229 !
|
|
ATOM HA1 HGA3 0.090 !
|
|
ATOM HA3 HGA3 0.090 ! HB21 HB2 HG1
|
|
ATOM HA2 HGA3 0.090 ! \ / /
|
|
ATOM C1 CG2R53 0.379 ! CB2-----CG2--HG2
|
|
ATOM N2 NG2R50 -0.700 ! / \
|
|
ATOM N3 NG2R51 -0.040 ! HA2 N2--CA2 HG3
|
|
ATOM CA2 CG2R51 0.165 ! | // ||
|
|
ATOM C2 CG2R51 0.104 ! HA1-CA1-----C1 ||
|
|
ATOM O2 OG311 -0.504 ! | \ ||
|
|
ATOM HO HGP1 0.432 ! HA3 N3---C2--O2
|
|
ATOM CB2 CG321 -0.180 ! | \
|
|
ATOM HB21 HGA2 0.090 ! | HA31 HO
|
|
ATOM HB22 HGA2 0.090 ! | /
|
|
ATOM CA3 CG321 -0.057 ! CA3--HA32
|
|
ATOM HA31 HGA2 0.090 ! |
|
|
ATOM HA32 HGA2 0.090 ! C3=O3
|
|
GROUP ! |
|
|
ATOM CG2 CG331 -0.270 ! HNN3-N2AL
|
|
ATOM HG1 HGA3 0.090 ! |
|
|
ATOM HG2 HGA3 0.090 ! H2AL-C2AL-H2A1
|
|
ATOM HG3 HGA3 0.090 ! |
|
|
GROUP ! H2A2
|
|
ATOM C3 CG2O1 0.510
|
|
ATOM O3 OG2D1 -0.510
|
|
GROUP
|
|
ATOM N2AL NG2S1 -0.470
|
|
ATOM HNN2 HGP1 0.310
|
|
ATOM C2AL CG331 -0.110
|
|
ATOM H2AL HGA3 0.090
|
|
ATOM H2A1 HGA3 0.090
|
|
ATOM H2A2 HGA3 0.090
|
|
|
|
BOND CA1 HA1 CA1 HA3 CA1 HA2 CA1 C1
|
|
BOND C1 N2 C1 N3
|
|
BOND N2 CA2
|
|
BOND N3 C2 N3 CA3
|
|
BOND CA2 C2 CA2 CB2
|
|
BOND C2 O2
|
|
BOND O2 HO
|
|
BOND CB2 HB21 CB2 HB22 CB2 CG2
|
|
BOND CA3 HA31 CA3 HA32 CA3 C3
|
|
BOND CG2 HG1 CG2 HG2 CG2 HG3
|
|
BOND C3 O3 C3 N2AL
|
|
BOND N2AL HNN2 N2AL C2AL
|
|
BOND C2AL H2AL C2AL H2A1 C2AL H2A2
|
|
IMPR C3 CA3 N2AL O3
|
|
|
|
|
|
|
|
IC HA1 C1 *CA1 HA3 1.0945 111.44 121.17 112.08 1.0959
|
|
IC HA1 C1 *CA1 HA2 1.0945 111.44 -119.74 107.67 1.0913
|
|
IC HA1 CA1 C1 N3 1.0945 111.44 -52.76 122.63 1.3800
|
|
IC N3 CA1 *C1 N2 1.3800 122.63 -179.57 126.52 1.3272
|
|
IC CA1 C1 N2 CA2 1.4898 126.52 -178.86 106.70 1.3840
|
|
IC CA1 C1 N3 CA3 1.4898 122.63 5.49 127.75 1.4536
|
|
IC CA3 C1 *N3 C2 1.4536 127.75 173.22 106.43 1.3721
|
|
IC CA2 N3 *C2 O2 1.3774 107.44 -177.96 117.44 1.3779
|
|
IC N3 C2 O2 HO 1.3721 117.44 -167.33 107.45 0.9743
|
|
IC C2 N2 *CA2 CB2 1.3774 108.56 -177.91 121.72 1.4935
|
|
IC N2 CA2 CB2 CG2 1.3840 121.72 63.79 112.28 1.5305
|
|
IC CG2 CA2 *CB2 HB21 1.5305 112.28 -121.54 108.97 1.0965
|
|
IC HB21 CA2 *CB2 HB22 1.0965 108.97 -115.72 109.67 1.0999
|
|
IC C1 N3 CA3 C3 1.3800 127.75 84.82 110.44 1.5282
|
|
IC C3 N3 *CA3 HA31 1.5282 110.44 122.36 108.23 1.0948
|
|
IC HA31 N3 *CA3 HA32 1.0948 108.23 118.90 109.25 1.0904
|
|
IC CA2 CB2 CG2 HG1 1.4935 112.28 -57.41 109.54 1.0915
|
|
IC HG1 CB2 *CG2 HG2 1.0915 109.54 -120.33 111.36 1.0939
|
|
IC HG1 CB2 *CG2 HG3 1.0915 109.54 119.00 110.62 1.0939
|
|
IC N3 CA3 C3 N2AL 1.4536 110.44 71.28 113.93 1.3594
|
|
IC N2AL CA3 *C3 O3 1.3594 113.93 -179.13 121.46 1.2348
|
|
IC CA3 C3 N2AL C2AL 1.5282 113.93 -172.66 121.38 1.4519
|
|
IC C2AL C3 *N2AL HNN2 1.4519 121.38 166.39 117.98 1.0150
|
|
IC C3 N2AL C2AL H2AL 1.3594 121.38 95.83 111.71 1.0952
|
|
IC H2AL N2AL *C2AL H2A1 1.0952 111.71 121.38 109.78 1.0912
|
|
IC H2AL N2AL *C2AL H2A2 1.0952 111.71 -119.38 107.60 1.0897
|
|
|
|
RESI SM234 0.000 ! 2-amino-2-[3-(ethylsulfanyl)-2,3-dihydro-1,2-oxazol-5-yl]acetic acid
|
|
GROUP
|
|
ATOM CA CG331 -0.270 ! HX
|
|
ATOM HA HGA3 0.090 ! |
|
|
ATOM HA3 HGA3 0.090 ! HA3 HB1 NX--OF
|
|
ATOM HA2 HGA3 0.090 ! | | / |
|
|
ATOM CB CG321 -0.069 ! HA-CA--CB--SG--CD |
|
|
ATOM HB1 HGA2 0.090 ! | | / \ __ |
|
|
ATOM HB2 HGA2 0.090 ! HA2 HB2 HD CE--CF OJ2
|
|
ATOM SG SG311 -0.194 ! | \ //
|
|
ATOM CD CG3C51 0.259 ! HE CI--CJ
|
|
ATOM HD HGA1 0.090 ! / \ \
|
|
ATOM NX NG3C51 -0.393 ! (+) NI HI OJ1(-)
|
|
ATOM HX HGP1 0.319 ! / | \
|
|
ATOM CE CG2R51 -0.544 ! HI1 HI2 HI3
|
|
ATOM HE HGR51 0.333
|
|
ATOM OF OG3C51 -0.148
|
|
ATOM CF CG2R51 0.213
|
|
ATOM CI CG314 0.278
|
|
ATOM HI HGA1 0.090
|
|
ATOM NI NG3P3 -0.162
|
|
ATOM HI1 HGP2 0.259
|
|
ATOM HI2 HGP2 0.259
|
|
ATOM HI3 HGP2 0.259
|
|
ATOM CJ CG2O3 0.095
|
|
ATOM OJ1 OG2D2 -0.562
|
|
ATOM OJ2 OG2D2 -0.562
|
|
|
|
BOND CA HA CA HA3 CA HA2 CA CB
|
|
BOND CB HB1 CB HB2 CB SG
|
|
BOND SG CD
|
|
BOND CD HD CD NX CD CE
|
|
BOND NX HX NX OF
|
|
BOND CE HE CE CF
|
|
BOND OF CF
|
|
BOND CF CI
|
|
BOND CI HI CI NI CI CJ
|
|
BOND NI HI1 NI HI2 NI HI3
|
|
BOND CJ OJ1 CJ OJ2
|
|
IMPR CJ OJ1 OJ2 CI
|
|
|
|
|
|
|
|
IC HA CB *CA HA3 1.0933 111.08 119.75 110.02 1.0931
|
|
IC HA CB *CA HA2 1.0933 111.08 -120.47 110.88 1.0921
|
|
IC HA CA CB SG 1.0933 111.08 60.54 109.67 1.8209
|
|
IC SG CA *CB HB1 1.8209 109.67 -121.23 109.88 1.0955
|
|
IC HB1 CA *CB HB2 1.0955 109.88 -118.89 110.22 1.0944
|
|
IC CA CB SG CD 1.5243 109.67 176.49 99.66 1.8340
|
|
IC CB SG CD CE 1.8209 99.66 -164.35 109.75 1.4949
|
|
IC CE SG *CD NX 1.4949 109.75 -114.75 116.36 1.4818
|
|
IC NX SG *CD HD 1.4818 116.36 -120.62 107.73 1.0957
|
|
IC SG CD NX OF 1.8340 116.36 90.67 104.93 1.4847
|
|
IC OF CD *NX HX 1.4847 104.93 -106.48 109.13 1.0246
|
|
IC SG CD CE CF 1.8340 109.75 -102.63 107.22 1.3393
|
|
IC CF CD *CE HE 1.3393 107.22 173.89 126.81 1.0798
|
|
IC OF CE *CF CI 1.3827 113.97 -179.57 132.20 1.4864
|
|
IC CE CF CI CJ 1.3393 132.20 29.31 111.99 1.5965
|
|
IC CJ CF *CI NI 1.5965 111.99 114.98 109.14 1.5053
|
|
IC NI CF *CI HI 1.5053 109.14 120.94 111.80 1.0937
|
|
IC CF CI NI HI1 1.4864 109.14 3.26 111.41 1.0265
|
|
IC HI1 CI *NI HI2 1.0265 111.41 123.40 113.35 1.0238
|
|
IC HI1 CI *NI HI3 1.0265 111.41 -119.91 97.92 1.0523
|
|
IC CF CI CJ OJ1 1.4864 111.99 117.82 111.40 1.2715
|
|
IC OJ1 CI *CJ OJ2 1.2715 111.40 -179.71 114.91 1.2361
|
|
|
|
RESI SM237 0.000 ! (4R)-3-acetyl-N-methyl-1,3-thiazolidine-4-carboxamide
|
|
GROUP
|
|
ATOM C1AL CG331 -0.270 ! H12
|
|
ATOM H11 HGA3 0.090 ! |
|
|
ATOM H12 HGA3 0.090 ! H11-C1AL-H13
|
|
ATOM H13 HGA3 0.090 ! |
|
|
GROUP ! O11=C11 HD1 HD2
|
|
ATOM C11 CG2O1 0.510 ! | \ /
|
|
ATOM O11 OG2D1 -0.510 ! N---CD
|
|
GROUP ! | \
|
|
ATOM N NG2S0 -0.150 ! | SG
|
|
ATOM CA CG3C51 -0.036 ! | /
|
|
ATOM HA HGA1 0.090 ! HA-CA--CB
|
|
ATOM CB CG3C52 -0.159 ! | / \
|
|
ATOM HB1 HGA2 0.090 ! | HB1 HB2
|
|
ATOM HB2 HGA2 0.090 ! O=C
|
|
ATOM SG SG311 -0.128 ! |
|
|
ATOM CD CG3C52 0.023 ! HNN2-N2AL
|
|
ATOM HD1 HGA2 0.090 ! |
|
|
ATOM HD2 HGA2 0.090 ! H21-C2AL-H23
|
|
GROUP ! |
|
|
ATOM C CG2O1 0.510 ! H22
|
|
ATOM O OG2D1 -0.510
|
|
GROUP
|
|
ATOM N2AL NG2S1 -0.470
|
|
ATOM HNN2 HGP1 0.310
|
|
ATOM C2AL CG331 -0.110
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
! Bond order
|
|
BOND H22 C2AL ! 1
|
|
BOND H21 C2AL ! 1
|
|
BOND C2AL N2AL ! 1
|
|
BOND C2AL H23 ! 1
|
|
BOND SG CD ! 1
|
|
BOND SG CB ! 1
|
|
BOND N2AL HNN2 ! 1
|
|
BOND N2AL C ! 1
|
|
BOND HD2 CD ! 1
|
|
BOND HB2 CB ! 1
|
|
BOND C O ! 2
|
|
BOND C CA ! 1
|
|
BOND CD N ! 1
|
|
BOND CD HD1 ! 1
|
|
BOND CB CA ! 1
|
|
BOND CB HB1 ! 1
|
|
BOND N CA ! 1
|
|
BOND N C11 ! 1
|
|
BOND CA HA ! 1
|
|
BOND H11 C1AL ! 1
|
|
BOND H12 C1AL ! 1
|
|
BOND C11 C1AL ! 1
|
|
BOND C11 O11 ! 2
|
|
BOND C1AL H13 ! 1
|
|
IMPR C11 C1AL N O11
|
|
IMPR C CA N2AL O
|
|
|
|
|
|
IC H11 C11 *C1AL H12 1.0948 110.90 -119.32 107.62 1.0901
|
|
IC H11 C11 *C1AL H13 1.0948 110.90 120.47 111.80 1.0940
|
|
IC H11 C1AL C11 N 1.0948 110.90 -63.84 116.86 1.3635
|
|
IC N C1AL *C11 O11 1.3635 116.86 178.79 121.59 1.2436
|
|
IC C1AL C11 N CA 1.5115 116.86 -172.06 120.50 1.4734
|
|
IC CA C11 *N CD 1.4734 120.50 167.86 123.19 1.4677
|
|
IC C11 N CA C 1.3635 120.50 -85.73 113.54 1.5430
|
|
IC C N *CA CB 1.5430 113.54 -121.57 105.85 1.5196
|
|
IC C N *CA HA 1.5430 113.54 119.35 107.46 1.0982
|
|
IC N CA CB SG 1.4734 105.85 38.52 104.61 1.8136
|
|
IC SG CA *CB HB2 1.8136 104.61 117.03 110.40 1.0907
|
|
IC SG CA *CB HB1 1.8136 104.61 -119.73 111.22 1.0936
|
|
IC SG N *CD HD2 1.8083 105.68 -117.98 111.14 1.0936
|
|
IC SG N *CD HD1 1.8083 105.68 120.54 110.65 1.0962
|
|
IC N CA C N2AL 1.4734 113.54 51.74 114.54 1.3525
|
|
IC N2AL CA *C O 1.3525 114.54 178.32 121.81 1.2359
|
|
IC CA C N2AL C2AL 1.5430 114.54 175.49 119.94 1.4518
|
|
IC C2AL C *N2AL HNN2 1.4518 119.94 -165.39 117.69 1.0170
|
|
IC C N2AL C2AL H22 1.3525 119.94 49.81 109.45 1.0907
|
|
IC H22 N2AL *C2AL H21 1.0907 109.45 119.50 108.57 1.0914
|
|
IC H22 N2AL *C2AL H23 1.0907 109.45 -119.77 111.72 1.0949
|
|
|
|
RESI SM238 0.000 ! (2S)-1-acetyl-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
|
|
GROUP
|
|
ATOM C1AL CG331 -0.270 ! H12
|
|
ATOM H11 HGA3 0.090 ! |
|
|
ATOM H12 HGA3 0.090 ! H11-C1AL-H13
|
|
ATOM H13 HGA3 0.090 ! |
|
|
GROUP ! O11=C11 HD1 HD2
|
|
ATOM C11 CG2O1 0.510 ! | \ /
|
|
ATOM O11 OG2D1 -0.510 ! N---CD
|
|
GROUP ! | \
|
|
ATOM N NG2S0 -0.229 ! | CG--HG
|
|
ATOM CA CG3C51 0.065 ! | //
|
|
ATOM HA HGA1 0.090 ! HA-CA--CB
|
|
ATOM CB CG2R51 -0.380 ! | \
|
|
ATOM HB HGR51 0.284 ! | HB1
|
|
ATOM CG CG2R51 -0.358 ! O=C
|
|
ATOM HG HGR51 0.273 ! |
|
|
ATOM CD CG3C52 0.075 ! HNN2-N2AL
|
|
ATOM HD1 HGA2 0.090 ! |
|
|
ATOM HD2 HGA2 0.090 ! H21-C2AL-H23
|
|
GROUP ! |
|
|
ATOM C CG2O1 0.510 ! H22
|
|
ATOM O OG2D1 -0.510
|
|
GROUP
|
|
ATOM N2AL NG2S1 -0.470
|
|
ATOM HNN2 HGP1 0.310
|
|
ATOM C2AL CG331 -0.110
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
! Bond order
|
|
BOND H23 C2AL ! 1
|
|
BOND HG CG ! 1
|
|
BOND HD2 CD ! 1
|
|
BOND C2AL H21 ! 1
|
|
BOND C2AL N2AL ! 1
|
|
BOND C2AL H22 ! 1
|
|
BOND CG CB ! 2
|
|
BOND CG CD ! 1
|
|
BOND HB CB ! 1
|
|
BOND N2AL HNN2 ! 1
|
|
BOND N2AL C ! 1
|
|
BOND CB CA ! 1
|
|
BOND CD HD1 ! 1
|
|
BOND CD N ! 1
|
|
BOND C O ! 2
|
|
BOND C CA ! 1
|
|
BOND CA N ! 1
|
|
BOND CA HA ! 1
|
|
BOND N C11 ! 1
|
|
BOND H11 C1AL ! 1
|
|
BOND C11 C1AL ! 1
|
|
BOND C11 O11 ! 2
|
|
BOND H12 C1AL ! 1
|
|
BOND C1AL H13 ! 1
|
|
IMPR C11 C1AL N O11
|
|
IMPR C CA N2AL O
|
|
|
|
|
|
IC H11 C11 *C1AL H12 1.0938 111.68 -120.55 107.78 1.0900
|
|
IC H11 C11 *C1AL H13 1.0938 111.68 120.41 110.73 1.0943
|
|
IC H11 C1AL C11 N 1.0938 111.68 -48.76 116.64 1.3597
|
|
IC N C1AL *C11 O11 1.3597 116.64 -179.75 121.53 1.2445
|
|
IC C1AL C11 N CA 1.5120 116.64 -171.99 120.72 1.4755
|
|
IC CA C11 *N CD 1.4755 120.72 163.91 125.49 1.4684
|
|
IC C11 N CA C 1.3597 120.72 -83.13 112.58 1.5408
|
|
IC C N *CA CB 1.5408 112.58 -118.61 102.03 1.4994
|
|
IC CB N *CA HA 1.4994 102.03 -120.28 108.67 1.1003
|
|
IC N CA CB CG 1.4755 102.03 5.01 111.54 1.3374
|
|
IC CG CA *CB HB 1.3374 111.54 176.84 122.12 1.0833
|
|
IC CD CB *CG HG 1.5006 111.66 178.54 126.03 1.0847
|
|
IC CG N *CD HD2 1.5006 102.12 -119.84 111.68 1.0995
|
|
IC HD2 N *CD HD1 1.0995 111.68 -120.25 111.02 1.0969
|
|
IC N CA C N2AL 1.4755 112.58 72.09 114.33 1.3538
|
|
IC N2AL CA *C O 1.3538 114.33 178.68 121.63 1.2359
|
|
IC CA C N2AL C2AL 1.5408 114.33 -175.96 120.31 1.4505
|
|
IC C2AL C *N2AL HNN2 1.4505 120.31 166.00 117.18 1.0186
|
|
IC C N2AL C2AL H23 1.3538 120.31 72.49 111.90 1.0956
|
|
IC H23 N2AL *C2AL H21 1.0956 111.90 -119.82 109.29 1.0902
|
|
IC H23 N2AL *C2AL H22 1.0956 111.90 120.66 108.67 1.0910
|
|
|
|
RESI SM239 0.000 ! (2R)-1-acetyl-2-hydroxy-N-methylpyrrolidine-2-carboxamide
|
|
GROUP
|
|
ATOM C1AL CG331 -0.270 ! H12
|
|
ATOM H11 HGA3 0.090 ! |
|
|
ATOM H12 HGA3 0.090 ! H11-C1AL-H13
|
|
ATOM H13 HGA3 0.090 ! |
|
|
GROUP ! O11=C11 HD1 HD2
|
|
ATOM C11 CG2O1 0.510 ! | \ /
|
|
ATOM O11 OG2D1 -0.510 ! N---CD HG1
|
|
GROUP ! | \ /
|
|
ATOM N NG2S0 -0.193 ! HO | CG--HG2
|
|
ATOM CA CG3C50 0.358 ! \ | /
|
|
ATOM OA OG311 -0.617 ! OA-CA--CB--HB2
|
|
ATOM HO HGP1 0.379 ! | \
|
|
ATOM CB CG3C52 -0.166 ! | HB1
|
|
ATOM HB1 HGA2 0.090 ! O=C
|
|
ATOM HB2 HGA2 0.090 ! |
|
|
ATOM CG CG3C52 -0.169 ! HNN2-N2AL
|
|
ATOM HG1 HGA2 0.090 ! |
|
|
ATOM HG2 HGA2 0.090 ! H21-C2AL-H23
|
|
ATOM CD CG3C52 -0.036 ! |
|
|
ATOM HD1 HGA2 0.090 ! H22
|
|
ATOM HD2 HGA2 0.090
|
|
ATOM C CG2O1 0.370
|
|
ATOM O OG2D1 -0.466
|
|
GROUP
|
|
ATOM N2AL NG2S1 -0.470
|
|
ATOM HNN2 HGP1 0.310
|
|
ATOM C2AL CG331 -0.110
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
! Bond order
|
|
BOND HG1 CG ! 1
|
|
BOND HD2 CD ! 1
|
|
BOND HB1 CB ! 1
|
|
BOND CG CD ! 1
|
|
BOND CG HG2 ! 1
|
|
BOND CG CB ! 1
|
|
BOND HD1 CD ! 1
|
|
BOND CD N ! 1
|
|
BOND O C ! 2
|
|
BOND CB HB2 ! 1
|
|
BOND CB CA ! 1
|
|
BOND H11 C1AL ! 1
|
|
BOND C CA ! 1
|
|
BOND C N2AL ! 1
|
|
BOND H21 C2AL ! 1
|
|
BOND N CA ! 1
|
|
BOND N C11 ! 1
|
|
BOND CA OA ! 1
|
|
BOND C1AL H12 ! 1
|
|
BOND C1AL C11 ! 1
|
|
BOND C1AL H13 ! 1
|
|
BOND C11 O11 ! 2
|
|
BOND C2AL N2AL ! 1
|
|
BOND C2AL H22 ! 1
|
|
BOND C2AL H23 ! 1
|
|
BOND N2AL HNN2 ! 1
|
|
BOND OA HO ! 1
|
|
IMPR C11 C1AL N O11
|
|
IMPR C CA N2AL O
|
|
|
|
|
|
IC H11 C11 *C1AL H12 1.0943 110.81 -120.24 108.01 1.0893
|
|
IC H11 C11 *C1AL H13 1.0943 110.81 120.18 110.91 1.0941
|
|
IC H11 C1AL C11 N 1.0943 110.81 -54.83 117.35 1.3587
|
|
IC N C1AL *C11 O11 1.3587 117.35 -178.98 122.47 1.2455
|
|
IC C1AL C11 N CA 1.5081 117.35 171.86 118.37 1.4599
|
|
IC CA C11 *N CD 1.4599 118.37 -173.59 128.64 1.4599
|
|
IC C11 N CA C 1.3587 118.37 -62.01 108.56 1.5411
|
|
IC C N *CA CB 1.5411 108.56 -117.03 103.38 1.5345
|
|
IC CB N *CA OA 1.5345 103.38 -118.13 111.69 1.4197
|
|
IC N CA OA HO 1.4599 111.69 -52.34 102.79 0.9847
|
|
IC N CA CB CG 1.4599 103.38 -20.27 104.38 1.5313
|
|
IC CG CA *CB HB1 1.5313 104.38 117.81 109.24 1.0949
|
|
IC HB1 CA *CB HB2 1.0949 109.24 119.45 109.72 1.0928
|
|
IC CD CB *CG HG1 1.5271 102.55 121.60 113.00 1.0932
|
|
IC HG1 CB *CG HG2 1.0932 113.00 121.79 110.20 1.0942
|
|
IC CG N *CD HD2 1.5271 101.33 -118.38 110.69 1.0982
|
|
IC HD2 N *CD HD1 1.0982 110.69 -121.19 111.08 1.0932
|
|
IC N CA C N2AL 1.4599 108.56 145.59 113.89 1.3526
|
|
IC N2AL CA *C O 1.3526 113.89 174.47 120.35 1.2343
|
|
IC CA C N2AL C2AL 1.5411 113.89 -179.99 122.03 1.4493
|
|
IC C2AL C *N2AL HNN2 1.4493 122.03 169.87 116.25 1.0119
|
|
IC C N2AL C2AL H21 1.3526 122.03 -16.12 107.31 1.0903
|
|
IC H21 N2AL *C2AL H22 1.0903 107.31 -119.34 110.22 1.0924
|
|
IC H21 N2AL *C2AL H23 1.0903 107.31 119.16 111.43 1.0942
|
|
|
|
RESI SM240 0.000 ! N-[(methylcarbamothioyl)methyl]acetamide
|
|
GROUP
|
|
ATOM C1AL CG331 -0.270 ! H12
|
|
ATOM H11 HGA3 0.090 ! |
|
|
ATOM H12 HGA3 0.090 ! H11-C1AL-H13
|
|
ATOM H13 HGA3 0.090 ! |
|
|
GROUP ! O11=C11
|
|
ATOM C11 CG2O1 0.510 ! |
|
|
ATOM O11 OG2D1 -0.510 ! HN-N
|
|
GROUP ! |
|
|
ATOM N NG2S1 -0.346 ! |
|
|
ATOM HN HGP1 0.242 ! |
|
|
ATOM CA CG321 -0.014 ! HA1-CA-HA2
|
|
ATOM HA1 HGA2 0.090 ! |
|
|
ATOM HA2 HGA2 0.090 ! |
|
|
ATOM C CG2O1 0.168 ! S=C
|
|
ATOM S SG2D1 -0.230 ! |
|
|
GROUP ! HNN2-N2AL
|
|
ATOM N2AL NG2S1 -0.470 ! |
|
|
ATOM HNN2 HGP1 0.310 ! H21-C2AL-H23
|
|
ATOM C2AL CG331 -0.110 ! |
|
|
ATOM H21 HGA3 0.090 ! H22
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
! Bond order
|
|
BOND S C ! 2
|
|
BOND HN N ! 1
|
|
BOND H11 C1AL ! 1
|
|
BOND HA1 CA ! 1
|
|
BOND H13 C1AL ! 1
|
|
BOND N CA ! 1
|
|
BOND N C11 ! 1
|
|
BOND C CA ! 1
|
|
BOND C N2AL ! 1
|
|
BOND H21 C2AL ! 1
|
|
BOND CA HA2 ! 1
|
|
BOND C1AL C11 ! 1
|
|
BOND C1AL H12 ! 1
|
|
BOND C11 O11 ! 2
|
|
BOND N2AL C2AL ! 1
|
|
BOND N2AL HNN2 ! 1
|
|
BOND C2AL H22 ! 1
|
|
BOND C2AL H23 ! 1
|
|
IMPR C11 C1AL N O11
|
|
IMPR C CA N2AL S
|
|
|
|
|
|
IC H11 C11 *C1AL H13 1.0934 112.88 121.76 108.68 1.0905
|
|
IC H11 C11 *C1AL H12 1.0934 112.88 -120.69 108.89 1.0946
|
|
IC H11 C1AL C11 N 1.0934 112.88 22.40 116.01 1.3604
|
|
IC N C1AL *C11 O11 1.3604 116.01 176.92 121.83 1.2415
|
|
IC C1AL C11 N CA 1.5105 116.01 176.97 121.68 1.4565
|
|
IC CA C11 *N HN 1.4565 121.68 170.44 119.54 1.0117
|
|
IC C11 N CA C 1.3604 121.68 82.30 112.28 1.5215
|
|
IC C N *CA HA1 1.5215 112.28 120.45 108.55 1.0900
|
|
IC HA1 N *CA HA2 1.0900 108.55 118.02 107.54 1.0958
|
|
IC N CA C S 1.4565 112.28 105.89 122.07 1.6544
|
|
IC S CA *C N2AL 1.6544 122.07 -178.80 112.91 1.3431
|
|
IC CA C N2AL C2AL 1.5215 112.91 176.35 122.83 1.4495
|
|
IC C2AL C *N2AL HNN2 1.4495 122.83 -171.43 116.78 1.0213
|
|
IC C N2AL C2AL H21 1.3431 122.83 60.48 110.04 1.0930
|
|
IC H21 N2AL *C2AL H22 1.0930 110.04 -119.17 110.63 1.0934
|
|
IC H21 N2AL *C2AL H23 1.0930 110.04 120.13 108.19 1.0909
|
|
|
|
RESI SM241 0.000 ! (2S,4S)-1-acetyl-4-fluoro-N-methylpyrrolidine-2-carboxamide
|
|
GROUP
|
|
ATOM C1AL CG331 -0.270 ! H12
|
|
ATOM H11 HGA3 0.090 ! |
|
|
ATOM H12 HGA3 0.090 ! H11-C1AL-H13
|
|
ATOM H13 HGA3 0.090 ! |
|
|
GROUP ! O11=C11 HD1 HD2
|
|
ATOM C11 CG2O1 0.510 ! | \ /
|
|
ATOM O11 OG2D1 -0.510 ! N---CDX HG
|
|
GROUP ! | \ /
|
|
ATOM N NG2S0 -0.265 ! | CGX
|
|
ATOM CA CG3C51 -0.047 ! | / \
|
|
ATOM HA HGA1 0.090 ! HA-CA--CBX FGX
|
|
ATOM CBX CG3C52 -0.101 ! | / \
|
|
ATOM HB1 HGA2 0.090 ! | HB1 HB2
|
|
ATOM HB2 HGA2 0.090 ! O=C
|
|
ATOM CGX CG3C51 0.044 ! |
|
|
ATOM HG HGA6 0.099 ! HNN2-N2AL
|
|
ATOM FGX FGA1 -0.207 ! |
|
|
ATOM CDX CG3C52 0.027 ! H21-C2AL-H23
|
|
ATOM HD1 HGA2 0.090 ! |
|
|
ATOM HD2 HGA2 0.090 ! H22
|
|
GROUP
|
|
ATOM C CG2O1 0.510
|
|
ATOM O OG2D1 -0.510
|
|
GROUP
|
|
ATOM N2AL NG2S1 -0.470
|
|
ATOM HNN2 HGP1 0.310
|
|
ATOM C2AL CG331 -0.110
|
|
ATOM H21 HGA3 0.090
|
|
ATOM H22 HGA3 0.090
|
|
ATOM H23 HGA3 0.090
|
|
! Bond order
|
|
BOND O11 C11 ! 2
|
|
BOND HA CA ! 1
|
|
BOND HNN2 N2AL ! 1
|
|
BOND H11 C1AL ! 1
|
|
BOND C11 C1AL ! 1
|
|
BOND C11 N ! 1
|
|
BOND H12 C1AL ! 1
|
|
BOND C1AL H13 ! 1
|
|
BOND HG CGX ! 1
|
|
BOND N2AL C2AL ! 1
|
|
BOND N2AL C ! 1
|
|
BOND CA N ! 1
|
|
BOND CA C ! 1
|
|
BOND CA CBX ! 1
|
|
BOND N CDX ! 1
|
|
BOND H22 C2AL ! 1
|
|
BOND HB1 CBX ! 1
|
|
BOND H23 C2AL ! 1
|
|
BOND C2AL H21 ! 1
|
|
BOND C O ! 2
|
|
BOND CBX CGX ! 1
|
|
BOND CBX HB2 ! 1
|
|
BOND HD2 CDX ! 1
|
|
BOND CGX CDX ! 1
|
|
BOND CGX FGX ! 1
|
|
BOND CDX HD1 ! 1
|
|
IMPR C11 C1AL N O11
|
|
IMPR C CA N2AL O
|
|
|
|
|
|
IC H11 C11 *C1AL H12 1.0896 107.54 -119.04 111.14 1.0952
|
|
IC H11 C11 *C1AL H13 1.0896 107.54 120.15 111.61 1.0927
|
|
IC H11 C1AL C11 N 1.0896 107.54 -172.86 117.24 1.3624
|
|
IC N C1AL *C11 O11 1.3624 117.24 -179.88 121.42 1.2431
|
|
IC C1AL C11 N CA 1.5127 117.24 -174.35 120.38 1.4809
|
|
IC CA C11 *N CDX 1.4809 120.38 166.72 127.72 1.4570
|
|
IC C11 N CA C 1.3624 120.38 -83.62 109.70 1.5395
|
|
IC C N *CA CBX 1.5395 109.70 -119.71 103.99 1.5318
|
|
IC C N *CA HA 1.5395 109.70 119.65 107.90 1.0959
|
|
IC N CA CBX CGX 1.4809 103.99 -13.35 104.91 1.5209
|
|
IC CGX CA *CBX HB1 1.5209 104.91 -123.56 112.51 1.0925
|
|
IC HB1 CA *CBX HB2 1.0925 112.51 -120.67 108.86 1.0937
|
|
IC CDX CBX *CGX FGX 1.5235 103.47 119.39 111.92 1.3945
|
|
IC CDX CBX *CGX HG 1.5235 103.47 -119.41 112.50 1.0952
|
|
IC CGX N *CDX HD2 1.5235 101.36 121.27 111.96 1.0903
|
|
IC HD2 N *CDX HD1 1.0903 111.96 122.88 111.75 1.0984
|
|
IC N CA C N2AL 1.4809 109.70 80.80 113.79 1.3540
|
|
IC N2AL CA *C O 1.3540 113.79 -179.78 122.24 1.2359
|
|
IC CA C N2AL C2AL 1.5395 113.79 -173.15 120.13 1.4520
|
|
IC C2AL C *N2AL HNN2 1.4520 120.13 158.88 116.38 1.0183
|
|
IC C N2AL C2AL H22 1.3540 120.13 -166.21 108.75 1.0904
|
|
IC H22 N2AL *C2AL H23 1.0904 108.75 -120.85 111.99 1.0960
|
|
IC H22 N2AL *C2AL H21 1.0904 108.75 119.41 108.95 1.0908
|
|
|
|
RESI SM242 0.000 ! N-[(2Z)-4-(methylsulfanyl)butan-2-ylidene]acetamide
|
|
GROUP
|
|
ATOM CL CG331 -0.270 ! HL2
|
|
ATOM HL1 HGA3 0.090 ! |
|
|
ATOM HL2 HGA3 0.090 ! HL1-CL-HL3
|
|
ATOM HL3 HGA3 0.090 ! |
|
|
ATOM CLP CG2O1 0.510 ! OL=CLP
|
|
ATOM OL OG2D1 -0.510 ! |
|
|
GROUP ! N1
|
|
ATOM N1 NG2D1 -0.410 ! || H11
|
|
ATOM CA1 CG2DC1 0.442 ! || /
|
|
ATOM CB1 CG321 -0.058 ! CA1---C1--H13
|
|
ATOM HB11 HGA2 0.090 ! | \
|
|
ATOM HB12 HGA2 0.090 ! CB1 H14
|
|
ATOM CG1 CG321 -0.140 ! / | \
|
|
ATOM HG11 HGA2 0.090 ! HB11 | HB12
|
|
ATOM HG12 HGA2 0.090 ! |
|
|
ATOM SD SG311 -0.090 ! HG11-CG1-HG12
|
|
ATOM CE CG331 -0.220 ! |
|
|
ATOM HE11 HGA3 0.090 ! SD
|
|
ATOM HE12 HGA3 0.090 ! |
|
|
ATOM HE13 HGA3 0.090 ! CE
|
|
ATOM C1 CG331 -0.424 ! / | \
|
|
ATOM H11 HGA3 0.090 ! HE11 | HE13
|
|
ATOM H13 HGA3 0.090 ! HE12
|
|
ATOM H14 HGA3 0.090
|
|
|
|
BOND CL HL1 CL HL2 CL HL3 CL CLP
|
|
BOND CLP OL CLP N1
|
|
BOND N1 CA1
|
|
BOND CA1 CB1 CA1 C1
|
|
BOND CB1 HB11 CB1 HB12 CB1 CG1
|
|
BOND CG1 HG11 CG1 HG12 CG1 SD
|
|
BOND SD CE
|
|
BOND CE HE11 CE HE12 CE HE13
|
|
BOND C1 H11 C1 H13 C1 H14
|
|
IMPR CLP CL N1 OL
|
|
IMPR CA1 CB1 C1 N1
|
|
IC HL1 CLP *CL HL2 1.0944 109.07 -117.97 110.93 1.0943
|
|
IC HL1 CLP *CL HL3 1.0944 109.07 119.89 109.35 1.0896
|
|
IC HL1 CL CLP N1 1.0944 109.07 67.57 113.19 1.4112
|
|
IC N1 CL *CLP OL 1.4112 113.19 -172.91 123.60 1.2271
|
|
IC CL CLP N1 CA1 1.5090 113.19 119.54 121.96 1.2876
|
|
IC CLP N1 CA1 CB1 1.4112 121.96 -5.69 124.62 1.5129
|
|
IC CB1 N1 *CA1 C1 1.5129 124.62 -177.47 118.29 1.5018
|
|
IC N1 CA1 CB1 CG1 1.2876 124.62 -86.11 110.33 1.5335
|
|
IC CG1 CA1 *CB1 HB11 1.5335 110.33 -120.84 108.78 1.0949
|
|
IC HB11 CA1 *CB1 HB12 1.0949 108.78 -117.87 110.19 1.0926
|
|
IC CA1 CB1 CG1 SD 1.5129 110.33 -177.94 114.17 1.8141
|
|
IC SD CB1 *CG1 HG11 1.8141 114.17 -117.94 109.58 1.0942
|
|
IC HG11 CB1 *CG1 HG12 1.0942 109.58 -118.34 111.07 1.0961
|
|
IC CB1 CG1 SD CE 1.5335 114.17 71.08 99.68 1.8071
|
|
IC CG1 SD CE HE11 1.8141 99.68 174.84 107.06 1.0916
|
|
IC HE11 SD *CE HE12 1.0916 107.06 -118.17 111.07 1.0929
|
|
IC HE11 SD *CE HE13 1.0916 107.06 118.57 112.31 1.0923
|
|
IC N1 CA1 C1 H11 1.2876 118.29 125.06 110.78 1.0956
|
|
IC H11 CA1 *C1 H13 1.0956 110.78 -121.41 110.19 1.0910
|
|
IC H11 CA1 *C1 H14 1.0956 110.78 118.10 109.76 1.0955
|
|
|
|
!concatonate top_all36_cgenff.bio.training.rtf to this file to generate
|
|
!the topology file for training
|
|
|
|
|
|
END
|