2701 lines
157 KiB
Promela
2701 lines
157 KiB
Promela
* $Id: par_allxx_sugar.inp,v 1.132 2014/08/19 19:03:21 alex Exp $
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*>>>>>>>>>>>> All-hydrogen parameters used in the <<<<<<<<<<<<<<<<
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*>>>>> development of the CHARMM carbohydrate force field<<<<<<<<
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*>>>>>>>>>>>>>>>>>>>>>>>>> June 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
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*>>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<<
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*>>>>>>>>>> via the CHARMM web site: www.charmm.org <<<<<<<<<<<<<<
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*>>>>>>>>>>>>>>> parameter set discussion forum <<<<<<<<<<<<<<<<<<
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*
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!updated 2019/8. see toppar_all.history
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! please reference the following:
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! pyranose monosaccharides
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!Guvench, O., Greene, S.N., Kamath, G., Brady, J.W., Venable, R.M.,
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!Pastor, R.W., MacKerell, Jr., A.D. "Additive empirical force field for
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!hexopyranose monosaccharides," Journal of Computational Chemistry, 29:
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!2543-2564, 2008. PMID: 18470966
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! linear sugars, sugar alcohols, and inositol
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!Hatcher, E., Guvench, O., and MacKerell, Jr., A.D. "CHARMM Additive
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!All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates
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!and Inositol," Journal of Chemical Theory and Computation, 5:
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!1315-1327, 2009, DOI: 10.1021/ct9000608.
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! hexopyranose glycosidic linkages
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!Guvench, O., Hatcher, E. R., Venable, R. M., Pastor, R. W., MacKerell, Jr.,
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!A. D. "Additive Empirical CHARMM Force Field for glycosyl linked
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!hexopyranoses," Journal of Chemical Theory and Computation, 5,
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!2353-2370, 2009, DOI: 10.1021/ct900242e
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! furanose monosaccharides
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!Hatcher, E. R.; Guvench, O. and MacKerell, Jr., A.D.
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!"CHARMM Additive All-Atom Force Field for Aldopentofuranose
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! Carbohydrates and Fructofuranose." Journal of Physical Chemistry B.
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! 113:12466-76, 2009, PMID: 19694450
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! glycosidic linkages involving furanoses
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!Raman, E. P., Guvench, O., MacKerell, Jr., A.D., "CHARMM Additive All-Atom
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!Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses,"
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!Journal of Physical Chemistry B, 114: 12981-12994, 2010, PMID: 20845956
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! carbohydrate derivatives and glycosidic linkages for glycoproteins
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!Guvench, O.; Mallajosyula, S. S.; Raman, E. P.; Hatcher, E. R.;
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!Vanommeslaeghe, K.; Foster, T. J.; Jamison, F. W. and MacKerell, Jr., A.D.,
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!"CHARMM additive all-atom force field for carbohydrate derivatives and its
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!utility in polysaccharide and carbohydrate-protein modeling,"
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!Journal of Chemical Theory and Computation 2011 7 (10), 3162-3180
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!O-glycan linkages
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!Mallajosyula, S. S. and MacKerell, Jr., A.D., "Influence of Solvent and
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!Intramolecular Hydrogen Bonding on the Conformational Properties of O-Linked
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!Glycopeptides,"
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!The Journal of Physical Chemistry B 2011 115 (38), 11215-11229.
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! Phosphates and sulfates
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! Mallajosyula, S. S.; Guvench, O; Hatcher E. R. and MacKerell, Jr., A.D.,
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! "CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates"
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! Journal of Chemical Theory and Computation 2012 8 (2), 759-776.
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! adm: Alex MacKerell
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! sng: Shannon Greene
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! og: Olgun Guvench
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! erh: Elizabeth Hatcher
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! rmv: Rick Venable
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! viv: Igor Vorobyov
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! pram: E.Prabhu Raman
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! sai: Sairam S. Mallajosyula
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! my: Mingjun Yang
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! xxwy: Wenbo Yu
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! par22: par_all22_prot.inp
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! par27: par_all27_lipid.prm
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! par35: par_all35_ethers.prm
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ATOMS
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! tip3p water
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!MASS -1 HCTIP3 1.00800 ! TIP3P water hydrogen
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!MASS -1 OCTIP3 15.99940 ! TIP3P water oxygen
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! C6H12O6 pyranose monosaccharide atom types
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MASS -1 CC301 12.01100 ! aliphatic C, no H's
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MASS -1 CC311 12.01100 ! generic acyclic CH carbon
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MASS -1 CC312 12.01100 ! CH carbon in linear polyols
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MASS -1 CC3161 12.01100 ! C2, C3, C4 CH bound to OH
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MASS -1 CC3162 12.01100 ! C1 (anomeric) CH bound to OH
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MASS -1 CC3163 12.01100 ! C5 CH bound to exocylic CH2OH
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MASS -1 CC321 12.01100 ! generic acyclic CH2 carbon (hexopyranose C6)
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MASS -1 CC322 12.01100 ! CH2 carbon in linear polyols erh
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MASS -1 CC3263 12.01100 ! C5 in xylose
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MASS -1 CC331 12.01100 ! generic acyclic CH3 carbon (xyl C6, glcna/galna CT)
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MASS -1 CC2O1 12.01100 ! sp2 carbon in amides, aldoses
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MASS -1 CC2O2 12.01100 ! sp2 carbon in carboxylates
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MASS -1 CC2O3 12.01100 ! sp2 carbon in acetone, ketoses
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MASS -1 CC2O4 12.01100 ! c22 CD
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MASS -1 HCA1 1.00800 ! aliphatic proton, CH
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MASS -1 HCA2 1.00800 ! aliphatic proton, CH2
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MASS -1 HCA3 1.00800 ! aliphatic proton, CH3
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MASS -1 HCP1 1.00800 ! polar H
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MASS -1 HCR1 1.00800 ! c22 HR1
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MASS -1 OC311 15.99940 ! hydroxyl oxygen
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MASS -1 OC3C61 15.99940 ! ether in six membered ring
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MASS -1 OC301 15.99940 ! generic linear ether
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MASS -1 OC302 15.99940 ! linear ether in 1-1 glycosidic linkage
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MASS -1 OC2D1 15.99940 ! sp2 oxygen in amides, aldoses
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MASS -1 OC2D2 15.99940 ! sp2 oxygen in carboxylates
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MASS -1 OC2D3 15.99940 ! sp2 oxygen in acetone, ketoses
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MASS -1 OC2D4 15.99940 ! par22 O
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MASS -1 NC2D1 14.00700 ! peptide, NMA, IPAA nitrogen (C=NHR)
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! model compound atom types
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MASS -1 CC321C 12.01100 ! cyclohexane, thp CH2
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MASS -1 HCA3M 1.00800 ! alcohol aliphatic proton, CH3
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MASS -1 HCP1M 1.00800 ! EGLY hydroxyl H
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MASS -1 OC311M 15.99940 ! MEOH, ETOH, PRO2, EGLY hydroxyl O
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MASS -1 CC321D 12.01100 ! cyclohexane, thp CH2 model for 1-1 linkage
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MASS -1 CC311C 12.01100 ! patch C1 in model compound
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MASS -1 CC311D 12.01100 ! patch C1 in model compound
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! THF atom types
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MASS -1 OC3C5M 15.99940 ! thf ring oxygen
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MASS -1 CC322C 12.01100 ! cyclopentane, thf CH2
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MASS -1 HCA2C2 1.00800 ! cyclopentane, thp aliphatic proton, CH2
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MASS -1 CC312C 12.01100 ! tf2m CH1
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MASS -1 HCA1C2 1.00800 ! tf2m aliphatic proton, CH1
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! Furanose atom types; erh 10/24/07
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MASS -1 OC3C51 15.99940 ! furan ring oxygen
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MASS -1 CC3152 12.01100 ! furan ring carbon
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MASS -1 CC3153 12.01100 ! furan ring carbon
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MASS -1 CC3251 12.01100 ! furan ring carbon; C2 deoxy
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MASS -1 CC3151 12.01100 ! furan ring carbon
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MASS -1 CC3051 12.01100 ! furan ring carbon; C2 fructose
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! pyranose derivatives
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MASS -1 CC3062 12.01100 ! C2 on NE5AC
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MASS -1 CC3261 12.01100 ! C3 on NE5AC
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!Added by sai for modelling phosphate
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MASS -1 OC312 15.99940 ! OH in PO3H (phosphate) || OHL in top_all27_lipid.rtf
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MASS -1 OC30P 15.99940 ! ester O in PO3H (phosphate) || OSL in top_all27_lipid.rtf
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MASS -1 OC2DP 15.99940 ! =0 in P03H (phosphate) || O2L in top_all27_lipid.rtf
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MASS -1 PC 30.97400 ! phosphorus || PL in top_all27_lipid.rtf
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MASS -1 SC 32.06000 ! Sulfate sulfur
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!pram, furanosyl linkages
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MASS -1 CC312D 12.01100 ! from CC322C; THF anomeric carbon
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MASS -1 OC303 15.99940 ! from OC301; linear ether in P1->F3 pyranose-furanose glycosidic linkage
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!o-acetyl on ABEQ and ARHM, my
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MASS -1 CC2O5 12.01100 ! carbonyl C on acetyl
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!Sulfamate nitrogen, xxwy
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MASS -1 NC311 14.00700 !N ! Sulfamate nitrogen, xxwy
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BONDS
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!V(bond) = Kb(b - b0)**2
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!Kb: kcal/mole/A**2
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!b0: A
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!
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! atom types Kb b0
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!
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! aldose, ketose, new!!!!! adm, 11/08
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OC2D3 CC2O3 700.00 1.215 ! ketone MP2/6-31g*, CSD geometry
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CC2O3 CC331 330.00 1.500 ! ketone MP2/6-31g*, CSD geometry
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CC2O3 CC312 330.00 1.500 ! ketone
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CC2O3 CC322 330.00 1.500 ! ketone
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OC2D4 CC2O4 700.00 1.215 ! acetaldehyde, adm
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HCR1 CC2O4 330.00 1.110 ! acetaldehyde, adm
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CC2O4 CC331 250.00 1.500 ! acetaldehyde, adm
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CC2O4 CC312 250.00 1.500 ! acetaldehyde, adm
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! monosaccharide CC
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CC311 CC311 222.50 1.500 ! par22 CT1 CT1
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CC312 CC312 222.50 1.485 ! adm 11/08, glycerol
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CC3161 CC3163 222.50 1.500 ! par22 CT1 CT1
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CC3161 CC3263 222.50 1.500 ! CC3161 CC3163 og xtal xylose
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CC312 CC322 222.50 1.485 ! adm 11/08, glycerol
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CC301 CC331 222.50 1.538 ! genff CG301 CG331
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CC311 CC321 222.50 1.538 ! par22 CT2 CT1
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CC311 CC331 222.50 1.538 ! par22 CT3 CT1
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CC331 CC3163 222.50 1.538 ! par22 CT3 CT1 og xtal alfuco
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CC3161 CC3161 222.50 1.480 ! sng qm and crystal analysis
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CC3261 CC3161 222.50 1.480 ! from CC3161 CC3161
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CC3161 CC3162 222.50 1.480 ! sng qm and crystal analysis
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CC3261 CC3062 222.50 1.515 ! og xtal kemyac
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CC321 CC3163 222.50 1.490 ! sng qm and crystal analysis
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CC312 CC3163 222.50 1.490 ! from CC321 CC3163
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CC301 CC2O2 200.00 1.522 ! par22 CT1 CC
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CC311 CC2O2 200.00 1.522 ! par22 CT1 CC
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CC3163 CC2O2 200.00 1.480 ! og xtal
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CC3062 CC2O2 200.00 1.480 ! og xtal
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CC2O1 CC331 250.00 1.520 ! og ipaa and xtal acglua11 agalam10 nacman10
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! model compound CC
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CC321 CC331 222.50 1.528 ! par22 CT3 CT2
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CC321 CC321 222.50 1.530 ! par22 CT2 CT2
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CC321C CC321C 222.50 1.530 ! par22 CT2 CT2
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CC321C CC321D 222.50 1.530 ! par22 CT2 CT2
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CC321C CC311C 222.50 1.538 ! par22 CT2 CT1
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CC321 CC311C 222.50 1.490 ! from CC321 CC3163
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CC321C CC311D 222.50 1.538 ! par22 CT2 CT1
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CC321D CC311C 222.50 1.538 ! par22 CT2 CT1
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CC321 CC2O2 200.00 1.522 ! par22 CT2 CC
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! CO
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! hydroxyls
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CC3161 OC311 410.00 1.410 ! og crystal analysis
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CC3162 OC311 428.00 1.400 ! og crystal analysis
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CC3062 OC311 428.00 1.400 ! from CC3162 OC311
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CC301 OC311 428.00 1.420 ! par22 OH1 CT1
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CC311 OC311 428.00 1.420 ! par22 OH1 CT1
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CC312 OC311 400.00 1.420 ! adm 11/08, glycerol
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CC311 OC311M 428.00 1.420 ! par22 OH1 CT1
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CC321 OC311 428.00 1.420 ! par22 OH1 CT2
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CC321 OC311M 428.00 1.420 ! par22 OH1 CT2
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CC331 OC311M 428.00 1.420 ! par22 OH1 CT3
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CC322 OC311 400.00 1.420 ! adm 11/08, glycerol
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! sp2
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CC2O1 OC2D1 620.00 1.230 ! par22 O C
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CC2O2 OC2D2 525.00 1.260 ! par22 OC CC
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! ethers
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CC301 OC301 360.00 1.415 ! par35 CC32A OC30A
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CC311 OC301 360.00 1.415 ! par35 CC32A OC30A
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CC321 OC301 360.00 1.415 ! par35 CC32A OC30A
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CC331 OC301 360.00 1.415 ! par35 CC33A OC30A
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CC311D OC301 360.00 1.395 ! og disac model compounds 2 and 3
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CC3162 OC301 360.00 1.395 ! og disac model compounds 2 3 og/rmv crystals
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CC3062 OC301 360.00 1.395 ! from CC3162 OC301
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CC311D OC302 360.00 1.415 ! og disac model compounds 4 5 6
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CC3162 OC302 360.00 1.415 ! og disac model comps 4 5 6 og/rmv crystals
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CC311C OC301 360.00 1.435 ! og disac model compounds 7 8 9 and 10
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CC3161 OC301 360.00 1.415 ! og/rmv disac crystals
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! pyran ring ethers
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CC321D OC3C61 360.00 1.415 ! par34 CC326A OC30A
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CC311D OC3C61 360.00 1.415 ! par34 CC326A OC30A
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CC3162 OC3C61 360.00 1.425 ! og crystal analysis
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CC3062 OC3C61 360.00 1.425 ! from CC3162 OC3C61
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CC321C OC3C61 360.00 1.415 ! par34 CC326A OC30A
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CC311C OC3C61 360.00 1.415 ! par34 CC326A OC30A
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CC3163 OC3C61 360.00 1.425 ! sng qm and crystal analysis
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CC3263 OC3C61 360.00 1.425 ! CC3263 OC3C61 og xylose xtal ok
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! CN
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NC2D1 CC311 320.00 1.430 ! par22 NH1 CT1
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NC2D1 CC3161 320.00 1.430 ! par22 NH1 CT1
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NC2D1 CC331 320.00 1.430 ! par22 NH1 CT3
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NC2D1 CC2O1 370.00 1.345 ! par22 NH1 C
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! CH
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CC311 HCA1 309.00 1.111 ! par22 HA CT1
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CC312 HCA1 309.00 1.111 ! par22 HA CT1
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CC3161 HCA1 309.00 1.111 ! par22 HA CT1
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CC3162 HCA1 309.00 1.111 ! par22 HA CT1
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CC3163 HCA1 309.00 1.111 ! par22 HA CT1
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CC311C HCA1 309.00 1.111 ! par22 HA CT1
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CC311D HCA1 309.00 1.111 ! par22 HA CT1
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CC321 HCA2 309.00 1.111 ! par22 HA CT2
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CC322 HCA2 309.00 1.111 ! par22 HA CT2
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CC3263 HCA2 309.00 1.111 ! par22 HA CT2
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CC331 HCA3 322.00 1.111 ! par22 HA CT3
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CC321C HCA2 309.00 1.111 ! par22 HA CT2
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CC321D HCA2 309.00 1.111 ! par22 HA CT2
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CC3261 HCA2 309.00 1.111 ! par22 HA CT2
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! OH
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OC311 HCP1 545.00 0.960 ! par22 OH1 H
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OC311M HCP1 545.00 0.960 ! par22 OH1 H
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OC311M HCP1M 545.00 0.960 ! par22 OH1 H
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! NH
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NC2D1 HCP1 440.00 0.997 ! par22 NH1 H
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! THF parameters for furanoses; viv, added by erh
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CC322C OC3C5M 350.00 1.425 ! par34 CC325B OC305A
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CC322C CC322C 195.00 1.518 ! par34 CC325B CC325B
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CC322C HCA2C2 307.00 1.100 ! par34 CC325B HCA25A
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! THF w/methyl for furanoses; viv,
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! erh added and corrected for atom type, giving better pure solvent results 7/08
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CC312C CC331 222.50 1.528 ! par34 CC325B CC33A
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CC312C OC3C5M 350.00 1.425 ! par34 CC325B OC305A
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CC312C CC322C 195.00 1.518 ! par34 CC325B CC325B
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CC312C HCA1C2 307.00 1.100 ! par34 CC325B HCA25A
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! OMe-THF param for omef patch
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CC312C OC301 360.00 1.395 ! erh xtal analysis on disac
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! monosaccharide furanoses; erh modified 10/25/07!!
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! CO
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OC3C51 CC3152 350.00 1.425 ! par34 CC325B OC305A
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OC3C51 CC3051 350.00 1.425 ! par34 CC325B OC305A
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OC3C51 CC3153 350.00 1.425 ! par34 CC325B OC305A
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OC311 CC3152 428.00 1.395 ! erh crystal analysis on furanose 3/09
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OC311 CC3051 428.00 1.395 ! erh crystal analysis on furanose 3/09
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OC311 CC3151 410.00 1.395 ! erh crystal analysis on furanose 3/09
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! CH
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CC3152 HCA1 309.00 1.111 ! par22 HA CT1
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CC3251 HCA2 307.00 1.100 ! par_carb CC322C HCA2C2
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CC3151 HCA1 309.00 1.111 ! par22 HA CT1
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CC3153 HCA1 309.00 1.111 ! par22 HA CT1
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! CC
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CC3152 CC3251 195.00 1.508 ! erh crystal analysis on furanose 3/09
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CC3051 CC3251 195.00 1.508 ! erh crystal analysis on furanose 3/09
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CC3251 CC3151 195.00 1.508 ! erh crystal analysis on furanose 3/09
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CC3151 CC3153 195.00 1.508 ! erh crystal analysis on furanose 3/09
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CC3151 CC3152 195.00 1.508 ! erh crystal analysis on furanose 3/09
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CC3151 CC3051 195.00 1.508 ! erh crystal analysis on furanose 3/09
|
|
CC3151 CC3151 195.00 1.508 ! erh crystal analysis on furanose 3/09
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CC3153 CC321 222.50 1.490 ! par_carb CC321 CC3163 (sng qm/crystal mod); erh 2/09
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CC3051 CC321 222.50 1.490 ! par_carb CC321 CC3163 (sng qm/crystal mod); erh 2/09
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! OMe-furanose param for fomea/b patch
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CC3152 OC301 360.00 1.395 ! erh xtal analysis on disac
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!*******************end of furanoses************************************
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!Added by sai for modelling phosphate
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CC321D CC311D 222.50 1.538 ! par22 CT2 CT1
|
|
CC311D CC311D 222.50 1.538 ! par22 CT2 CT1
|
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CC3161 OC30P 360.00 1.425 !
|
|
CC311D OC30P 360.00 1.425 !
|
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CC3162 OC30P 360.00 1.425 !
|
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CC321 OC30P 360.00 1.452 !
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OC30P PC 270.0 1.675 !
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OC2DP PC 580.0 1.525 !
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OC312 PC 237.0 1.61 !
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OC312 HCP1 545.0 0.960 !
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SC OC2DP 540.0 1.448 ! methylsulfate
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SC OC30P 250.0 1.610 ! methylsulfate
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!*******************end of phosphates***********************************
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! pyranose/furanose-furanose linkages, pram
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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!model compounds
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CC312D OC301 360.00 1.395 ! OMe-THF CC312C OC301
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CC312D OC3C5M 350.00 1.425 ! OMe-THF CC312C OC3C5M
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CC312D CC322C 195.00 1.518 ! THF w/me CC312C CC322C
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CC312D HCA1 307.00 1.100 ! THF w/me CC312C HCA1C2
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CC312D OC302 360.00 1.425 ! pram, modified (from OMe-THF) to match model comp 1(raman et al.) QM minima geometry and SUCROS04 crystal
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CC312C HCA1 307.00 1.100 ! THF w/me CC312C HCA1C2
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CC312C CC321 222.50 1.500 ! pram, modified 12/26/2010 (from THF w/me) to match model comp 2(raman et al.) QM minima geometry
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CC331 OC303 360.00 1.415 ! Ome-THF CC331 OC301
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CC312C OC303 360.00 1.425 ! pram, modified (from OMe-THF) to match model comp 3(raman et al.) QM minima geometry
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CC311D OC303 360.00 1.395 ! CC311D OC301
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!full sugars
|
|
CC3051 OC302 360.00 1.425 ! CC312D OC301 - model compound 1 (raman et. al.), crystal analysis
|
|
CC3162 OC303 360.00 1.395 ! CC311D OC303 - model compound 3 (raman et. al.)
|
|
OC303 CC3151 360.00 1.425 ! CC312C OC303 - model compound 3 (raman et. al.)
|
|
OC301 CC3051 360.00 1.395 ! CC312C OC301 - Ome-THF
|
|
|
|
!!!!!!disialic acid!!!!!!, Mingjun
|
|
OC301 CC312 400.00 1.420 ! from CC312 OC311
|
|
OC301 CC322 400.00 1.420 ! from CC312 OC311
|
|
!O-acetyl on ARHM and ABEQ
|
|
CC2O5 OC301 150.00 1.3340 ! CG2O2 OG302
|
|
CC2O5 CC331 200.00 1.5220 ! CG2O2 CG331
|
|
CC2O5 OC2D1 750.00 1.2200 ! CG2O2 OG2D1
|
|
|
|
!*******************end of pyranose-fruanose****************************
|
|
|
|
! **********************************************************************************************
|
|
!Sulfamate parameters by Wenbo
|
|
SC NC311 185.00 1.700 ! SUFMA/B, Targeting crystal survey value instead of QM, xxwy
|
|
CC3161 NC311 270.00 1.455 ! SUFMA/B, xxwy
|
|
NC311 HCP1 432.00 1.030 ! SUFMA/B, xxwy
|
|
! **********************************************************************************************
|
|
|
|
! Original TIP3P water parameters
|
|
!HCTIP3 HCTIP3 0.00 1.5139 ! TIPS3P GEOMETRY (FOR SHAKE/W PARAM)
|
|
!OCTIP3 HCTIP3 450.00 0.9572 ! TIPS3P GEOMETRY
|
|
|
|
!****************** ANGLES ************
|
|
ANGLES
|
|
!V(angle) = Ktheta(Theta - Theta0)**2
|
|
!V(Urey-Bradley) = Kub(S - S0)**2
|
|
!Ktheta: kcal/mole/rad**2
|
|
!Theta0: degrees
|
|
!Kub: kcal/mole/A**2 (Urey-Bradley)
|
|
!S0: A
|
|
!
|
|
! atom types Ktheta Theta0 Kub S0
|
|
!
|
|
! polyol, aldose, ketose, new!!!!! adm, 11/08
|
|
CC311 CC311 CC321 53.35 111.00 8.00 2.561 ! par22 CT2 CT1 CT1
|
|
CC322 CC312 CC322 45.00 111.00 ! adm 11/08, glycerol
|
|
CC312 CC312 CC322 45.00 111.00 ! adm 11/08, glycerol
|
|
CC312 CC2O3 OC2D3 75.00 121.50 ! ketone, par22 O CD CT2
|
|
CC331 CC2O3 OC2D3 75.00 121.50 ! ketone, par22 aldehydes.str
|
|
CC322 CC2O3 OC2D3 75.00 121.50 ! ketone, par22 O CD CT2
|
|
CC331 CC2O3 CC331 35.00 116.00 ! ketone, C-C-C
|
|
CC312 CC2O3 CC322 35.00 116.00 ! ketone
|
|
CC322 CC2O3 CC322 35.00 116.00 ! ketone
|
|
CC312 CC312 CC2O3 60.00 113.80 ! ketone, par22 str CT3 CT2 CD
|
|
CC2O3 CC331 HCA3 50.00 109.50 ! ketone
|
|
CC2O3 CC322 HCA2 50.00 109.50 ! ketone, par22 HB CT2 CD
|
|
HCA1 CC312 CC2O3 50.00 109.50 ! ketone, par22 HB CT1 CD
|
|
OC311 CC312 CC2O3 55.00 108.89 ! ketone, og 1/06 EtOH NIST IR fit
|
|
CC2O3 CC322 OC311 55.00 108.89 ! ketone, og 1/06 EtOH NIST IR fit
|
|
|
|
OC2D4 CC2O4 HCR1 65.00 118.00 ! acetaldehyde, adm
|
|
HCR1 CC2O4 CC331 65.00 116.00 ! acetaldehyde, adm
|
|
HCR1 CC2O4 CC312 65.00 116.00 ! acetaldehyde, adm
|
|
|
|
CC312 CC2O4 OC2D4 45.00 126.00 ! acetaldehyde, adm
|
|
CC331 CC2O4 OC2D4 45.00 126.00 ! acetaldehyde, adm
|
|
|
|
CC312 CC312 CC2O4 60.00 113.80 ! aldehyde, par22 CT3 CT2 CD
|
|
OC311 CC312 CC2O4 55.00 108.89 ! aldehyde, og 1/06 EtOH NIST IR fit
|
|
CC2O4 CC312 HCA1 33.00 109.50 30.00 2.16300 ! acetaldehyde, adm
|
|
CC2O4 CC331 HCA3 33.00 109.50 30.00 2.16300 ! acetaldehyde, adm
|
|
|
|
! monosacharide CCC
|
|
CC3161 CC3161 CC3161 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1
|
|
CC3261 CC3161 CC3161 53.35 111.00 8.00 2.561 ! par22 CT2 CT1 CT1
|
|
CC3161 CC3161 CC3163 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1
|
|
CC3161 CC3161 CC3263 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1; erh transferred by analogy
|
|
CC312 CC312 CC312 45.00 111.00 ! adm 11/08, glycerol
|
|
CC3162 CC3161 CC3161 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1
|
|
CC3163 CC312 CC312 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1
|
|
CC3062 CC3261 CC3161 58.35 113.50 11.16 2.561 ! par22 CT1 CT2 CT1
|
|
CC3161 CC3163 CC321 58.35 113.50 11.16 2.561 ! sng
|
|
CC3161 CC3163 CC312 58.35 113.50 11.16 2.561 ! from CC3161 CC3163 CC321
|
|
CC3161 CC3163 CC331 58.35 113.50 11.16 2.561 ! CC3161 CC3163 CC321 og xylose xtal ok
|
|
CC2O2 CC311 CC331 52.00 108.00 ! par22 CT3 CT1 CC
|
|
CC2O2 CC3163 CC3161 52.00 108.00 ! par22 CT1 CT1 CC
|
|
CC2O2 CC301 CC331 52.00 112.00 ! og amol mp2/6-31g*
|
|
CC2O2 CC3062 CC3261 52.00 112.00 ! from CC2O2 CC301 CC331 for ne5ac
|
|
! other
|
|
CC321 CC321 CC321 58.35 113.60 11.16 2.561 ! par22 CT2 CT2 CT2
|
|
CC331 CC321 CC321 58.00 115.00 8.00 2.561 ! par22 CT3 CT2 CT2
|
|
CC331 CC311 CC331 53.35 114.00 8.00 2.561 ! par22 CT3 CT1 CT3
|
|
CC321C CC321C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
CC321C CC311C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
CC321D CC321C CC311C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
CC321D CC311C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
CC321D CC321C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
CC311D CC321C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
CC311C CC321C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
CC321C CC321D CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
CC321 CC311C CC321C 58.35 113.50 11.16 2.561 ! from CC3161 CC3163 CC321
|
|
CC2O2 CC321 CC331 52.00 108.00 ! par22 CT2 CT2 CC
|
|
|
|
! monosacharide CCH
|
|
CC312 CC312 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1
|
|
CC312 CC3163 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1
|
|
CC3161 CC3161 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1
|
|
CC3161 CC3162 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1
|
|
CC3261 CC3161 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
CC3162 CC3161 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1
|
|
CC3163 CC3161 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1
|
|
CC3161 CC3163 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1
|
|
CC3163 CC312 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1
|
|
CC322 CC312 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
CC321 CC3163 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
CC331 CC311 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT3
|
|
CC331 CC3163 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT3
|
|
CC3263 CC3161 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
CC321 CC311 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
CC312 CC322 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1
|
|
CC3163 CC321 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1
|
|
CC3062 CC3261 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1
|
|
CC3161 CC3261 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1
|
|
CC311 CC321 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1
|
|
CC3161 CC3263 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1
|
|
CC3163 CC331 HCA3 33.43 110.10 22.53 2.179 ! par22 HA CT3 CT1
|
|
CC311 CC331 HCA3 33.43 110.10 22.53 2.179 ! par22 HA CT3 CT1
|
|
CC301 CC331 HCA3 33.43 110.10 22.53 2.179 ! par22 HA CT3 CT1
|
|
CC2O2 CC3163 HCA1 50.00 109.50 ! par 22 HB CT1 CC
|
|
CC2O2 CC311 HCA1 50.00 109.50 ! par 22 HB CT1 CC
|
|
CC2O1 CC331 HCA3 33.00 109.50 30.00 2.163 ! par22 HA CT3 C
|
|
! model compound CCH
|
|
HCA1 CC311C CC321 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
HCA1 CC311D CC321C 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
HCA1 CC311C CC321C 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
HCA1 CC311C CC321D 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
HCA2 CC321 CC311C 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1
|
|
HCA2 CC321 CC321 26.50 110.10 22.53 2.179 ! par22 HA CT2 CT2
|
|
HCA2 CC321 CC331 34.60 110.10 22.53 2.179 ! par22 HA CT2 CT3
|
|
HCA3 CC331 CC321 34.60 110.10 22.53 2.179 ! par22 HA CT3 CT2
|
|
HCA2 CC321C CC321C 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05
|
|
HCA2 CC321D CC321C 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05
|
|
HCA2 CC321C CC321D 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05
|
|
HCA2 CC321C CC311D 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05
|
|
HCA2 CC321C CC311C 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05
|
|
HCA2 CC321D CC311C 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05
|
|
CC2O2 CC321 HCA2 33.00 109.50 30.00 2.163 ! par22 HA CT2 CC
|
|
|
|
! CCN
|
|
CC3161 CC3161 NC2D1 70.00 113.50 ! par22 NH1 CT1 CT1
|
|
CC3162 CC3161 NC2D1 70.00 113.50 ! par22 NH1 CT1 CT1
|
|
CC3163 CC3161 NC2D1 70.00 113.50 ! par22 NH1 CT1 CT1
|
|
CC331 CC311 NC2D1 70.00 113.50 ! par22 NH1 CT1 CT3
|
|
NC2D1 CC2O1 CC331 80.00 116.50 ! par22 NH1 C CT3
|
|
! CNC
|
|
CC3161 NC2D1 CC2O1 50.00 120.00 ! par22 CT1 NH1 C
|
|
CC2O1 NC2D1 CC311 50.00 120.00 ! par22 CT1 NH1 C
|
|
CC2O1 NC2D1 CC331 50.00 120.00 ! par22 CT3 NH1 C
|
|
! NCO
|
|
NC2D1 CC2O1 OC2D1 80.00 122.50 ! par22 O C NH1
|
|
! NCH
|
|
NC2D1 CC3161 HCA1 48.00 108.00 ! par22 NH1 CT1 HB
|
|
NC2D1 CC311 HCA1 48.00 108.00 ! par22 NH1 CT1 HB
|
|
NC2D1 CC331 HCA3 51.50 109.50 ! par22 NH1 CT3 HA
|
|
! HNC
|
|
HCP1 NC2D1 CC2O1 34.00 123.00 ! par22 H NH1 C
|
|
CC3161 NC2D1 HCP1 35.00 117.00 ! par22 H NH1 CT1
|
|
HCP1 NC2D1 CC311 35.00 117.00 ! par22 H NH1 CT1
|
|
HCP1 NC2D1 CC331 35.00 117.00 ! par22 H NH1 CT3
|
|
! HCH
|
|
HCA2 CC321 HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA
|
|
HCA2 CC322 HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA
|
|
HCA2 CC321C HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA
|
|
HCA2 CC321D HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA
|
|
HCA2 CC3261 HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA
|
|
HCA2 CC3263 HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA
|
|
HCA3 CC331 HCA3 35.50 108.40 5.40 1.802 ! par22 HA CT3 HA
|
|
|
|
! monosaccharide CCO
|
|
CC3161 CC3163 OC3C61 45.00 110.00 ! sng mod (qm and crystal data)
|
|
CC3161 CC3263 OC3C61 45.00 110.00 ! CC3161 CC3163 OC3C61 + og xtal xylose
|
|
CC3161 CC3162 OC3C61 45.00 106.00 ! og crystal analysis
|
|
OC3C61 CC3062 CC3261 45.00 111.50 ! og xtal kemyac
|
|
CC321 CC3163 OC3C61 45.00 109.00 ! sng mod (qm and crystal data) II
|
|
CC312 CC3163 OC3C61 45.00 109.00 ! from C321 CC3163 OC3C61
|
|
CC331 CC3163 OC3C61 45.00 111.50 ! par34 OC30A CC32A CC33A
|
|
CC2O2 CC311 OC301 45.00 103.00 ! og amop mp2/631gd
|
|
CC2O2 CC3163 OC3C61 45.00 103.00 ! og amop mp2/631gd + xtals
|
|
CC2O2 CC301 OC301 45.00 103.00 ! from CC2O2 CC311 OC301; og amol ok
|
|
CC2O2 CC3062 OC301 45.00 103.00 ! from CC2O2 CC301 OC301
|
|
CC2O2 CC3062 OC3C61 45.00 103.00 ! from CC2O2 CC301 OC301
|
|
CC3161 CC3162 OC311 75.70 107.00 ! sng mod (qm and crystal data) III
|
|
CC312 CC312 OC311 75.70 108.00 ! adm 11/08, glycerol
|
|
CC3161 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
CC3261 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
CC3162 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
CC3163 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
CC3163 CC312 OC311 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
CC3263 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
CC312 CC322 OC311 50.00 106.00 ! adm 11/08, glycerol
|
|
CC3163 CC321 OC311 75.70 110.10 ! par22 OH1 CT2 CT1
|
|
CC311 CC321 OC311 75.70 110.10 ! par22 OH1 CT2 CT1
|
|
CC321 CC311 OC311 75.70 110.10 ! par22 OH1 CT1 CT1/CT3
|
|
CC322 CC312 OC311 75.70 108.00 ! adm 11/08, glycerol
|
|
CC331 CC301 OC311 75.70 113.00 ! og amol mp2/631g*
|
|
CC3261 CC3062 OC311 75.70 113.00 ! from CC331 CC301 OC311 for ne5ac
|
|
CC2O2 CC301 OC311 75.70 110.10 ! par22 OH1 CT1 CT3; og amol ok
|
|
CC2O2 CC3062 OC311 75.70 110.10 ! from CC2O2 CC301 OC311 for ne5ac
|
|
CC3163 CC2O2 OC2D2 40.00 114.00 50.00 2.388 ! og amop amol and xtals
|
|
CC3062 CC2O2 OC2D2 40.00 114.00 50.00 2.388 ! og amop amol and xtals
|
|
CC311 CC2O2 OC2D2 40.00 114.00 50.00 2.388 ! og amop amol and xtals
|
|
CC301 CC2O2 OC2D2 40.00 114.00 50.00 2.388 ! og amop amol and xtals
|
|
CC321 CC2O2 OC2D2 40.00 114.00 50.00 2.388 ! og amop amol and xtals
|
|
OC2D1 CC2O1 CC331 80.00 121.00 ! par22 O C CT3
|
|
OC301 CC311 CC331 45.00 111.50 ! par35 OC30A CC32A CC33A
|
|
OC301 CC321 CC321 45.00 111.50 ! par35 OC30A CC32A CC32A
|
|
OC301 CC301 CC331 45.00 109.00 ! og amol mp2/631g*
|
|
! model compound CCO
|
|
OC3C61 CC311C CC321 45.00 109.00 ! from CC321 CC3163 OC3C61
|
|
OC3C61 CC311C CC321C 45.00 111.50 ! par34 OC30A CC326A CC326A
|
|
OC3C61 CC321C CC321C 45.00 111.50 ! par34 OC30A CC326A CC326A
|
|
OC3C61 CC321C CC311C 45.00 111.50 ! par34 OC30A CC326A CC326A
|
|
OC3C61 CC321D CC321C 45.00 111.50 ! par34 OC30A CC326A CC326A
|
|
OC3C61 CC321D CC311C 45.00 111.50 ! par34 OC30A CC326A CC326A
|
|
OC3C61 CC311D CC321C 45.00 111.50 ! par34 OC30A CC326A CC326A
|
|
OC301 CC311D CC321C 45.00 109.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC301 CC3162 CC3161 45.00 105.00 ! og/rmv disac crystal analysis
|
|
OC301 CC3062 CC3261 45.00 105.00 ! from OC301 CC3162 CC3161
|
|
OC302 CC311D CC321C 45.00 109.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC302 CC3162 CC3161 45.00 105.00 ! og/rmv disac crystal analysis
|
|
OC301 CC311C CC321C 45.00 109.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC301 CC3161 CC3161 45.00 109.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC301 CC3161 CC3163 45.00 109.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC301 CC311C CC321D 45.00 109.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC301 CC3161 CC3162 45.00 109.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC301 CC321 CC311C 45.00 106.00 ! og fit compounds 11 and 12
|
|
OC301 CC321 CC3163 45.00 106.00 ! og fit compounds 11 and 12
|
|
CC321 CC321 OC311M 75.70 110.10 ! From CN7 CN8B ON5
|
|
CC331 CC321 OC311M 75.70 110.10 ! par22 OH1 CT2 CT3
|
|
CC331 CC311 OC311M 75.70 110.10 ! par22 OH1 CT2 CT3
|
|
! COH
|
|
CC3161 OC311 HCP1 50.00 109.00 ! sng mod (qm and crystal data) II
|
|
CC321 OC311 HCP1 50.00 109.00 ! sng mod (qm and crystal data)
|
|
CC3162 OC311 HCP1 50.00 109.00 ! sng mod (qm and crystal data) II
|
|
CC3062 OC311 HCP1 50.00 109.00 ! from CC3162 OC311 HCP1 for ne5ac
|
|
HCP1 OC311 CC311 50.00 106.00 ! og 1/06 EtOH IR fit
|
|
HCP1 OC311 CC312 50.00 106.00 ! og 1/06 EtOH IR fit
|
|
HCP1 OC311 CC301 50.00 106.00 ! og 1/06 EtOH IR fit
|
|
HCP1 OC311 CC322 50.00 106.00 ! og 1/06 EtOH IR fit
|
|
HCP1 OC311M CC321 50.00 106.00 ! og 1/06 EtOH IR fit
|
|
HCP1M OC311M CC321 50.00 106.00 ! og 1/06 EtOH IR fit for egly
|
|
HCP1 OC311M CC311 50.00 106.00 ! og 1/06 EtOH IR fit
|
|
HCP1 OC311M CC331 57.50 106.00 ! par22 H OH1 CT3
|
|
! monosaccharide OCO
|
|
OC311 CC3162 OC3C61 45.00 116.50 ! og crystal analysis
|
|
OC311 CC301 OC301 45.00 116.50 ! OC311 CC3162 OC3C61; og amol ok
|
|
OC311 CC3062 OC3C61 45.00 113.00 ! og xtal kemyac
|
|
OC2D2 CC2O2 OC2D2 100.00 132.00 70.00 2.225 ! og amop amol and xtals
|
|
! model compound OCO
|
|
OC301 CC311D OC3C61 90.00 110.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC301 CC3162 OC3C61 90.00 112.00 ! og/rmv disac crystal analysis
|
|
OC301 CC3062 OC3C61 90.00 112.00 ! from OC301 CC3162 OC3C61
|
|
OC302 CC311D OC3C61 90.00 110.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC302 CC3162 OC3C61 90.00 112.00 ! og/rmv disac crystal analysis
|
|
|
|
! COC
|
|
CC3163 OC3C61 CC3162 95.00 109.70 ! par35 CC326A OC30A CC326A
|
|
CC3163 OC3C61 CC3062 95.00 109.70 ! par35 CC326A OC30A CC326A
|
|
CC3263 OC3C61 CC3162 95.00 109.70 ! par35 CC326A OC30A CC326A
|
|
CC311 OC301 CC331 95.00 109.70 ! par35 CC32A OC30A CC32A
|
|
CC301 OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A
|
|
CC321C OC3C61 CC321C 95.00 109.70 ! par35 CC326A OC30A CC326A
|
|
CC321D OC3C61 CC321C 95.00 109.70 ! par35 CC326A OC30A CC326A
|
|
CC321D OC3C61 CC311C 95.00 109.70 ! par35 CC326A OC30A CC326A
|
|
CC311D OC3C61 CC321C 95.00 109.70 ! par35 CC326A OC30A CC326A
|
|
CC311D OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A
|
|
CC3162 OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A
|
|
CC3162 OC301 CC321 95.00 109.70 ! par35 CC33A OC30A CC32A
|
|
CC321 OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A
|
|
CC311D OC302 CC311D 50.00 111.50 ! og QM theta vs phi/psi comp 4 to 6
|
|
CC3162 OC302 CC3162 50.00 111.50 ! og QM theta vs phi/psi comp 4 to 6
|
|
CC311C OC301 CC311D 50.00 109.20 ! og QM theta vs phi/psi comp 7 to 10
|
|
CC3161 OC301 CC3162 50.00 109.20 ! og QM theta vs phi/psi comp 7 to 10
|
|
CC3161 OC301 CC3062 50.00 109.20 ! from CC3161 OC301 CC3162
|
|
|
|
! monosaccharide HCO
|
|
HCA1 CC312 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit
|
|
HCA1 CC3161 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit
|
|
HCA1 CC3162 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit
|
|
HCA1 CC3163 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit
|
|
HCA2 CC321 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit
|
|
HCA2 CC322 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit
|
|
HCA1 CC3162 OC3C61 45.00 109.50 ! sng from thp
|
|
HCA1 CC3163 OC3C61 45.00 109.50 ! sng from thp
|
|
HCA2 CC3263 OC3C61 45.00 109.50 ! sng from thp
|
|
HCA1 CC311 OC301 60.00 109.50 ! par34 HCA2 CC32A OC30A
|
|
OC301 CC321 HCA2 60.00 109.50 ! par34 HCA2 CC32A OC30A
|
|
OC301 CC331 HCA3 60.00 109.50 ! par34 HCA3 CC33A OC30A
|
|
! model compound HCO
|
|
HCA3 CC331 OC311M 55.00 108.89 ! og 1/06 MeOH NIST IR fit
|
|
HCA2 CC321 OC311M 55.00 108.89 ! og 1/06 EtOH NIST IR fit
|
|
HCA1 CC311 OC311M 55.00 108.89 ! og 1/06 EtOH NIST IR fit
|
|
HCA2 CC321C OC3C61 45.00 109.50 ! sng from thp
|
|
HCA2 CC321D OC3C61 45.00 109.50 ! sng from thp
|
|
HCA1 CC311C OC3C61 45.00 109.50 ! sng from thp
|
|
HCA1 CC311D OC3C61 45.00 109.50 ! sng from thp
|
|
HCA1 CC311D OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
HCA1 CC3162 OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
HCA1 CC311D OC302 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
HCA1 CC3162 OC302 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
HCA1 CC311C OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
HCA1 CC3161 OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
|
|
!
|
|
! THF parameters for furanoses; viv, added by erh
|
|
CC322C CC322C CC322C 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv
|
|
HCA2C2 CC322C CC322C 35.00 111.40 22.53 2.179 ! viv cyclopentane 10/17/05
|
|
HCA2C2 CC322C HCA2C2 38.50 106.80 5.40 1.802 ! viv cyclopentane 10/17/05
|
|
OC3C5M CC322C CC322C 45.00 111.10 ! viv THF 10/21/05
|
|
CC322C OC3C5M CC322C 95.00 111.00 ! viv THF 10/21/05
|
|
HCA2C2 CC322C OC3C5M 70.00 107.30 ! viv THF 10/21/05
|
|
! THF ww/Methylw parameter for furanoses; viv,
|
|
! erh aadded anad corrected for atom type, giving better pure solvent results 7/08
|
|
HCA3 CC331 CC312C 33.43 110.10 22.53 2.179 ! par22 HA CT3 CT1
|
|
CC322C CC312C CC331 53.35 114.00 8.00 2.561 ! par22 CT3 CT1 CT2
|
|
HCA1C2 CC312C CC331 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT3
|
|
OC3C5M CC312C CC331 45.00 111.50 ! viv TF2M (DEE)
|
|
HCA1C2 CC312C CC322C 35.00 111.40 22.53 2.179 ! viv cyclopentane 10/17/05; erh 7/08
|
|
HCA2C2 CC322C CC312C 35.00 111.40 22.53 2.179 ! viv cyclopentane 10/17/05; erh 7/08
|
|
CC312C CC322C CC322C 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv ; erh 7/08
|
|
CC322C CC312C CC322C 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv ; erh 7/08
|
|
OC3C5M CC312C CC322C 45.00 111.10 ! viv THF 10/21/05; erh 7/08
|
|
CC312C OC3C5M CC322C 95.00 111.00 ! viv THF 10/21/05; erh 7/08
|
|
HCA1C2 CC312C OC3C5M 70.00 107.30 ! viv THF 10/21/05; erh 7/08
|
|
|
|
! OMe-THF param for omef patch
|
|
HCA1C2 CC312C OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
OC301 CC312C CC322C 45.00 106.50 ! erh xtal analysis on disac
|
|
CC312C OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A
|
|
OC301 CC312C OC3C5M 90.00 112.00 ! og,erh xtal analysis on disac
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
! monosaccharide furanoses; erh modified 10/23/07!!
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
! OCC
|
|
OC3C51 CC3152 CC3251 45.00 111.10 ! THF par_carb OC3C5M CC322C CC322C
|
|
OC3C51 CC3051 CC3251 45.00 111.10 ! THF par_carb OC3C5M CC322C CC322C
|
|
OC3C51 CC3152 CC3151 45.00 111.10 ! THF par_carb OC3C5M CC322C CC322C
|
|
OC3C51 CC3051 CC3151 45.00 111.10 ! THF par_carb OC3C5M CC322C CC322C
|
|
OC3C51 CC3153 CC3151 45.00 111.10 ! THF par_carb OC3C5M CC322C CC322C
|
|
OC3C51 CC3153 CC321 45.00 108.00 ! erh crystal analysis on furanose 3/09
|
|
OC3C51 CC3051 CC321 45.00 108.00 ! erh crystal analysis on furanose 3/09
|
|
OC311 CC3151 CC3251 75.70 110.10 ! par22 OH1 CT1 CT1; par_Sugars, CC3263 CC3161 OC311
|
|
OC311 CC3151 CC3153 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
OC311 CC3151 CC3152 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
OC311 CC3151 CC3051 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
OC311 CC3151 CC3151 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
OC311 CC321 CC3153 75.70 110.10 ! par22 OH1 CT2 CT1
|
|
OC311 CC321 CC3152 75.70 110.10 ! par22 OH1 CT2 CT1; erh 3/08
|
|
OC311 CC321 CC3051 75.70 110.10 ! par22 OH1 CT2 CT1; erh 3/08
|
|
OC311 CC3152 CC3251 75.70 110.10 ! par22 OH1 CT1 CT1; par_carb, CC3263 CC3161 OC311
|
|
OC311 CC3051 CC3251 75.70 110.10 ! par22 OH1 CT1 CT1; par_carb, CC3263 CC3161 OC311
|
|
OC311 CC3152 CC321 75.70 110.10 ! par22 OH1 CT1 CT1/CT3
|
|
OC311 CC3051 CC321 75.70 110.10 ! par22 OH1 CT1 CT1/CT3
|
|
OC311 CC3152 CC3151 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
OC311 CC3051 CC3151 75.70 110.10 ! par22 OH1 CT1 CT1
|
|
|
|
! OCO
|
|
OC3C51 CC3152 OC311 45.00 116.50 ! par_carb, OC3C61 CC3162 OC311
|
|
OC3C51 CC3051 OC311 45.00 116.50 ! par_carb, OC3C61 CC3162 OC311
|
|
|
|
! OCH
|
|
OC3C51 CC3152 HCA1 70.00 107.30 ! THF, par_carb, OC3C5M CC322C HCA2C2
|
|
OC3C51 CC3153 HCA1 70.00 107.30 ! THF, par_carb, OC3C5M CC322C HCA2C2
|
|
OC311 CC3152 HCA1 55.00 108.89 ! og 1/06 EtOH NIST IR fit; par_carb, HCA1 CC3162 OC311
|
|
OC311 CC3151 HCA1 55.00 108.89 ! og 1/06 EtOH NIST IR fit; par_carb, HCA1 CC3161 OC311
|
|
|
|
! COH
|
|
CC3152 OC311 HCP1 50.00 109.00 ! par_carb CC3162 OC311 HCP1
|
|
CC3051 OC311 HCP1 50.00 109.00 ! par_carb CC3162 OC311 HCP1
|
|
CC3151 OC311 HCP1 50.00 109.00 ! par_carb CC3161 OC311 HCP1
|
|
|
|
! COC
|
|
CC3153 OC3C51 CC3152 95.00 111.00 ! THF, par_carb CC322C OC3C5M CC322C
|
|
CC3153 OC3C51 CC3051 95.00 111.00 ! THF, par_carb CC322C OC3C5M CC322C
|
|
|
|
! CCC
|
|
CC3152 CC3251 CC3151 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C
|
|
CC3051 CC3251 CC3151 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C
|
|
CC3152 CC3151 CC3151 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C
|
|
CC3051 CC3151 CC3151 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C
|
|
CC3251 CC3151 CC3153 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C
|
|
CC3151 CC3151 CC3153 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C
|
|
CC3151 CC3153 CC321 58.35 113.50 11.16 2.561 ! sng, par_carb CC3161 CC3163 CC321; erh 7/08
|
|
CC3151 CC3051 CC321 58.35 113.50 11.16 2.561 ! sng, par_carb CC3161 CC3163 CC321; erh 7/08
|
|
|
|
! CCH
|
|
CC3152 CC3251 HCA2 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3051 CC3251 HCA2 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3251 CC3152 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3251 CC3151 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3151 CC3251 HCA2 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3153 CC3151 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3152 CC3151 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3051 CC3151 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3151 CC3151 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3151 CC3152 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3151 CC3153 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C
|
|
CC3153 CC321 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1; erh 7/08
|
|
CC3152 CC321 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1; erh 7/08
|
|
CC3051 CC321 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1; erh 7/08
|
|
CC321 CC3153 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
|
|
! HCH
|
|
HCA2 CC3251 HCA2 38.50 106.80 5.40 1.802 ! cyclopentane, par_carb HCA2C2 CC322C HCA2C2
|
|
|
|
! OMe-furanose param for fomea/b patch
|
|
HCA1 CC3152 OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
OC301 CC3152 CC3151 45.00 105.00 ! erh xtal anal on disac/furanose 3/09
|
|
CC3152 OC301 CC331 95.00 111.00 ! erh xtal anal on furanose 3/09
|
|
OC301 CC3152 OC3C51 90.00 112.00 ! erh xtal anal on disac
|
|
|
|
!***********************end of furnanose***************************************
|
|
!Added by sai for modelling phosphate
|
|
|
|
CC321C CC311D CC321C 58.350 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
CC321D CC311D CC321C 58.350 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
CC311D CC311D CC321C 58.350 112.00 11.16 2.561 ! sng cyclohexane 12/05
|
|
OC3C61 CC311D CC311D 45.00 111.50 ! par34 OC30A CC326A CC326A
|
|
OC3C61 CC321D CC311D 45.00 111.50 ! par34 OC30A CC326A CC326A
|
|
HCA1 CC311D CC311D 34.500 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
HCA2 CC321D CC311D 34.500 110.10 22.53 2.179 ! sng cyclohexane 12/05
|
|
HCA1 CC311D CC321D 34.500 110.10 22.53 2.179 ! par22 HA CT1 CT2
|
|
|
|
OC30P CC311D CC321C 45.00 107.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC30P CC311D CC311D 45.000 107.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC30P CC3161 CC3161 45.00 107.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC30P CC3161 CC3163 45.00 107.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC30P CC311D CC321D 45.00 109.00
|
|
OC30P CC3162 CC3161 45.00 109.00
|
|
OC30P CC3161 CC3162 45.00 109.00
|
|
OC30P CC321 CC311C 75.700 107.50 !
|
|
OC30P CC321 CC3163 75.700 107.50 !
|
|
OC30P CC311D OC3C61 90.00 110.00 ! og OMeTHP qm compounds 2 and 3
|
|
OC30P CC3162 OC3C61 90.00 110.00
|
|
OC30P CC321 HCA2 60.0 109.5 !
|
|
OC30P CC3162 HCA1 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
OC30P CC3161 HCA1 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
OC30P CC311D HCA1 60.00 109.50 ! par35 HCA2 CC32A OC30A
|
|
|
|
OC30P PC OC2DP 98.9 111.6 !
|
|
OC2DP PC OC2DP 120.0 120.0 !
|
|
OC2DP PC OC312 98.9 113.23 ! ON3 P ON4 98.9 108.23 !MP_1, ADM Jr. !
|
|
OC312 PC OC312 98.9 104.413 ! ON4 P ON4 98.9 104.0 !MP_0, ADM Jr. !
|
|
OC30P PC OC312 48.1 108.0 ! ON2 P ON4 48.1 108.0 !MP_1, ADM Jr. !
|
|
HCP1 OC312 PC 30.0 115.0 40.0 2.35 !
|
|
|
|
CC3161 OC30P PC 20.0 120.0 35.0 2.33 !
|
|
CC311D OC30P PC 20.0 120.0 35.0 2.33 !
|
|
CC3162 OC30P PC 20.0 120.0 35.0 2.33 !
|
|
|
|
CC311D OC30P SC 15.0 109.00 27.00 1.90 ! methylsulfate
|
|
CC3161 OC30P SC 15.0 109.00 27.00 1.90 ! methylsulfate
|
|
CC321 OC30P SC 15.0 110.10 27.00 1.90 ! methylsulfate
|
|
|
|
OC2DP SC OC2DP 130.0 109.47 35.0 2.45 ! methylsulfate
|
|
OC30P SC OC2DP 85.0 98.0 ! methylsulfate
|
|
|
|
!*******************end of phosphates***********************************
|
|
|
|
!O-ethyl THP
|
|
CC311D OC301 CC321 95.00 109.70 ! pram, OMeTHP CC311D OC301 CC331
|
|
OC301 CC321 CC331 45.00 111.50 ! pram, par35 OC3C7M CC321 CC331
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
! pyranose/furanose-furanose link; pram
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
!model compounds
|
|
OC301 CC312D OC3C5M 90.00 112.00 ! OMe-THF OC301 CC312C OC3C5M
|
|
HCA1 CC312D OC301 60.00 109.50 ! OMe-THF HCA1C2 CC312C OC301
|
|
OC301 CC312D CC322C 45.00 106.50 ! OMe-THF OC301 CC312C CC322C
|
|
CC312D OC301 CC331 95.00 109.70 ! OMe-THF CC312C OC301 CC331
|
|
CC311D OC302 CC312D 50.00 111.50 ! THP-O-THP CC311D OC302 CC311D
|
|
CC312D OC3C5M CC322C 95.00 111.00 ! THF w/me CC312C OC3C5M CC322C
|
|
OC302 CC312D OC3C5M 90.00 112.00 ! OMe-THF OC301 CC312C OC3C5M
|
|
HCA2C2 CC322C CC312D 35.00 111.40 22.53 2.179 ! THF w/me HCA2C2 CC322C CC312C
|
|
CC312D CC322C CC322C 58.00 109.50 11.16 2.561 ! THF w/me CC312C CC322C CC322C
|
|
OC3C5M CC312D CC322C 45.00 111.10 ! THF w/me OC3C5M CC312C CC322C
|
|
OC302 CC312D CC322C 45.00 106.50 ! OMe-THF OC301 CC312C CC322C
|
|
HCA1 CC312D OC302 60.00 109.50 ! OMe-THF HCA1C2 CC312C OC301
|
|
HCA1 CC312D OC3C5M 70.00 107.30 ! THF w/me HCA1C2 CC312C OC3C5M
|
|
HCA1 CC312D CC322C 35.00 111.40 22.53 2.179 ! THF w/me HCA1C2 CC312C CC322C
|
|
HCA1 CC312C OC3C5M 70.00 107.30 ! THF w/me HCA1C2 CC312C OC3C5M
|
|
HCA1 CC312C CC322C 35.00 111.40 22.53 2.179 ! THF w/me HCA1C2 CC312C CC322C
|
|
CC321 CC312C CC322C 58.350 113.00 11.16 2.561 ! pram, angle eq. value modified (from CC321 CC311C CC321C),QM minima, MOLVIB on model compound 2 (raman et. al)
|
|
HCA1 CC312C CC321 34.50 110.10 22.53 2.179 ! THF w/me HCA1C2 CC312C CC331
|
|
HCA2 CC321 CC312C 33.43 110.10 22.53 2.179 ! COCA-THP2 HCA2 CC321 CC311C
|
|
OC301 CC321 CC312C 45.00 106.00 ! COCA-THP2 OC301 CC321 CC311C
|
|
OC3C5M CC312C CC321 60.00 109.00 ! pram, modified (from OC3C61 CC311C CC321),QM minima, MOLVIB on model compound 2 (raman et. al)
|
|
CC312C OC303 CC331 95.00 109.70 ! OMe-THF CC312C OC301 CC331
|
|
OC303 CC331 HCA3 60.00 109.50 ! OMe-THF
|
|
OC303 CC311D CC321C 45.00 109.00 ! OC301 CC311D CC321C
|
|
OC303 CC311D OC3C61 90.00 110.00 ! OC301 CC311D OC3C61
|
|
HCA1 CC311D OC303 60.00 109.50 ! HCA1 CC311D OC301
|
|
HCA1 CC312C OC303 60.00 109.50 ! HCA1C2 CC312C OC301
|
|
OC303 CC312C CC322C 45.00 110.50 ! pram, modified (from OC301 CC312C CC322C), model compound 3 (raman et. al) QM minima
|
|
CC311D OC303 CC312C 50.00 109.50 ! pram, modified (from CC311D OC302 CC311D), model compound 3 (raman et. al) QM minima, MOLVIB
|
|
OC3C5M CC322C CC312C 45.00 111.10 ! THF OC3C5M CC322C CC322C
|
|
CC311C OC301 CC312D 50.00 109.20 ! CC311C OC301 CC311D
|
|
|
|
!full sugars
|
|
CC3162 OC302 CC3051 50.00 111.50 ! CC3162 OC302 CC3162
|
|
OC302 CC3051 OC3C51 90.00 112.00 ! OC301 CC312C OC3C51
|
|
OC302 CC3051 CC321 75.70 110.10 ! OC311 CC3051 CC321
|
|
OC302 CC3051 CC3151 45.00 105.00 ! OC301 CC3152 CC3151
|
|
HCA1 CC3162 OC303 60.00 109.50 ! pram, model compound 3(raman et al) HCA1 CC311D OC303
|
|
OC303 CC3162 OC3C61 90.00 112.00 ! OC301 CC3162 OC3C61
|
|
OC303 CC3162 CC3161 45.00 105.00 ! OC301 CC3162 CC3161
|
|
CC3162 OC303 CC3151 50.00 109.50 ! pram, model compound 3(raman et al) CC311D OC303 CC312C
|
|
OC303 CC3151 CC3153 45.00 110.50 ! pram, model compound 3(raman et al) OC303 CC312C CC322C
|
|
OC303 CC3151 CC3151 45.00 110.50 ! pram, model compound 3(raman et al) OC303 CC312C CC322C
|
|
OC303 CC3151 HCA1 60.00 109.50 ! pram, model compound 3(raman et al) HCA1 CC312C OC303
|
|
OC303 CC3151 CC3051 45.00 110.50 ! pram, model compound 3(raman et al) OC303 CC312C CC322C
|
|
CC3051 CC321 OC301 45.00 106.00 ! pram, model compound 2 OC301 CC321 CC312C
|
|
CC321 OC301 CC3051 95.00 112.20 ! pram, modified based on KESTOS,CELGIJ,PEKHES(2) crystal simulations (from OMe-thf CC312C OC301 CC331) 2/15/2010
|
|
OC301 CC3051 OC3C51 90.00 112.00 ! OMe-THF OC301 CC312C OC3C5M
|
|
OC301 CC3051 CC321 75.70 110.10 ! OC311 CC3051 CC321
|
|
OC301 CC3051 CC3151 45.00 106.50 ! OMe-thf OC301 CC312C CC322C
|
|
CC3153 CC321 OC301 45.00 106.00 ! pram, model compound 2(raman et al) OC301 CC321 CC312C
|
|
CC3152 OC301 CC321 95.00 111.00 ! CC3152 OC301 CC331
|
|
CC3161 OC301 CC3152 50.00 109.20 ! CC311C OC301 CC311D, model compound 4
|
|
!*******************end of pyranose/furanose****************************
|
|
|
|
!for xyl(1->4)xyl, transferred from hexopyranose disac, pram
|
|
OC301 CC3161 CC3263 45.00 109.00 ! from OC301 CC3161 CC3163
|
|
CC3162 OC30P SC 15.00 109.00 27.00 1.90 ! sairam
|
|
CC321 OC301 CC3062 95.00 109.70 !from CC3162 OC301 CC321; mjyang
|
|
|
|
!!!!!!disialic acid!!!!!!, Mingjun
|
|
OC301 CC312 CC312 45.00 106.00 ! OC301 CC321 CC3163
|
|
OC301 CC312 CC322 45.00 106.00 ! OC301 CC321 CC3163
|
|
CC312 OC301 CC3062 95.00 109.70 ! from CC3162 OC301 CC321
|
|
OC301 CC312 HCA1 60.00 109.50 ! OC301 CC321 HCA2
|
|
OC301 CC322 HCA2 60.00 109.50 ! OC301 CC321 HCA2
|
|
OC301 CC322 CC312 45.00 106.00 ! OC301 CC321 CC3163
|
|
CC322 OC301 CC3062 95.00 109.70 ! from CC3162 OC301 CC321
|
|
!ABEQ
|
|
CC3162 CC3161 CC3261 53.35 111.00 8.00 2.561 ! from CC3162 CC3161 CC3161
|
|
CC3161 CC3261 CC3161 53.35 111.00 8.00 2.561 ! from CC3161 CC3161 CC3161
|
|
CC3261 CC3161 CC3163 53.35 111.00 8.00 2.561 ! from CC3161 CC3161 CC3163
|
|
!O-acetyl on ARHM and ABEQ
|
|
CC3261 CC3161 OC301 75.70 110.10 ! CC3261 CC3161 OC311
|
|
CC331 CC2O5 OC301 55.00 109.00 20.00 2.3260 ! CG331 CG2O2 OG302
|
|
CC331 CC2O5 OC2D1 70.00 125.00 20.00 2.4420 ! CG331 CG2O2 OG2D1
|
|
CC2O5 CC331 HCA3 33.00 109.50 30.00 2.1630 ! CG2O2 CG331 HGA3
|
|
OC2D1 CC2O5 OC301 90.00 125.90 160.00 2.2576 ! OG2D1 CG2O2 OG302
|
|
CC2O5 OC301 CC3161 40.00 109.60 30.00 2.2651 ! CG2O2 OG302 CG311
|
|
|
|
! ******************************************************
|
|
! Sulfamate parameters by Wenbo, 09/15
|
|
OC2DP SC NC311 85.00 103.00 ! SUFMA/B, xxwy
|
|
SC NC311 HCP1 48.00 118.00 ! SUFMA/B, xxwy
|
|
CC3161 NC311 HCP1 48.00 111.00 ! SUFMA/B, xxwy
|
|
SC NC311 CC3161 50.00 113.00 ! SUFMA/B, xxwy
|
|
CC3161 CC3161 NC311 52.00 109.00 ! SUFMA/B, xxwy
|
|
CC3162 CC3161 NC311 52.00 109.00 ! SUFMA/B, xxwy
|
|
NC311 CC3161 HCA1 36.00 109.50 ! SUFMA/B, xxwy
|
|
! ******************************************************
|
|
|
|
! tip3p water
|
|
!HCTIP3 OCTIP3 HCTIP3 55.00 104.52 ! TIP3P GEOMETRY
|
|
|
|
! ******** V(dihedral) = Kchi(1 + cos(n(chi) - delta))
|
|
DIHEDRALS
|
|
! aldose, ketose, new!!!! adm, 11/08
|
|
|
|
! ketose, for D-psicose
|
|
CC312 CC312 CC312 CC2O3 0.02 1 180.0 ! erh ketone, n=6 polyol
|
|
CC312 CC312 CC312 CC2O3 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC312 CC312 CC2O3 2.47 3 0.0 ! " C2-C3-C4-C5
|
|
CC312 CC312 CC2O3 CC322 0.02 1 180.0 ! erh ketone, n=6 polyol
|
|
CC312 CC312 CC2O3 CC322 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC312 CC2O3 CC322 2.47 3 0.0 ! " C2-C3-C4-C5
|
|
CC2O3 CC312 CC312 OC311 2.62 1 180.0 ! erh ketone, fit psicose
|
|
CC2O3 CC312 CC312 OC311 0.28 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC2O3 CC312 CC312 OC311 2.28 3 0.0 ! " C2-C3-C4-O4
|
|
CC312 CC312 CC2O3 OC2D3 2.06 1 0.0 ! erh ketone, fit psicose
|
|
CC312 CC312 CC2O3 OC2D3 0.13 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC312 CC2O3 OC2D3 2.87 3 0.0 ! " C4-C3-C2-O2
|
|
CC312 CC2O3 CC322 OC311 2.94 1 0.0 ! erh ketone, fit psicose
|
|
CC312 CC2O3 CC322 OC311 1.48 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC2O3 CC322 OC311 0.50 3 180.0 ! " C3-C2-C1-O1
|
|
CC322 CC2O3 CC322 OC311 1.03 1 0.0 ! erh ketone, fit psicose
|
|
CC322 CC2O3 CC322 OC311 2.44 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC322 CC2O3 CC322 OC311 1.24 3 180.0 ! " C1-C2-C3-O3
|
|
CC322 CC2O3 CC312 OC311 1.03 1 0.0 ! erh ketone, fit psicose
|
|
CC322 CC2O3 CC312 OC311 2.44 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC322 CC2O3 CC312 OC311 1.24 3 180.0 ! " C1-C2-C3-O3
|
|
OC2D3 CC2O3 CC312 OC311 2.09 1 0.0 ! erh ketone, fit psicose
|
|
OC2D3 CC2O3 CC312 OC311 0.17 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
OC2D3 CC2O3 CC312 OC311 2.15 3 180.0 ! " O2-C2-C3-O3
|
|
OC2D3 CC2O3 CC322 OC311 2.80 1 0.0 ! erh ketone, fit psicose
|
|
OC2D3 CC2O3 CC322 OC311 0.75 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
OC2D3 CC2O3 CC322 OC311 0.32 3 180.0 ! " O2-C2-C1-O1
|
|
CC331 CC2O3 CC331 HCA3 0.10 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
|
|
CC2O3 CC312 CC312 HCA1 0.10 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
|
|
CC322 CC2O3 CC312 HCA1 0.10 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
|
|
CC312 CC2O3 CC322 HCA2 0.10 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
|
|
CC322 CC2O3 CC322 HCA2 0.10 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
|
|
OC2D3 CC2O3 CC331 HCA3 0.00 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
|
|
OC2D3 CC2O3 CC322 HCA2 0.00 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
|
|
OC2D3 CC2O3 CC312 HCA1 0.00 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
|
|
CC2O3 CC312 OC311 HCP1 0.35 1 0.0 ! erh ketone, n=6 polyol
|
|
CC2O3 CC312 OC311 HCP1 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC2O3 CC312 OC311 HCP1 0.19 3 180.0 ! " C-C-O-H
|
|
CC2O3 CC322 OC311 HCP1 0.35 1 0.0 ! erh ketone, n=6 polyol
|
|
CC2O3 CC322 OC311 HCP1 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC2O3 CC322 OC311 HCP1 0.19 3 180.0 ! " C-C-O-H
|
|
|
|
! aldehyde, for allose
|
|
CC312 CC312 CC312 CC2O4 0.02 1 180.0 ! erh aldehyde, n=6 polyol
|
|
CC312 CC312 CC312 CC2O4 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC312 CC312 CC2O4 2.47 3 0.0 ! " C2-C3-C4-C5
|
|
CC312 CC312 CC2O4 OC2D4 0.17 1 180.0 ! erh aldehyde, fit allose
|
|
CC312 CC312 CC2O4 OC2D4 0.26 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC312 CC2O4 OC2D4 1.04 3 180.0 ! " C3-C2-C1-O1
|
|
CC2O4 CC312 CC312 OC311 1.15 1 0.0 ! erh aldehyde, fit allose
|
|
CC2O4 CC312 CC312 OC311 3.00 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC2O4 CC312 CC312 OC311 2.39 3 180.0 ! " C1-C2-C3-O3
|
|
OC2D4 CC2O4 CC312 OC311 0.56 1 180.0 ! erh aldehyde, fit allose
|
|
OC2D4 CC2O4 CC312 OC311 1.60 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
OC2D4 CC2O4 CC312 OC311 0.93 3 0.0 ! " O1-C1-C2-O2
|
|
HCP1 OC311 CC312 CC2O4 0.35 1 0.0 ! erh aldehyde, n=6 polyol
|
|
HCP1 OC311 CC312 CC2O4 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
HCP1 OC311 CC312 CC2O4 0.19 3 180.0 ! " C-C-O-H
|
|
HCR1 CC2O4 CC331 HCA3 0.00 3 180.0 ! acetaldehyde, adm
|
|
OC2D4 CC2O4 CC331 HCA3 0.20 3 180.0 ! acetaldehyde, adm
|
|
CC312 CC312 CC2O4 HCR1 0.00 6 180.0 ! aldehdye par22 X CT1 CD X
|
|
CC2O4 CC312 CC312 HCA1 0.20 3 0.0 ! aldehyde par22 X CT1 CT1 X
|
|
OC2D4 CC2O4 CC312 HCA1 0.00 6 180.0 ! aldehdye par22 X CT1 CD X
|
|
OC311 CC312 CC2O4 HCR1 0.00 6 180.0 ! aldehdye par22 X CT1 CD X
|
|
|
|
! monosaccharide CCCC
|
|
! C4-C3-C2-C1(anomeric)
|
|
CC3161 CC3161 CC3161 CC3162 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC3161 CC3161 CC3261 CC3062 0.19 3 180.0 ! og/sng cyclohexane
|
|
! C2-C3-C4-C5
|
|
CC3161 CC3161 CC3161 CC3163 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC3161 CC3161 CC3161 CC3263 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC3261 CC3161 CC3161 CC3163 0.19 3 180.0 ! og/sng cyclohexane
|
|
! C3-C4-C5-C6
|
|
CC3161 CC3161 CC3163 CC321 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3161 CC3161 CC3163 CC331 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3161 CC3161 CC3163 CC2O2 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
! other
|
|
CC3161 CC3261 CC3062 CC2O2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC3163 CC312 CC312 CC322 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3161 CC3161 CC3163 CC312 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3161 CC3163 CC312 CC312 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
! polyol
|
|
CC312 CC312 CC312 CC322 0.02 1 180.0 ! erh n=6 polyol
|
|
CC312 CC312 CC312 CC322 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC312 CC312 CC322 2.47 3 0.0 ! " C2-C3-C4-C5
|
|
CC322 CC312 CC312 CC322 0.02 1 180.0 ! erh glycerol, n=6 polyol
|
|
CC322 CC312 CC312 CC322 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC322 CC312 CC312 CC322 2.47 3 0.0 ! " C2-C3-C4-C5
|
|
CC312 CC312 CC312 CC312 0.02 1 180.0 ! erh n=6 polyol
|
|
CC312 CC312 CC312 CC312 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC312 CC312 CC312 2.47 3 0.0 ! " C2-C3-C4-C5
|
|
CC3161 CC3161 CC3161 CC3161 2.31 3 180.0 ! erh fit inositol RIMP2/cc-pVTZ//MP2/631gd C1-C2-C3-C4
|
|
! model compound CCCC
|
|
CC311C CC321C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC321C CC311C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC321C CC321C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC321D CC321C CC311C CC321C 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC321D CC321C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC321D CC321C CC321C CC311C 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC321D CC311C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC311D CC321C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC3162 CC3163 CC3161 CC3161 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC321 CC311C CC321C CC321C 0.20 3 0.0 ! par27 X CTL1 CTL2 X og preserve ring def energy
|
|
|
|
! monosaccharide CCCO
|
|
! C3-C2-C1(anomeric)-O5
|
|
CC3161 CC3161 CC3162 OC3C61 0.31 3 180.0 ! og/sng thp
|
|
CC3161 CC3261 CC3062 OC3C61 0.31 3 180.0 ! og/sng thp
|
|
! C3-C4-C5-O5
|
|
CC3161 CC3161 CC3163 OC3C61 0.31 3 180.0 ! og/sng thp
|
|
CC3161 CC3161 CC3263 OC3C61 0.31 3 180.0 ! og/sng thp
|
|
! C-C-C-O(H)
|
|
CC3161 CC3161 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3161 CC3161 CC3162 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3161 CC3163 CC312 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3161 CC3163 CC321 OC311 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC3161 CC3261 CC3062 OC311 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC3162 CC3161 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3062 CC3261 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC3163 CC3161 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3163 CC312 CC312 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3263 CC3161 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC321 CC3163 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC331 CC3163 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC331 CC3163 CC3161 OC301 0.20 3 0.0 ! CC331 CC3163 CC3161 OC311, pram
|
|
CC2O2 CC3163 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC2O2 CC3163 CC3161 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
! C-C-C-O(C)
|
|
CC321 CC3163 CC3161 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3161 CC3161 CC3161 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3161 CC3161 CC3162 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3161 CC3161 CC3162 OC302 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3162 CC3161 CC3161 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3163 CC3161 CC3161 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC312 CC312 CC3163 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC321 CC321 CC321 OC301 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
|
|
! polyols
|
|
CC322 CC312 CC312 OC311 0.35 1 0.0 ! erh n=6 polyol
|
|
CC322 CC312 CC312 OC311 0.69 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC322 CC312 CC312 OC311 2.79 3 180.0 ! " C1-C2-C3-O3
|
|
CC312 CC312 CC322 OC311 0.35 1 0.0 ! erh n=6 polyol
|
|
CC312 CC312 CC322 OC311 0.69 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC312 CC322 OC311 2.79 3 180.0 ! " C3-C2-C1-O1
|
|
CC312 CC312 CC312 OC311 0.35 1 0.0 ! erh n=6 polyol
|
|
CC312 CC312 CC312 OC311 0.69 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC312 CC312 OC311 2.79 3 180.0 ! " C4-C3-C2-O2
|
|
CC322 CC312 CC322 OC311 0.35 1 0.0 ! erh glycerol, n=6 polyol
|
|
CC322 CC312 CC322 OC311 0.69 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC322 CC312 CC322 OC311 2.79 3 180.0 ! " C1-C2-C3-O3
|
|
! C4-C5-C6-O6 in aglca, bglca, aidoa, bidoa and C3-C2-C1-O1 in ne5ac
|
|
CC3161 CC3163 CC2O2 OC2D2 0.05 6 180.00 ! par22 X CT1 CC X
|
|
OC2D2 CC2O2 CC311 CC331 0.05 6 180.00 ! par22 X CT1 CC X
|
|
OC2D2 CC2O2 CC301 CC331 0.05 6 180.00 ! par22 X CT1 CC X
|
|
OC2D2 CC2O2 CC3062 CC3261 0.05 6 180.00 ! par22 X CT1 CC X
|
|
! model compound CCCO
|
|
CC321C CC321C CC321C OC3C61 0.31 3 180.0 ! og/sng thp
|
|
CC321C CC321C CC311C OC3C61 0.31 3 180.0 ! og/sng thp
|
|
CC321C CC311C CC321C OC3C61 0.31 3 180.0 ! og/sng thp
|
|
CC321C CC321C CC321D OC3C61 0.31 3 180.0 ! og/sng thp
|
|
CC321C CC311C CC321D OC3C61 0.31 3 180.0 ! og/sng thp
|
|
CC321C CC321C CC311D OC3C61 0.31 3 180.0 ! og/sng thp
|
|
CC311C CC321C CC321C OC3C61 0.31 3 180.0 ! og/sng thp
|
|
CC311C CC321C CC321D OC3C61 0.31 3 180.0 ! og/sng thp
|
|
OC301 CC311C CC321C CC321C 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC301 CC311C CC321C CC321D 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC301 CC311D CC321C CC321C 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC302 CC311D CC321C CC321C 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC2D2 CC2O2 CC321 CC331 0.05 6 180.0 ! par22 X CT2 CC X
|
|
CC321C CC311C CC321 OC301 1.10 1 180.0 ! og compounds 11 and 12
|
|
CC321C CC311C CC321 OC301 0.07 2 180.0 ! " MCSA fit
|
|
CC321C CC311C CC321 OC301 0.15 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
!CC3161 CC3163 CC321 OC301 1.10 1 180.0 ! og compounds 11 and 12
|
|
!CC3161 CC3163 CC321 OC301 0.07 2 180.0 ! " MCSA fit
|
|
!CC3161 CC3163 CC321 OC301 0.15 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 CC3163 CC321 OC301 0.50 1 180.0 ! dpatel, modified
|
|
CC3161 CC3163 CC321 OC301 0.37 2 180.0 ! LS fit
|
|
CC3161 CC3163 CC321 OC301 0.15 3 0.0 !
|
|
|
|
! monosaccharide CCCN
|
|
NC2D1 CC3161 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
|
|
!NC2D1 CC3161 CC3161 CC3261 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3261 CC3161 CC3161 NC2D1 1.9757 1 180.00 ! ahaile_2019
|
|
CC3261 CC3161 CC3161 NC2D1 1.6907 2 0.00 ! ahaile_2019
|
|
CC3261 CC3161 CC3161 NC2D1 0.9961 3 0.00 ! ahaile_2019
|
|
CC3261 CC3161 CC3161 NC2D1 0.3148 6 0.00 ! ahaile_2019
|
|
|
|
!CC312 CC3163 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
NC2D1 CC3161 CC3163 CC312 2.1281 1 180.00 ! ahaile_2019
|
|
NC2D1 CC3161 CC3163 CC312 1.3744 2 0.00 ! ahaile_2019
|
|
NC2D1 CC3161 CC3163 CC312 0.5858 3 0.00 ! ahaile_2019
|
|
NC2D1 CC3161 CC3163 CC312 0.8865 6 0.00 ! ahaile_2019
|
|
|
|
! monosaccharide CCOC
|
|
! C2-C1-O5-C5
|
|
CC3161 CC3162 OC3C61 CC3163 0.20 3 0.0 ! og/sng thp
|
|
CC3161 CC3162 OC3C61 CC3263 0.20 3 0.0 ! og/sng thp
|
|
! C4-C5-O5-C1
|
|
CC3161 CC3163 OC3C61 CC3162 0.20 3 0.0 ! og/sng thp
|
|
CC3161 CC3163 OC3C61 CC3062 0.20 3 0.0 ! og/sng thp
|
|
CC3161 CC3263 OC3C61 CC3162 0.20 3 0.0 ! og/sng thp
|
|
! C6-C5-O5-C1(anomeric)
|
|
CC321 CC3163 OC3C61 CC3162 0.20 3 0.0 ! og/sng thp
|
|
CC312 CC3163 OC3C61 CC3062 0.20 3 0.0 ! og/sng thp
|
|
CC331 CC3163 OC3C61 CC3162 0.20 3 0.0 ! og/sng thp
|
|
CC2O2 CC3163 OC3C61 CC3162 0.20 3 0.0 ! og/sng thp
|
|
CC2O2 CC3062 OC3C61 CC3163 0.20 3 0.0 ! og/sng thp
|
|
! other
|
|
CC331 OC301 CC311 CC331 0.40 1 0.0 ! par35
|
|
CC331 OC301 CC311 CC331 0.49 3 0.0 ! " CC33A CC32A OC30A CC33A
|
|
CC331 OC301 CC301 CC331 0.40 1 0.0 ! par35
|
|
CC331 OC301 CC301 CC331 0.49 3 0.0 ! " CC33A CC32A OC30A CC33A
|
|
CC3162 OC301 CC321 CC321 0.40 1 0.0 ! par35
|
|
CC3162 OC301 CC321 CC321 0.49 3 0.0 ! " CC33A CC32A OC30A CC32A
|
|
CC2O2 CC301 OC301 CC331 0.20 3 0.0 ! og/sng thp CC321C CC321C OC3C61 CC321C
|
|
CC2O2 CC311 OC301 CC331 0.20 3 0.0 ! og/sng thp CC321C CC321C OC3C61 CC321C
|
|
CC3261 CC3062 OC3C61 CC3163 0.20 3 0.0 ! og/sng thp
|
|
! model compound CCOC
|
|
CC311C CC321C OC3C61 CC321D 0.20 3 0.0 ! og/sng thp
|
|
CC321C CC321C OC3C61 CC321C 0.20 3 0.0 ! og/sng thp
|
|
CC321C CC321C OC3C61 CC321D 0.20 3 0.0 ! og/sng thp
|
|
CC321C CC321D OC3C61 CC311C 0.20 3 0.0 ! og/sng thp
|
|
CC321C CC321C OC3C61 CC311D 0.20 3 0.0 ! og/sng thp
|
|
CC321C CC321D OC3C61 CC321C 0.20 3 0.0 ! og/sng thp
|
|
CC311C CC321D OC3C61 CC321C 0.20 3 0.0 ! og/sng thp
|
|
CC321C CC311C OC3C61 CC321D 0.20 3 0.0 ! og/sng thp
|
|
CC321C CC311D OC3C61 CC321C 0.20 3 0.0 ! og/sng thp
|
|
CC321C CC311D OC301 CC331 0.22 1 0.0 ! og OMeTHP compounds 2 and 3
|
|
CC321C CC311D OC301 CC331 0.28 2 180.0 ! " MCSA fit
|
|
CC321C CC311D OC301 CC331 0.89 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 CC3162 OC301 CC331 0.22 1 0.0 ! og OMeTHP compounds 2 and 3
|
|
CC3161 CC3162 OC301 CC331 0.28 2 180.0 ! " MCSA fit
|
|
CC3161 CC3162 OC301 CC331 0.89 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 CC3162 OC301 CC321 0.22 1 0.0 ! og OMeTHP compounds 2 and 3
|
|
CC3161 CC3162 OC301 CC321 0.28 2 180.0 ! " MCSA fit
|
|
CC3161 CC3162 OC301 CC321 0.89 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC321C CC311D OC302 CC311D 0.73 1 0.0 ! og THP-1-O-1-THP
|
|
CC321C CC311D OC302 CC311D 0.61 2 180.0 ! " MCSA fit
|
|
CC321C CC311D OC302 CC311D 0.00 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 CC3162 OC302 CC3162 0.73 1 0.0 ! og THP-1-O-1-THP
|
|
CC3161 CC3162 OC302 CC3162 0.61 2 180.0 ! " MCSA fit
|
|
CC3161 CC3162 OC302 CC3162 0.00 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC321C CC311D OC301 CC311C 0.41 1 180.0 ! og THP-1-O-2-CYHX
|
|
CC321C CC311D OC301 CC311C 0.66 2 180.0 ! " MCSA fit
|
|
CC321C CC311D OC301 CC311C 1.60 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 CC3162 OC301 CC3161 0.41 1 180.0 ! og THP-1-O-2-CYHX
|
|
CC3161 CC3162 OC301 CC3161 0.66 2 180.0 ! " MCSA fit
|
|
CC3161 CC3162 OC301 CC3161 1.60 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC321D CC311C OC301 CC311D 0.13 1 180.0 ! og THP-1-O-2-CYHX
|
|
CC321D CC311C OC301 CC311D 0.25 2 180.0 ! " MCSA fit
|
|
CC321D CC311C OC301 CC311D 0.06 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3162 CC3161 OC301 CC3162 0.13 1 180.0 ! og THP-1-O-2-CYHX
|
|
CC3162 CC3161 OC301 CC3162 0.25 2 180.0 ! " MCSA fit
|
|
CC3162 CC3161 OC301 CC3162 0.06 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC321C CC311C OC301 CC311D 0.13 1 180.0 ! og THP-1-O-2-CYHX
|
|
CC321C CC311C OC301 CC311D 0.25 2 180.0 ! " MCSA fit
|
|
CC321C CC311C OC301 CC311D 0.06 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 CC3161 OC301 CC3162 0.13 1 180.0 ! og THP-1-O-2-CYHX
|
|
CC3161 CC3161 OC301 CC3162 0.25 2 180.0 ! " MCSA fit
|
|
CC3161 CC3161 OC301 CC3162 0.06 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3163 CC3161 OC301 CC3162 0.13 1 180.0 ! og THP-1-O-2-CYHX
|
|
CC3163 CC3161 OC301 CC3162 0.25 2 180.0 ! " MCSA fit
|
|
CC3163 CC3161 OC301 CC3162 0.06 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC321D OC3C61 CC311C CC321 0.284 3 0.0 ! from CC321C OC3C61 CC311D HCA1
|
|
|
|
CC311C CC321 OC301 CC331 0.64 1 180.0 ! og compounds 11 and 12
|
|
CC311C CC321 OC301 CC331 0.03 2 180.0 ! " MCSA fit
|
|
CC311C CC321 OC301 CC331 0.61 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3163 CC321 OC301 CC3162 0.64 1 180.0 ! og compounds 11 and 12
|
|
CC3163 CC321 OC301 CC3162 0.03 2 180.0 ! " MCSA fit
|
|
CC3163 CC321 OC301 CC3162 0.61 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
|
|
! monosaccharide OCCO
|
|
! (H)O-C-C-O(H)
|
|
OC311 CC3161 CC3161 OC311 2.65 1 180.0 ! og ethylene glycol combo
|
|
OC311 CC3161 CC3161 OC311 0.00 2 0.0 ! "
|
|
OC311 CC3161 CC3161 OC311 0.13 3 180.0 ! "
|
|
! (H)O-C(anomeric)-C-O(H)
|
|
OC311 CC3162 CC3161 OC311 2.65 1 180.0 ! og ethylene glycol combo
|
|
OC311 CC3162 CC3161 OC311 0.00 2 0.0 ! "
|
|
OC311 CC3162 CC3161 OC311 0.13 3 180.0 ! "
|
|
! (C)O-C(anomeric)-C-O(H)
|
|
OC301 CC3162 CC3161 OC311 2.65 1 180.0 ! og ethylene glycol combo
|
|
OC301 CC3162 CC3161 OC311 0.00 2 0.0 ! "
|
|
OC301 CC3162 CC3161 OC311 0.13 3 180.0 ! "
|
|
OC302 CC3162 CC3161 OC311 2.65 1 180.0 ! og ethylene glycol combo
|
|
OC302 CC3162 CC3161 OC311 0.00 2 0.0 ! "
|
|
OC302 CC3162 CC3161 OC311 0.13 3 180.0 ! "
|
|
! (C)O-C-C-O(H)
|
|
OC301 CC3161 CC3161 OC311 2.65 1 180.0 ! og ethylene glycol combo
|
|
OC301 CC3161 CC3161 OC311 0.00 2 0.0 ! "
|
|
OC301 CC3161 CC3161 OC311 0.13 3 180.0 ! "
|
|
OC301 CC3161 CC3162 OC311 2.65 1 180.0 ! og ethylene glycol combo
|
|
OC301 CC3161 CC3162 OC311 0.00 2 0.0 ! "
|
|
OC301 CC3161 CC3162 OC311 0.13 3 180.0 ! "
|
|
! (C)O-C-C-O(C)
|
|
OC301 CC3161 CC3162 OC301 0.59 1 180.0 ! par35 OC30A CC32A CC32A OC30A
|
|
OC301 CC3161 CC3162 OC301 1.16 2 0.0 ! " og/rmv RESMOR and FABYOW10
|
|
! polyol OCCO
|
|
! (H)O-C-C-O(H)
|
|
OC311 CC312 CC322 OC311 1.34 1 180.0 ! erh n=6 polyol
|
|
OC311 CC312 CC322 OC311 1.19 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
OC311 CC312 CC322 OC311 2.58 3 0.0 ! " O2-C2-C1-O1
|
|
OC311 CC312 CC312 OC311 1.34 1 180.0 ! erh n=6 polyol
|
|
OC311 CC312 CC312 OC311 1.19 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
OC311 CC312 CC312 OC311 2.58 3 0.0 ! " O2-C2-C3-O3
|
|
! other
|
|
OC301 CC3161 CC3162 OC3C61 2.75 1 180.0 ! from
|
|
OC301 CC3161 CC3162 OC3C61 0.26 2 180.0 ! " OC311 CC3161 CC3162 OC3C61
|
|
OC301 CC3161 CC3162 OC3C61 0.10 3 0.0 ! "
|
|
OC301 CC3161 CC3163 OC3C61 1.36 1 180.0 ! from
|
|
OC301 CC3161 CC3163 OC3C61 0.16 2 0.0 ! " OC311 CC3161 CC3163 OC3C61
|
|
OC301 CC3161 CC3163 OC3C61 1.01 3 0.0 ! "
|
|
OC2D2 CC2O2 CC311 OC301 0.64 2 180.0 ! og amop mp2/ccpvtz
|
|
OC301 CC301 CC2O2 OC2D2 0.64 2 180.0 ! og amop mp2/ccpvtz
|
|
OC3C61 CC3163 CC2O2 OC2D2 0.64 2 180.0 ! og amop mp2/ccpvtz
|
|
OC3C61 CC3062 CC2O2 OC2D2 0.64 2 180.0 ! from OC301 CC301 CC2O2 OC2D2
|
|
OC311 CC301 CC2O2 OC2D2 1.11 2 180.0 ! og amol mp2/ccpvtz
|
|
OC311 CC3062 CC2O2 OC2D2 1.11 2 180.0 ! from OC311 CC301 CC2O2 OC2D2
|
|
! model compound OCCO
|
|
OC311M CC321 CC321 OC311M 0.33 1 0.0 ! og ethylene glycol combo_star
|
|
OC311M CC321 CC321 OC311M 2.17 2 0.0 ! " *** ONLY for RESI EGLY ***
|
|
OC311M CC321 CC321 OC311M 0.45 3 0.0 ! " use "combo" for all else
|
|
OC301 CC311C CC321C OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC301 CC311C CC321D OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC301 CC321 CC311C OC3C61 1.93 1 180.0 ! og compounds 11 and 12
|
|
OC301 CC321 CC311C OC3C61 0.43 2 0.0 ! " MCSA fit
|
|
OC301 CC321 CC311C OC3C61 0.12 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC301 CC321 CC3163 OC3C61 1.4906 1 180.00 !dpatel modified by LS fitting
|
|
OC301 CC321 CC3163 OC3C61 0.3759 2 0.00 ! "
|
|
OC301 CC321 CC3163 OC3C61 0.5916 3 0.00 ! "
|
|
|
|
|
|
! monosaccharide HOCH
|
|
HCP1 OC311 CC3161 HCA1 0.18 3 0.0 ! og methanol
|
|
HCP1 OC311 CC3162 HCA1 0.18 3 0.0 ! og methanol
|
|
HCP1 OC311 CC321 HCA2 0.18 3 0.0 ! og methanol
|
|
! polyols HOCH
|
|
HCP1 OC311 CC322 HCA2 0.18 3 0.0 ! og methanol
|
|
HCP1 OC311 CC312 HCA1 0.18 3 0.0 ! og methanol
|
|
! model compound HCOH
|
|
HCA3 CC331 OC311M HCP1 0.18 3 0.0 ! og methanol
|
|
HCA2 CC321 OC311M HCP1 0.18 3 0.0 ! og methanol
|
|
HCA2 CC321 OC311M HCP1M 0.18 3 0.0 ! og methanol for egly
|
|
HCA1 CC311 OC311M HCP1 0.18 3 0.0 ! og methanol
|
|
|
|
! monosaccharide HCCO
|
|
HCA1 CC3161 CC3161 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA1 CC3161 CC3162 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA2 CC3261 CC3161 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA2 CC3261 CC3062 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA1 CC3162 CC3161 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA1 CC3163 CC3161 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA1 CC3163 CC321 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA1 CC3163 CC312 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA2 CC3263 CC3161 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA3 CC331 CC301 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA1 CC3161 CC3163 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3263 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC3161 CC3162 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA2 CC3261 CC3062 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC3161 CC3162 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3162 OC302 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC312 CC3163 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA2 CC321 CC3163 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA3 CC331 CC3163 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL3 X
|
|
HCA3 CC331 CC311 OC301 0.20 3 0.0 ! par27 X CTL1 CTL3 X
|
|
HCA3 CC331 CC301 OC301 0.20 3 0.0 ! par27 X CTL1 CTL3 X
|
|
HCA2 CC321 CC321 OC301 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
HCA1 CC311 CC2O2 OC2D2 0.05 6 180.0 ! par22 X CT1 CC X
|
|
HCA1 CC3163 CC2O2 OC2D2 0.05 6 180.0 ! par22 X CT1 CC X
|
|
HCA3 CC331 CC2O1 OC2D1 0.00 3 180.0 ! par22 O C CT3 HA
|
|
|
|
! polyols
|
|
HCA2 CC322 CC312 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA1 CC312 CC322 OC311 0.14 3 0.0 ! og ethanol
|
|
HCA1 CC312 CC312 OC311 0.14 3 0.0 ! og ethanol
|
|
! model compound HCCO
|
|
OC311M CC321 CC331 HCA3 0.14 3 0.0 ! og ethanol
|
|
OC311M CC311 CC331 HCA3 0.14 3 0.0 ! og ethanol
|
|
OC311M CC321 CC321 HCA2 0.14 3 0.0 ! og ethanol
|
|
OC3C61 CC321C CC321C HCA2 0.16 3 0.0 ! thp H-Cring-Cring-O
|
|
OC3C61 CC321D CC321C HCA2 0.16 3 0.0 ! thp H-Cring-Cring-O
|
|
OC3C61 CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC3C61 CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC3C61 CC311C CC321 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC3C61 CC321C CC311C HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
OC3C61 CC321D CC311C HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC301 CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC302 CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC301 CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC301 CC321 CC311C HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC301 CC321 CC3163 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC301 CC3161 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
OC301 CC311C CC321D HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC301 CC3161 CC3162 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
OC301 CC3161 CC3163 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA2 CC321 CC2O2 OC2D2 0.05 6 180.0 ! par22 X CT2 CC X
|
|
|
|
! HCCN
|
|
HCA1 CC3161 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3162 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3163 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
NC2D1 CC311 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X
|
|
NC2D1 CC2O1 CC331 HCA3 0.00 3 0.0 ! par22 NH1 C CT3 HA
|
|
|
|
! OCCN
|
|
OC301 CC3162 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
OC302 CC3162 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
OC311 CC3162 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
OC301 CC3161 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
OC311 CC3161 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
OC3C61 CC3162 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
!OC3C61 CC3163 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
NC2D1 CC3161 CC3163 OC3C61 1.8090 1 0.00 ! ahaile_2019
|
|
NC2D1 CC3161 CC3163 OC3C61 0.6873 2 180.00 ! ahaile_2019
|
|
NC2D1 CC3161 CC3163 OC3C61 1.3310 3 180.00 ! ahaile_2019
|
|
NC2D1 CC3161 CC3163 OC3C61 0.5658 6 180.00 ! ahaile_2019
|
|
|
|
! OCNC
|
|
OC2D1 CC2O1 NC2D1 CC311 2.50 2 180.0 ! par22 O C NH1 CT1
|
|
OC2D1 CC2O1 NC2D1 CC3161 2.50 2 180.0 ! par22 O C NH1 CT1
|
|
OC2D1 CC2O1 NC2D1 CC331 2.50 2 180.0 ! par22 O C NH1 CT3
|
|
|
|
! CNCC
|
|
CC311 NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT1 NH1 C CT3
|
|
CC311 NC2D1 CC2O1 CC331 2.50 2 180.0 ! "
|
|
CC3161 NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT1 NH1 C CT3
|
|
CC3161 NC2D1 CC2O1 CC331 2.50 2 180.0 ! "
|
|
CC331 NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT3 NH1 C CT3
|
|
CC331 NC2D1 CC2O1 CC331 2.50 2 180.0 ! "
|
|
CC2O1 NC2D1 CC311 CC331 0.50 1 180.0 ! og fit to IPAA
|
|
!CC2O1 NC2D1 CC3161 CC3162 0.50 1 180.0 ! og fit to IPAA
|
|
CC3162 CC3161 NC2D1 CC2O1 2.3678 1 0.00 ! ahaile_2019
|
|
CC3162 CC3161 NC2D1 CC2O1 0.6089 2 180.00 ! ahaile_2019
|
|
CC3162 CC3161 NC2D1 CC2O1 0.3671 3 180.00 ! ahaile_2019
|
|
CC3162 CC3161 NC2D1 CC2O1 0.0615 6 180.00 ! ahaile_2019
|
|
|
|
|
|
CC2O1 NC2D1 CC3161 CC3161 0.50 1 180.0 ! og fit to IPAA
|
|
!CC2O1 NC2D1 CC3161 CC3163 0.50 1 180.0 ! og fit to IPAA
|
|
CC3163 CC3161 NC2D1 CC2O1 0.8554 1 0.00 ! ahaile_2019
|
|
CC3163 CC3161 NC2D1 CC2O1 0.4464 2 0.00 ! ahaile_2019
|
|
CC3163 CC3161 NC2D1 CC2O1 0.8480 3 180.00 ! ahaile_2019
|
|
CC3163 CC3161 NC2D1 CC2O1 0.4053 6 180.00 ! ahaile_2019
|
|
|
|
|
|
|
|
! monosaccharide HCCH
|
|
HCA1 CC3161 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3162 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3163 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3263 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA2 CC3261 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC3163 CC321 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC3163 CC312 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC311C CC321D HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC311C CC321 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC311 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X
|
|
HCA1 CC3163 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X
|
|
HCA2 CC321 CC321 HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
HCA2 CC321C CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
HCA2 CC321D CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
HCA2 CC321 CC331 HCA3 0.16 3 0.0 ! par27 X CTL2 CTL3 X
|
|
! polyols HCCH
|
|
HCA1 CC312 CC322 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC312 CC312 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC312 CC2O4 HCR1 0.00 6 180.0 ! par22 X CT3 CD X
|
|
|
|
! pyranose HCOC
|
|
HCA1 CC3162 OC3C61 CC3163 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
HCA1 CC3162 OC3C61 CC3263 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A;erh transferred by analogy
|
|
HCA1 CC3163 OC3C61 CC3162 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
HCA1 CC3163 OC3C61 CC3062 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
HCA2 CC3263 OC3C61 CC3162 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A;erh transferred by analogy
|
|
HCA1 CC311 OC301 CC331 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC311 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A
|
|
CC301 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A
|
|
CC331 OC301 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC331 OC301 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC321 OC301 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC321C OC3C61 CC321C HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC321D OC3C61 CC321C HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC311D OC3C61 CC321C HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC321C OC3C61 CC321D HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC311C OC3C61 CC321D HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC321C OC3C61 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC321D OC3C61 CC311C HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC311C OC301 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC3161 OC301 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC311D OC302 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC3162 OC302 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC311D OC301 CC311C HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC3162 OC301 CC3161 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC321 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A
|
|
CC311D OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A
|
|
CC3162 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A
|
|
CC3162 OC301 CC321 HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC331 OC301 CC321 HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC33A
|
|
|
|
! monosaccharide HCCC
|
|
HCA1 CC3161 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3162 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3161 CC3163 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3161 CC3261 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3161 CC3263 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3163 CC312 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC312 CC312 CC322 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC312 CC3163 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3161 CC3162 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3163 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3163 CC312 CC312 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA2 CC3263 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC3161 CC3163 CC321 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3163 CC331 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3163 CC2O2 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
HCA1 CC3161 CC3261 CC3062 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA2 CC321 CC311C CC321C 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA2 CC321 CC3163 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA2 CC3261 CC3062 CC2O2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA2 CC3261 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA3 CC331 CC3163 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL3 X
|
|
CC2O2 CC311 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X
|
|
CC2O2 CC301 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X
|
|
! polyols HCCC
|
|
CC312 CC312 CC312 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC3163 CC312 CC312 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
CC312 CC312 CC322 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC322 CC312 CC322 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
! model compound HCCC
|
|
CC321C CC321C CC311C HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321C CC321C CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321D CC321C CC311C HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321 CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321C CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321C CC311C CC321D HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321D CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC331 CC311 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X
|
|
CC311C CC321C CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
CC311C CC321C CC321D HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
CC321 CC321 CC321 HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
CC331 CC321 CC321 HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
CC321C CC321C CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
CC321C CC321C CC321D HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
CC321D CC321C CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
CC311D CC321C CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X
|
|
CC321 CC321 CC331 HCA3 0.16 3 0.0 ! par27 X CTL2 CTL3 X
|
|
CC2O2 CC321 CC331 HCA3 0.16 3 0.0 ! par27 X CTL2 CTL3 X
|
|
|
|
! HNCC
|
|
HCP1 NC2D1 CC3161 CC3161 0.00 1 0.0 ! par22 H NH1 CT1 CT1
|
|
HCP1 NC2D1 CC3161 CC3162 0.00 1 0.0 ! par22 H NH1 CT1 CT1
|
|
HCP1 NC2D1 CC3161 CC3163 0.00 1 0.0 ! par22 H NH1 CT1 CT1
|
|
HCP1 NC2D1 CC311 CC331 0.00 1 0.00 ! par22 H NH1 CT1 CT3
|
|
HCP1 NC2D1 CC2O1 CC331 2.50 2 180.0 ! par22 H NH1 C CT3
|
|
|
|
! HNCH
|
|
HCP1 NC2D1 CC3161 HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 H
|
|
HCP1 NC2D1 CC311 HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 H
|
|
HCP1 NC2D1 CC331 HCA3 0.00 3 0.0 ! par22 HA CT3 NH1 H
|
|
|
|
! HNCO
|
|
HCP1 NC2D1 CC2O1 OC2D1 2.50 2 180.0 ! par22 O C NH1 H
|
|
|
|
! CNCH
|
|
CC2O1 NC2D1 CC3161 HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 C
|
|
CC2O1 NC2D1 CC311 HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 C
|
|
CC2O1 NC2D1 CC331 HCA3 0.00 3 0.0 ! par22 HA CT3 NH1 C
|
|
|
|
! polyols HOCC
|
|
CC312 CC322 OC311 HCP1 0.35 1 0.0 ! erh n=6 polyol
|
|
CC312 CC322 OC311 HCP1 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC322 OC311 HCP1 0.19 3 180.0 ! " C2-C1-O1-HO1
|
|
CC322 CC312 OC311 HCP1 0.35 1 0.0 ! erh n=6 polyol
|
|
CC322 CC312 OC311 HCP1 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC322 CC312 OC311 HCP1 0.19 3 180.0 ! " C1-C2-O2-HO2
|
|
CC312 CC312 OC311 HCP1 0.35 1 0.0 ! erh n=6 polyol
|
|
CC312 CC312 OC311 HCP1 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
|
|
CC312 CC312 OC311 HCP1 0.19 3 180.0 ! " C2-C3-O3-HO3
|
|
! model compound HOCC
|
|
CC2O2 CC301 OC311 HCP1 0.82 3 180.0 ! og amol mp2/ccpvtz
|
|
CC2O2 CC3062 OC311 HCP1 0.82 3 180.0 ! from CC2O2 CC301 OC311 HCP1
|
|
HCP1 OC311 CC301 CC331 0.24 3 0.0 ! og ethanol
|
|
HCP1 OC311 CC301 CC331 0.14 2 0.0 ! "
|
|
HCP1 OC311 CC301 CC331 1.13 1 0.0 ! "
|
|
HCP1 OC311M CC321 CC331 0.24 3 0.0 ! og ethanol
|
|
HCP1 OC311M CC321 CC331 0.14 2 0.0 ! "
|
|
HCP1 OC311M CC321 CC331 1.13 1 0.0 ! "
|
|
HCP1 OC311M CC311 CC331 0.24 3 0.0 ! og ethanol
|
|
HCP1 OC311M CC311 CC331 0.14 2 0.0 ! "
|
|
HCP1 OC311M CC311 CC331 1.13 1 0.0 ! "
|
|
HCP1M OC311M CC321 CC321 0.40 1 180.0 ! og ethylene glycol combo_star
|
|
HCP1M OC311M CC321 CC321 0.01 2 0.0 ! " *** NOT suitable for
|
|
HCP1M OC311M CC321 CC321 0.26 3 0.0 ! " *** HO-C-C-C- type alcohols
|
|
|
|
! model compound OCOC
|
|
OC311 CC301 OC301 CC331 0.41 1 180.0 ! from
|
|
OC311 CC301 OC301 CC331 0.89 2 0.0 ! " CC3163 OC3C61 CC3162 OC311
|
|
OC311 CC301 OC301 CC331 0.05 3 0.0 ! "
|
|
CC321C OC3C61 CC311D OC301 0.62 1 0.0 ! og OMeTHP compounds 2 and 3
|
|
CC321C OC3C61 CC311D OC301 1.54 2 0.0 ! " MCSA fit
|
|
CC321C OC3C61 CC311D OC301 0.48 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC321C OC3C61 CC311D OC302 0.62 1 0.0 ! og OMeTHP compounds 2 and 3
|
|
CC321C OC3C61 CC311D OC302 1.54 2 0.0 ! " MCSA fit
|
|
CC321C OC3C61 CC311D OC302 0.48 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3163 OC3C61 CC3162 OC301 0.41 1 180.0 ! og from
|
|
CC3163 OC3C61 CC3162 OC301 0.89 2 0.0 ! " CC3163 OC3C61 CC3162 OC311
|
|
CC3163 OC3C61 CC3162 OC301 0.05 3 0.0 ! "
|
|
CC3163 OC3C61 CC3162 OC302 0.41 1 180.0 ! og from
|
|
CC3163 OC3C61 CC3162 OC302 0.89 2 0.0 ! " CC3163 OC3C61 CC3162 OC311
|
|
CC3163 OC3C61 CC3162 OC302 0.05 3 0.0 ! "
|
|
CC331 OC301 CC311D OC3C61 0.14 1 0.0 ! og OMeTHP compounds 2 and 3
|
|
CC331 OC301 CC311D OC3C61 0.97 2 0.0 ! " MCSA fit
|
|
CC331 OC301 CC311D OC3C61 0.11 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC331 OC301 CC3162 OC3C61 0.14 1 0.0 ! og OMeTHP compounds 2 and 3
|
|
CC331 OC301 CC3162 OC3C61 0.97 2 0.0 ! " MCSA fit
|
|
CC331 OC301 CC3162 OC3C61 0.11 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC321 OC301 CC3162 OC3C61 0.14 1 0.0 ! og OMeTHP compounds 2 and 3
|
|
CC321 OC301 CC3162 OC3C61 0.97 2 0.0 ! " MCSA fit
|
|
CC321 OC301 CC3162 OC3C61 0.11 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC311D OC302 CC311D OC3C61 0.53 1 0.0 ! og THP-1-O-1-THP
|
|
CC311D OC302 CC311D OC3C61 0.74 2 0.0 ! " MCSA fit
|
|
CC311D OC302 CC311D OC3C61 0.16 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3162 OC302 CC3162 OC3C61 0.53 1 0.0 ! og THP-1-O-1-THP
|
|
CC3162 OC302 CC3162 OC3C61 0.74 2 0.0 ! " MCSA fit
|
|
CC3162 OC302 CC3162 OC3C61 0.16 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC311C OC301 CC311D OC3C61 0.05 1 180.0 ! og THP-1-O-2-CYHX
|
|
CC311C OC301 CC311D OC3C61 0.91 2 0.0 ! " MCSA fit
|
|
CC311C OC301 CC311D OC3C61 1.27 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 OC301 CC3162 OC3C61 0.05 1 180.0 ! og THP-1-O-2-CYHX
|
|
CC3161 OC301 CC3162 OC3C61 0.91 2 0.0 ! " MCSA fit
|
|
CC3161 OC301 CC3162 OC3C61 1.27 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
! HOCO
|
|
HCP1 OC311 CC301 OC301 1.55 1 0.0 !from HCP1 OC311 CC3162 OC3C61
|
|
HCP1 OC311 CC301 OC301 1.17 2 0.0 ! "
|
|
HCP1 OC311 CC301 OC301 1.07 3 0.0 ! "
|
|
|
|
|
|
! og and sng automated fitting of monosaccahride energies
|
|
! RMSE of 1.68 kcal/mol for 1860 hexopyranose MP2/cc-pVTZ//MP2/6-31G(d) energies
|
|
!
|
|
CC3163 CC321 OC311 HCP1 0.29 1 0.0
|
|
CC3163 CC321 OC311 HCP1 0.62 2 0.0
|
|
CC3163 CC321 OC311 HCP1 0.05 3 0.0
|
|
CC3161 CC3162 OC311 HCP1 0.29 1 0.0
|
|
CC3161 CC3162 OC311 HCP1 0.62 2 0.0
|
|
CC3161 CC3162 OC311 HCP1 0.05 3 0.0
|
|
HCP1 OC311 CC3162 OC3C61 1.55 1 0.0
|
|
HCP1 OC311 CC3162 OC3C61 1.17 2 0.0
|
|
HCP1 OC311 CC3162 OC3C61 1.07 3 0.0
|
|
CC3162 CC3161 OC311 HCP1 0.29 1 0.0
|
|
CC3162 CC3161 OC311 HCP1 0.62 2 0.0
|
|
CC3162 CC3161 OC311 HCP1 0.05 3 0.0
|
|
CC3161 CC3161 OC311 HCP1 0.29 1 0.0
|
|
CC3161 CC3161 OC311 HCP1 0.62 2 0.0
|
|
CC3161 CC3161 OC311 HCP1 0.05 3 0.0
|
|
CC3163 CC3161 OC311 HCP1 0.29 1 0.0
|
|
CC3163 CC3161 OC311 HCP1 0.62 2 0.0
|
|
CC3163 CC3161 OC311 HCP1 0.05 3 0.0
|
|
OC311 CC3161 CC3162 OC3C61 2.75 1 180.0
|
|
OC311 CC3161 CC3162 OC3C61 0.26 2 180.0
|
|
OC311 CC3161 CC3162 OC3C61 0.10 3 0.0
|
|
CC3163 OC3C61 CC3162 OC311 0.41 1 180.0
|
|
CC3163 OC3C61 CC3162 OC311 0.89 2 0.0
|
|
CC3163 OC3C61 CC3162 OC311 0.05 3 0.0
|
|
OC311 CC3161 CC3163 OC3C61 1.36 1 180.0
|
|
OC311 CC3161 CC3163 OC3C61 0.16 2 0.0
|
|
OC311 CC3161 CC3163 OC3C61 1.01 3 0.0
|
|
OC311 CC321 CC3163 OC3C61 0.75 1 180.0
|
|
OC311 CC321 CC3163 OC3C61 0.17 2 0.0
|
|
OC311 CC321 CC3163 OC3C61 0.25 3 180.0 ! og empirical lower barrier by 1.5 kcal
|
|
|
|
! og transferred by analogy from above for ne5ac
|
|
CC3163 OC3C61 CC3062 OC311 0.41 1 180.0 !from CC3163 OC3C61 CC3162 OC311
|
|
CC3163 OC3C61 CC3062 OC311 0.89 2 0.0 ! "
|
|
CC3163 OC3C61 CC3062 OC311 0.05 3 0.0 ! "
|
|
HCP1 OC311 CC3062 OC3C61 1.55 1 0.0 ! from HCP1 OC311 CC3162 OC3C61
|
|
HCP1 OC311 CC3062 OC3C61 1.17 2 0.0 ! "
|
|
HCP1 OC311 CC3062 OC3C61 1.07 3 0.0 ! "
|
|
CC3261 CC3062 OC311 HCP1 0.29 1 0.0 ! from CC3161 CC3162 OC311 HCP1
|
|
CC3261 CC3062 OC311 HCP1 0.62 2 0.0 ! "
|
|
CC3261 CC3062 OC311 HCP1 0.05 3 0.0 ! "
|
|
CC3163 CC312 OC311 HCP1 0.29 1 0.0 ! from CC3163 CC321 OC311 HCP1
|
|
CC3163 CC312 OC311 HCP1 0.62 2 0.0 ! "
|
|
CC3163 CC312 OC311 HCP1 0.05 3 0.0 !
|
|
OC311 CC312 CC3163 OC3C61 0.75 1 180.0 ! from OC311 CC321 CC3163 OC3C61
|
|
OC311 CC312 CC3163 OC3C61 0.17 2 0.0 ! "
|
|
OC311 CC312 CC3163 OC3C61 0.25 3 180.0 ! "
|
|
CC3261 CC3161 OC311 HCP1 0.29 1 0.0 ! from CC3161 CC3161 OC311 HCP1
|
|
CC3261 CC3161 OC311 HCP1 0.62 2 0.0 ! "
|
|
CC3261 CC3161 OC311 HCP1 0.05 3 0.0 ! "
|
|
|
|
! og transferred from above by analogy for xyl
|
|
CC3263 CC3161 OC311 HCP1 0.29 1 0.0
|
|
CC3263 CC3161 OC311 HCP1 0.62 2 0.0
|
|
CC3263 CC3161 OC311 HCP1 0.05 3 0.0
|
|
CC3263 OC3C61 CC3162 OC311 0.41 1 180.0
|
|
CC3263 OC3C61 CC3162 OC311 0.89 2 0.0
|
|
CC3263 OC3C61 CC3162 OC311 0.05 3 0.0
|
|
OC311 CC3161 CC3263 OC3C61 1.36 1 180.0
|
|
OC311 CC3161 CC3263 OC3C61 0.16 2 0.0
|
|
OC311 CC3161 CC3263 OC3C61 1.01 3 0.0
|
|
|
|
! og transferred from hexopyranose disac by analogy for ne5ac
|
|
CC3161 CC3161 OC301 CC3062 0.13 1 180.0 !from CC3161 CC3161 OC301 CC3162
|
|
CC3161 CC3161 OC301 CC3062 0.25 2 180.0 ! "
|
|
CC3161 CC3161 OC301 CC3062 0.06 3 180.0 ! "
|
|
|
|
CC3161 OC301 CC3062 OC3C61 0.05 1 180.0 !from CC3161 OC301 CC3162 OC3C61
|
|
CC3161 OC301 CC3062 OC3C61 0.91 2 0.0 ! "
|
|
CC3161 OC301 CC3062 OC3C61 1.27 3 180.0 ! "
|
|
|
|
CC3261 CC3062 OC301 CC3161 0.41 1 180.0 !from CC3161 CC3162 OC301 CC3161
|
|
CC3261 CC3062 OC301 CC3161 0.66 2 180.0 ! "
|
|
CC3261 CC3062 OC301 CC3161 1.60 3 0.0 ! "
|
|
|
|
CC3161 OC301 CC3062 CC2O2 0.284 3 0.0 !from CC3161 OC301 CC3162 HCA1
|
|
|
|
CC3062 OC301 CC3161 HCA1 0.284 3 0.0 !from CC3162 OC301 CC3161 HCA1
|
|
|
|
OC301 CC3062 CC2O2 OC2D2 0.64 2 180.0 !from OC301 CC301 CC2O2 OC2D2
|
|
|
|
CC3163 OC3C61 CC3062 OC301 0.41 1 180.0 !from CC3163 OC3C61 CC3162 OC301
|
|
CC3163 OC3C61 CC3062 OC301 0.89 2 0.0 ! "
|
|
CC3163 OC3C61 CC3062 OC301 0.05 3 0.0 ! "
|
|
|
|
HCA2 CC3261 CC3062 OC301 0.20 3 0.0 !from HCA1 CC3161 CC3162 OC301
|
|
|
|
CC3161 CC3261 CC3062 OC301 0.20 3 0.0 !from CC3161 CC3161 CC3162 OC301
|
|
|
|
OC301 CC3161 CC3161 OC301 0.59 1 180.0 !from OC301 CC3161 CC3162 OC301
|
|
OC301 CC3161 CC3161 OC301 1.16 2 0.0 ! "
|
|
|
|
! pram transferred from hexopyranose disac for xyl
|
|
CC3263 CC3161 OC301 CC3162 0.13 1 180.0 ! from CC3163 CC3161 OC301 CC3162
|
|
CC3263 CC3161 OC301 CC3162 0.25 2 180.0 ! "
|
|
CC3263 CC3161 OC301 CC3162 0.06 3 180.0 ! "
|
|
|
|
OC301 CC3161 CC3263 HCA2 0.20 3 0.0 ! from OC301 CC3161 CC3163 HCA1
|
|
|
|
OC301 CC3161 CC3263 OC3C61 1.36 1 180.0 ! from OC301 CC3161 CC3163 OC3C61
|
|
OC301 CC3161 CC3263 OC3C61 0.16 2 0.0 ! "
|
|
OC301 CC3161 CC3263 OC3C61 1.01 3 0.0 ! "
|
|
|
|
CC3263 OC3C61 CC3162 OC301 0.41 1 180.0 ! from CC3163 OC3C61 CC3162 OC301
|
|
CC3263 OC3C61 CC3162 OC301 0.89 2 0.0 ! "
|
|
CC3263 OC3C61 CC3162 OC301 0.05 3 0.0 ! "
|
|
|
|
|
|
!! THF parameters for furanoses; viv, added by erh
|
|
HCA2C2 CC322C CC322C HCA2C2 0.19 3 0.0 !alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf, viv
|
|
CC322C CC322C CC322C HCA2C2 0.19 3 0.0 !alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf, viv
|
|
OC3C5M CC322C CC322C HCA2C2 0.19 3 0.0 ! alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf viv
|
|
CC322C CC322C CC322C CC322C 0.41 3 180.0 !cpen viv 10/4/05 !from CCP2-CCP2-CCP2-CCP2 THF, 05/30/06, viv
|
|
HCA2C2 CC322C OC3C5M CC322C 0.30 3 0.0 ! THF, 05/30/06, viv
|
|
OC3C5M CC322C CC322C CC322C 0.00 3 0.0 ! THF, 05/30/06, viv
|
|
CC322C CC322C OC3C5M CC322C 0.50 3 0.0 ! THF, 05/30/06, viv
|
|
! THF w/Methyl
|
|
! erh added and corrected for atom type, giving better pure solvent results 7/08
|
|
CC331 CC312C CC312C CC331 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
CC331 CC312C CC322C CC322C 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
CC331 CC312C CC322C HCA2C2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
HCA1C2 CC312C CC331 HCA3 0.20 3 0.0 ! par22 X CT1 CT3 X
|
|
CC322C CC312C CC331 HCA3 0.20 3 0.0 ! par22 X CT1 CT3 X
|
|
OC3C5M CC312C CC331 HCA3 0.20 3 0.0 ! par22 X CT1 CT3 X
|
|
HCA1C2 CC312C CC322C HCA2C2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
CC322C CC312C CC322C HCA2C2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
CC322C CC322C CC312C HCA1C2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
OC3C5M CC312C CC322C HCA2C2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
CC312C CC322C CC322C HCA2C2 0.19 3 0.0 ! alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf, viv
|
|
CC312C CC322C CC322C CC322C 0.41 3 180.0 ! cpen viv 10/4/05 !from CCP2-CCP2-CCP2-CCP2 THF, 05/30/06, viv;
|
|
CC322C CC312C CC322C CC322C 0.41 3 180.0 ! cpen viv 10/4/05 !from CCP2-CCP2-CCP2-CCP2 THF, 05/30/06, viv;
|
|
HCA2C2 CC322C OC3C5M CC312C 0.30 3 0.0 ! THF, 05/30/06, viv; erh 7/08
|
|
HCA1C2 CC312C OC3C5M CC322C 0.30 3 0.0 ! THF, 05/30/06, viv; erh 7/08
|
|
OC3C5M CC312C CC322C CC322C 0.00 3 0.0 ! THF, 05/30/06, viv; erh 7/08
|
|
CC322C CC312C OC3C5M CC322C 0.50 3 0.0 ! THF, 05/30/06, viv; erh 7/08
|
|
CC322C CC322C OC3C5M CC312C 0.50 3 0.0 ! THF, 05/30/06, viv; erh 7/08
|
|
CC331 CC312C OC3C5M CC322C 0.30 3 0.0 ! THF, 05/30/06, viv ! from TF2M viv
|
|
!
|
|
|
|
! OMe-THF param for omef patch
|
|
CC312C OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
HCA1C2 CC312C OC301 CC331 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
OC301 CC312C CC322C HCA2C2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC322C CC322C CC312C OC301 0.20 3 0.0 ! par27 X CTL2 CTL1 X
|
|
OC301 CC312C OC3C5M CC322C 0.30 3 0.0 ! THF, 05/30/06, viv
|
|
|
|
CC322C CC312C OC301 CC331 0.21 1 180.0 ! erh OMeTHF patch for model THF
|
|
CC322C CC312C OC301 CC331 0.34 2 180.0 ! " MCSA fit
|
|
CC322C CC312C OC301 CC331 0.74 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC331 OC301 CC312C OC3C5M 0.08 1 0.0 ! erh OMeTHF patch for model THF
|
|
CC331 OC301 CC312C OC3C5M 0.76 2 0.0 ! " MCSA fit
|
|
CC331 OC301 CC312C OC3C5M 1.18 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
! monosaccharide furanoses; erh modified 10/25/07!!
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
! OCOH
|
|
OC3C51 CC3152 OC311 HCP1 1.17 1 0.0 ! erh aldopentose monosac
|
|
OC3C51 CC3152 OC311 HCP1 0.85 2 0.0 ! " MCSA fit
|
|
OC3C51 CC3152 OC311 HCP1 0.37 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC3C51 CC3051 OC311 HCP1 0.90 1 0.0 ! erh ketopentose monosac
|
|
OC3C51 CC3051 OC311 HCP1 1.14 2 0.0 ! " MCSA fit
|
|
OC3C51 CC3051 OC311 HCP1 0.11 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
! OCCH
|
|
OC3C51 CC3152 CC3251 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
OC3C51 CC3051 CC3251 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
OC3C51 CC3152 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
OC3C51 CC3051 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
OC3C51 CC3153 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
OC3C51 CC3153 CC321 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
OC3C51 CC3152 CC321 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
OC3C51 CC3051 CC321 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
OC311 CC3152 CC3251 HCA2 0.14 3 0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311
|
|
OC311 CC3051 CC3251 HCA2 0.14 3 0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311
|
|
OC311 CC3051 CC321 HCA2 0.14 3 0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311; erh 3/08
|
|
OC311 CC3151 CC3251 HCA2 0.14 3 0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311
|
|
OC311 CC3151 CC3153 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3163 CC3161 OC311
|
|
OC311 CC3151 CC3152 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3162 CC3161 OC311
|
|
OC311 CC3151 CC3151 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3161 CC3161 OC311
|
|
OC311 CC3152 CC3151 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3161 CC3162 OC311
|
|
OC311 CC3051 CC3151 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3161 CC3162 OC311
|
|
OC311 CC321 CC3153 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3163 CC321 OC311
|
|
|
|
! OCCO
|
|
OC3C51 CC3153 CC3151 OC311 0.14 1 0.0 ! erh aldopentose monosac
|
|
OC3C51 CC3153 CC3151 OC311 0.70 2 0.0 ! " MCSA fit
|
|
OC3C51 CC3153 CC3151 OC311 0.18 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC3C51 CC3152 CC3151 OC311 1.26 1 180.0 ! erh aldopentose monosac
|
|
OC3C51 CC3152 CC3151 OC311 1.27 2 0.0 ! " MCSA fit
|
|
OC3C51 CC3152 CC3151 OC311 0.53 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC3C51 CC3051 CC3151 OC311 0.32 1 180.0 ! erh ketopentose monosac
|
|
OC3C51 CC3051 CC3151 OC311 0.65 2 180.0 ! " MCSA fit
|
|
OC3C51 CC3051 CC3151 OC311 2.62 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC3C51 CC3153 CC321 OC311 1.50 1 180.0 ! erh aldopentose monosac
|
|
OC3C51 CC3153 CC321 OC311 0.58 2 0.0 ! " MCSA fit
|
|
OC3C51 CC3153 CC321 OC311 0.54 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC3C51 CC3051 CC321 OC311 0.52 1 0.0 ! erh ketopentose monosac
|
|
OC3C51 CC3051 CC321 OC311 1.16 2 180.0 ! " MCSA fit
|
|
OC3C51 CC3051 CC321 OC311 0.33 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC311 CC3152 CC3151 OC311 2.87 1 180.0 ! erh aldopentose monosac
|
|
OC311 CC3152 CC3151 OC311 0.03 2 0.0 ! " MCSA fit
|
|
OC311 CC3152 CC3151 OC311 0.23 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC311 CC3051 CC3151 OC311 0.12 1 180.0 ! erh ketopentose monosac
|
|
OC311 CC3051 CC3151 OC311 1.87 2 180.0 ! " MCSA fit
|
|
OC311 CC3051 CC3151 OC311 1.64 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC311 CC3151 CC3151 OC311 2.87 1 180.0 ! erh aldopentose monosac
|
|
OC311 CC3151 CC3151 OC311 0.03 2 0.0 ! " MCSA fit
|
|
OC311 CC3151 CC3151 OC311 0.23 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC311 CC3051 CC321 OC311 0.07 1 0.0 ! erh ketopentose monosac
|
|
OC311 CC3051 CC321 OC311 1.99 2 180.0 ! " MCSA fit
|
|
OC311 CC3051 CC321 OC311 1.72 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
! OCOC
|
|
OC311 CC3152 OC3C51 CC3153 0.76 1 180.0 ! erh aldopentose monosac
|
|
OC311 CC3152 OC3C51 CC3153 1.25 2 0.0 ! " MCSA fit
|
|
OC311 CC3152 OC3C51 CC3153 0.48 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC311 CC3051 OC3C51 CC3153 0.19 1 180.0 ! erh ketopentose monosac
|
|
OC311 CC3051 OC3C51 CC3153 2.85 2 180.0 ! " MCSA fit
|
|
OC311 CC3051 OC3C51 CC3153 0.86 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
! CCCC
|
|
CC3152 CC3251 CC3151 CC3153 1.83 3 0.0 ! erh deoxy aldopentose MCSA fit
|
|
CC3051 CC3251 CC3151 CC3153 1.83 3 0.0 ! erh xfer from deoxyaldopentose
|
|
CC3152 CC3151 CC3151 CC3153 0.64 3 180.0 ! erh aldopentose MCSA fit
|
|
CC3051 CC3151 CC3151 CC3153 2.37 3 0.0 ! erh ketopentose MCSA fit
|
|
CC3251 CC3151 CC3153 CC321 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
CC3151 CC3151 CC3153 CC321 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
CC3151 CC3151 CC3051 CC321 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
|
|
! CCCO
|
|
CC3152 CC3251 CC3151 OC311 0.39 1 0.0 ! erh deoxy aldopentose monosac
|
|
CC3152 CC3251 CC3151 OC311 1.20 2 0.0 ! " MCSA fit
|
|
CC3152 CC3251 CC3151 OC311 1.42 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3051 CC3251 CC3151 OC311 0.39 1 0.0 ! erh deoxy aldopentose monosac
|
|
CC3051 CC3251 CC3151 OC311 1.20 2 0.0 ! " transferred
|
|
CC3051 CC3251 CC3151 OC311 1.42 3 180.0 ! "
|
|
|
|
CC3153 CC3151 CC3151 OC311 0.01 1 180.0 ! erh aldopentose monosac
|
|
CC3153 CC3151 CC3151 OC311 0.72 2 0.0 ! " MCSA fit
|
|
CC3153 CC3151 CC3151 OC311 0.73 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3152 CC3151 CC3151 OC311 0.81 1 180.0 ! erh aldopentose monosac
|
|
CC3152 CC3151 CC3151 OC311 1.07 2 0.0 ! " MCSA fit
|
|
CC3152 CC3151 CC3151 OC311 0.11 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3051 CC3151 CC3151 OC311 2.07 1 0.0 ! erh ketopentose monosac
|
|
CC3051 CC3151 CC3151 OC311 2.13 2 0.0 ! " MCSA fit
|
|
CC3051 CC3151 CC3151 OC311 2.71 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3251 CC3152 OC311 0.56 1 180.0 ! erh deoxy aldopentose monosac
|
|
CC3151 CC3251 CC3152 OC311 0.30 2 180.0 ! " MCSA fit
|
|
CC3151 CC3251 CC3152 OC311 0.35 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3251 CC3051 OC311 0.56 1 180.0 ! erh deoxy aldopentose monosac
|
|
CC3151 CC3251 CC3051 OC311 0.30 2 180.0 ! " transferred
|
|
CC3151 CC3251 CC3051 OC311 0.35 3 180.0 ! "
|
|
|
|
CC3151 CC3151 CC3152 OC311 0.11 1 180.0 ! erh aldopentose monosac
|
|
CC3151 CC3151 CC3152 OC311 0.66 2 0.0 ! " MCSA fit
|
|
CC3151 CC3151 CC3152 OC311 0.02 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3151 CC3051 OC311 2.23 1 0.0 ! erh ketopentose monosac
|
|
CC3151 CC3151 CC3051 OC311 3.00 2 0.0 ! " MCSA fit
|
|
CC3151 CC3151 CC3051 OC311 0.88 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3153 CC321 OC311 0.01 1 0.0 ! erh aldopentose monosac
|
|
CC3151 CC3153 CC321 OC311 0.14 2 0.0 ! " MCSA fit
|
|
CC3151 CC3153 CC321 OC311 0.70 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3051 CC321 OC311 1.59 1 0.0 ! erh ketopentose monosac
|
|
CC3151 CC3051 CC321 OC311 0.95 2 180.0 ! " MCSA fit
|
|
CC3151 CC3051 CC321 OC311 1.95 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC321 CC3153 CC3151 OC311 0.76 1 180.0 ! erh aldopentose monosac
|
|
CC321 CC3153 CC3151 OC311 0.40 2 180.0 ! " MCSA fit
|
|
CC321 CC3153 CC3151 OC311 0.40 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC321 CC3051 CC3151 OC311 0.94 1 0.0 ! erh ketopentose monosac
|
|
CC321 CC3051 CC3151 OC311 1.59 2 180.0 ! " MCSA fit
|
|
CC321 CC3051 CC3151 OC311 0.84 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3151 CC3153 OC3C51 1.24 3 0.0 ! erh aldopentose monosac MCSA
|
|
CC3151 CC3151 CC3152 OC3C51 1.24 3 0.0 ! erh aldopentose monosac MCSA
|
|
|
|
CC3251 CC3151 CC3153 OC3C51 0.94 3 0.0 ! erh deoxy aldopentose MCSA
|
|
CC3151 CC3251 CC3152 OC3C51 0.94 3 0.0 ! erh deoxy aldopentose MCSA
|
|
CC3151 CC3251 CC3051 OC3C51 0.94 3 0.0 ! erh deoxy aldopentose transfer
|
|
CC3151 CC3151 CC3051 OC3C51 0.62 3 0.0 ! erh ketopentose monosac MCSA
|
|
|
|
! CCOH
|
|
CC3251 CC3152 OC311 HCP1 0.59 1 0.0 ! erh deoxy aldopentose monosac
|
|
CC3251 CC3152 OC311 HCP1 0.38 2 0.0 ! " MCSA fit
|
|
CC3251 CC3152 OC311 HCP1 0.13 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3251 CC3051 OC311 HCP1 0.59 1 0.0 ! erh deoxy aldopentose monosac
|
|
CC3251 CC3051 OC311 HCP1 0.38 2 0.0 ! " transferred
|
|
CC3251 CC3051 OC311 HCP1 0.13 3 0.0 ! "
|
|
|
|
CC321 CC3051 OC311 HCP1 0.40 1 180.0 ! erh ketopentose monosac
|
|
CC321 CC3051 OC311 HCP1 0.48 2 0.0 ! " MCSA fit
|
|
CC321 CC3051 OC311 HCP1 0.19 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3152 OC311 HCP1 0.29 1 0.0 ! erh aldopentose monosac
|
|
CC3151 CC3152 OC311 HCP1 0.55 2 0.0 ! " MCSA fit
|
|
CC3151 CC3152 OC311 HCP1 0.08 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3051 OC311 HCP1 0.40 1 180.0 ! erh ketopentose monosac
|
|
CC3151 CC3051 OC311 HCP1 0.48 2 0.0 ! " MCSA fit
|
|
CC3151 CC3051 OC311 HCP1 0.19 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3151 OC311 HCP1 0.29 1 0.0 ! erh aldopentose monosac
|
|
CC3151 CC3151 OC311 HCP1 0.55 2 0.0 ! " MCSA fit
|
|
CC3151 CC3151 OC311 HCP1 0.08 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3152 CC3151 OC311 HCP1 0.29 1 0.0 ! erh aldopentose monosac
|
|
CC3152 CC3151 OC311 HCP1 0.55 2 0.0 ! " MCSA fit
|
|
CC3152 CC3151 OC311 HCP1 0.08 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3051 CC3151 OC311 HCP1 0.40 1 180.0 ! erh ketopentose monosac
|
|
CC3051 CC3151 OC311 HCP1 0.48 2 0.0 ! " MCSA fit
|
|
CC3051 CC3151 OC311 HCP1 0.19 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3251 CC3151 OC311 HCP1 0.59 1 0.0 ! erh deoxy aldopentose monosac
|
|
CC3251 CC3151 OC311 HCP1 0.38 2 0.0 ! " MCSA fit
|
|
CC3251 CC3151 OC311 HCP1 0.13 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3153 CC3151 OC311 HCP1 0.29 1 0.0 ! erh aldopentose monosac
|
|
CC3153 CC3151 OC311 HCP1 0.55 2 0.0 ! " MCSA fit
|
|
CC3153 CC3151 OC311 HCP1 0.08 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3153 CC321 OC311 HCP1 0.12 1 0.0 ! erh aldopentose monosac
|
|
CC3153 CC321 OC311 HCP1 0.42 2 0.0 ! " MCSA fit
|
|
CC3153 CC321 OC311 HCP1 0.29 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3051 CC321 OC311 HCP1 0.40 1 180.0 ! erh ketopentose monosac
|
|
CC3051 CC321 OC311 HCP1 0.48 2 0.0 ! " MCSA fit
|
|
CC3051 CC321 OC311 HCP1 0.19 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
|
|
! CCCH
|
|
CC3152 CC3251 CC3151 HCA1 0.20 3 0.0 ! par22 X CT2 CT1 X
|
|
CC3051 CC3251 CC3151 HCA1 0.20 3 0.0 ! par22 X CT2 CT1 X
|
|
CC3151 CC3251 CC3152 HCA1 0.20 3 0.0 ! par22 X CT2 CT1 X
|
|
CC3151 CC3151 CC3152 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
CC3151 CC3151 CC3153 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
CC3151 CC3153 CC321 HCA2 0.20 3 0.0 ! par22 X CT2 CT1 X
|
|
CC3151 CC3152 CC321 HCA2 0.20 3 0.0 ! par22 X CT2 CT1 X erh 3/08
|
|
CC3151 CC3051 CC321 HCA2 0.20 3 0.0 ! par22 X CT2 CT1 X erh 3/08
|
|
CC3153 CC3151 CC3251 HCA2 0.20 3 0.0 ! par22 X CT2 CT1 X
|
|
CC3153 CC3151 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
CC3152 CC3151 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
CC3051 CC3151 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
CC321 CC3153 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
CC321 CC3152 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X erh3/08
|
|
CC321 CC3051 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X erh3/08
|
|
CC3251 CC3151 CC3153 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
|
|
! COCC
|
|
CC3152 OC3C51 CC3153 CC3151 1.00 3 0.0 ! erh aldopentose MCSA
|
|
CC3153 OC3C51 CC3152 CC3151 1.00 3 0.0 ! erh aldopentose MCSA
|
|
CC3153 OC3C51 CC3152 CC3251 0.45 3 0.0 ! erh deoxy aldopentose MCSA
|
|
CC3153 OC3C51 CC3051 CC3151 0.61 3 0.0 ! erh ketopentose MCSA
|
|
CC3153 OC3C51 CC3051 CC3251 0.61 3 0.0 ! erh from ketopentose
|
|
CC3051 OC3C51 CC3153 CC3151 0.43 3 0.0 ! erh ketopentose MCSA
|
|
CC3152 OC3C51 CC3153 CC321 0.30 3 0.0 ! TF2M par_carb CC331C CC322C OC3C5M CC322C
|
|
|
|
CC3051 OC3C51 CC3153 CC321 2.58 1 0.0 ! erh ketopentose monosac
|
|
CC3051 OC3C51 CC3153 CC321 0.24 2 180.0 ! " MCSA fit
|
|
CC3051 OC3C51 CC3153 CC321 0.36 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3153 OC3C51 CC3051 CC321 0.24 1 0.0 ! erh ketopentose monosac
|
|
CC3153 OC3C51 CC3051 CC321 3.00 2 180.0 ! " MCSA fit
|
|
CC3153 OC3C51 CC3051 CC321 1.38 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
! COCH
|
|
CC3152 OC3C51 CC3153 HCA1 0.30 3 0.0 ! THF par_carb HCA2C2 CC322C OC3C5M CC322C
|
|
CC3051 OC3C51 CC3153 HCA1 0.30 3 0.0 ! THF par_carb HCA2C2 CC322C OC3C5M CC322C
|
|
CC3153 OC3C51 CC3152 HCA1 0.30 3 0.0 ! THF par_carb HCA2C2 CC322C OC3C5M CC322C
|
|
|
|
! HCCH
|
|
HCA1 CC3152 CC3251 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
HCA2 CC3251 CC3151 HCA1 0.20 3 0.0 ! par22 X CT2 CT1 X
|
|
HCA1 CC3151 CC3153 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
HCA1 CC3151 CC3152 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
HCA1 CC3151 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X
|
|
HCA1 CC3153 CC321 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X
|
|
|
|
! HOCH
|
|
HCP1 OC311 CC3152 HCA1 0.18 3 0.0 ! methanol par_carb HCP1 OC311 CC3162 HCA1
|
|
HCP1 OC311 CC3151 HCA1 0.18 3 0.0 ! methanol par_carb HCP1 OC311 CC3161 HCA1
|
|
|
|
! OMe-furanose param for fomea/b patch
|
|
|
|
OC301 CC3152 CC3151 OC311 2.87 1 180.0 ! erh aldopentose monosac
|
|
OC301 CC3152 CC3151 OC311 0.03 2 0.0 ! " MCSA fit
|
|
OC301 CC3152 CC3151 OC311 0.23 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3152 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
HCA1 CC3152 OC301 CC331 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
OC301 CC3152 CC3151 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
|
|
CC3151 CC3151 CC3152 OC301 0.11 1 180.0 ! erh aldopentose monosac
|
|
CC3151 CC3151 CC3152 OC301 0.66 2 0.0 ! " MCSA fit
|
|
CC3151 CC3151 CC3152 OC301 0.02 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3151 CC3051 OC301 2.23 1 0.0 ! erh ketopentose monosac
|
|
CC3151 CC3151 CC3051 OC301 3.00 2 0.0 ! " MCSA fit
|
|
CC3151 CC3151 CC3051 OC301 0.88 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC301 CC3152 OC3C51 CC3153 0.76 1 180.0 ! erh aldopentose monosac
|
|
OC301 CC3152 OC3C51 CC3153 1.25 2 0.0 ! " MCSA fit
|
|
OC301 CC3152 OC3C51 CC3153 0.48 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3153 OC3C51 CC3051 OC301 0.19 1 180.0 ! erh ketopentose monosac
|
|
CC3153 OC3C51 CC3051 OC301 2.85 2 180.0 ! " MCSA fit
|
|
CC3153 OC3C51 CC3051 OC301 0.86 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3151 CC3152 OC301 CC331 0.21 1 180.0 ! erh OMeTHF patch for model THF
|
|
CC3151 CC3152 OC301 CC331 0.34 2 180.0 ! " MCSA fit
|
|
CC3151 CC3152 OC301 CC331 0.74 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC331 OC301 CC3152 OC3C51 0.08 1 0.0 ! erh OMeTHF patch for model THF
|
|
CC331 OC301 CC3152 OC3C51 0.76 2 0.0 ! " MCSA fit
|
|
CC331 OC301 CC3152 OC3C51 1.18 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
!***********************end of furanose****************************************
|
|
!Added by sai for modelling phosphate
|
|
|
|
CC321D CC311D OC30P PC 0.02 3 180.0
|
|
CC3161 CC3162 OC30P PC 0.02 3 180.0
|
|
CC3161 CC3161 OC30P PC 0.02 3 180.0
|
|
CC321C CC311D OC30P PC 0.02 3 180.0
|
|
CC311D CC311D OC30P PC 0.02 3 180.0
|
|
HCA1 CC311D OC30P PC 0.284 3 0.0 ! dmp,eps, H-C3'-O3'-P || from the par_all27_na.prm
|
|
HCA1 CC3161 OC30P PC 0.284 3 0.0 ! dmp,eps, H-C3'-O3'-P || from the par_all27_na.prm
|
|
HCA1 CC3162 OC30P PC 0.284 3 0.0 ! dmp,eps, H-C3'-O3'-P || from the par_all27_na.prm
|
|
|
|
OC3C61 CC311D OC30P PC 0.38 2 0.0
|
|
OC3C61 CC311D OC30P PC 0.41 3 180.0
|
|
OC3C61 CC3162 OC30P PC 0.38 2 0.0
|
|
OC3C61 CC3162 OC30P PC 0.41 3 180.0
|
|
|
|
HCA1 CC311D CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA2 CC321D CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
OC3C61 CC311D CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
OC3C61 CC321D CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321D CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321C CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2
|
|
CC311D CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321C CC311D CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321C CC311D CC321D HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
CC321C CC311D CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC311D CC311D CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane
|
|
CC321D CC311D CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane
|
|
OC3C61 CC311D CC311D CC321C 0.31 3 180.0 ! og/sng thp
|
|
OC3C61 CC321D CC311D CC321C 0.31 3 180.0 ! og/sng thp
|
|
CC311D CC311D OC3C61 CC321C 0.20 3 0.0 ! og/sng thp
|
|
CC311D CC321D OC3C61 CC321C 0.20 3 0.0 ! og/sng thp
|
|
|
|
HCA1 CC3161 CC3162 OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC3162 CC3161 OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC3163 CC3161 OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC3161 CC3161 OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC311D CC311D OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA2 CC321C CC311D OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA2 CC321D CC311D OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X
|
|
HCA1 CC311C CC321 OC30P 0.00 6 180.00
|
|
HCA1 CC3163 CC321 OC30P 0.00 6 180.00
|
|
CC321C CC311C CC321 OC30P 0.43 3 0.0
|
|
CC3161 CC3163 CC321 OC30P 0.43 3 0.0
|
|
|
|
CC3161 CC3161 CC3162 OC30P 1.76 1 0.0
|
|
CC3161 CC3161 CC3162 OC30P 2.56 2 0.0
|
|
CC3161 CC3161 CC3162 OC30P 0.01 3 0.0
|
|
CC321C CC321C CC311D OC30P 1.76 1 0.0
|
|
CC321C CC321C CC311D OC30P 2.56 2 0.0
|
|
CC321C CC321C CC311D OC30P 0.01 3 0.0
|
|
CC3161 CC3161 CC3161 OC30P 1.76 1 0.0
|
|
CC3161 CC3161 CC3161 OC30P 2.56 2 0.0
|
|
CC3161 CC3161 CC3161 OC30P 0.01 3 0.0
|
|
CC3162 CC3161 CC3161 OC30P 1.76 1 0.0
|
|
CC3162 CC3161 CC3161 OC30P 2.56 2 0.0
|
|
CC3162 CC3161 CC3161 OC30P 0.01 3 0.0
|
|
CC3163 CC3161 CC3161 OC30P 1.76 1 0.0
|
|
CC3163 CC3161 CC3161 OC30P 2.56 2 0.0
|
|
CC3163 CC3161 CC3161 OC30P 0.01 3 0.0
|
|
CC321C CC311D CC311D OC30P 1.76 1 0.0
|
|
CC321C CC311D CC311D OC30P 2.56 2 0.0
|
|
CC321C CC311D CC311D OC30P 0.01 3 0.0
|
|
CC321C OC3C61 CC311D OC30P 2.44 3 180.0
|
|
CC3163 OC3C61 CC3162 OC30P 2.44 3 180.0
|
|
|
|
OC30P CC3161 CC3161 OC311 2.50 1 180.0
|
|
OC30P CC3161 CC3161 OC311 2.00 2 0.0
|
|
OC30P CC3161 CC3161 OC311 2.50 3 0.0
|
|
OC30P CC311D CC3161 OC311 2.50 1 180.0
|
|
OC30P CC311D CC3161 OC311 2.00 2 0.0
|
|
OC30P CC311D CC3161 OC311 2.50 3 0.0
|
|
OC30P CC3162 CC3161 OC311 2.50 1 180.0
|
|
OC30P CC3162 CC3161 OC311 2.00 2 0.0
|
|
OC30P CC3162 CC3161 OC311 2.50 3 0.0
|
|
OC30P CC3161 CC3162 OC301 2.50 1 180.0
|
|
OC30P CC3161 CC3162 OC301 2.00 2 0.0
|
|
OC30P CC3161 CC3162 OC301 2.50 3 0.0
|
|
OC30P CC3161 CC3161 OC301 2.50 1 180.0
|
|
OC30P CC3161 CC3161 OC301 2.00 2 0.0
|
|
OC30P CC3161 CC3161 OC301 2.50 3 0.0
|
|
|
|
OC30P CC3161 CC3161 OC30P 1.27 3 0.0
|
|
OC30P CC311D CC311D OC30P 1.27 3 0.0
|
|
OC3C61 CC311D CC311D OC30P 0.61 3 0.0
|
|
OC3C61 CC321D CC311D OC30P 0.61 3 0.0
|
|
OC3C61 CC3162 CC3161 OC30P 0.61 3 0.0
|
|
OC3C61 CC3163 CC3161 OC30P 0.61 3 0.0
|
|
OC3C61 CC311C CC321 OC30P 0.06 1 0.0
|
|
OC3C61 CC311C CC321 OC30P 0.78 2 0.0
|
|
OC3C61 CC311C CC321 OC30P 0.74 3 180.0
|
|
OC3C61 CC3163 CC321 OC30P 0.06 1 0.0
|
|
OC3C61 CC3163 CC321 OC30P 0.78 2 0.0
|
|
OC3C61 CC3163 CC321 OC30P 0.74 3 180.0
|
|
|
|
CC3161 OC30P PC OC2DP 0.33 3 0.0
|
|
CC3162 OC30P PC OC2DP 0.33 3 0.0
|
|
CC311D OC30P PC OC2DP 0.33 3 0.0
|
|
CC311D OC30P PC OC312 1.45 2 0.0
|
|
|
|
OC312 PC OC312 HCP1 0.30 3 0.00 ! terminal phosphate
|
|
OC30P PC OC312 HCP1 0.30 3 0.00 ! terminal phosphate
|
|
OC2DP PC OC312 HCP1 0.30 3 0.00 ! terminal phosphate
|
|
|
|
CC3161 OC30P PC OC312 1.45 2 0.0 !CC311D OC30P PC OC312 1.45 2 0.0
|
|
CC3162 OC30P PC OC312 1.45 2 0.0
|
|
|
|
CC321C CC311D OC30P SC 0.21 3 0.0
|
|
CC3162 CC3161 OC30P SC 0.21 3 0.0
|
|
CC3163 CC3161 OC30P SC 0.21 3 0.0
|
|
CC3161 CC3161 OC30P SC 0.21 3 0.0
|
|
HCA1 CC311D OC30P SC 0.00 3 0.00 ! methylsulfate
|
|
HCA1 CC3161 OC30P SC 0.00 3 0.00 ! methylsulfate
|
|
HCA2 CC321 OC30P SC 0.284 3 0.0 !
|
|
OC3C61 CC311D OC30P SC 0.76 1 0.0
|
|
OC3C61 CC311D OC30P SC 0.68 2 0.0
|
|
OC3C61 CC311D OC30P SC 0.26 3 180.0
|
|
CC311C CC321 OC30P SC 1.41 1 180.0
|
|
CC311C CC321 OC30P SC 0.40 2 0.0
|
|
CC311C CC321 OC30P SC 0.21 3 180.0
|
|
CC3163 CC321 OC30P SC 1.41 1 180.0
|
|
CC3163 CC321 OC30P SC 0.40 2 0.0
|
|
CC3163 CC321 OC30P SC 0.21 3 180.0
|
|
|
|
CC3161 OC30P SC OC2DP 0.17 3 0.0
|
|
CC311D OC30P SC OC2DP 0.17 3 0.0
|
|
CC321 OC30P SC OC2DP 0.17 3 0.0
|
|
|
|
CC321 CC3163 CC3161 OC30P 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
|
|
!*******************end of phosphates***********************************
|
|
|
|
!O-ethyl THP, pram
|
|
CC321 OC301 CC311D HCA1 0.284 3 0.0 ! OMeTHP CC331 OC301 CC311D HCA1
|
|
OC301 CC321 CC331 HCA3 0.20 3 0.0 ! OC301 CC321 CC3163 HCA1
|
|
CC311D OC301 CC321 HCA2 0.284 3 0.0 ! OMeTHP CC311D OC301 CC331 HCA3
|
|
CC321 OC301 CC311D OC3C61 0.36 1 180.0 ! pr, 1-ethoxy-THP2 QM phi-psi scan
|
|
CC321 OC301 CC311D OC3C61 0.52 2 0.0 ! " MCSA fit "
|
|
CC321 OC301 CC311D OC3C61 0.83 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC311D OC301 CC321 CC331 0.72 1 180.0 ! pr, 1-ethoxy-THP2 QM phi-psi scan
|
|
CC311D OC301 CC321 CC331 0.34 2 180.0 ! " MCSA fit "
|
|
CC311D OC301 CC321 CC331 0.12 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC321 OC301 CC311D CC321C 0.58 1 180.0 ! pr, 1-ethoxy-THP2 QM phi-psi scan
|
|
CC321 OC301 CC311D CC321C 0.69 2 180.0 ! " MCSA fit "
|
|
CC321 OC301 CC311D CC321C 1.16 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
! pyranose/furanose-furanose link; pram
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
!model compounds
|
|
CC322C CC322C CC312D OC301 1.98 1 0.0 ! pram OMeTHF compound 5 (raman et al)
|
|
CC322C CC322C CC312D OC301 2.56 2 0.0 ! " MCSA fit
|
|
CC322C CC322C CC312D OC301 1.80 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC322C OC3C5M CC312D OC301 1.88 1 0.0 ! pram OMeTHF compound 5 (raman et al)
|
|
CC322C OC3C5M CC312D OC301 2.18 2 0.0 ! " MCSA fit
|
|
CC322C OC3C5M CC312D OC301 0.24 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC322C CC312D OC301 CC331 0.97 1 180.0 ! pram OMeTHF compound 5 (raman et al)
|
|
CC322C CC312D OC301 CC331 0.44 3 180.0 ! " MCSA fit
|
|
CC331 OC301 CC312D OC3C5M 0.98 2 0.0 ! pram OMeTHF compound 5 (raman et al)
|
|
CC331 OC301 CC312D OC3C5M 1.50 3 0.0 ! " MCSA fit
|
|
CC312D OC301 CC331 HCA3 0.284 3 0.0 ! OMe-THF CC312C OC301 CC331 HCA3
|
|
HCA1 CC312D OC301 CC331 0.284 3 0.0 ! OMe-THF HCA1C2 CC312C OC301 CC331
|
|
OC301 CC312D CC322C HCA2C2 0.20 3 0.0 ! OMe-THF OC301 CC312C CC322C HCA2C2
|
|
|
|
CC312D OC302 CC311D OC3C61 0.21 1 0.0 ! pram model compound 1 (raman et al)
|
|
CC312D OC302 CC311D OC3C61 0.86 2 0.0 ! " MCSA fit
|
|
CC312D OC302 CC311D OC3C61 0.35 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC311D OC302 CC312D OC3C5M 0.70 1 180.0 ! pram model compound 1 (raman et al)
|
|
CC311D OC302 CC312D OC3C5M 1.41 2 0.0 ! " MCSA fit
|
|
CC311D OC302 CC312D OC3C5M 0.75 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC311D OC302 CC312D CC322C 1.23 1 180.0 ! pram model compound 1 (raman et al)
|
|
CC311D OC302 CC312D CC322C 0.15 2 0.0 ! " MCSA fit
|
|
CC311D OC302 CC312D CC322C 0.54 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC312D OC302 CC311D CC321C 0.18 1 180.0 ! pram model compound 1 (raman et al)
|
|
CC312D OC302 CC311D CC321C 0.45 2 180.0 ! " MCSA fit
|
|
CC312D OC302 CC311D CC321C 0.75 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC312D OC302 CC311D HCA1 0.284 3 0.0 ! CC311D OC302 CC311D HCA1
|
|
|
|
CC322C CC322C CC312D OC302 1.98 1 0.0 ! pram model compound 5 (raman et al)
|
|
CC322C CC322C CC312D OC302 2.56 2 0.0 ! pram model compound 5 (raman et al)
|
|
CC322C CC322C CC312D OC302 1.80 3 0.0 ! pram model compound 5 (raman et al)
|
|
CC322C OC3C5M CC312D OC302 1.88 1 0.0 ! pram model compound 5 (raman et al)
|
|
CC322C OC3C5M CC312D OC302 2.18 2 0.0 ! pram model compound 5 (raman et al)
|
|
CC322C OC3C5M CC312D OC302 0.24 3 0.0 ! pram model compound 5 (raman et al)
|
|
|
|
OC302 CC312D CC322C HCA2C2 0.20 3 0.0 ! OMe-THF OC301 CC312C CC322C HCA2C2
|
|
OC3C5M CC312D CC322C HCA2C2 0.20 3 0.0 ! THF w/me OC3C5M CC312C CC322C HCA2C2
|
|
OC3C5M CC312D CC322C CC322C 0.00 3 0.0 ! THF w/me OC3C5M CC312C CC322C CC322C
|
|
CC322C CC322C OC3C5M CC312D 0.50 3 0.0 ! THF w/me CC322C CC322C OC3C5M CC322C
|
|
CC312D CC322C CC322C HCA2C2 0.19 3 0.0 ! THF w/me CC312C CC322C CC322C HCA2C2
|
|
CC312D CC322C CC322C CC322C 0.41 3 180.0 ! THF w/me CC312C CC322C CC322C CC322C
|
|
|
|
HCA1 CC312D OC3C5M CC322C 0.30 3 0.0 ! THF w/me HCA1C2 CC312C OC3C5M CC322C
|
|
HCA1 CC312D CC322C HCA2C2 0.20 3 0.0 ! THF w/me HCA1C2 CC312C CC322C HCA2C2
|
|
CC322C CC322C CC312D HCA1 0.20 3 0.0 ! THF w/me CC322C CC322C CC312C HCA1C2
|
|
CC322C CC312D OC3C5M CC322C 0.50 3 0.0 ! THF w/me CC322C CC312C OC3C5M CC322C
|
|
HCA1 CC312D OC302 CC311D 0.284 3 0.0 ! OMe-THF HCA1C2 CC312C OC301 CC331
|
|
HCA2C2 CC322C OC3C5M CC312D 0.30 3 0.0 ! THF w/me HCA2C2 CC322C OC3C5M CC312C
|
|
|
|
OC3C5M CC312C CC321 HCA2 0.20 3 0.0 ! COCA-THP2 OC3C61 CC311C CC321 HCA2
|
|
HCA1 CC312C OC3C5M CC322C 0.30 3 0.0 ! THF w/me HCA1C2 CC312C OC3C5M CC322C
|
|
CC322C CC322C CC312C HCA1 0.20 3 0.0 ! THF w/me CC322C CC322C CC312C HCA1C2
|
|
CC322C CC312C CC321 HCA2 0.20 3 0.0 ! THF w/me CC322C CC312C CC331 HCA3
|
|
HCA2C2 CC322C CC312C HCA1 0.20 3 0.0 ! THF w/me HCA1C2 CC312C CC322C HCA2C2
|
|
HCA2C2 CC322C CC312C CC321 0.20 3 0.0 ! THF w/me CC331 CC312C CC322C HCA2C2
|
|
HCA1 CC312C CC321 HCA2 0.20 3 0.0 ! THF w/me HCA1C2 CC312C CC331 HCA3
|
|
HCA1 CC312C CC321 OC301 0.20 3 0.0 ! OC301 CC321 CC3163 HCA1
|
|
|
|
CC321 CC312C OC3C5M CC322C 1.17 3 180.0 ! pram 11/2009, model comp2 (raman et al)
|
|
CC321 CC312C CC322C CC322C 1.92 3 180.0 ! MCSA fit to (psi=-180 1-D MP2/cc-pVTZ//MP2/6-31G*)
|
|
|
|
OC301 CC321 CC312C OC3C5M 1.93 1 180.0 ! COCA-THP2 OC301 CC321 CC311C OC3C61
|
|
OC301 CC321 CC312C OC3C5M 0.43 2 0.0 ! "
|
|
OC301 CC321 CC312C OC3C5M 0.12 3 180.0 ! "
|
|
CC322C CC312C CC321 OC301 1.10 1 180.0 ! COCA-THP2 CC322C CC312C CC321 OC301
|
|
CC322C CC312C CC321 OC301 0.07 2 180.0 ! "
|
|
CC322C CC312C CC321 OC301 0.15 3 0.0 ! "
|
|
CC312C CC321 OC301 CC331 0.64 1 180.0 ! COCA-THP2 CC311C CC321 OC301 CC331
|
|
CC312C CC321 OC301 CC331 0.03 2 180.0 ! "
|
|
CC312C CC321 OC301 CC331 0.61 3 0.0 ! "
|
|
|
|
CC322C CC312C OC303 CC331 0.41 1 180.0 ! pram model compound 6 (raman et al)
|
|
CC322C CC312C OC303 CC331 0.29 2 0.0 ! " MCSA fit
|
|
CC322C CC312C OC303 CC331 0.42 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
OC303 CC312C CC322C OC3C5M 0.73 1 0.0 ! pram model compound 6 (raman et al)
|
|
OC303 CC312C CC322C OC3C5M 2.96 2 0.0 ! " MCSA fit
|
|
OC303 CC312C CC322C OC3C5M 1.39 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC312C OC303 CC331 HCA3 0.284 3 0.0 ! CC312C OC301 CC331 HCA3
|
|
HCA1 CC312C OC303 CC331 0.284 3 0.0 ! THF w/me HCA1C2 CC312C OC301 CC331
|
|
CC322C CC322C CC312C OC303 0.20 3 0.0 ! CC322C CC322C CC312C OC301
|
|
|
|
OC3C5M CC322C CC312C HCA1 0.20 3 0.0 ! THF OC3C5M CC312C CC322C HCA2C2
|
|
CC312C CC322C OC3C5M CC322C 0.50 3 0.0 ! THF CC322C CC322C OC3C5M CC322C
|
|
OC3C5M CC322C CC312C CC322C 0.00 3 0.0 ! THF OC3C5M CC322C CC322C CC322C
|
|
OC3C5M CC322C CC322C CC312C 0.00 3 0.0 ! THF OC3C5M CC322C CC322C CC322C
|
|
HCA1 CC312C OC303 CC311D 0.284 3 0.0 ! OMe-THF HCA1C2 CC312C OC301 CC331
|
|
CC312C OC303 CC311D HCA1 0.284 3 0.0 ! CC311D OC302 CC311D HCA1
|
|
OC303 CC311D CC321C CC321C 0.20 3 0.0 ! OC301 CC311D CC321C CC321C
|
|
OC303 CC311D CC321C HCA2 0.20 3 0.0 ! OC301 CC311D CC321C HCA2
|
|
CC321C OC3C61 CC311D OC303 0.62 1 0.0 ! CC321C OC3C61 CC311D OC301
|
|
CC321C OC3C61 CC311D OC303 1.54 2 0.0 ! "
|
|
CC321C OC3C61 CC311D OC303 0.48 3 0.0 ! "
|
|
OC303 CC312C CC322C HCA2C2 0.20 3 0.0 ! OC301 CC312C CC322C HCA2C2
|
|
CC312C OC303 CC311D OC3C61 0.08 1 0.0 ! pram model compound 3 (raman et al)
|
|
CC312C OC303 CC311D OC3C61 0.93 2 0.0 ! " MCSA fit
|
|
CC312C OC303 CC311D OC3C61 0.05 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC312C OC303 CC311D CC321C 0.05 1 180.0 ! pram model compound 3 (raman et al)
|
|
CC312C OC303 CC311D CC321C 0.38 2 180.0 ! " MCSA fit
|
|
CC312C OC303 CC311D CC321C 0.36 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC311D OC303 CC312C CC322C 0.07 1 180.0 ! pram model compound 3 (raman et al)
|
|
CC311D OC303 CC312C CC322C 0.04 2 0.0 ! " MCSA fit
|
|
CC311D OC303 CC312C CC322C 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
HCA1 CC312D OC301 CC311C 0.284 3 0.0 ! OMe-THF HCA1C2 CC312C OC301 CC331
|
|
CC312D OC301 CC311C HCA1 0.284 3 0.0 ! CC311D OC301 CC311C HCA1
|
|
CC312D OC301 CC311C CC321C 0.12 1 180.0 ! pram model compound 4 (raman et al)
|
|
CC312D OC301 CC311C CC321C 0.03 2 180.0 ! " MCSA fit
|
|
CC312D OC301 CC311C CC321C 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC311C OC301 CC312D OC3C5M 0.52 1 180.0 ! pram model compound 4 (raman et al)
|
|
CC311C OC301 CC312D OC3C5M 1.50 2 0.0 ! " MCSA fit
|
|
CC311C OC301 CC312D OC3C5M 0.98 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC311C OC301 CC312D CC322C 1.19 1 180.0 ! pram model compound 4 (raman et al)
|
|
CC311C OC301 CC312D CC322C 0.16 2 180.0 ! " MCSA fit
|
|
CC311C OC301 CC312D CC322C 0.49 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
|
|
!full sugars
|
|
CC3051 OC302 CC3162 OC3C61 0.21 1 0.0 ! pram model compound 1 (raman et al)
|
|
CC3051 OC302 CC3162 OC3C61 0.86 2 0.0 ! " MCSA fit
|
|
CC3051 OC302 CC3162 OC3C61 0.35 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3162 OC302 CC3051 OC3C51 0.70 1 180.0 ! pram model compound 1 (raman et al)
|
|
CC3162 OC302 CC3051 OC3C51 1.41 2 0.0 ! " MCSA fit
|
|
CC3162 OC302 CC3051 OC3C51 0.75 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3162 OC302 CC3051 CC3151 1.23 1 180.0 ! pram model compound 1 (raman et al)
|
|
CC3162 OC302 CC3051 CC3151 0.15 2 0.0 ! " MCSA fit
|
|
CC3162 OC302 CC3051 CC3151 0.54 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3051 OC302 CC3162 CC3161 0.18 1 180.0 ! pram model compound 1 (raman et al)
|
|
CC3051 OC302 CC3162 CC3161 0.45 2 180.0 ! " MCSA fit
|
|
CC3051 OC302 CC3162 CC3161 0.75 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC302 CC3051 OC3C51 CC3153 0.19 1 180.0 ! OC311 CC3051 OC3C51 CC3153 BFRU
|
|
OC302 CC3051 OC3C51 CC3153 2.85 2 180.0 ! "
|
|
OC302 CC3051 OC3C51 CC3153 0.86 3 0.0 ! "
|
|
CC3151 CC3151 CC3051 OC302 2.23 1 0.0 ! CC3151 CC3151 CC3051 OC311
|
|
CC3151 CC3151 CC3051 OC302 3.00 2 0.0 ! "
|
|
CC3151 CC3151 CC3051 OC302 0.88 3 180.0 ! "
|
|
|
|
OC302 CC3051 CC321 HCA2 0.14 3 0.0 ! OC311 CC3051 CC321 HCA2
|
|
OC302 CC3051 CC3151 HCA1 0.14 3 0.0 ! OC311 CC3051 CC3151 HCA1
|
|
|
|
OC302 CC3051 CC321 OC311 0.07 1 0.0 ! OC311 CC3051 CC321 OC311
|
|
OC302 CC3051 CC321 OC311 1.99 2 180.0 ! "
|
|
OC302 CC3051 CC321 OC311 1.72 3 180.0 ! "
|
|
|
|
OC302 CC3051 CC3151 OC311 0.12 1 180.0 ! OC311 CC3051 CC3151 OC311
|
|
OC302 CC3051 CC3151 OC311 1.87 2 180.0 ! "
|
|
OC302 CC3051 CC3151 OC311 1.64 3 180.0 ! "
|
|
|
|
CC3051 OC302 CC3162 HCA1 0.284 3 0.0 ! CC3162 OC302 CC3162 HCA1
|
|
|
|
CC321 CC3051 OC302 CC3162 0.40 1 180.0 ! CC321 CC3051 OC311 HCP1 Fructose
|
|
CC321 CC3051 OC302 CC3162 0.48 2 0.0 ! "
|
|
CC321 CC3051 OC302 CC3162 0.19 3 0.0 ! "
|
|
|
|
OC3C61 CC3162 OC303 CC3151 0.08 1 0.0 ! pram model compound 3 (raman et al)
|
|
OC3C61 CC3162 OC303 CC3151 0.93 2 0.0 ! " MCSA fit
|
|
OC3C61 CC3162 OC303 CC3151 0.05 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 CC3162 OC303 CC3151 0.05 1 180.0 ! pram model compound 3 (raman et al)
|
|
CC3161 CC3162 OC303 CC3151 0.38 2 180.0 ! " MCSA fit
|
|
CC3161 CC3162 OC303 CC3151 0.36 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3162 OC303 CC3151 CC3153 0.07 1 180.0 ! pram model compound 3 (raman et al)
|
|
CC3162 OC303 CC3151 CC3153 0.04 2 0.0 ! " MCSA fit
|
|
CC3162 OC303 CC3151 CC3153 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3162 OC303 CC3151 CC3151 0.07 1 180.0 ! pram model compound 3 (raman et al)
|
|
CC3162 OC303 CC3151 CC3151 0.04 2 0.0 ! " MCSA fit
|
|
CC3162 OC303 CC3151 CC3151 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3162 OC303 CC3151 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
HCA1 CC3162 OC303 CC3151 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A
|
|
CC3163 OC3C61 CC3162 OC303 0.41 1 180.0 ! CC3163 OC3C61 CC3162 OC301
|
|
CC3163 OC3C61 CC3162 OC303 0.89 2 0.0 ! "
|
|
CC3163 OC3C61 CC3162 OC303 0.05 3 0.0 ! "
|
|
OC303 CC3162 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X
|
|
OC303 CC3162 CC3161 OC311 2.65 1 180.0 ! OC301 CC3162 CC3161 OC311
|
|
OC303 CC3162 CC3161 OC311 0.00 2 0.0 ! "
|
|
OC303 CC3162 CC3161 OC311 0.13 3 180.0 ! "
|
|
CC3161 CC3161 CC3162 OC303 0.20 3 0.0 ! CC3161 CC3161 CC3162 OC301
|
|
|
|
OC3C51 CC3153 CC3151 OC303 0.14 1 0.0 ! OC3C51 CC3153 CC3151 OC311
|
|
OC3C51 CC3153 CC3151 OC303 0.70 2 0.0 ! "
|
|
OC3C51 CC3153 CC3151 OC303 0.18 3 0.0 ! "
|
|
CC3051 CC3151 CC3151 OC303 2.07 1 0.0 ! CC3051 CC3151 CC3151 OC311
|
|
CC3051 CC3151 CC3151 OC303 2.13 2 0.0 ! "
|
|
CC3051 CC3151 CC3151 OC303 2.71 3 180.0 ! "
|
|
|
|
CC321 CC3153 CC3151 OC303 0.76 1 180.0 ! CC321 CC3153 CC3151 OC311
|
|
CC321 CC3153 CC3151 OC303 0.40 2 180.0 ! "
|
|
CC321 CC3153 CC3151 OC303 0.40 3 180.0 ! "
|
|
OC303 CC3151 CC3151 OC311 2.87 1 180.0 ! OC311 CC3151 CC3151 OC311
|
|
OC303 CC3151 CC3151 OC311 0.03 2 0.0 ! "
|
|
OC303 CC3151 CC3151 OC311 0.23 3 0.0 ! "
|
|
|
|
OC303 CC3151 CC3151 HCA1 0.14 3 0.0 ! OC311 CC3151 CC3151 HCA1
|
|
OC303 CC3151 CC3153 HCA1 0.14 3 0.0 ! OC311 CC3151 CC3153 HCA1
|
|
|
|
CC3162 OC303 CC3151 CC3051 0.07 1 180.0 ! pram model compound 3 (raman et al)
|
|
CC3162 OC303 CC3151 CC3051 0.04 2 0.0 ! " MCSA fit
|
|
CC3162 OC303 CC3151 CC3051 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC302 CC3051 CC3151 OC303 0.12 1 180.0 ! OC311 CC3051 CC3151 OC311
|
|
OC302 CC3051 CC3151 OC303 1.87 2 180.0 ! "
|
|
OC302 CC3051 CC3151 OC303 1.64 3 180.0 ! "
|
|
|
|
OC3C51 CC3051 CC3151 OC303 0.32 1 180.0 ! OC3C51 CC3051 CC3151 OC311, ketopentose monosac
|
|
OC3C51 CC3051 CC3151 OC303 0.65 2 180.0 ! "
|
|
OC3C51 CC3051 CC3151 OC303 2.62 3 0.0 ! "
|
|
CC3153 CC3151 CC3151 OC303 0.01 1 180.0 ! CC3153 CC3151 CC3151 OC311, aldopentose monosac
|
|
CC3153 CC3151 CC3151 OC303 0.72 2 0.0 ! "
|
|
CC3153 CC3151 CC3151 OC303 0.73 3 0.0 ! "
|
|
CC321 CC3051 CC3151 OC303 0.94 1 0.0 ! CC321 CC3051 CC3151 OC311, ketopentose monosac
|
|
CC321 CC3051 CC3151 OC303 1.59 2 180.0 ! "
|
|
CC321 CC3051 CC3151 OC303 0.84 3 0.0 ! "
|
|
|
|
OC302 CC3051 CC321 OC301 0.07 1 0.0 ! OC311 CC3051 CC321 OC311, ketopentose monosac
|
|
OC302 CC3051 CC321 OC301 1.99 2 180.0 !
|
|
OC302 CC3051 CC321 OC301 1.72 3 180.0 !
|
|
|
|
CC321 OC301 CC3051 OC3C51 0.98 2 0.0 ! pram model compound 5 (raman et al)
|
|
CC321 OC301 CC3051 OC3C51 1.50 3 0.0 ! " MCSA fit MP2/cc-pVTZ//MP2/6-31G*
|
|
CC321 OC301 CC3051 CC3151 0.97 1 180.0 ! pram model compound 5 (raman et al)
|
|
CC321 OC301 CC3051 CC3151 0.44 3 180.0 ! " MCSA fit MP2/cc-pVTZ//MP2/6-31G*
|
|
HCA2 CC321 OC301 CC3051 0.284 3 0.0 ! OMe-THF CC312D OC301 CC331 HCA3
|
|
|
|
CC321 OC301 CC3051 CC321 0.40 1 180.0 ! CC321 CC3051 OC311 HCP1, ketopentose monosac
|
|
CC321 OC301 CC3051 CC321 0.48 2 0.0 ! "
|
|
CC321 OC301 CC3051 CC321 0.19 3 0.0 ! "
|
|
|
|
OC301 CC3051 CC321 HCA2 0.14 3 0.0 ! OC311 CC3051 CC321 HCA2
|
|
OC301 CC3051 CC3151 HCA1 0.14 3 0.0 ! OC311 CC3051 CC3151 HCA1
|
|
|
|
OC301 CC3051 CC321 OC311 0.07 1 0.0 ! OC311 CC3051 CC321 OC311, ketopentose monosac
|
|
OC301 CC3051 CC321 OC311 1.99 2 180.0 ! "
|
|
OC301 CC3051 CC321 OC311 1.72 3 180.0 ! "
|
|
|
|
OC301 CC3051 CC3151 OC311 0.12 1 180.0 ! OC311 CC3051 CC3151 OC311, ketopentose monosac
|
|
OC301 CC3051 CC3151 OC311 1.87 2 180.0 ! "
|
|
OC301 CC3051 CC3151 OC311 1.64 3 180.0 ! "
|
|
|
|
OC3C51 CC3051 CC321 OC301 1.93 1 180.0 ! COCA-THP2 OC301 CC321 CC311C OC3C61
|
|
OC3C51 CC3051 CC321 OC301 0.43 2 0.0 ! ", pram, validated by model compound 2 (raman et al)
|
|
OC3C51 CC3051 CC321 OC301 0.12 3 180.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC301 CC321 CC3051 CC3151 1.10 1 180.0 ! COCA-THP2 CC322C CC312C CC321 OC301
|
|
OC301 CC321 CC3051 CC3151 0.07 2 180.0 ! ", pram, validated by model compound 2 (raman et al)
|
|
OC301 CC321 CC3051 CC3151 0.15 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3051 CC321 OC301 CC3051 0.64 1 180.0 ! COCA-THP2 CC311C CC321 OC301 CC331, validated by mc2 scan
|
|
CC3051 CC321 OC301 CC3051 0.03 2 180.0 ! ", pram, validated by model compound 2 (raman et al)
|
|
CC3051 CC321 OC301 CC3051 0.61 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC3C51 CC3153 CC321 OC301 1.93 1 180.0 ! COCA-THP2 OC301 CC321 CC311C OC3C61
|
|
OC3C51 CC3153 CC321 OC301 0.43 2 0.0 ! ", pram, validated by model compound 2 (raman et al)
|
|
OC3C51 CC3153 CC321 OC301 0.12 3 180.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3153 CC321 OC301 CC3051 0.64 1 180.0 ! COCA-THP2 CC311C CC321 OC301 CC331
|
|
CC3153 CC321 OC301 CC3051 0.03 2 180.0 ! ", pram, validated by model compound 2 (raman et al)
|
|
CC3153 CC321 OC301 CC3051 0.61 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC301 CC321 CC3153 HCA1 0.14 3 0.0 ! OC311 CC321 CC3153 HCA1
|
|
|
|
OC301 CC321 CC3153 CC3151 1.10 1 180.0 ! COCA-THP2 CC322C CC312C CC321 OC301
|
|
OC301 CC321 CC3153 CC3151 0.07 2 180.0 ! ", pram, validated by model compound 2 (raman et al)
|
|
OC301 CC321 CC3153 CC3151 0.15 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
CC3153 CC321 OC301 CC3162 0.64 1 180.0 ! COCA-THP2 CC311C CC321 OC301 CC331, validated by mc2 scan
|
|
CC3153 CC321 OC301 CC3162 0.03 2 180.0 ! ", pram, validated by model compound 2 (raman et al)
|
|
CC3153 CC321 OC301 CC3162 0.61 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G*
|
|
|
|
OC301 CC3051 CC321 OC301 0.07 1 0.0 ! OC311 CC3051 CC321 OC311, ketopentose monosac
|
|
OC301 CC3051 CC321 OC301 1.99 2 180.0 ! "
|
|
OC301 CC3051 CC321 OC301 1.72 3 180.0 ! "
|
|
|
|
CC321 OC301 CC3152 OC3C51 0.98 2 0.0 ! pram model compound 5 (raman et al)
|
|
CC321 OC301 CC3152 OC3C51 1.50 3 0.0 ! " MCSA fit MP2/cc-pVTZ//MP2/6-31G*
|
|
CC321 OC301 CC3152 CC3151 0.97 1 180.0 ! pram model compound 5 (raman et al)
|
|
CC321 OC301 CC3152 CC3151 0.44 3 180.0 ! " MCSA fit MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3153 CC321 OC301 CC3152 0.64 1 180.0 ! COCA-THP2 CC311C CC321 OC301 CC331
|
|
CC3153 CC321 OC301 CC3152 0.03 2 180.0 ! ", pram, validated by model compound 2 (raman et al) "
|
|
CC3153 CC321 OC301 CC3152 0.61 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G*
|
|
HCA2 CC321 OC301 CC3152 0.284 3 0.0 ! OMe-THF CC312D OC301 CC331 HCA3
|
|
HCA1 CC3152 OC301 CC321 0.284 3 0.0 ! HCA1 CC3152 OC301 CC331
|
|
|
|
CC3152 OC301 CC3161 CC3162 0.12 1 180.0 ! pram model compound 4 (raman et al)
|
|
CC3152 OC301 CC3161 CC3162 0.03 2 180.0 ! " MCSA fit
|
|
CC3152 OC301 CC3161 CC3162 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3152 OC301 CC3161 CC3161 0.12 1 180.0 ! pram model compound 4 (raman et al)
|
|
CC3152 OC301 CC3161 CC3161 0.03 2 180.0 ! " MCSA fit
|
|
CC3152 OC301 CC3161 CC3161 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 OC301 CC3152 OC3C51 0.52 1 180.0 ! pram model compound 4 (raman et al)
|
|
CC3161 OC301 CC3152 OC3C51 1.50 2 0.0 ! " MCSA fit
|
|
CC3161 OC301 CC3152 OC3C51 0.98 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 OC301 CC3152 CC3151 1.19 1 180.0 ! pram model compound 4 (raman et al)
|
|
CC3161 OC301 CC3152 CC3151 0.16 2 180.0 ! " MCSA fit
|
|
CC3161 OC301 CC3152 CC3151 0.49 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
|
|
CC3161 OC301 CC3152 HCA1 0.284 3 0.0 ! OMe-THF HCA1C2 CC312C OC301 CC331
|
|
HCA1 CC3161 OC301 CC3152 0.284 3 0.0 ! CC311D OC301 CC311C HCA1
|
|
CC3263 CC3161 CC3161 OC301 0.20 3 0.0 ! CC3263 CC3161 CC3161 OC311
|
|
!*******************end of pyranose-furanose*******
|
|
!sulphate params by sairam
|
|
CC3162 OC30P SC OC2DP 0.17 3 0.0 ! CC3161 OC30P SC OC2DP 0.17 3 0.0
|
|
SC OC30P CC3162 OC3C61 0.76 1 0.0 ! OC3C61 CC311D OC30P SC 0.76 1 0.0
|
|
SC OC30P CC3162 OC3C61 0.68 2 0.0 ! OC3C61 CC311D OC30P SC 0.68 2 0.0
|
|
SC OC30P CC3162 OC3C61 0.26 3 180.0 ! OC3C61 CC311D OC30P SC 0.26 3 180.0
|
|
SC OC30P CC3162 CC3161 0.21 3 0.0 ! CC3162 CC3161 OC30P SC 0.21 3 0.0
|
|
SC OC30P CC3162 HCA1 0.00 3 0.0 ! HCA1 CC3161 OC30P SC 0.00 3 0.0
|
|
OC311 CC3162 CC3161 OC30P 2.50 1 180.0 ! OC30P CC3162 CC3161 OC311 2.50 1 180.0
|
|
OC311 CC3162 CC3161 OC30P 2.00 2 0.0 ! OC30P CC3162 CC3161 OC311 2.00 2 0.0
|
|
OC311 CC3162 CC3161 OC30P 2.50 3 0.0 ! OC30P CC3162 CC3161 OC311 2.50 3 0.0
|
|
!linkage btw sialic acid and other saccharide through 2 (sialic acid) - 6
|
|
CC3062 OC301 CC321 HCA2 0.284 3 0.0 ! from CC3162 OC301 CC321 HCA2
|
|
CC321 OC301 CC3062 OC3C61 0.14 1 0.0 ! from CC321 OC301 CC3162 OC3C61
|
|
CC321 OC301 CC3062 OC3C61 0.97 2 0.0 ! "
|
|
CC321 OC301 CC3062 OC3C61 0.11 3 180.0 ! "
|
|
CC3163 CC321 OC301 CC3062 0.64 1 180.0 ! from CC3163 CC321 OC301 CC3162
|
|
CC3163 CC321 OC301 CC3062 0.03 2 180.0 ! "
|
|
CC3163 CC321 OC301 CC3062 0.61 3 0.0 ! "
|
|
CC3261 CC3062 OC301 CC321 0.22 1 0.0 ! from C3161 CC3162 OC301 CC321
|
|
CC3261 CC3062 OC301 CC321 0.28 2 180.0 ! "
|
|
CC3261 CC3062 OC301 CC321 0.89 3 0.0 ! "
|
|
CC321 OC301 CC3062 CC2O2 0.284 3 0.0 ! from CC3161 OC301 CC3062 CC2O2
|
|
!end sialic acid para
|
|
|
|
!!!!!!disialic acid!!!!!!, Mingjun
|
|
OC3C61 CC3062 OC301 CC312 1.3464 1 0.00 ! RMSE = 1.59697
|
|
OC3C61 CC3062 OC301 CC312 3.0743 2 0.00 ! RMSE = 1.59697
|
|
OC3C61 CC3062 OC301 CC312 0.8378 3 180.00 ! RMSE = 1.59697
|
|
CC312 CC312 OC301 CC3062 3.0937 1 180.00 ! RMSE = 1.59697
|
|
CC312 CC312 OC301 CC3062 0.7096 2 180.00 ! RMSE = 1.59697
|
|
CC312 CC312 OC301 CC3062 0.0245 3 0.00 ! RMSE = 1.59697
|
|
OC301 CC312 CC322 OC311 1.7749 1 180.00 ! RMSE = 1.59697
|
|
OC301 CC312 CC322 OC311 1.5713 2 0.00 ! RMSE = 1.59697
|
|
OC301 CC312 CC322 OC311 1.8214 3 0.00 ! RMSE = 1.59697
|
|
CC322 CC312 OC301 CC3062 4.2905 1 180.00 ! RMSE = 1.59697
|
|
CC322 CC312 OC301 CC3062 0.4831 2 180.00 ! RMSE = 1.59697
|
|
CC322 CC312 OC301 CC3062 0.0488 3 180.00 ! RMSE = 1.59697
|
|
OC301 CC312 CC312 OC311 1.7164 1 180.00 ! RMSE = 1.59697
|
|
OC301 CC312 CC312 OC311 0.3973 2 180.00 ! RMSE = 1.59697
|
|
OC301 CC312 CC312 OC311 1.9793 3 0.00 ! RMSE = 1.59697
|
|
CC3163 CC312 CC312 OC301 0.2524 1 180.00 ! RMSE = 1.59697
|
|
CC3163 CC312 CC312 OC301 0.4587 2 0.00 ! RMSE = 1.59697
|
|
CC3163 CC312 CC312 OC301 1.1807 3 180.00 ! RMSE = 1.59697
|
|
CC2O2 CC3062 OC301 CC312 1.1671 1 180.00 ! RMSE = 1.59697
|
|
CC2O2 CC3062 OC301 CC312 1.5207 2 0.00 ! RMSE = 1.59697
|
|
CC2O2 CC3062 OC301 CC312 1.0160 3 180.00 ! RMSE = 1.59697
|
|
CC3261 CC3062 OC301 CC312 1.5334 1 180.00 ! RMSE = 1.59697
|
|
CC3261 CC3062 OC301 CC312 1.5933 2 0.00 ! RMSE = 1.59697
|
|
CC3261 CC3062 OC301 CC312 1.3811 3 0.00 ! RMSE = 1.59697
|
|
OC301 CC312 CC312 HCA1 0.1400 3 0.00 ! from HCA1 CC312 CC312 OC311
|
|
HCA1 CC312 OC301 CC3062 0.2840 3 0.00 ! from CC3162 OC301 CC321 HCA2
|
|
OC301 CC312 CC322 HCA2 0.1400 3 0.00 ! from HCA2 CC322 CC312 OC311
|
|
!
|
|
OC3C61 CC3062 OC301 CC322 2.1018 1 0.00 ! RMSE = 1.5934
|
|
OC3C61 CC3062 OC301 CC322 1.4102 2 0.00 ! RMSE = 1.5934
|
|
OC3C61 CC3062 OC301 CC322 0.4570 3 0.00 ! RMSE = 1.5934
|
|
CC312 CC322 OC301 CC3062 2.5455 1 180.00 ! RMSE = 1.5934
|
|
CC312 CC322 OC301 CC3062 0.7918 2 180.00 ! RMSE = 1.5934
|
|
CC312 CC322 OC301 CC3062 0.9628 3 180.00 ! RMSE = 1.5934
|
|
OC311 CC312 CC322 OC301 3.3150 1 180.00 ! RMSE = 1.5934
|
|
OC311 CC312 CC322 OC301 1.6828 2 180.00 ! RMSE = 1.5934
|
|
OC311 CC312 CC322 OC301 2.9534 3 180.00 ! RMSE = 1.5934
|
|
CC312 CC312 CC322 OC301 0.5927 1 0.00 ! RMSE = 1.5934
|
|
CC312 CC312 CC322 OC301 1.2961 2 180.00 ! RMSE = 1.5934
|
|
CC312 CC312 CC322 OC301 2.1767 3 0.00 ! RMSE = 1.5934
|
|
CC2O2 CC3062 OC301 CC322 0.4128 1 180.00 ! RMSE = 1.5934
|
|
CC2O2 CC3062 OC301 CC322 0.2875 2 180.00 ! RMSE = 1.5934
|
|
CC2O2 CC3062 OC301 CC322 0.0685 3 0.00 ! RMSE = 1.5934
|
|
CC3261 CC3062 OC301 CC322 0.3336 1 180.00 ! RMSE = 1.5934
|
|
CC3261 CC3062 OC301 CC322 0.0342 2 0.00 ! RMSE = 1.5934
|
|
CC3261 CC3062 OC301 CC322 0.7301 3 180.00 ! RMSE = 1.5934
|
|
OC301 CC322 CC312 HCA1 0.1400 3 0.0 ! from HCA1 CC312 CC312 OC311
|
|
HCA2 CC322 OC301 CC3062 0.2840 3 0.0 ! from CC3162 OC301 CC321 HCA2
|
|
! ABEQ, my
|
|
HCA1 CC3162 CC3161 CC3261 0.20 3 0.0 ! from HCA1 CC3162 CC3161 CC3161
|
|
HCA2 CC3261 CC3161 CC3162 0.20 3 0.0 ! from HCA1 CC3161 CC3161 CC3162
|
|
CC3161 CC3261 CC3161 CC3162 0.19 3 180.0 ! from CC3161 CC3161 CC3161 CC3162
|
|
CC3261 CC3161 CC3163 CC331 0.20 3 0.0 ! from CC3161 CC3161 CC3163 CC331
|
|
CC3161 CC3261 CC3161 CC3163 0.19 3 180.0 ! from CC3161 CC3161 CC3161 CC3163
|
|
HCA2 CC3261 CC3161 CC3163 0.20 3 0.0 ! from HCA1 CC3161 CC3161 CC3163
|
|
HCA1 CC3163 CC3161 CC3261 0.20 3 0.0 ! from HCA1 CC3163 CC3161 CC3161
|
|
HCA1 CC3161 CC3261 CC3161 0.20 3 0.0 ! from HCA1 CC3161 CC3161 CC3161
|
|
CC3161 CC3261 CC3161 OC311 0.20 3 0.0 ! from CC3161 CC3161 CC3161 OC311
|
|
CC3261 CC3161 CC3163 OC3C61 0.31 3 180.0 ! from CC3161 CC3161 CC3163 OC3C61
|
|
CC3261 CC3161 CC3162 OC3C61 0.31 3 180.0 ! from CC3161 CC3161 CC3162 OC3C61
|
|
CC3261 CC3161 CC3162 OC311 0.20 3 0.0 ! from CC3161 CC3161 CC3162 OC311
|
|
CC3261 CC3161 CC3162 OC301 0.20 3 0.0 ! from CC3161 CC3161 CC3162 OC301
|
|
!O-acetyl on ARHM and ABEQ, my
|
|
CC3162 CC3161 OC301 CC2O5 0.1300 1 180.0 ! CC3162 CC3161 OC301 CC3162
|
|
CC3162 CC3161 OC301 CC2O5 0.2500 2 180.0 ! CC3162 CC3161 OC301 CC3162
|
|
CC3162 CC3161 OC301 CC2O5 0.0600 3 180.0 ! CC3162 CC3161 OC301 CC3162
|
|
CC3261 CC3161 OC301 CC2O5 1.0150 1 180.0 ! RMSE = 2.28686
|
|
CC3261 CC3161 OC301 CC2O5 0.4550 2 0.0 ! RMSE = 2.28686
|
|
CC3261 CC3161 OC301 CC2O5 1.0330 3 180.0 ! RMSE = 2.28686
|
|
OC2D1 CC2O5 CC331 HCA3 0.0000 6 180.0 ! OG2D1 CG2O2 CG331 HGA3
|
|
OC301 CC2O5 CC331 HCA3 0.0000 6 180.0 ! OG302 CG2O2 CG331 HGA3
|
|
HCA2 CC3261 CC3161 OC301 0.1400 3 0.0 ! HCA2 CC3261 CC3161 OC311
|
|
HCA1 CC3161 OC301 CC2O5 0.0000 3 0.0 ! HGA1 CG311 OG302 CG2O2
|
|
CC3161 OC301 CC2O5 OC2D1 0.9650 1 180.0 ! OG2D1 CG2O2 OG302 CG301
|
|
CC3161 OC301 CC2O5 OC2D1 3.8500 2 180.0 ! OG2D1 CG2O2 OG302 CG301
|
|
CC3161 OC301 CC2O5 CC331 2.0500 2 180.0 ! CG311 CG2O2 OG302 CG331
|
|
CC3161 CC3261 CC3161 OC301 0.2000 3 0.0 ! from CC3161 CC3161 CC3161 OC311
|
|
CC3161 CC3161 OC301 CC2O5 0.1300 1 180.0 ! CC3161 CC3161 OC301 CC3162
|
|
CC3161 CC3161 OC301 CC2O5 0.2500 2 180.0 ! CC3161 CC3161 OC301 CC3162
|
|
CC3161 CC3161 OC301 CC2O5 0.0600 3 180.0 ! CC3161 CC3161 OC301 CC3162
|
|
|
|
!Sulfamate parameters by Wenbo, 09/15
|
|
SC NC311 CC3161 HCA1 0.10 3 0.0 ! SUFMA/B, xxwy
|
|
HCP1 NC311 CC3161 HCA1 0.10 3 0.0 ! SUFMA/B, xxwy
|
|
HCP1 NC311 CC3161 CC3161 0.10 3 0.0 ! SUFMA/B, xxwy
|
|
HCP1 NC311 CC3161 CC3162 0.10 3 0.0 ! SUFMA/B, xxwy
|
|
NC311 CC3161 CC3161 CC3161 0.20 3 0.0 ! SUFMA/B, xxwy
|
|
NC311 CC3161 CC3162 OC3C61 0.20 3 0.0 ! SUFMA/B, xxwy
|
|
NC311 CC3161 CC3161 HCA1 0.20 3 0.0 ! SUFMA/B, xxwy
|
|
NC311 CC3161 CC3162 HCA1 0.20 3 0.0 ! SUFMA/B, xxwy
|
|
NC311 CC3161 CC3161 OC311 0.20 3 0.0 ! SUFMA/B, xxwy
|
|
NC311 CC3161 CC3162 OC311 0.20 3 0.0 ! SUFMA/B, xxwy
|
|
NC311 CC3161 CC3161 OC301 0.20 3 0.0 ! SUFMA/B, xxwy
|
|
NC311 CC3161 CC3162 OC301 0.20 3 0.0 ! SUFMA/B, xxwy
|
|
NC311 CC3161 CC3161 OC30P 0.20 3 0.0 ! SUFMA/B, xxwy
|
|
OC2DP SC NC311 HCP1 0.25 3 0.0 ! SUFMA/B, xxwy
|
|
CC3161 NC311 SC OC2DP 0.153 3 0.0 ! SUFMA/B, lsfit RMSE = 1.095, xxwy
|
|
CC3161 CC3161 NC311 SC 0.161 3 0.0 ! SUFMA/B, lsfit RMSE = 1.095, xxwy
|
|
CC3162 CC3161 NC311 SC 0.161 3 0.0 ! SUFMA/B, lsfit RMSE = 1.095, xxwy
|
|
|
|
IMPROPER
|
|
!
|
|
!V(improper) = Kpsi(psi - psi0)**2
|
|
!
|
|
!Kpsi: kcal/mole/rad**2
|
|
!psi0: degrees
|
|
!
|
|
!atom types Kpsi psi0
|
|
! monosaccharides
|
|
CC2O1 CC331 NC2D1 OC2D1 120.00 0 0.00 ! par22 O X X C
|
|
NC2D1 CC2O1 CC3161 HCP1 20.00 0 0.00 ! par22 NH1 X X H
|
|
NC2D1 CC2O1 CC3062 HCP1 20.00 0 0.00 ! par22 NH1 X X H
|
|
CC2O2 CC311 OC2D2 OC2D2 96.00 0 0.00 ! par22 OC X X CC
|
|
CC2O2 CC301 OC2D2 OC2D2 96.00 0 0.00 ! par22 OC X X CC
|
|
CC2O2 CC3163 OC2D2 OC2D2 96.00 0 0.00 ! par22 OC X X CC
|
|
CC2O2 CC3062 OC2D2 OC2D2 96.00 0 0.00 ! par22 OC X X CC
|
|
CC2O2 CC321 OC2D2 OC2D2 96.00 0 0.00 ! par22 OC X X CC
|
|
NC2D1 CC2O1 CC331 HCP1 20.00 0 0.00 ! par22 NH1 X X H
|
|
NC2D1 CC2O1 CC311 HCP1 20.00 0 0.00 ! par22 NH1 X X H
|
|
! aldoses, ketoses
|
|
CC2O4 CC331 OC2D4 HCR1 50.00 0 0.00 ! acetaldehyde adm
|
|
CC2O4 CC312 OC2D4 HCR1 50.00 0 0.00 ! acetaldehyde adm
|
|
OC2D3 CC331 CC331 CC2O3 70.00 0 0.00 ! ketone, acetone
|
|
OC2D3 CC312 CC322 CC2O3 70.00 0 0.00 ! "
|
|
|
|
!********* V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
|
|
NONBONDED NBXMOD 5 ATOM CDIEL FSHIFT VATOM VDISTANCE VFSWITCH -
|
|
CUTNB 14.0 CTOFNB 12.0 CTONNB 10.0 EPS 1.0 E14FAC 1.0 WMIN 1.5
|
|
! monosaccharide
|
|
CC301 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! cgenff CG301
|
|
CC3062 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! cgenff CG301
|
|
CC311 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
CC3161 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
CC3162 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
CC3163 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
CC321 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! par22, CT2x
|
|
CC3261 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! par22, CT2x
|
|
CC3263 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! par22, CT2x
|
|
CC331 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! par22, CT3x
|
|
CC2O1 0.0 -0.1100 2.000 ! par22, C
|
|
CC2O2 0.0 -0.0700 2.000 ! par22, CC
|
|
CC2O3 0.0 -0.0900 2.000 ! adm, acetone, 11/08
|
|
CC2O4 0.0 -0.0600 1.800 ! adm, acetaldehyde, 11/08
|
|
CC2O5 0.0 -0.0980 1.700 ! O-acetyl carbonyl C, 04/15, methyl acetate viv 12/29/06
|
|
OC2D1 0.0 -0.1200 1.700 0.0 -0.12 1.40 ! par22, OB
|
|
OC2D2 0.0 -0.1200 1.700 ! par22, OC
|
|
OC2D3 0.0 -0.0500 1.700 0.0 -0.12 1.40 ! adm, acetone, 11/08
|
|
OC2D4 0.0 -0.1200 1.700 0.0 -0.12 1.40 ! adm, acetaldehyde, 11/08
|
|
OC3C61 0.0 -0.1000 1.650 ! sng thp 1/06
|
|
OC311 0.0 -0.1921 1.765 ! og MeOH and EtOH 1/06
|
|
NC2D1 0.0 -0.2000 1.850 0.0 -0.20 1.55 ! par22 NH1
|
|
HCP1 0.0 -0.0460 0.2245 ! CHARMM polar H
|
|
HCA1 0.0 -0.0450 1.340 ! alkane,isobutane 1/5/05 igor
|
|
HCA2 0.0 -0.0350 1.340 ! alkane, igor, 6/05
|
|
HCA3 0.0 -0.0240 1.340 ! alkane, yin and mackerell, 4/98
|
|
|
|
! tip3p
|
|
!HCTIP3 0.0 -0.0460 0.2245 ! TIP3P water
|
|
!OCTIP3 0.0 -0.1521 1.7682 ! TIP3P water
|
|
!
|
|
! linear sugars
|
|
CC312 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
CC322 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! par22, CT2x
|
|
HCR1 0.0 -0.0460 0.8000 ! adm jr., 6/27/90, his (verified for acetaldehyde, 11/08)
|
|
|
|
! model compounds
|
|
HCA3M 0.0 -0.0240 1.3400 ! alkane, yin and mackerell, 4/98
|
|
CC321C 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
|
|
CC321D 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
|
|
CC311C 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
CC311D 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
OC301 0.0 -0.1000 1.6500 ! tetrahydropyran sng, all34_ethers_1a OC30A
|
|
OC302 0.0 -0.1000 1.6500 ! tetrahydropyran sng, all34_ethers_1a OC30A
|
|
HCP1M 0.0 -0.0460 0.2245 ! CHARMM polar H, og, 1/20/06
|
|
OC311M 0.0 -0.1921 1.765 ! MeOH and EtOH optimized, og, 1/20/06
|
|
|
|
! THF parameters for furanoses; viv, added by erh
|
|
OC3C5M 0.0 -0.1000 1.6500 ! tetrahydrofuran sng 1/06
|
|
CC322C 0.0 -0.0600 2.02 0.0 -0.01 1.9 ! CPEN, cyclopentane, MD sim. 8/06 viv !from CCP2, THF viv
|
|
HCA2C2 0.0 -0.0350 1.3000 ! alkane,propane 11/16/04 viv
|
|
! THF w/Methyl parameters for furanoses; viv, added by erh
|
|
CC312C 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
HCA1C2 0.0 -0.0450 1.340 ! alkane,isobutane 1/5/05 igor
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
! monosaccharide furanoses; erh added 10/24/07!!
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
OC3C51 0.0 -0.1000 1.6500 ! THF, par_carb, OC3C5M
|
|
CC3152 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
CC3051 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! cgenff CG301
|
|
CC3251 0.0 -0.0600 2.02 0.0 -0.01 1.9 ! cyclopentane, THF
|
|
CC3151 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
CC3153 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
|
|
|
|
!*******************end of furanoses************************************
|
|
|
|
!New Non-bond for the phosphates || Added by sai
|
|
OC2DP 0.0 -0.12 1.70
|
|
OC312 0.0 -0.1521 1.77
|
|
OC30P 0.0 -0.1521 1.77
|
|
PC 0.0 -0.585 2.15 ! ADM Jr.
|
|
SC 0.0 -0.47 2.1 ! methylsulfate
|
|
!*******************end of phosphates***********************************
|
|
|
|
! pyranose/furanose-furanose linkages, pram
|
|
CC312D 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! CC312C
|
|
OC303 0.0 -0.1000 1.6500 ! OC301
|
|
!***********************************************************************
|
|
|
|
!***********************************************************************
|
|
! added by xxwy for sulfamate link
|
|
NC311 0.0 -0.0450 2.000 ! from aliphatic amines, xxwy
|
|
!***********************************************************************
|
|
|
|
END
|