* -------------------------------------------------------------------------- * * CGenFF: Topology for the Charmm General Force Field v. 4.6 * * for Small Molecule Drug Design * * -------------------------------------------------------------------------- * * 36 1 ! -------------------------------------------------------------------------- ! ! References: - K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, ! ! J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov and ! ! A. D. Mackerell Jr., J. Comput. Chem. 2010, 31, 671-690. ! ! - W. Yu, X. He, K. Vanommeslaeghe, A. D. MacKerell Jr., ! ! J. Comput. Chem. 2012, 33, 2451-2468. ! ! -------------------------------------------------------------------------- ! ! IMPORTANT: This version contain new lone-pair definitions on aromatic ! ! halogens. NBFiX terms are introduced between the halogens and the carbonyl ! ! oxygen in amides. ! ! The following topology & parameter files should be read in the input files ! ! before reading top_all36_cgenff.rtf/par_all36_cgenff.prm for correctly ! ! implementing the NBFIX terms. ! ! 1) top_all36_prot.rtf/par_all36_prot.rtf ! ! 2) top_all36_na.rtf/par_all36_na.rtf ! ! 3) top_all36_carb.rtf/par_all36_carb.rtf ! ! ! ! -------------------------------------------------------------------------- ! ! Notes: - CGenFF is an ongoing project that is updated regularly. Please ! ! check http://mackerell.umaryland.edu/~kenno/cgenff/download.html ! ! and/or http://mackerell.umaryland.edu/ for updates! ! ! - As more functional groups will be introduced, small changes in ! ! existing parameters and/or charges may occur. ! ! - Comments in this file may be misleading. ! ! ! ! 2019-4 - Major changes in version 4.3 associated with synchronization of ! ! CGenFF release topology file and training file used for CGenFF ! ! program. See toppar_all.history with the CHARMM toppar release ! ! for more details. Search for "training" to changes required for ! ! CGenFF program training including concatonation of the biologicals ! ! in top_all36_cgenff.bio.training.rtf to the end of this file. ! ! -------------------------------------------------------------------------- ! ! Contributors: abar = Arghya Barman ! ! adm = Alexander D. MacKerell Jr. ! ! alr = Ashley L. Ringer ! ! cacha = Chayan Acharya ! ! ctsai = Cheng-Chieh Tsai ! ! ed = Eva Darian ! ! ejd = Elizabeth J. Denning ! ! erh = Elizabeth R. Hatcher Frush ! ! fylin = Fang-Yu Lin ! ! gmu = Goutam MUkherjee ! ! isg = Ignacio Soteras GutiƩrrez ! ! jal = Justin A. Lemkul ! ! jhs = JiHyun Shim ! ! jing = Jing Huang ! ! kevo = Kenno VanOmmeslaeghe ! ! kundu = Sibsankar Kundu ! ! lf = Lei Fang ! ! lsk = Lakkaraju Sirish Kaushik ! ! mcs = Meagan C. Small ! ! mnoon = Muhammad Noon ! ! my = Mingjun Yang ! ! oashi = Taiji Oashi ! ! og = Olgun Guvench ! ! ozge = Ozge Yoluk ! ! pchat = Payal Chatterjee ! ! peml = Pedro Lopes ! ! pram = E. Prabhu Raman ! ! rima = Madhurima Jana ! ! rting = Ting Ran ! ! sc = Sherry (Hua) Chen ! ! ashal = Shalini Awasthi ! ! sna = Shanthi Nagarajan ! ! sz = Shijun Zhong ! ! viv = Igor Vorobyov ! ! xhe = Xibing He ! ! xxwy = Wenbo Yu ! ! yapol = Iakov Polyak ! ! yin = Daxu Yin ! ! yxu = You Xu ! ! -------------------------------------------------------------------------- ! ! All comments to ADM jr. via the CHARMM web site: www.charmm.org ! ! parameter set discussion forum ! ! -------------------------------------------------------------------------- ! AUTOGENERATE ANGLE DIHE !hydrogens MASS -1 HGA1 1.00800 H ! alphatic proton, CH MASS -1 HGA2 1.00800 H ! alphatic proton, CH2 MASS -1 HGA3 1.00800 H ! alphatic proton, CH3 MASS -1 HGA4 1.00800 H ! alkene proton; RHC= MASS -1 HGA5 1.00800 H ! alkene proton; H2C=CR MASS -1 HGA6 1.00800 H ! aliphatic H on fluorinated C, monofluoro MASS -1 HGA7 1.00800 H ! aliphatic H on fluorinated C, difluoro MASS -1 HGAAM0 1.00800 H ! aliphatic H, NEUTRAL trimethylamine (#) MASS -1 HGAAM1 1.00800 H ! aliphatic H, NEUTRAL dimethylamine (#) MASS -1 HGAAM2 1.00800 H ! aliphatic H, NEUTRAL methylamine (#) !(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY !on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens MASS -1 HGP1 1.00800 H ! polar H MASS -1 HGP2 1.00800 H ! polar H, +ve charge MASS -1 HGP3 1.00800 H ! polar H, thiol MASS -1 HGP4 1.00800 H ! polar H, neutral conjugated -NH2 group (NA bases) MASS -1 HGP5 1.00800 H ! polar H on quarternary ammonium salt (choline) MASS -1 HGPAM1 1.00800 H ! polar H, NEUTRAL dimethylamine (#), terminal alkyne H MASS -1 HGPAM2 1.00800 H ! polar H, NEUTRAL methylamine (#) MASS -1 HGPAM3 1.00800 H ! polar H, NEUTRAL ammonia (#) !(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY !on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens MASS -1 HGR51 1.00800 H ! nonpolar H, neutral 5-mem planar ring C, LJ based on benzene MASS -1 HGR52 1.00800 H ! Aldehyde H, formamide H (RCOH); nonpolar H, neutral 5-mem planar ring C adjacent to heteroatom or + charge MASS -1 HGR53 1.00800 H ! nonpolar H, +ve charge HIS he1(+1) MASS -1 HGR61 1.00800 H ! aromatic H MASS -1 HGR62 1.00800 H ! nonpolar H, neutral 6-mem planar ring C adjacent to heteroatom MASS -1 HGR63 1.00800 H ! nonpolar H, NAD+ nicotineamide all ring CH hydrogens MASS -1 HGR71 1.00800 H ! nonpolar H, neutral 7-mem arom ring, AZUL, azulene, kevo !carbons MASS -1 CG1T1 12.01100 C ! internal alkyne R-C#C MASS -1 CG1T2 12.01100 C ! terminal alkyne H-C#C MASS -1 CG1N1 12.01100 C ! C for cyano group MASS -1 CG2D1 12.01100 C ! alkene; RHC= ; imine C MASS -1 CG2D2 12.01100 C ! alkene; H2C= 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. 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. MASS -1 CG2DC1 12.01100 C ! conjugated alkenes, R2C=CR2 MASS -1 CG2DC2 12.01100 C ! conjugated alkenes, R2C=CR2 MASS -1 CG2DC3 12.01100 C ! conjugated alkenes, H2C= MASS -1 CG2N1 12.01100 C ! conjugated C in guanidine/guanidinium MASS -1 CG2N2 12.01100 C ! conjugated C in amidinium cation MASS -1 CG2O1 12.01100 C ! carbonyl C: amides MASS -1 CG2O2 12.01100 C ! carbonyl C: esters, [neutral] carboxylic acids MASS -1 CG2O3 12.01100 C ! carbonyl C: [negative] carboxylates MASS -1 CG2O4 12.01100 C ! carbonyl C: aldehydes MASS -1 CG2O5 12.01100 C ! carbonyl C: ketones MASS -1 CG2O6 12.01100 C ! carbonyl C: urea, carbonate MASS -1 CG2O7 12.01100 C ! CO2 carbon MASS -1 CG2R51 12.01100 C ! 5-mem ring, his CG, CD2(0), trp MASS -1 CG2R52 12.01100 C ! 5-mem ring, double bound to N, PYRZ, pyrazole 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 MASS -1 CG2R57 12.01100 C ! 5-mem ring, bipyrroles MASS -1 CG25C1 12.01100 C ! same as CG2DC1 but in 5-membered ring with exocyclic double bond MASS -1 CG25C2 12.01100 C ! same as CG2DC2 but in 5-membered ring with exocyclic double bond MASS -1 CG251O 12.01100 C ! same as CG2D1O but in 5-membered ring with exocyclic double bond MASS -1 CG252O 12.01100 C ! same as CG2D2O but in 5-membered ring with exocyclic double bond MASS -1 CG2R61 12.01100 C ! 6-mem aromatic C MASS -1 CG2R62 12.01100 C ! 6-mem aromatic C for protonated pyridine (NIC) and rings containing carbonyls (see CG2R63) (NA) MASS -1 CG2R63 12.01100 C ! 6-mem aromatic amide carbon (NA) (and other 6-mem aromatic carbonyls?) 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 MASS -1 CG2R66 12.01100 C ! 6-mem aromatic carbon bound to F MASS -1 CG2R67 12.01100 C ! 6-mem aromatic carbon of biphenyl MASS -1 CG2RC0 12.01100 C ! 6/5-mem ring bridging C, guanine C4,C5, trp MASS -1 CG2R71 12.01100 C ! 7-mem ring arom C, AZUL, azulene, kevo MASS -1 CG2RC7 12.01100 C ! sp2 ring connection with single bond(!), AZUL, azulene, kevo MASS -1 CG301 12.01100 C ! aliphatic C, no hydrogens, neopentane MASS -1 CG302 12.01100 C ! aliphatic C, no hydrogens, trifluoromethyl MASS -1 CG311 12.01100 C ! aliphatic C with 1 H, CH MASS -1 CG312 12.01100 C ! aliphatic C with 1 H, difluoromethyl MASS -1 CG314 12.01100 C ! aliphatic C with 1 H, adjacent to positive N (PROT NTER) (+) MASS -1 CG321 12.01100 C ! aliphatic C for CH2 MASS -1 CG322 12.01100 C ! aliphatic C for CH2, monofluoromethyl MASS -1 CG323 12.01100 C ! aliphatic C for CH2, thiolate carbon MASS -1 CG324 12.01100 C ! aliphatic C for CH2, adjacent to positive N (piperidine) (+) MASS -1 CG331 12.01100 C ! aliphatic C for methyl group (-CH3) MASS -1 CG334 12.01100 C ! aliphatic C for methyl group (-CH3), adjacent to positive N (PROT NTER) (+) MASS -1 CG3AM0 12.01100 C ! aliphatic C for CH3, NEUTRAL trimethylamine methyl carbon (#) MASS -1 CG3AM1 12.01100 C ! aliphatic C for CH3, NEUTRAL dimethylamine methyl carbon (#) MASS -1 CG3AM2 12.01100 C ! aliphatic C for CH3, NEUTRAL methylamine methyl carbon (#) !(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY !on NEUTRAL METHYLAMINE groups, NOT ETHYL, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens MASS -1 CG3C31 12.01100 C ! cyclopropyl carbon MASS -1 CG3C41 12.01100 C ! cyclobutyl carbon MASS -1 CG3C50 12.01100 C ! 5-mem ring aliphatic quarternary C (cholesterol, bile acids) MASS -1 CG3C51 12.01100 C ! 5-mem ring aliphatic CH (proline CA, furanoses) MASS -1 CG3C52 12.01100 C ! 5-mem ring aliphatic CH2 (proline CB/CG/CD, THF, deoxyribose) MASS -1 CG3C53 12.01100 C ! 5-mem ring aliphatic CH adjacent to positive N (proline.H+ CA) (+) MASS -1 CG3C54 12.01100 C ! 5-mem ring aliphatic CH2 adjacent to positive N (proline.H+ CD) (+) MASS -1 CG3RC1 12.01100 C ! bridgehead in bicyclic systems containing at least one 5-membered or smaller ring !(+) Includes protonated Schiff base (NG3D5, NG2R52 in 2HPP) but NOT amidinium (NG2R52 in IMIM), guanidinium !nitrogens MASS -1 NG1T1 14.00700 N ! N for cyano group !MASS -1 NG1D1 14.00700 N ! terminal N in azides, lsk MASS -1 NG2D1 14.00700 ! N for neutral imine/Schiff's base (C=N-R, acyclic amidine, gunaidine) MASS -1 NG2S0 14.00700 N ! N,N-disubstituted amide, proline N (CO=NRR') MASS -1 NG2S1 14.00700 N ! peptide nitrogen (CO=NHR) MASS -1 NG2S2 14.00700 N ! terminal amide nitrogen (CO=NH2) MASS -1 NG2S3 14.00700 N ! external amine ring nitrogen (planar/aniline), phosphoramidate !MASS -1 NG2S4 14.00700 N ! neutral hydroxamic acid MASS -1 NG2O1 14.00700 N ! NITB, nitrobenzene MASS -1 NG2P1 14.00700 N ! N for protonated imine/Schiff's base (C=N(+)H-R, acyclic amidinium, guanidinium) MASS -1 NG2R43 14.00700 N ! amide in 4-memebered ring (planar), AZDO, lsk MASS -1 NG2R50 14.00700 N ! double bound neutral 5-mem planar ring, purine N7 MASS -1 NG2R51 14.00700 N ! single bound neutral 5-mem planar (all atom types sp2) ring, his, trp pyrrole (fused) MASS -1 NG2R52 14.00700 N ! protonated schiff base, amidinium, guanidinium in 5-membered ring, HIS, 2HPP, kevo MASS -1 NG2R53 14.00700 N ! amide in 5-memebered NON-SP2 ring (slightly pyramidized), 2PDO, kevo MASS -1 NG2R57 14.00700 N ! 5-mem ring, bipyrroles MASS -1 NG2R60 14.00700 N ! double bound neutral 6-mem planar ring, pyr1, pyzn MASS -1 NG2R61 14.00700 N ! single bound neutral 6-mem planar ring imino nitrogen; glycosyl linkage MASS -1 NG2R62 14.00700 N ! double bound 6-mem planar ring with heteroatoms in o or m, pyrd, pyrm MASS -1 NG2R67 14.00700 N ! 6-mem planar ring substituted with 6-mem planar ring (N-phenyl pyridinones etc.) MASS -1 NG2RC0 14.00700 N ! 6/5-mem ring bridging N, indolizine, INDZ, kevo MASS -1 NG301 14.00700 N ! neutral trimethylamine nitrogen MASS -1 NG311 14.00700 N ! neutral dimethylamine nitrogen MASS -1 NG321 14.00700 N ! neutral methylamine nitrogen MASS -1 NG331 14.00700 N ! neutral ammonia nitrogen MASS -1 NG3C51 14.00700 N ! secondary sp3 amine in 5-membered ring MASS -1 NG3N1 14.00700 N ! N in hydrazine, HDZN MASS -1 NG3P0 14.00700 N ! quarternary N+, choline MASS -1 NG3P1 14.00700 N ! tertiary NH+ (PIP) MASS -1 NG3P2 14.00700 N ! secondary NH2+ (proline) MASS -1 NG3P3 14.00700 N ! primary NH3+, phosphatidylethanolamine !oxygens MASS -1 OG2D1 15.99940 O ! carbonyl O: amides, esters, [neutral] carboxylic acids, aldehydes, urea MASS -1 OG2D2 15.99940 O ! carbonyl O: negative groups: carboxylates, carbonate MASS -1 OG2D3 15.99940 O ! carbonyl O: ketones MASS -1 OG2D4 15.99940 O ! 6-mem aromatic carbonyl oxygen (nucleic bases) MASS -1 OG2D5 15.99940 O ! CO2 oxygen MASS -1 OG2N1 15.99940 O ! NITB, nitrobenzene 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??? 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 !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 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 !<<<<<<<<<<<>>>>>>>>>>> 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 !<<<<<<<<<<<>>>>>>>>>>> !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-3Ī»2-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-(Ī»1-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