6073 lines
286 KiB
Plaintext
6073 lines
286 KiB
Plaintext
* $Id: top_allxx_sugar.inp,v 1.106 2014/08/19 19:07:43 alex Exp $
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*>>>>>>>>>>>> All-hydrogen topologies 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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32 1
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AUTOGENERATE ANGLE DIHE
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!updated 2016/8. 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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! 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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! tip3p water
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!MASS -1 HCTIP3 1.00800 H ! TIP3P water hydrogen
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!MASS -1 OCTIP3 15.99940 O ! TIP3P water oxygen
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! C6H12O6 pyranose monosaccharide atom types
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MASS -1 CC301 12.01100 C ! aliphatic C, no H's
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MASS -1 CC311 12.01100 C ! generic acyclic CH carbon
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MASS -1 CC312 12.01100 C ! CH carbon in linear polyols
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MASS -1 CC3161 12.01100 C ! C2, C3, C4 CH bound to OH
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MASS -1 CC3162 12.01100 C ! C1 (anomeric) CH bound to OH
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MASS -1 CC3163 12.01100 C ! C5 CH bound to exocylic CH2OH
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MASS -1 CC321 12.01100 C ! generic acyclic CH2 carbon (hexopyranose C6)
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MASS -1 CC322 12.01100 C ! CH2 carbon in linear polyols erh
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MASS -1 CC3263 12.01100 C ! C5 in xylose
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MASS -1 CC331 12.01100 C ! generic acyclic CH3 carbon (xyl C6, glcna/galna CT)
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MASS -1 CC2O1 12.01100 C ! sp2 carbon in amides, aldoses
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MASS -1 CC2O2 12.01100 C ! sp2 carbon in carboxylates
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MASS -1 CC2O3 12.01100 C ! sp2 carbon in acetone, ketoses
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MASS -1 CC2O4 12.01100 C ! c22 CD
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MASS -1 HCA1 1.00800 H ! aliphatic proton, CH
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MASS -1 HCA2 1.00800 H ! aliphatic proton, CH2
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MASS -1 HCA3 1.00800 H ! aliphatic proton, CH3
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MASS -1 HCP1 1.00800 H ! polar H
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MASS -1 HCR1 1.00800 H ! c22 HR1
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MASS -1 OC311 15.99940 O ! hydroxyl oxygen
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MASS -1 OC3C61 15.99940 O ! ether in six membered ring
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MASS -1 OC301 15.99940 O ! generic linear ether
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MASS -1 OC302 15.99940 O ! linear ether in 1-1 glycosidic linkage
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MASS -1 OC2D1 15.99940 O ! sp2 oxygen in amides, aldoses
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MASS -1 OC2D2 15.99940 O ! sp2 oxygen in carboxylates
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MASS -1 OC2D3 15.99940 O ! sp2 oxygen in acetone, ketoses
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MASS -1 OC2D4 15.99940 O ! par22 O
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MASS -1 NC2D1 14.00700 N ! peptide, NMA, IPAA nitrogen (C=NHR)
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! model compound atom types
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MASS -1 CC321C 12.01100 C ! cyclohexane, thp CH2
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MASS -1 HCA3M 1.00800 H ! alcohol aliphatic proton, CH3
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MASS -1 HCP1M 1.00800 H ! EGLY hydroxyl H
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MASS -1 OC311M 15.99940 O ! MEOH, ETOH, PRO2, EGLY hydroxyl O
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MASS -1 CC321D 12.01100 C ! cyclohexane, thp CH2 model for 1-1 linkage
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MASS -1 CC311C 12.01100 C ! patch C1 in model compound
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MASS -1 CC311D 12.01100 C ! patch C1 in model compound
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MASS -1 OC3C5M 15.99940 O ! thf ring oxygen
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MASS -1 CC322C 12.01100 C ! cyclopentane, thf CH2
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MASS -1 HCA2C2 1.00800 H ! cyclopentane, thp aliphatic proton, CH2
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MASS -1 CC312C 12.01100 C ! tf2m CH1
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MASS -1 HCA1C2 1.00800 H ! tf2m aliphatic proton, CH1
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MASS -1 OC3C51 15.99940 O ! furan ring oxygen
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MASS -1 CC3152 12.01100 C ! furan ring carbon
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MASS -1 CC3153 12.01100 C ! furan ring carbon
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MASS -1 CC3251 12.01100 C ! furan ring carbon; C2 deoxy
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MASS -1 CC3151 12.01100 C ! furan ring carbon
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MASS -1 CC3051 12.01100 C ! furan ring carbon; C2 fructose
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MASS -1 CC3062 12.01100 C ! C2 on NE5AC
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MASS -1 CC3261 12.01100 C ! C3 on NE5AC
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MASS -1 OC312 15.99940 O ! OH in PO3H (phosphate) || OHL in top_all27_lipid.rtf
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MASS -1 OC30P 15.99940 O ! ester O in PO3H (phosphate) || OSL in top_all27_lipid.rtf
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MASS -1 OC2DP 15.99940 O ! =0 in P03H (phosphate) || O2L in top_all27_lipid.rtf
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MASS -1 PC 30.97400 P ! phosphorus || PL in top_all27_lipid.rtf
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MASS -1 SC 32.06000 S ! Sulfate sulfur
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MASS -1 CC312D 12.01100 C ! from CC322C; THF anomeric carbon
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MASS -1 OC303 15.99940 O ! from OC301; linear ether in P1->F3 pyranose-furanose glycosidic linkage
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MASS -1 CC2O5 12.01100 C ! carbonyl C on acetyl
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MASS -1 NC311 14.00700 !N ! Sulfamate nitrogen
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AUTOGENERATE angles dihedrals patch
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! DEFAults for patching FIRSt and LAST residues
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DEFA FIRS NONE LAST NONE
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RESI AGLC 0.000 ! 4C1 alpha-D-glucose
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!
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GROU !
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ATOM C1 CC3162 0.340 ! O6-HO6
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ATOM H1 HCA1 0.090 ! |
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ATOM O1 OC311 -0.650 ! H61-C6-H62
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ATOM HO1 HCP1 0.420 ! |
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ATOM C5 CC3163 0.110 ! H5-C5---O5
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ATOM H5 HCA1 0.090 ! H4 / \ H1
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ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
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GROU ! C4 | C1
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ATOM C2 CC3161 0.140 ! / \ O3 H2 / \
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ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1
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ATOM O2 OC311 -0.650 ! C3---C2
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ATOM HO2 HCP1 0.420 ! | |
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GROU ! H3 O2-HO2
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ATOM C3 CC3161 0.140 !
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ATOM H3 HCA1 0.090 !
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ATOM O3 OC311 -0.650 !
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ATOM HO3 HCP1 0.420 !
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GROU
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ATOM C4 CC3161 0.140
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ATOM H4 HCA1 0.090
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ATOM O4 OC311 -0.650
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ATOM HO4 HCP1 0.420
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GROU
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ATOM C6 CC321 0.050
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ATOM H61 HCA2 0.090
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ATOM H62 HCA2 0.090
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ATOM O6 OC311 -0.650
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ATOM HO6 HCP1 0.420
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!
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BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
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BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
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BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
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BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
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BOND C6 H62 C6 O6 O6 HO6 C5 O5
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! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
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IC O1 C2 *C1 H1 1.4077 108.33 -123.34 103.67 1.1200
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IC O1 O5 *C1 C2 1.4077 108.39 -119.83 112.62 1.5516
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IC O2 C3 *C2 H2 1.4293 114.98 -108.39 100.80 1.0662
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IC O2 C1 *C2 C3 1.4293 117.26 -138.07 113.63 1.4880
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IC O3 C4 *C3 H3 1.4122 110.86 120.36 107.49 1.1219
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IC O3 C2 *C3 C4 1.4122 109.00 121.20 109.13 1.5315
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IC O4 C5 *C4 H4 1.4206 109.25 -124.20 109.65 1.1311
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IC O4 C3 *C4 C5 1.4206 103.58 -118.81 114.40 1.5087
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IC C6 O5 *C5 H5 1.4718 112.19 113.05 108.36 1.1212
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IC C6 C4 *C5 O5 1.4718 112.04 128.71 113.93 1.4175
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IC O6 H62 *C6 H61 1.3851 111.30 -112.76 100.96 1.1590
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IC O6 C5 *C6 H62 1.3851 110.28 -128.49 116.95 1.1067
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IC O5 C1 C2 C3 1.4351 112.62 51.83 113.63 1.4880
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IC C1 C2 C3 C4 1.5516 113.63 -48.48 109.13 1.5315
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IC C2 C3 C4 C5 1.4880 109.13 47.85 114.40 1.5087
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IC C3 C4 C5 O5 1.5315 114.40 -49.84 113.93 1.4175
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IC C4 C5 O5 C1 1.5087 113.93 51.43 114.13 1.4351
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IC C5 O5 C1 C2 1.4175 114.13 -51.82 112.62 1.5516
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IC C4 C5 C6 O6 1.5087 112.04 -173.06 110.28 1.3851
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IC O5 C1 O1 HO1 1.4351 108.39 47.62 101.41 0.9789
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IC C1 C2 O2 HO2 1.5516 117.26 -50.05 114.32 0.9181
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IC C2 C3 O3 HO3 1.4880 109.00 -28.48 103.99 0.9971
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IC C3 C4 O4 HO4 1.5315 103.58 55.55 110.36 0.9685
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IC C5 C6 O6 HO6 1.4718 110.28 -101.06 108.67 0.9667
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PATC FIRS NONE LAST NONE
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RESI BGLC 0.000 ! 4C1 beta-D-glucose
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!
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GROU !
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ATOM C1 CC3162 0.340 ! O6-HO6
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ATOM H1 HCA1 0.090 ! |
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ATOM O1 OC311 -0.650 ! H61-C6-H62
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ATOM HO1 HCP1 0.420 ! |
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ATOM C5 CC3163 0.110 ! H5-C5---O5
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ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1
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ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
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GROU ! C4 | C1
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ATOM C2 CC3161 0.140 ! / \ O3 H2 / \
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ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1
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ATOM O2 OC311 -0.650 ! C3---C2
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ATOM HO2 HCP1 0.420 ! | |
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GROU ! H3 O2-HO2
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ATOM C3 CC3161 0.140 !
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ATOM H3 HCA1 0.090 !
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ATOM O3 OC311 -0.650 !
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ATOM HO3 HCP1 0.420 !
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GROU
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ATOM C4 CC3161 0.140
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ATOM H4 HCA1 0.090
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ATOM O4 OC311 -0.650
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ATOM HO4 HCP1 0.420
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GROU
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ATOM C6 CC321 0.050
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ATOM H61 HCA2 0.090
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ATOM H62 HCA2 0.090
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ATOM O6 OC311 -0.650
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ATOM HO6 HCP1 0.420
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!
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BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
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BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
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BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
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BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
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BOND C6 H62 C6 O6 O6 HO6 C5 O5
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! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
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IC O1 C2 *C1 H1 1.3899 110.90 120.10 104.58 1.0836
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IC O1 O5 *C1 C2 1.3899 108.62 122.10 110.88 1.5316
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IC O2 C3 *C2 H2 1.4594 108.12 -118.78 111.06 1.1375
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IC O2 C1 *C2 C3 1.4594 115.65 -125.60 113.28 1.4983
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IC O3 C4 *C3 H3 1.4071 113.48 122.06 103.39 1.0895
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IC O3 C2 *C3 C4 1.4071 108.48 124.18 109.26 1.5497
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IC O4 C5 *C4 H4 1.3940 111.12 -110.35 108.66 1.0857
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IC O4 C3 *C4 C5 1.3940 112.77 -129.39 115.62 1.5530
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IC C6 O5 *C5 H5 1.5597 111.17 120.85 110.98 1.1092
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IC C6 C4 *C5 O5 1.5597 109.90 122.92 110.30 1.4512
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IC O6 H62 *C6 H61 1.4589 116.11 -112.93 103.57 1.1467
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IC O6 C5 *C6 H62 1.4589 109.41 -135.95 118.22 1.0853
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IC O5 C1 C2 C3 1.4620 110.88 57.82 113.28 1.4983
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IC C1 C2 C3 C4 1.5316 113.28 -48.40 109.26 1.5497
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IC C2 C3 C4 C5 1.4983 109.26 45.07 115.62 1.5530
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IC C3 C4 C5 O5 1.5497 115.62 -49.19 110.30 1.4512
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IC C4 C5 O5 C1 1.5530 110.30 56.36 112.12 1.4620
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IC C5 O5 C1 C2 1.4512 112.12 -61.39 110.88 1.5316
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IC C4 C5 C6 O6 1.5530 109.90 -177.46 109.41 1.4589
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IC O5 C1 O1 HO1 1.4620 108.62 72.25 106.48 0.9328
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IC C1 C2 O2 HO2 1.5316 115.65 135.41 116.81 0.9527
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IC C2 C3 O3 HO3 1.4983 108.48 -71.46 120.86 0.9441
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IC C3 C4 O4 HO4 1.5497 112.77 47.45 109.31 0.9911
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IC C5 C6 O6 HO6 1.5597 109.41 -54.60 118.82 0.95210
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PATC FIRS NONE LAST NONE
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RESI AALT 0.000 ! 4C1 alpha-D-altrose
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!
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GROU !
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ATOM C1 CC3162 0.340 ! O6-HO6
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ATOM H1 HCA1 0.090 ! |
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ATOM O1 OC311 -0.650 ! H61-C6-H62
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ATOM HO1 HCP1 0.420 ! |
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ATOM C5 CC3163 0.110 ! H5-C5---O5
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ATOM H5 HCA1 0.090 ! H4 / \ H1
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ATOM O5 OC3C61 -0.400 ! \ / HO2 \ /
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GROU ! C4 | C1
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ATOM C2 CC3161 0.140 ! / \ H3 O2 / \
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ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1
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ATOM O2 OC311 -0.650 ! C3---C2
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ATOM HO2 HCP1 0.420 ! | |
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GROU ! HO3-O3 H2
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ATOM C3 CC3161 0.140 !
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ATOM H3 HCA1 0.090 !
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ATOM O3 OC311 -0.650 !
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ATOM HO3 HCP1 0.420 !
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GROU
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ATOM C4 CC3161 0.140
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ATOM H4 HCA1 0.090
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ATOM O4 OC311 -0.650
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ATOM HO4 HCP1 0.420
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GROU
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ATOM C6 CC321 0.050
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ATOM H61 HCA2 0.090
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ATOM H62 HCA2 0.090
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ATOM O6 OC311 -0.650
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ATOM HO6 HCP1 0.420
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!
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BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
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BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
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BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
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BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
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BOND C6 H62 C6 O6 O6 HO6 C5 O5
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! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
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IC O1 C2 *C1 H1 1.4059 109.84 -116.86 107.03 1.0749
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IC O1 O5 *C1 C2 1.4059 106.65 -124.27 118.28 1.5314
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IC O2 C3 *C2 H2 1.4540 106.08 123.94 116.41 1.0734
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IC O2 C1 *C2 C3 1.4540 108.11 116.16 111.37 1.4724
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IC O3 C4 *C3 H3 1.4262 116.38 -115.23 108.33 1.1702
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IC O3 C2 *C3 C4 1.4262 108.86 -129.67 111.42 1.4998
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IC O4 C5 *C4 H4 1.4250 108.92 -122.02 114.73 1.1508
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IC O4 C3 *C4 C5 1.4250 103.39 -116.89 111.54 1.4873
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IC C6 O5 *C5 H5 1.5191 108.29 117.76 108.02 1.1275
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IC C6 C4 *C5 O5 1.5191 112.49 120.64 109.76 1.4455
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IC O6 H62 *C6 H61 1.3863 101.25 -112.12 102.65 1.1299
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IC O6 C5 *C6 H62 1.3863 110.53 -110.40 108.93 1.1288
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IC O5 C1 C2 C3 1.4181 118.28 41.70 111.37 1.4724
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IC C1 C2 C3 C4 1.5314 111.37 -43.82 111.42 1.4998
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IC C2 C3 C4 C5 1.4724 111.42 56.21 111.54 1.4873
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IC C3 C4 C5 O5 1.4998 111.54 -61.84 109.76 1.4455
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IC C4 C5 O5 C1 1.4873 109.76 56.28 111.65 1.4181
|
|
IC C5 O5 C1 C2 1.4455 111.65 -47.85 118.28 1.5314
|
|
IC C4 C5 C6 O6 1.4873 112.49 178.99 110.53 1.3863
|
|
IC O5 C1 O1 HO1 1.4181 106.65 56.46 100.91 0.9422
|
|
IC C1 C2 O2 HO2 1.5314 108.11 -153.83 113.21 1.0131
|
|
IC C2 C3 O3 HO3 1.4724 108.86 164.64 101.47 0.9893
|
|
IC C3 C4 O4 HO4 1.4998 103.39 -131.59 111.45 0.9477
|
|
IC C5 C6 O6 HO6 1.5191 110.53 -85.80 108.22 0.9698
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BALT 0.000 ! 4C1 beta-D-altrose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO2 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 O2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 H2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4318 113.28 122.84 113.44 1.1912
|
|
IC O1 O5 *C1 C2 1.4318 98.01 118.50 110.22 1.4937
|
|
IC O2 C3 *C2 H2 1.4452 105.69 112.57 107.58 1.1287
|
|
IC O2 C1 *C2 C3 1.4452 118.30 118.45 106.22 1.4707
|
|
IC O3 C4 *C3 H3 1.4161 116.67 -116.77 107.70 1.1602
|
|
IC O3 C2 *C3 C4 1.4161 109.34 -129.39 110.06 1.5310
|
|
IC O4 C5 *C4 H4 1.4041 109.84 -121.00 103.00 1.1380
|
|
IC O4 C3 *C4 C5 1.4041 106.00 -121.86 115.49 1.5108
|
|
IC C6 O5 *C5 H5 1.4772 112.24 122.31 107.27 1.0848
|
|
IC C6 C4 *C5 O5 1.4772 110.66 124.06 109.24 1.4004
|
|
IC O6 H62 *C6 H61 1.4160 113.83 -126.41 115.87 1.1685
|
|
IC O6 C5 *C6 H62 1.4160 108.88 -122.00 104.54 1.1002
|
|
IC O5 C1 C2 C3 1.4644 110.22 65.02 106.22 1.4707
|
|
IC C1 C2 C3 C4 1.4937 106.22 -56.25 110.06 1.5310
|
|
IC C2 C3 C4 C5 1.4707 110.06 49.69 115.49 1.5108
|
|
IC C3 C4 C5 O5 1.5310 115.49 -46.27 109.24 1.4004
|
|
IC C4 C5 O5 C1 1.5108 109.24 53.35 112.97 1.4644
|
|
IC C5 O5 C1 C2 1.4004 112.97 -65.99 110.22 1.4937
|
|
IC C4 C5 C6 O6 1.5108 110.66 -172.71 108.88 1.4160
|
|
IC O5 C1 O1 HO1 1.4644 98.01 -48.09 108.23 0.9538
|
|
IC C1 C2 O2 HO2 1.4937 118.30 -74.78 103.83 0.9777
|
|
IC C2 C3 O3 HO3 1.4707 109.34 106.07 116.48 0.9998
|
|
IC C3 C4 O4 HO4 1.5310 106.00 -43.64 106.03 0.9690
|
|
IC C5 C6 O6 HO6 1.4772 108.88 -129.43 110.69 0.9739
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI AALL 0.000 ! 4C1 alpha-D-allose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / \ /
|
|
GROU ! C4 C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4098 110.83 -123.55 103.31 1.1208
|
|
IC O1 O5 *C1 C2 1.4098 109.08 -122.35 110.92 1.5564
|
|
IC O2 C3 *C2 H2 1.4479 114.09 -105.38 102.92 1.0648
|
|
IC O2 C1 *C2 C3 1.4479 116.87 -135.18 112.80 1.4510
|
|
IC O3 C4 *C3 H3 1.4756 113.82 -112.82 103.37 1.1328
|
|
IC O3 C2 *C3 C4 1.4756 109.58 -126.87 111.42 1.5452
|
|
IC O4 C5 *C4 H4 1.4147 111.32 -125.80 108.92 1.1328
|
|
IC O4 C3 *C4 C5 1.4147 105.29 -121.63 112.88 1.5179
|
|
IC C6 O5 *C5 H5 1.4813 111.46 111.89 106.04 1.1158
|
|
IC C6 C4 *C5 O5 1.4813 113.62 129.33 114.16 1.4217
|
|
IC O6 H62 *C6 H61 1.4254 104.77 -121.62 104.03 1.1216
|
|
IC O6 C5 *C6 H62 1.4254 111.38 -121.22 118.00 1.1175
|
|
IC O5 C1 C2 C3 1.4402 110.92 54.57 112.80 1.4510
|
|
IC C1 C2 C3 C4 1.5564 112.80 -50.62 111.42 1.5452
|
|
IC C2 C3 C4 C5 1.4510 111.42 46.53 112.88 1.5179
|
|
IC C3 C4 C5 O5 1.5452 112.88 -46.19 114.16 1.4217
|
|
IC C4 C5 O5 C1 1.5179 114.16 51.39 114.72 1.4402
|
|
IC C5 O5 C1 C2 1.4217 114.72 -54.00 110.92 1.5564
|
|
IC C4 C5 C6 O6 1.5179 113.62 -59.78 111.38 1.4254
|
|
IC O5 C1 O1 HO1 1.4402 109.08 58.48 102.60 0.9806
|
|
IC C1 C2 O2 HO2 1.5564 116.87 -119.27 106.08 0.9438
|
|
IC C2 C3 O3 HO3 1.4510 109.58 -29.18 102.05 0.9525
|
|
IC C3 C4 O4 HO4 1.5452 105.29 -22.81 109.42 0.9570
|
|
IC C5 C6 O6 HO6 1.4813 111.38 63.12 111.98 0.9972
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BALL 0.000 ! 4C1 beta-D-allose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / \ /
|
|
GROU ! C4 C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4195 111.04 124.25 111.51 1.1174
|
|
IC O1 O5 *C1 C2 1.4195 102.62 117.00 107.12 1.4947
|
|
IC O2 C3 *C2 H2 1.4041 113.70 -121.08 106.92 1.2090
|
|
IC O2 C1 *C2 C3 1.4041 113.52 -125.56 106.07 1.5053
|
|
IC O3 C4 *C3 H3 1.3756 114.59 -114.99 112.58 1.0991
|
|
IC O3 C2 *C3 C4 1.3756 110.80 -130.25 113.12 1.4926
|
|
IC O4 C5 *C4 H4 1.4086 116.22 -115.71 106.93 1.0762
|
|
IC O4 C3 *C4 C5 1.4086 108.71 -128.79 110.69 1.5002
|
|
IC C6 O5 *C5 H5 1.4986 113.17 117.77 109.71 1.1598
|
|
IC C6 C4 *C5 O5 1.4986 111.00 125.30 108.99 1.4520
|
|
IC O6 H62 *C6 H61 1.3973 108.34 -115.37 109.69 1.0887
|
|
IC O6 C5 *C6 H62 1.3973 111.64 -118.40 107.03 1.1034
|
|
IC O5 C1 C2 C3 1.3963 107.12 63.98 106.07 1.5053
|
|
IC C1 C2 C3 C4 1.4947 106.07 -56.87 113.12 1.4926
|
|
IC C2 C3 C4 C5 1.5053 113.12 50.62 110.69 1.5002
|
|
IC C3 C4 C5 O5 1.4926 110.69 -49.08 108.99 1.4520
|
|
IC C4 C5 O5 C1 1.5002 108.99 61.15 112.84 1.3963
|
|
IC C5 O5 C1 C2 1.4520 112.84 -69.50 107.12 1.4947
|
|
IC C4 C5 C6 O6 1.5002 111.00 -67.09 111.64 1.3973
|
|
IC O5 C1 O1 HO1 1.3963 102.62 -59.81 110.50 0.9588
|
|
IC C1 C2 O2 HO2 1.4947 113.52 75.20 110.55 0.9684
|
|
IC C2 C3 O3 HO3 1.5053 110.80 54.33 102.92 0.9436
|
|
IC C3 C4 O4 HO4 1.4926 108.71 -37.98 105.06 0.9792
|
|
IC C5 C6 O6 HO6 1.4986 111.64 43.65 106.81 0.9783
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI AGAL 0.000 ! 4C1 alpha-D-galactose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.140 ! / \ O3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! H3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3865 108.93 -123.99 104.38 1.1081
|
|
IC O1 O5 *C1 C2 1.3865 108.96 -118.67 108.85 1.5226
|
|
IC O2 C3 *C2 H2 1.4411 111.34 -110.11 102.47 1.1187
|
|
IC O2 C1 *C2 C3 1.4411 115.23 -135.16 118.19 1.4969
|
|
IC O3 C4 *C3 H3 1.4266 109.02 118.09 104.61 1.1300
|
|
IC O3 C2 *C3 C4 1.4266 116.32 123.96 109.32 1.5156
|
|
IC O4 C5 *C4 H4 1.4233 107.75 119.05 111.86 1.0818
|
|
IC O4 C3 *C4 C5 1.4233 111.62 121.16 112.36 1.4931
|
|
IC C6 O5 *C5 H5 1.5325 113.82 109.66 108.87 1.1501
|
|
IC C6 C4 *C5 O5 1.5325 115.44 135.15 114.56 1.4252
|
|
IC O6 H62 *C6 H61 1.4421 111.00 -121.63 104.24 1.1078
|
|
IC O6 C5 *C6 H62 1.4421 112.98 -123.79 108.85 1.1420
|
|
IC O5 C1 C2 C3 1.4134 108.85 48.90 118.19 1.4969
|
|
IC C1 C2 C3 C4 1.5226 118.19 -46.22 109.32 1.5156
|
|
IC C2 C3 C4 C5 1.4969 109.32 44.65 112.36 1.4931
|
|
IC C3 C4 C5 O5 1.5156 112.36 -50.65 114.56 1.4252
|
|
IC C4 C5 O5 C1 1.4931 114.56 55.65 115.64 1.4134
|
|
IC C5 O5 C1 C2 1.4252 115.64 -51.39 108.85 1.5226
|
|
IC C4 C5 C6 O6 1.4931 115.44 65.25 112.98 1.4421
|
|
IC O5 C1 O1 HO1 1.4134 108.96 63.08 109.87 0.9758
|
|
IC C1 C2 O2 HO2 1.5226 115.23 -42.41 115.36 0.9113
|
|
IC C2 C3 O3 HO3 1.4969 116.32 -21.70 115.24 0.9926
|
|
IC C3 C4 O4 HO4 1.5156 111.62 -23.31 104.57 0.9949
|
|
IC C5 C6 O6 HO6 1.5325 112.98 -45.14 110.63 0.9762
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BGAL 0.000 ! 4C1 beta-D-galactose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.140 ! / \ O3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! H3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3474 106.42 116.51 115.09 1.1438
|
|
IC O1 O5 *C1 C2 1.3474 104.56 115.77 113.93 1.5410
|
|
IC O2 C3 *C2 H2 1.4631 108.10 -121.28 108.50 1.1329
|
|
IC O2 C1 *C2 C3 1.4631 114.38 -122.04 110.23 1.4726
|
|
IC O3 C4 *C3 H3 1.4614 112.11 123.20 113.19 1.1731
|
|
IC O3 C2 *C3 C4 1.4614 110.41 123.80 109.34 1.5276
|
|
IC O4 C5 *C4 H4 1.4408 117.10 124.69 105.11 1.1036
|
|
IC O4 C3 *C4 C5 1.4408 108.63 126.45 105.69 1.5707
|
|
IC C6 O5 *C5 H5 1.5525 105.55 121.59 108.44 1.0948
|
|
IC C6 C4 *C5 O5 1.5525 109.96 114.62 107.87 1.4748
|
|
IC O6 H62 *C6 H61 1.4039 115.08 -121.25 107.51 1.1562
|
|
IC O6 C5 *C6 H62 1.4039 111.39 -123.55 102.46 1.1003
|
|
IC O5 C1 C2 C3 1.3914 113.93 52.67 110.23 1.4726
|
|
IC C1 C2 C3 C4 1.5410 110.23 -56.55 109.34 1.5276
|
|
IC C2 C3 C4 C5 1.4726 109.34 62.95 105.69 1.5707
|
|
IC C3 C4 C5 O5 1.5276 105.69 -63.57 107.87 1.4748
|
|
IC C4 C5 O5 C1 1.5707 107.87 61.04 112.05 1.3914
|
|
IC C5 O5 C1 C2 1.4748 112.05 -55.18 113.93 1.5410
|
|
IC C4 C5 C6 O6 1.5707 109.96 47.46 111.39 1.4039
|
|
IC O5 C1 O1 HO1 1.3914 104.56 47.03 104.25 0.9837
|
|
IC C1 C2 O2 HO2 1.5410 114.38 86.78 105.57 0.9458
|
|
IC C2 C3 O3 HO3 1.4726 110.41 -41.42 104.34 0.9789
|
|
IC C3 C4 O4 HO4 1.5276 108.63 -53.94 107.01 0.9519
|
|
IC C5 C6 O6 HO6 1.5525 111.39 -11.52 102.88 0.9548
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI AGUL 0.000 ! 4C1 alpha-D-gulose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / \ /
|
|
GROU ! C4 C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / OH1-H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3730 109.13 -114.32 110.17 1.0759
|
|
IC O1 O5 *C1 C2 1.3730 110.11 -124.26 115.65 1.5446
|
|
IC O2 C3 *C2 H2 1.4253 116.11 -117.13 110.47 1.1056
|
|
IC O2 C1 *C2 C3 1.4253 116.42 -134.99 110.24 1.4821
|
|
IC O3 C4 *C3 H3 1.4366 112.23 -118.25 111.07 1.1689
|
|
IC O3 C2 *C3 C4 1.4366 110.15 -125.94 112.38 1.4818
|
|
IC O4 C5 *C4 H4 1.4291 112.18 115.14 108.47 1.1681
|
|
IC O4 C3 *C4 C5 1.4291 107.17 123.89 112.71 1.4952
|
|
IC C6 O5 *C5 H5 1.5584 110.62 116.21 108.29 1.1257
|
|
IC C6 C4 *C5 O5 1.5584 110.85 124.27 112.26 1.4186
|
|
IC O6 H62 *C6 H61 1.3799 102.93 -113.47 106.66 1.1307
|
|
IC O6 C5 *C6 H62 1.3799 111.99 -112.02 106.89 1.1210
|
|
IC O5 C1 C2 C3 1.4591 115.65 47.62 110.24 1.4821
|
|
IC C1 C2 C3 C4 1.5446 110.24 -46.69 112.38 1.4818
|
|
IC C2 C3 C4 C5 1.4821 112.38 52.71 112.71 1.4952
|
|
IC C3 C4 C5 O5 1.4818 112.71 -57.13 112.26 1.4186
|
|
IC C4 C5 O5 C1 1.4952 112.26 55.40 110.94 1.4591
|
|
IC C5 O5 C1 C2 1.4186 110.94 -52.14 115.65 1.5446
|
|
IC C4 C5 C6 O6 1.4952 110.85 -166.43 111.99 1.3799
|
|
IC O5 C1 O1 HO1 1.4591 110.11 -74.56 109.17 0.9540
|
|
IC C1 C2 O2 HO2 1.5446 116.42 -66.49 108.06 0.9292
|
|
IC C2 C3 O3 HO3 1.4821 110.15 105.79 106.12 0.9949
|
|
IC C3 C4 O4 HO4 1.4818 107.17 79.28 112.61 0.9495
|
|
IC C5 C6 O6 HO6 1.5584 111.99 -91.22 109.74 0.9787
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BGUL 0.000 ! 4C1 beta-D-gulose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / \ /
|
|
GROU ! C4 C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3825 109.34 125.34 110.63 1.1765
|
|
IC O1 O5 *C1 C2 1.3825 105.20 119.53 113.55 1.5176
|
|
IC O2 C3 *C2 H2 1.4360 113.17 -113.77 111.02 1.1213
|
|
IC O2 C1 *C2 C3 1.4360 116.61 -130.62 110.04 1.5067
|
|
IC O3 C4 *C3 H3 1.4253 112.90 -120.39 107.67 1.1673
|
|
IC O3 C2 *C3 C4 1.4253 109.69 -125.40 110.93 1.5032
|
|
IC O4 C5 *C4 H4 1.3908 113.46 123.34 110.19 1.1566
|
|
IC O4 C3 *C4 C5 1.3908 108.13 124.77 110.57 1.4791
|
|
IC C6 O5 *C5 H5 1.5276 112.58 118.28 105.66 1.1232
|
|
IC C6 C4 *C5 O5 1.5276 110.58 124.45 109.25 1.4518
|
|
IC O6 H62 *C6 H61 1.3660 102.24 -115.00 103.17 1.1275
|
|
IC O6 C5 *C6 H62 1.3660 111.24 -112.09 109.18 1.1265
|
|
IC O5 C1 C2 C3 1.4490 113.55 50.27 110.04 1.5067
|
|
IC C1 C2 C3 C4 1.5176 110.04 -50.09 110.93 1.5032
|
|
IC C2 C3 C4 C5 1.5067 110.93 57.08 110.57 1.4791
|
|
IC C3 C4 C5 O5 1.5032 110.57 -61.38 109.25 1.4518
|
|
IC C4 C5 O5 C1 1.4791 109.25 60.60 111.35 1.4490
|
|
IC C5 O5 C1 C2 1.4518 111.35 -56.04 113.55 1.5176
|
|
IC C4 C5 C6 O6 1.4791 110.58 -176.59 111.24 1.3660
|
|
IC O5 C1 O1 HO1 1.4490 105.20 171.60 108.75 0.9716
|
|
IC C1 C2 O2 HO2 1.5176 116.61 -127.96 107.98 0.9472
|
|
IC C2 C3 O3 HO3 1.5067 109.69 130.39 105.07 1.0055
|
|
IC C3 C4 O4 HO4 1.5032 108.13 82.45 111.30 0.9602
|
|
IC C5 C6 O6 HO6 1.5276 111.24 -97.14 109.20 0.9823
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI AIDO 0.000 ! 4C1 alpha-D-idose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO2 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 O2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 H2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4030 110.70 -118.01 108.88 1.1054
|
|
IC O1 O5 *C1 C2 1.4030 109.49 -123.53 112.49 1.5064
|
|
IC O2 C3 *C2 H2 1.4727 106.55 115.47 118.67 1.1042
|
|
IC O2 C1 *C2 C3 1.4727 114.02 119.04 109.20 1.5200
|
|
IC O3 C4 *C3 H3 1.3943 115.01 -112.29 105.01 1.1238
|
|
IC O3 C2 *C3 C4 1.3943 110.14 -129.45 112.14 1.4804
|
|
IC O4 C5 *C4 H4 1.3892 107.94 119.64 111.65 1.0936
|
|
IC O4 C3 *C4 C5 1.3892 112.33 120.17 109.88 1.5085
|
|
IC C6 O5 *C5 H5 1.4888 112.14 120.03 112.38 1.1256
|
|
IC C6 C4 *C5 O5 1.4888 110.66 126.55 112.81 1.4342
|
|
IC O6 H62 *C6 H61 1.4374 107.23 -124.60 117.65 1.1136
|
|
IC O6 C5 *C6 H62 1.4374 109.49 -113.02 101.29 1.1194
|
|
IC O5 C1 C2 C3 1.3559 112.49 54.93 109.20 1.5200
|
|
IC C1 C2 C3 C4 1.5064 109.20 -52.86 112.14 1.4804
|
|
IC C2 C3 C4 C5 1.5200 112.14 51.12 109.88 1.5085
|
|
IC C3 C4 C5 O5 1.4804 109.88 -50.48 112.81 1.4342
|
|
IC C4 C5 O5 C1 1.5085 112.81 54.91 114.73 1.3559
|
|
IC C5 O5 C1 C2 1.4342 114.73 -57.05 112.49 1.5064
|
|
IC C4 C5 C6 O6 1.5085 110.66 -162.82 109.49 1.4374
|
|
IC O5 C1 O1 HO1 1.3559 109.49 56.20 106.74 0.9610
|
|
IC C1 C2 O2 HO2 1.5064 114.02 -149.77 114.21 1.0133
|
|
IC C2 C3 O3 HO3 1.5200 110.14 -41.24 109.63 0.9224
|
|
IC C3 C4 O4 HO4 1.4804 112.33 55.76 112.56 0.9964
|
|
IC C5 C6 O6 HO6 1.4888 109.49 -121.61 102.80 0.9533
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI BIDO 0.000 ! 4C1 beta-D-idose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO2 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 O2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 H2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3628 112.08 120.79 108.00 1.1750
|
|
IC O1 O5 *C1 C2 1.3628 106.67 125.22 115.43 1.5202
|
|
IC O2 C3 *C2 H2 1.4093 107.12 113.85 108.43 1.1113
|
|
IC O2 C1 *C2 C3 1.4093 114.99 119.35 107.74 1.5055
|
|
IC O3 C4 *C3 H3 1.4194 112.06 -119.21 105.92 1.1298
|
|
IC O3 C2 *C3 C4 1.4194 109.82 -123.13 109.02 1.5258
|
|
IC O4 C5 *C4 H4 1.3936 112.11 114.28 108.15 1.0879
|
|
IC O4 C3 *C4 C5 1.3936 107.61 126.57 116.15 1.4852
|
|
IC C6 O5 *C5 H5 1.4598 110.36 116.44 107.74 1.1268
|
|
IC C6 C4 *C5 O5 1.4598 114.14 127.04 112.82 1.4371
|
|
IC O6 H62 *C6 H61 1.3728 112.75 -114.37 102.31 1.1593
|
|
IC O6 C5 *C6 H62 1.3728 111.22 -129.49 114.76 1.1023
|
|
IC O5 C1 C2 C3 1.4409 115.43 58.58 107.74 1.5055
|
|
IC C1 C2 C3 C4 1.5202 107.74 -52.96 109.02 1.5258
|
|
IC C2 C3 C4 C5 1.5055 109.02 51.16 116.15 1.4852
|
|
IC C3 C4 C5 O5 1.5258 116.15 -47.54 112.82 1.4371
|
|
IC C4 C5 O5 C1 1.4852 112.82 47.40 112.38 1.4409
|
|
IC C5 O5 C1 C2 1.4371 112.38 -55.49 115.43 1.5202
|
|
IC C4 C5 C6 O6 1.4852 114.14 -162.57 111.22 1.3728
|
|
IC O5 C1 O1 HO1 1.4409 106.67 -44.97 112.65 0.9677
|
|
IC C1 C2 O2 HO2 1.5202 114.99 -80.74 113.28 0.9808
|
|
IC C2 C3 O3 HO3 1.5055 109.82 106.91 109.96 0.9958
|
|
IC C3 C4 O4 HO4 1.5258 107.61 51.84 98.03 0.9995
|
|
IC C5 C6 O6 HO6 1.4598 111.22 -138.12 110.40 0.9879
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI AMAN 0.000 ! 4C1 alpha-D-mannose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ /
|
|
GROU ! C4 | | C1
|
|
ATOM C2 CC3161 0.140 ! / \ O3 O2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! H3 H2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3975 110.50 -118.09 109.89 1.1050
|
|
IC O1 O5 *C1 C2 1.3975 108.93 -123.71 113.70 1.4876
|
|
IC O2 C3 *C2 H2 1.4750 107.62 114.46 115.21 1.1022
|
|
IC O2 C1 *C2 C3 1.4750 114.83 120.80 109.00 1.5586
|
|
IC O3 C4 *C3 H3 1.4261 109.30 119.59 108.95 1.1150
|
|
IC O3 C2 *C3 C4 1.4261 109.19 118.55 107.65 1.5049
|
|
IC O4 C5 *C4 H4 1.3887 107.72 -127.19 110.85 1.1254
|
|
IC O4 C3 *C4 C5 1.3887 108.42 -117.81 110.46 1.5035
|
|
IC C6 O5 *C5 H5 1.4825 112.02 117.79 109.03 1.1288
|
|
IC C6 C4 *C5 O5 1.4825 112.70 127.52 112.13 1.4375
|
|
IC O6 H62 *C6 H61 1.4292 107.96 -123.56 113.24 1.1140
|
|
IC O6 C5 *C6 H62 1.4292 109.39 -114.45 102.63 1.1098
|
|
IC O5 C1 C2 C3 1.3632 113.70 56.64 109.00 1.5586
|
|
IC C1 C2 C3 C4 1.4876 109.00 -56.11 107.65 1.5049
|
|
IC C2 C3 C4 C5 1.5586 107.65 55.76 110.46 1.5035
|
|
IC C3 C4 C5 O5 1.5049 110.46 -54.16 112.13 1.4375
|
|
IC C4 C5 O5 C1 1.5035 112.13 53.40 114.61 1.3632
|
|
IC C5 O5 C1 C2 1.4375 114.61 -55.52 113.70 1.4876
|
|
IC C4 C5 C6 O6 1.5035 112.70 -173.75 109.39 1.4292
|
|
IC O5 C1 O1 HO1 1.3632 108.93 53.42 107.62 0.9615
|
|
IC C1 C2 O2 HO2 1.4876 114.83 -137.09 114.41 1.0113
|
|
IC C2 C3 O3 HO3 1.5586 109.19 60.11 113.74 0.9944
|
|
IC C3 C4 O4 HO4 1.5049 108.42 42.16 103.57 0.9552
|
|
IC C5 C6 O6 HO6 1.4825 109.39 -84.75 103.86 0.9396
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI BMAN 0.000 ! 4C1 beta-D-mannose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ /
|
|
GROU ! C4 | | C1
|
|
ATOM C2 CC3161 0.140 ! / \ O3 O2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! H3 H2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4147 114.01 123.87 115.47 1.1241
|
|
IC O1 O5 *C1 C2 1.4147 102.76 121.94 110.36 1.5194
|
|
IC O2 C3 *C2 H2 1.4714 110.16 123.24 108.47 1.1051
|
|
IC O2 C1 *C2 C3 1.4714 114.57 122.69 107.36 1.5071
|
|
IC O3 C4 *C3 H3 1.3878 111.68 114.99 113.62 1.1108
|
|
IC O3 C2 *C3 C4 1.3878 109.74 124.46 111.76 1.5071
|
|
IC O4 C5 *C4 H4 1.3992 108.74 -119.41 104.60 1.1086
|
|
IC O4 C3 *C4 C5 1.3992 114.29 -123.16 110.67 1.5450
|
|
IC C6 O5 *C5 H5 1.5345 108.55 116.69 108.96 1.0801
|
|
IC C6 C4 *C5 O5 1.5345 111.73 122.98 113.28 1.4134
|
|
IC O6 H62 *C6 H61 1.4228 107.34 -116.56 114.05 1.1041
|
|
IC O6 C5 *C6 H62 1.4228 116.50 -120.25 107.28 1.1156
|
|
IC O5 C1 C2 C3 1.4381 110.36 63.05 107.36 1.5071
|
|
IC C1 C2 C3 C4 1.5194 107.36 -55.99 111.76 1.5071
|
|
IC C2 C3 C4 C5 1.5071 111.76 49.25 110.67 1.5450
|
|
IC C3 C4 C5 O5 1.5071 110.67 -49.18 113.28 1.4134
|
|
IC C4 C5 O5 C1 1.5450 113.28 56.65 110.70 1.4381
|
|
IC C5 O5 C1 C2 1.4134 110.70 -64.29 110.36 1.5194
|
|
IC C4 C5 C6 O6 1.5450 111.73 -168.80 116.50 1.4228
|
|
IC O5 C1 O1 HO1 1.4381 102.76 -14.89 110.00 0.9891
|
|
IC C1 C2 O2 HO2 1.5194 114.57 -31.81 104.69 0.9864
|
|
IC C2 C3 O3 HO3 1.5071 109.74 46.67 101.47 0.9688
|
|
IC C3 C4 O4 HO4 1.5071 114.29 42.72 117.62 0.9726
|
|
IC C5 C6 O6 HO6 1.5345 116.50 -62.83 105.97 0.9733
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI ATAL 0.000 ! 4C1 alpha-D-talose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ /
|
|
GROU ! C4 | | C1
|
|
ATOM C2 CC3161 0.140 ! / \ O3 O2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! H3 H2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4221 107.55 -121.04 103.18 1.1260
|
|
IC O1 O5 *C1 C2 1.4221 108.10 -120.96 116.21 1.5424
|
|
IC O2 C3 *C2 H2 1.4492 108.99 111.12 111.71 1.1130
|
|
IC O2 C1 *C2 C3 1.4492 110.19 121.38 111.84 1.4843
|
|
IC O3 C4 *C3 H3 1.4110 114.05 118.54 103.93 1.1185
|
|
IC O3 C2 *C3 C4 1.4110 111.20 126.43 108.81 1.5416
|
|
IC O4 C5 *C4 H4 1.3621 111.29 117.93 107.00 1.0823
|
|
IC O4 C3 *C4 C5 1.3621 110.03 125.60 113.70 1.5072
|
|
IC C6 O5 *C5 H5 1.5017 109.27 111.35 106.33 1.1114
|
|
IC C6 C4 *C5 O5 1.5017 116.34 129.67 115.09 1.4356
|
|
IC O6 H62 *C6 H61 1.4386 106.14 -124.99 106.59 1.1207
|
|
IC O6 C5 *C6 H62 1.4386 110.98 -119.80 114.03 1.1369
|
|
IC O5 C1 C2 C3 1.4303 116.21 51.66 111.84 1.4843
|
|
IC C1 C2 C3 C4 1.5424 111.84 -50.94 108.81 1.5416
|
|
IC C2 C3 C4 C5 1.4843 108.81 51.41 113.70 1.5072
|
|
IC C3 C4 C5 O5 1.5416 113.70 -49.51 115.09 1.4356
|
|
IC C4 C5 O5 C1 1.5072 115.09 46.15 113.29 1.4303
|
|
IC C5 O5 C1 C2 1.4356 113.29 -47.30 116.21 1.5424
|
|
IC C4 C5 C6 O6 1.5072 116.34 63.06 110.98 1.4386
|
|
IC O5 C1 O1 HO1 1.4303 108.10 62.34 103.18 0.9787
|
|
IC C1 C2 O2 HO2 1.5424 110.19 97.32 103.39 0.9815
|
|
IC C2 C3 O3 HO3 1.4843 111.20 60.87 105.69 0.9861
|
|
IC C3 C4 O4 HO4 1.5416 110.03 150.82 103.42 0.9772
|
|
IC C5 C6 O6 HO6 1.5017 110.98 78.75 112.42 0.9516
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI BTAL 0.000 ! 4C1 beta-D-talose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ /
|
|
GROU ! C4 | | C1
|
|
ATOM C2 CC3161 0.140 ! / \ O3 O2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! H3 H2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3889 106.87 117.83 101.80 1.1309
|
|
IC O1 O5 *C1 C2 1.3889 112.84 124.25 116.58 1.5618
|
|
IC O2 C3 *C2 H2 1.4489 109.20 113.88 114.91 1.1114
|
|
IC O2 C1 *C2 C3 1.4489 112.96 121.77 109.28 1.5591
|
|
IC O3 C4 *C3 H3 1.4529 113.77 116.04 109.93 1.1125
|
|
IC O3 C2 *C3 C4 1.4529 112.93 125.64 106.60 1.5550
|
|
IC O4 C5 *C4 H4 1.4470 115.26 126.65 112.14 1.0859
|
|
IC O4 C3 *C4 C5 1.4470 108.47 129.11 113.03 1.6431
|
|
IC C6 O5 *C5 H5 1.5283 109.17 120.52 109.23 1.1154
|
|
IC C6 C4 *C5 O5 1.5283 113.70 121.95 108.88 1.4584
|
|
IC O6 H62 *C6 H61 1.4345 107.01 -118.66 112.81 1.1184
|
|
IC O6 C5 *C6 H62 1.4345 113.18 -117.75 107.19 1.0553
|
|
IC O5 C1 C2 C3 1.4104 116.58 57.36 109.28 1.5591
|
|
IC C1 C2 C3 C4 1.5618 109.28 -53.96 106.60 1.5550
|
|
IC C2 C3 C4 C5 1.5591 106.60 55.67 113.03 1.6431
|
|
IC C3 C4 C5 O5 1.5550 113.03 -54.67 108.88 1.4584
|
|
IC C4 C5 O5 C1 1.6431 108.88 52.47 113.48 1.4104
|
|
IC C5 O5 C1 C2 1.4584 113.48 -57.26 116.58 1.5618
|
|
IC C4 C5 C6 O6 1.6431 113.70 53.91 113.18 1.4345
|
|
IC O5 C1 O1 HO1 1.4104 112.84 72.22 102.95 0.9977
|
|
IC C1 C2 O2 HO2 1.5618 112.96 75.45 111.93 0.9813
|
|
IC C2 C3 O3 HO3 1.5591 112.93 50.13 113.60 0.9452
|
|
IC C3 C4 O4 HO4 1.5550 108.47 171.51 110.20 0.9652
|
|
IC C5 C6 O6 HO6 1.5283 113.18 80.67 113.04 0.9869
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
! hexopyranose analogs
|
|
|
|
RESI AXYL 0.000 ! alpha-D-xylose (a-glucose w/o exocyclic moiety) og
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! H52
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3263 0.020 ! H51-C5---O5
|
|
ATOM H51 HCA2 0.090 ! H4 / \ H1
|
|
ATOM H52 HCA2 0.090 ! \ / HO3 \ /
|
|
ATOM O5 OC3C61 -0.400 ! C4 | C1
|
|
GROU ! / \ O3 H2 / \
|
|
ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1
|
|
ATOM H2 HCA1 0.090 ! C3---C2
|
|
ATOM O2 OC311 -0.650 ! | |
|
|
ATOM HO2 HCP1 0.420 ! H3 O2-HO2
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H51 C5 H52 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905
|
|
IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218
|
|
IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892
|
|
IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167
|
|
IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957
|
|
IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102
|
|
IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972
|
|
IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171
|
|
IC H52 O5 *C5 H51 1.0900 105.42 117.88 109.66 1.0926
|
|
IC H52 C4 *C5 O5 1.0900 112.84 117.26 109.77 1.4384
|
|
IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167
|
|
IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102
|
|
IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171
|
|
IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384
|
|
IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059
|
|
IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218
|
|
IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634
|
|
IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665
|
|
IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641
|
|
IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BXYL 0.000 ! beta-D-xylose (b-glucose w/o exocyclic moiety) og
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! H52
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3263 0.020 ! H51-C5---O5
|
|
ATOM H51 HCA2 0.090 ! H4 / \ O1-HO1
|
|
ATOM H52 HCA2 0.090 ! \ / HO3 \ /
|
|
ATOM O5 OC3C61 -0.400 ! C4 | C1
|
|
GROU ! / \ O3 H2 / \
|
|
ATOM C2 CC3161 0.140 ! HO4-O4 \| | / H1
|
|
ATOM H2 HCA1 0.090 ! C3---C2
|
|
ATOM O2 OC311 -0.650 ! | |
|
|
ATOM HO2 HCP1 0.420 ! H3 O2-HO2
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H51 C5 H52 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905
|
|
IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218
|
|
IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892
|
|
IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167
|
|
IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957
|
|
IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102
|
|
IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972
|
|
IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171
|
|
IC H52 O5 *C5 H51 1.0900 105.42 117.88 109.66 1.0926
|
|
IC H52 C4 *C5 O5 1.0900 112.84 117.26 109.77 1.4384
|
|
IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167
|
|
IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102
|
|
IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171
|
|
IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384
|
|
IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059
|
|
IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218
|
|
IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634
|
|
IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665
|
|
IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641
|
|
IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI AFUC 0.000 ! alpha-L-fucose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! H5
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 /| \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / C6 HO2 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 O2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 H2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC331 -0.270
|
|
ATOM H61 HCA3 0.090
|
|
ATOM H62 HCA3 0.090
|
|
ATOM H63 HCA3 0.090
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 H63 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905
|
|
IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218
|
|
IC O2 C3 *C2 H2 1.4190 110.99 116.97 108.77 1.0892
|
|
IC O2 C1 *C2 C3 1.4190 111.74 123.77 110.04 1.5167
|
|
IC O3 C4 *C3 H3 1.4198 108.29 -120.00 108.28 1.0957
|
|
IC O3 C2 *C3 C4 1.4198 111.19 -120.00 110.08 1.5102
|
|
IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972
|
|
IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171
|
|
IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926
|
|
IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384
|
|
IC H63 H62 *C6 H61 1.0900 111.42 118.10 108.62 1.0873
|
|
IC H63 C5 *C6 H62 1.0900 111.44 123.18 108.72 1.0943
|
|
IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167
|
|
IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102
|
|
IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171
|
|
IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384
|
|
IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059
|
|
IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218
|
|
IC C4 C5 C6 H63 1.5171 112.84 -60.00 111.44 1.0900
|
|
IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634
|
|
IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665
|
|
IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641
|
|
IC C3 C4 O4 HO4 1.5102 111.43 60.00 105.89 0.9645
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BFUC 0.000 ! beta-L-fucose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! H5
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 /| \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / C6 HO2 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 O2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 H2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC331 -0.270
|
|
ATOM H61 HCA3 0.090
|
|
ATOM H62 HCA3 0.090
|
|
ATOM H63 HCA3 0.090
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 H63 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905
|
|
IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218
|
|
IC O2 C3 *C2 H2 1.4190 110.99 116.97 108.77 1.0892
|
|
IC O2 C1 *C2 C3 1.4190 111.74 123.77 110.04 1.5167
|
|
IC O3 C4 *C3 H3 1.4198 108.29 -120.00 108.28 1.0957
|
|
IC O3 C2 *C3 C4 1.4198 111.19 -120.00 110.08 1.5102
|
|
IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972
|
|
IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171
|
|
IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926
|
|
IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384
|
|
IC H63 H62 *C6 H61 1.0900 111.42 118.10 108.62 1.0873
|
|
IC H63 C5 *C6 H62 1.0900 111.44 123.18 108.72 1.0943
|
|
IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167
|
|
IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102
|
|
IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171
|
|
IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384
|
|
IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059
|
|
IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218
|
|
IC C4 C5 C6 H63 1.5171 112.84 -60.00 111.44 1.0900
|
|
IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634
|
|
IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665
|
|
IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641
|
|
IC C3 C4 O4 HO4 1.5102 111.43 60.00 105.89 0.9645
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI ARHM 0.000 ! alpha-L-rhamnose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! H5
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 /| \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / C6 \ /
|
|
GROU ! C4 C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC331 -0.270
|
|
ATOM H61 HCA3 0.090
|
|
ATOM H62 HCA3 0.090
|
|
ATOM H63 HCA3 0.090
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 H63 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3944 113.12 113.32 113.54 1.0931
|
|
IC O1 O5 *C1 C2 1.3944 105.17 121.89 109.59 1.4844
|
|
IC O2 C3 *C2 H2 1.4612 106.71 -126.02 112.57 1.1816
|
|
IC O2 C1 *C2 C3 1.4612 109.67 -117.56 110.83 1.4609
|
|
IC O3 C4 *C3 H3 1.4249 115.14 -115.25 103.02 1.1148
|
|
IC O3 C2 *C3 C4 1.4249 110.80 -128.44 109.99 1.5307
|
|
IC O4 C5 *C4 H4 1.4184 113.92 119.20 107.62 1.0892
|
|
IC O4 C3 *C4 C5 1.4184 109.75 125.32 108.89 1.5190
|
|
IC C6 O5 *C5 H5 1.4678 111.82 -109.89 114.96 1.1578
|
|
IC C6 C4 *C5 O5 1.4678 113.08 -124.54 108.34 1.3672
|
|
IC H63 H62 *C6 H61 1.1174 112.38 -117.89 109.34 1.1241
|
|
IC H63 C5 *C6 H62 1.1174 108.33 -126.36 114.61 1.1464
|
|
IC O5 C1 C2 C3 1.4059 109.59 -55.45 110.83 1.4609
|
|
IC C1 C2 C3 C4 1.4844 110.83 54.11 109.99 1.5307
|
|
IC C2 C3 C4 C5 1.4609 109.99 -54.46 108.89 1.5190
|
|
IC C3 C4 C5 O5 1.5307 108.89 56.69 108.34 1.3672
|
|
IC C4 C5 O5 C1 1.5190 108.34 -62.43 115.13 1.4059
|
|
IC C5 O5 C1 C2 1.3672 115.13 61.67 109.59 1.4844
|
|
IC C4 C5 C6 H63 1.5190 113.08 52.76 108.33 1.1174
|
|
IC O5 C1 O1 HO1 1.4059 105.17 -30.22 102.74 0.9773
|
|
IC C1 C2 O2 HO2 1.4844 109.67 157.83 107.43 0.9550
|
|
IC C2 C3 O3 HO3 1.4609 110.80 116.12 106.91 0.9395
|
|
IC C3 C4 O4 HO4 1.5307 109.75 -60.70 104.02 0.9983
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI BRHM 0.000 ! beta-L-rhamnose
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! H5
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 /| \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / C6 \ /
|
|
GROU ! C4 C1
|
|
ATOM C2 CC3161 0.140 ! / \ H3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! HO3-O3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC331 -0.270
|
|
ATOM H61 HCA3 0.090
|
|
ATOM H62 HCA3 0.090
|
|
ATOM H63 HCA3 0.090
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 H63 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3714 115.44 -130.32 115.66 1.0650
|
|
IC O1 O5 *C1 C2 1.3714 97.71 -119.30 105.93 1.5102
|
|
IC O2 C3 *C2 H2 1.3856 108.96 -112.88 106.64 1.1412
|
|
IC O2 C1 *C2 C3 1.3856 116.70 -120.64 104.85 1.4969
|
|
IC O3 C4 *C3 H3 1.4067 117.08 -121.23 112.45 1.1256
|
|
IC O3 C2 *C3 C4 1.4067 105.81 -126.39 108.46 1.5378
|
|
IC O4 C5 *C4 H4 1.4328 108.73 117.09 110.37 1.0977
|
|
IC O4 C3 *C4 C5 1.4328 110.49 118.94 108.23 1.5255
|
|
IC C6 O5 *C5 H5 1.4958 114.03 -119.66 110.58 1.1663
|
|
IC C6 C4 *C5 O5 1.4958 112.76 -124.39 104.52 1.4571
|
|
IC H63 H62 *C6 H61 1.0742 103.31 -117.49 107.00 1.1261
|
|
IC H63 C5 *C6 H62 1.0742 116.58 -112.26 102.92 1.1600
|
|
IC O5 C1 C2 C3 1.3759 105.93 -67.20 104.85 1.4969
|
|
IC C1 C2 C3 C4 1.5102 104.85 62.91 108.46 1.5378
|
|
IC C2 C3 C4 C5 1.4969 108.46 -60.49 108.23 1.5255
|
|
IC C3 C4 C5 O5 1.5378 108.23 57.27 104.52 1.4571
|
|
IC C4 C5 O5 C1 1.5255 104.52 -66.65 112.86 1.3759
|
|
IC C5 O5 C1 C2 1.4571 112.86 72.37 105.93 1.5102
|
|
IC C4 C5 C6 H63 1.5255 112.76 44.47 116.58 1.0742
|
|
IC O5 C1 O1 HO1 1.3759 97.71 -50.57 98.55 0.9672
|
|
IC C1 C2 O2 HO2 1.5102 116.70 155.81 109.09 0.9625
|
|
IC C2 C3 O3 HO3 1.4969 105.81 -154.73 110.78 0.9646
|
|
IC C3 C4 O4 HO4 1.5378 110.49 -122.40 103.96 0.9808
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI AGLCA -1.000 ! 4C1 alpha-D-glucoronic acid
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O61(-)
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! O62=C6
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.140 ! / \ O3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! H3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC2O2 0.520 !
|
|
ATOM O61 OC2D2 -0.760 !
|
|
ATOM O62 OC2D2 -0.760 !
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61
|
|
BOND C6 O62 C5 O5
|
|
IMPR C6 C5 O62 O61
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905
|
|
IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218
|
|
IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892
|
|
IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167
|
|
IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957
|
|
IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102
|
|
IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972
|
|
IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171
|
|
IC C6 O5 *C5 H5 1.5099 105.42 117.88 109.66 1.0926
|
|
IC C6 C4 *C5 O5 1.5099 112.84 117.26 109.77 1.4384
|
|
IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943
|
|
IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167
|
|
IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102
|
|
IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171
|
|
IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384
|
|
IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059
|
|
IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218
|
|
IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163
|
|
IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634
|
|
IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665
|
|
IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641
|
|
IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BGLCA -1.000 ! 4C1 beta-D-glucoronic acid
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O61(-)
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! O62=C6
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.140 ! / \ O3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! H3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC3161 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC2O2 0.520 !
|
|
ATOM O61 OC2D2 -0.760 !
|
|
ATOM O62 OC2D2 -0.760 !
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61
|
|
BOND C6 O62 C5 O5
|
|
IMPR C6 C5 O62 O61
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905
|
|
IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218
|
|
IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892
|
|
IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167
|
|
IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957
|
|
IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102
|
|
IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972
|
|
IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171
|
|
IC C6 O5 *C5 H5 1.5099 105.42 120.00 109.66 1.0926
|
|
IC C6 C4 *C5 O5 1.5099 112.84 120.00 109.77 1.4384
|
|
IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943
|
|
IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167
|
|
IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102
|
|
IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171
|
|
IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384
|
|
IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059
|
|
IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218
|
|
IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163
|
|
IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634
|
|
IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665
|
|
IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641
|
|
IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BGLCA0 0.000 ! 4C1 beta-D-glucoronic acid
|
|
! with alchemical 0 partial charges on COO group
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O61(-)
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! O62=C6
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.140 ! / \ O3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! H3 O2-HO2
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC3161 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC2O2 0.0 !
|
|
ATOM O61 OC2D2 0.0 !
|
|
ATOM O62 OC2D2 0.0 !
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61
|
|
BOND C6 O62 C5 O5
|
|
IMPR C6 C5 O62 O61
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905
|
|
IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218
|
|
IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892
|
|
IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167
|
|
IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957
|
|
IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102
|
|
IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972
|
|
IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171
|
|
IC C6 O5 *C5 H5 1.5099 105.42 120.00 109.66 1.0926
|
|
IC C6 C4 *C5 O5 1.5099 112.84 120.00 109.77 1.4384
|
|
IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943
|
|
IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167
|
|
IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102
|
|
IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171
|
|
IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384
|
|
IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059
|
|
IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218
|
|
IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163
|
|
IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634
|
|
IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665
|
|
IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641
|
|
IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI AIDOA -1.000 ! alpha-L-iduronic acid
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! H5
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! C5---O5
|
|
ATOM HO1 HCP1 0.420 ! H4 /| \ O1-HO1
|
|
ATOM C5 CC3163 0.110 ! \ / C6 HO3 \ /
|
|
ATOM H5 HCA1 0.090 ! C4 / C1
|
|
ATOM O5 OC3C61 -0.400 ! / \ O3 H2 / \
|
|
GROU ! HO4-O4 \| | / H1
|
|
ATOM C2 CC3161 0.140 ! C3---C2
|
|
ATOM H2 HCA1 0.090 ! | |
|
|
ATOM O2 OC311 -0.650 ! H3 O2-HO2
|
|
ATOM HO2 HCP1 0.420 !
|
|
GROU ! n.b.: O61 and O62 are attached to C6
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 ! |
|
|
ATOM O3 OC311 -0.650 ! O62=C6
|
|
ATOM HO3 HCP1 0.420 ! |
|
|
GROU ! O61(-)
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC2O2 0.520 !
|
|
ATOM O61 OC2D2 -0.760 !
|
|
ATOM O62 OC2D2 -0.760 !
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61
|
|
BOND C6 O62 C5 O5
|
|
IMPR C6 C5 O62 O61
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905
|
|
IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218
|
|
IC O2 C3 *C2 H2 1.4190 108.02 -120.00 108.77 1.0892
|
|
IC O2 C1 *C2 C3 1.4190 111.74 -120.00 110.04 1.5167
|
|
IC O3 C4 *C3 H3 1.4198 108.29 120.00 108.28 1.0957
|
|
IC O3 C2 *C3 C4 1.4198 111.19 120.00 110.08 1.5102
|
|
IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972
|
|
IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171
|
|
IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926
|
|
IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384
|
|
IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943
|
|
IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167
|
|
IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102
|
|
IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171
|
|
IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384
|
|
IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059
|
|
IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218
|
|
IC C4 C5 C6 O61 1.5171 112.84 120.00 111.44 1.4163
|
|
IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634
|
|
IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665
|
|
IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641
|
|
IC C3 C4 O4 HO4 1.5102 111.43 -60.00 105.89 0.9645
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BIDOA -1.000 ! beta-L-iduronic acid
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! H5
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! C5---O5
|
|
ATOM HO1 HCP1 0.420 ! H4 /| \ H1
|
|
ATOM C5 CC3163 0.110 ! \ / C6 HO3 \ /
|
|
ATOM H5 HCA1 0.090 ! C4 / C1
|
|
ATOM O5 OC3C61 -0.400 ! / \ O3 H2 / \
|
|
GROU ! HO4-O4 \| | / O1-HO1
|
|
ATOM C2 CC3161 0.140 ! C3---C2
|
|
ATOM H2 HCA1 0.090 ! | |
|
|
ATOM O2 OC311 -0.650 ! H3 O2-HO2
|
|
ATOM HO2 HCP1 0.420 !
|
|
GROU ! n.b.: O61 and O62 are attached to C6
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 ! |
|
|
ATOM O3 OC311 -0.650 ! O62=C6
|
|
ATOM HO3 HCP1 0.420 ! |
|
|
GROU ! O61(-)
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC2O2 0.520 !
|
|
ATOM O61 OC2D2 -0.760 !
|
|
ATOM O62 OC2D2 -0.760 !
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61
|
|
BOND C6 O62 C5 O5
|
|
IMPR C6 C5 O62 O61
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905
|
|
IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218
|
|
IC O2 C3 *C2 H2 1.4190 108.02 -120.00 108.77 1.0892
|
|
IC O2 C1 *C2 C3 1.4190 111.74 -120.00 110.04 1.5167
|
|
IC O3 C4 *C3 H3 1.4198 108.29 120.00 108.28 1.0957
|
|
IC O3 C2 *C3 C4 1.4198 111.19 120.00 110.08 1.5102
|
|
IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972
|
|
IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171
|
|
IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926
|
|
IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384
|
|
IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943
|
|
IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167
|
|
IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102
|
|
IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171
|
|
IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384
|
|
IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059
|
|
IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218
|
|
IC C4 C5 C6 O61 1.5171 112.84 120.00 111.44 1.4163
|
|
IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634
|
|
IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665
|
|
IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641
|
|
IC C3 C4 O4 HO4 1.5102 111.43 -60.00 105.89 0.9645
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI AGLCNA 0.000 ! 2-acetyl-2-deoxy-alpha-D-glucosamine
|
|
! (alpha N-acetylglucosamine or GlcNAc)
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.070 ! / \ O3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1
|
|
ATOM N NC2D1 -0.470 ! C3---C2
|
|
ATOM HN HCP1 0.310 ! | |
|
|
GROU ! H3 N-HN
|
|
ATOM C CC2O1 0.510 ! /
|
|
ATOM O OC2D1 -0.510 ! O=C HT1
|
|
GROU ! \ /
|
|
ATOM CT CC331 -0.270 ! HT2-CT
|
|
ATOM HT1 HCA3 0.090 ! \
|
|
ATOM HT2 HCA3 0.090 ! HT3
|
|
ATOM HT3 HCA3 0.090 !
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC3161 0.140 !
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 N N HN C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C
|
|
BOND C O C CT CT HT1 CT HT2 CT HT3
|
|
IMPR C CT N O
|
|
IMPR N C C2 HN
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905
|
|
IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218
|
|
IC N C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892
|
|
IC N C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167
|
|
IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957
|
|
IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102
|
|
IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972
|
|
IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171
|
|
IC C6 O5 *C5 H5 1.5099 105.42 117.88 109.66 1.0926
|
|
IC C6 C4 *C5 O5 1.5099 112.84 117.26 109.77 1.4384
|
|
IC O6 H62 *C6 H61 1.4163 111.41 -118.10 108.62 1.0873
|
|
IC O6 C5 *C6 H62 1.4163 111.44 -123.18 108.72 1.0943
|
|
IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167
|
|
IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102
|
|
IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171
|
|
IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384
|
|
IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059
|
|
IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218
|
|
IC C4 C5 C6 O6 1.5171 112.84 -179.74 111.44 1.4163
|
|
IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634
|
|
IC C1 C2 N HN 1.5218 111.74 -44.11 105.37 0.9665
|
|
IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641
|
|
IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645
|
|
IC C5 C6 O6 HO6 1.5099 111.44 -54.79 105.51 0.9630
|
|
IC C N C2 C3 1.0000 120.00 -60.00 120.00 1.0000
|
|
IC C C2 *N HN 1.0000 120.00 180.00 120.00 1.0000
|
|
IC CT C N C2 1.0000 120.00 180.00 120.00 1.0000
|
|
IC N CT *C O 1.0000 120.00 180.00 120.00 1.0000
|
|
IC O C CT HT1 1.0000 120.00 180.00 120.00 1.0000
|
|
IC O C CT HT2 1.0000 120.00 60.00 120.00 1.0000
|
|
IC O C CT HT3 1.0000 120.00 -60.00 120.00 1.0000
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BGLCNA 0.000 ! 2-acetyl-2-deoxy-beta-D-glucosamine
|
|
! (beta N-acetylglucosamine or GlcNAc)
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.070 ! / \ O3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1
|
|
ATOM N NC2D1 -0.470 ! C3---C2
|
|
ATOM HN HCP1 0.310 ! | |
|
|
GROU ! H3 N-HN
|
|
ATOM C CC2O1 0.510 ! /
|
|
ATOM O OC2D1 -0.510 ! O=C HT1
|
|
GROU ! \ /
|
|
ATOM CT CC331 -0.270 ! HT2-CT
|
|
ATOM HT1 HCA3 0.090 ! \
|
|
ATOM HT2 HCA3 0.090 ! HT3
|
|
ATOM HT3 HCA3 0.090 !
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC3161 0.140 !
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 N N HN C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C
|
|
BOND C O C CT CT HT1 CT HT2 CT HT3
|
|
IMPR C CT N O
|
|
IMPR N C C2 HN
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3949 109.50 118.29 110.11 1.1152
|
|
IC O1 O5 *C1 C2 1.3949 110.13 120.34 109.32 1.5156
|
|
IC N C3 *C2 H2 1.4607 113.70 -119.19 107.08 1.1227
|
|
IC N C1 *C2 C3 1.4607 112.62 -127.32 109.20 1.5149
|
|
IC O3 C4 *C3 H3 1.4246 110.45 117.60 108.58 1.1171
|
|
IC O3 C2 *C3 C4 1.4246 111.13 123.24 110.86 1.5168
|
|
IC O4 C5 *C4 H4 1.4204 110.47 -117.94 108.07 1.1172
|
|
IC O4 C3 *C4 C5 1.4204 110.88 -123.03 110.79 1.5206
|
|
IC C6 O5 *C5 H5 1.5134 108.06 117.57 109.86 1.1171
|
|
IC C6 C4 *C5 O5 1.5134 113.35 119.99 108.45 1.4386
|
|
IC O6 H62 *C6 H61 1.4280 109.26 -117.58 107.87 1.1141
|
|
IC O6 C5 *C6 H62 1.4280 111.18 -121.26 110.14 1.1132
|
|
IC O5 C1 C2 C3 1.4220 109.32 58.90 109.20 1.5149
|
|
IC C1 C2 C3 C4 1.5156 109.20 -52.68 110.86 1.5168
|
|
IC C2 C3 C4 C5 1.5149 110.86 52.13 110.79 1.5206
|
|
IC C3 C4 C5 O5 1.5168 110.79 -56.10 108.45 1.4386
|
|
IC C4 C5 O5 C1 1.5206 108.45 64.09 111.47 1.4220
|
|
IC C5 O5 C1 C2 1.4386 111.47 -66.18 109.32 1.5156
|
|
IC C4 C5 C6 O6 1.5206 113.35 -179.21 111.18 1.4280
|
|
IC O5 C1 O1 HO1 1.4220 110.13 53.79 107.03 0.9601
|
|
IC C1 C2 N HN 1.5156 112.62 -21.73 117.18 0.9940
|
|
IC C2 C3 O3 HO3 1.5149 111.13 0.20 109.43 0.9762
|
|
IC C3 C4 O4 HO4 1.5168 110.88 45.93 106.90 0.9672
|
|
IC C5 C6 O6 HO6 1.5134 111.18 -58.35 108.74 0.9641
|
|
IC C N C2 C3 1.3365 123.04 -84.98 113.70 1.5149
|
|
IC C C2 *N HN 1.3365 123.04 -171.85 117.18 0.9940
|
|
IC CT C N C2 1.4798 117.02 -173.18 123.04 1.4607
|
|
IC N CT *C O 1.3365 117.02 178.97 121.63 1.2235
|
|
IC O C CT HT1 1.2235 121.63 116.39 110.28 1.1105
|
|
IC O C CT HT2 1.2235 121.63 -3.06 109.29 1.1121
|
|
IC O C CT HT3 1.2235 121.63 -122.59 110.33 1.1105
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BGLCN0 0.000 ! 2-acetyl-2-deoxy-beta-D-glucosamine
|
|
! (beta N-acetylglucosamine or GlcNAc)
|
|
! with alchemical 0 partial charges on CONH
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 -0.090 ! / \ O3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1
|
|
ATOM N NC2D1 0.0 ! C3---C2
|
|
ATOM HN HCP1 0.0 ! | |
|
|
GROU ! H3 N-HN
|
|
ATOM C CC2O1 0.0 ! /
|
|
ATOM O OC2D1 0.0 ! O=C HT1
|
|
GROU ! \ /
|
|
ATOM CT CC331 -0.270 ! HT2-CT
|
|
ATOM HT1 HCA3 0.090 ! \
|
|
ATOM HT2 HCA3 0.090 ! HT3
|
|
ATOM HT3 HCA3 0.090 !
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC3161 0.140 !
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 N N HN C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C
|
|
BOND C O C CT CT HT1 CT HT2 CT HT3
|
|
IMPR C CT N O
|
|
IMPR N C C2 HN
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3949 109.50 118.29 110.11 1.1152
|
|
IC O1 O5 *C1 C2 1.3949 110.13 120.34 109.32 1.5156
|
|
IC N C3 *C2 H2 1.4607 113.70 -119.19 107.08 1.1227
|
|
IC N C1 *C2 C3 1.4607 112.62 -127.32 109.20 1.5149
|
|
IC O3 C4 *C3 H3 1.4246 110.45 117.60 108.58 1.1171
|
|
IC O3 C2 *C3 C4 1.4246 111.13 123.24 110.86 1.5168
|
|
IC O4 C5 *C4 H4 1.4204 110.47 -117.94 108.07 1.1172
|
|
IC O4 C3 *C4 C5 1.4204 110.88 -123.03 110.79 1.5206
|
|
IC C6 O5 *C5 H5 1.5134 108.06 117.57 109.86 1.1171
|
|
IC C6 C4 *C5 O5 1.5134 113.35 119.99 108.45 1.4386
|
|
IC O6 H62 *C6 H61 1.4280 109.26 -117.58 107.87 1.1141
|
|
IC O6 C5 *C6 H62 1.4280 111.18 -121.26 110.14 1.1132
|
|
IC O5 C1 C2 C3 1.4220 109.32 58.90 109.20 1.5149
|
|
IC C1 C2 C3 C4 1.5156 109.20 -52.68 110.86 1.5168
|
|
IC C2 C3 C4 C5 1.5149 110.86 52.13 110.79 1.5206
|
|
IC C3 C4 C5 O5 1.5168 110.79 -56.10 108.45 1.4386
|
|
IC C4 C5 O5 C1 1.5206 108.45 64.09 111.47 1.4220
|
|
IC C5 O5 C1 C2 1.4386 111.47 -66.18 109.32 1.5156
|
|
IC C4 C5 C6 O6 1.5206 113.35 -179.21 111.18 1.4280
|
|
IC O5 C1 O1 HO1 1.4220 110.13 53.79 107.03 0.9601
|
|
IC C1 C2 N HN 1.5156 112.62 -21.73 117.18 0.9940
|
|
IC C2 C3 O3 HO3 1.5149 111.13 0.20 109.43 0.9762
|
|
IC C3 C4 O4 HO4 1.5168 110.88 45.93 106.90 0.9672
|
|
IC C5 C6 O6 HO6 1.5134 111.18 -58.35 108.74 0.9641
|
|
IC C N C2 C3 1.3365 123.04 -84.98 113.70 1.5149
|
|
IC C C2 *N HN 1.3365 123.04 -171.85 117.18 0.9940
|
|
IC CT C N C2 1.4798 117.02 -173.18 123.04 1.4607
|
|
IC N CT *C O 1.3365 117.02 178.97 121.63 1.2235
|
|
IC O C CT HT1 1.2235 121.63 116.39 110.28 1.1105
|
|
IC O C CT HT2 1.2235 121.63 -3.06 109.29 1.1121
|
|
IC O C CT HT3 1.2235 121.63 -122.59 110.33 1.1105
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI AGALNA 0.000 ! 2-acetyl-2-deoxy-alpha-D-galactosamine
|
|
! (alpha N-acetylgalactosamine or GalNAc)
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.070 ! / \ O3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1
|
|
ATOM N NC2D1 -0.470 ! C3---C2
|
|
ATOM HN HCP1 0.310 ! | |
|
|
GROU ! H3 N-HN
|
|
ATOM C CC2O1 0.510 ! /
|
|
ATOM O OC2D1 -0.510 ! O=C HT1
|
|
GROU ! \ /
|
|
ATOM CT CC331 -0.270 ! HT2-CT
|
|
ATOM HT1 HCA3 0.090 ! \
|
|
ATOM HT2 HCA3 0.090 ! HT3
|
|
ATOM HT3 HCA3 0.090 !
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC3161 0.140 !
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 N N HN C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C
|
|
BOND C O C CT CT HT1 CT HT2 CT HT3
|
|
IMPR C CT N O
|
|
IMPR N C C2 HN
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4006 109.41 -118.16 109.00 1.1146
|
|
IC O1 O5 *C1 C2 1.4006 112.45 -122.23 110.03 1.5235
|
|
IC N C3 *C2 H2 1.4542 111.59 -115.73 107.43 1.1188
|
|
IC N C1 *C2 C3 1.4542 115.05 -126.93 109.87 1.5127
|
|
IC O3 C4 *C3 H3 1.4221 111.39 117.56 108.59 1.1168
|
|
IC O3 C2 *C3 C4 1.4221 110.78 124.12 110.75 1.5146
|
|
IC O4 C5 *C4 H4 1.4265 110.79 117.97 108.77 1.1167
|
|
IC O4 C3 *C4 C5 1.4265 111.93 123.14 109.33 1.5203
|
|
IC C6 O5 *C5 H5 1.5146 108.49 117.15 110.05 1.1177
|
|
IC C6 C4 *C5 O5 1.5146 113.21 121.21 109.51 1.4431
|
|
IC O6 H62 *C6 H61 1.4272 109.21 -117.35 107.74 1.1138
|
|
IC O6 C5 *C6 H62 1.4272 111.21 -121.61 110.72 1.1131
|
|
IC O5 C1 C2 C3 1.4328 110.03 55.96 109.87 1.5127
|
|
IC C1 C2 C3 C4 1.5235 109.87 -54.38 110.75 1.5146
|
|
IC C2 C3 C4 C5 1.5127 110.75 55.35 109.33 1.5203
|
|
IC C3 C4 C5 O5 1.5146 109.33 -57.71 109.51 1.4431
|
|
IC C4 C5 O5 C1 1.5203 109.51 61.91 112.69 1.4328
|
|
IC C5 O5 C1 C2 1.4431 112.69 -60.89 110.03 1.5235
|
|
IC C4 C5 C6 O6 1.5203 113.21 -172.44 111.21 1.4272
|
|
IC O5 C1 O1 HO1 1.4328 112.45 72.07 107.32 0.9601
|
|
IC C1 C2 N HN 1.5235 115.05 -118.24 115.62 0.9937
|
|
IC C2 C3 O3 HO3 1.5127 110.78 86.08 107.29 0.9662
|
|
IC C3 C4 O4 HO4 1.5146 111.93 81.54 108.79 0.9647
|
|
IC C5 C6 O6 HO6 1.5146 111.21 -63.87 109.07 0.9637
|
|
IC C N C2 C3 1.3354 123.56 -169.15 111.59 1.5127
|
|
IC C C2 *N HN 1.3354 123.56 176.96 115.62 0.9937
|
|
IC CT C N C2 1.4804 116.54 179.29 123.56 1.4542
|
|
IC N CT *C O 1.3354 116.54 179.78 121.19 1.2233
|
|
IC O C CT HT1 1.2233 121.19 119.84 110.19 1.1104
|
|
IC O C CT HT2 1.2233 121.19 0.28 109.29 1.1117
|
|
IC O C CT HT3 1.2233 121.19 -119.29 110.17 1.1104
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BGALNA 0.000 ! 2-acetyl-2-deoxy-beta-D-galactosamine
|
|
! (beta N-acetylgalactosamine or GalNAc)
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! O6-HO6
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / HO3 \ /
|
|
GROU ! C4 | C1
|
|
ATOM C2 CC3161 0.070 ! / \ O3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / H1
|
|
ATOM N NC2D1 -0.470 ! C3---C2
|
|
ATOM HN HCP1 0.310 ! | |
|
|
GROU ! H3 N-HN
|
|
ATOM C CC2O1 0.510 ! /
|
|
ATOM O OC2D1 -0.510 ! O=C HT1
|
|
GROU ! \ /
|
|
ATOM CT CC331 -0.270 ! HT2-CT
|
|
ATOM HT1 HCA3 0.090 ! \
|
|
ATOM HT2 HCA3 0.090 ! HT3
|
|
ATOM HT3 HCA3 0.090 !
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC3161 0.140 !
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC321 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 N N HN C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C
|
|
BOND C O C CT CT HT1 CT HT2 CT HT3
|
|
IMPR C CT N O
|
|
IMPR N C C2 HN
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.4006 109.41 118.16 109.00 1.1146
|
|
IC O1 O5 *C1 C2 1.4006 112.45 122.23 110.03 1.5235
|
|
IC N C3 *C2 H2 1.4542 111.59 -115.73 107.43 1.1188
|
|
IC N C1 *C2 C3 1.4542 115.05 -126.93 109.87 1.5127
|
|
IC O3 C4 *C3 H3 1.4221 111.39 117.56 108.59 1.1168
|
|
IC O3 C2 *C3 C4 1.4221 110.78 124.12 110.75 1.5146
|
|
IC O4 C5 *C4 H4 1.4265 110.79 117.97 108.77 1.1167
|
|
IC O4 C3 *C4 C5 1.4265 111.93 123.14 109.33 1.5203
|
|
IC C6 O5 *C5 H5 1.5146 108.49 117.15 110.05 1.1177
|
|
IC C6 C4 *C5 O5 1.5146 113.21 121.21 109.51 1.4431
|
|
IC O6 H62 *C6 H61 1.4272 109.21 -117.35 107.74 1.1138
|
|
IC O6 C5 *C6 H62 1.4272 111.21 -121.61 110.72 1.1131
|
|
IC O5 C1 C2 C3 1.4328 110.03 55.96 109.87 1.5127
|
|
IC C1 C2 C3 C4 1.5235 109.87 -54.38 110.75 1.5146
|
|
IC C2 C3 C4 C5 1.5127 110.75 55.35 109.33 1.5203
|
|
IC C3 C4 C5 O5 1.5146 109.33 -57.71 109.51 1.4431
|
|
IC C4 C5 O5 C1 1.5203 109.51 61.91 112.69 1.4328
|
|
IC C5 O5 C1 C2 1.4431 112.69 -60.89 110.03 1.5235
|
|
IC C4 C5 C6 O6 1.5203 113.21 -172.44 111.21 1.4272
|
|
IC O5 C1 O1 HO1 1.4328 112.45 125.25 107.32 0.9601
|
|
IC C1 C2 N HN 1.5235 115.05 -118.24 115.62 0.9937
|
|
IC C2 C3 O3 HO3 1.5127 110.78 86.08 107.29 0.9662
|
|
IC C3 C4 O4 HO4 1.5146 111.93 81.54 108.79 0.9647
|
|
IC C5 C6 O6 HO6 1.5146 111.21 -63.87 109.07 0.9637
|
|
IC C N C2 C3 1.3354 123.56 -169.15 111.59 1.5127
|
|
IC C C2 *N HN 1.3354 123.56 176.96 115.62 0.9937
|
|
IC CT C N C2 1.4804 116.54 179.29 123.56 1.4542
|
|
IC N CT *C O 1.3354 116.54 179.78 121.19 1.2233
|
|
IC O C CT HT1 1.2233 121.19 119.84 110.19 1.1104
|
|
IC O C CT HT2 1.2233 121.19 0.28 109.29 1.1117
|
|
IC O C CT HT3 1.2233 121.19 -119.29 110.17 1.1104
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI ANE5AC -1.000 ! alpha-Neu5Ac (N-acetyl-alpha-D-neuraminic acid)
|
|
GROU !
|
|
ATOM C1 CC2O2 0.300 !
|
|
ATOM O11 OC2D2 -0.600 !
|
|
ATOM O12 OC2D2 -0.600 !
|
|
ATOM C2 CC3062 0.330 !
|
|
ATOM O2 OC311 -0.650 ! H6
|
|
ATOM HO2 HCP1 0.420 ! HT2 HT1 HN | O12 (-)
|
|
ATOM C6 CC3163 0.110 ! \ | | C6---O6 |
|
|
ATOM H6 HCA1 0.090 ! HT3- CT N /| \ C1=O11
|
|
ATOM O6 OC3C61 -0.400 ! \ / \ / R \ /
|
|
GROU ! C C5 C2
|
|
ATOM C3 CC3261 -0.180 ! // / \ H4 H31/ \
|
|
ATOM H31 HCA2 0.090 ! O H5 \| | / O2-HO2
|
|
ATOM H32 HCA2 0.090 ! C4---C3
|
|
GROU ! | |
|
|
ATOM C4 CC3161 0.140 ! HO4-O4 H32
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 ! |
|
|
ATOM HO4 HCP1 0.420 ! R = H7-C7-O7-HO7 (Fischer projection)
|
|
GROU ! |
|
|
ATOM C5 CC3161 0.070 ! H8-C8-O8-HO8
|
|
ATOM H5 HCA1 0.090 ! |
|
|
ATOM N NC2D1 -0.470 ! H91-C9-O9-HO9
|
|
ATOM HN HCP1 0.310 ! |
|
|
GROU ! H92
|
|
ATOM C CC2O1 0.510 !
|
|
ATOM O OC2D1 -0.510 !
|
|
GROU !
|
|
ATOM CT CC331 -0.270 !
|
|
ATOM HT1 HCA3 0.090 !
|
|
ATOM HT2 HCA3 0.090 !
|
|
ATOM HT3 HCA3 0.090 !
|
|
GROU !
|
|
ATOM C7 CC312 0.14 !
|
|
ATOM H7 HCA1 0.09 !
|
|
ATOM O7 OC311 -0.65 !
|
|
ATOM HO7 HCP1 0.42 !
|
|
GROU !
|
|
ATOM C8 CC312 0.14 !
|
|
ATOM H8 HCA1 0.09 !
|
|
ATOM O8 OC311 -0.65 !
|
|
ATOM HO8 HCP1 0.42 !
|
|
GROU !
|
|
ATOM C9 CC322 0.05 !
|
|
ATOM H91 HCA2 0.09 !
|
|
ATOM H92 HCA2 0.09 !
|
|
ATOM O9 OC311 -0.65 !
|
|
ATOM HO9 HCP1 0.42 !
|
|
!
|
|
BOND C1 O11 C1 O12
|
|
BOND C2 O2 C2 C1 O2 HO2 C2 O6 C2 C3
|
|
BOND C3 H31 C3 H32 C3 C4 C4 H4
|
|
BOND C4 O4 O4 HO4 C4 C5 C5 H5 C5 N
|
|
BOND N HN N C C O
|
|
BOND C CT CT HT1 CT HT2 CT HT3
|
|
BOND C5 C6 C6 H6 C6 C7 C7 O7
|
|
BOND C7 H7 C6 O6 O7 HO7
|
|
BOND C7 C8 C8 H8 C8 O8 O8 HO8
|
|
BOND C8 C9 C9 H91 C9 H92 C9 O9 O9 HO9
|
|
IMPR C CT N O
|
|
IMPR N C C5 HN
|
|
IMPR C1 C2 O12 O11
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C3 C2 C1 O11 1.5332 115.08 127.85 118.90 1.2820
|
|
IC O11 C2 *C1 O12 1.2820 118.90 -169.86 118.69 1.2783
|
|
IC C1 O6 *C2 O2 1.5873 111.40 -119.25 95.89 1.4562
|
|
IC C1 C3 *C2 O6 1.5873 115.08 -128.11 111.50 1.3586
|
|
IC O2 C3 *C2 C1 1.4562 106.83 -128.34 115.08 1.5873
|
|
IC O2 O6 *C2 C3 1.4562 95.89 -110.70 111.50 1.5332
|
|
IC H32 C4 *C3 H31 1.1226 116.01 -129.75 106.47 1.1243
|
|
IC H32 C2 *C3 C4 1.1226 100.88 -123.87 111.72 1.4993
|
|
IC O4 C5 *C4 H4 1.4174 113.48 -116.68 104.84 1.1566
|
|
IC O4 C3 *C4 C5 1.4174 108.73 -124.65 109.75 1.5196
|
|
IC N C6 *C5 H5 1.4631 118.23 117.11 99.10 1.1160
|
|
IC N C4 *C5 C6 1.4631 109.06 135.62 115.11 1.5738
|
|
IC C7 O6 *C6 H6 1.5481 106.77 -114.68 102.14 1.1151
|
|
IC C7 C5 *C6 O6 1.5481 115.83 -118.93 107.06 1.4656
|
|
IC O7 C6 *C7 H7 1.4154 107.73 111.23 109.47 1.0540
|
|
IC O6 C2 C3 C4 1.3586 111.50 -55.13 111.72 1.4993
|
|
IC C2 C3 C4 C5 1.5332 111.72 51.36 109.75 1.5196
|
|
IC C3 C4 C5 C6 1.4993 109.75 -49.56 115.11 1.5738
|
|
IC C4 C5 C6 O6 1.5196 115.11 46.38 107.06 1.4656
|
|
IC C5 C6 O6 C2 1.5738 107.06 -51.86 119.33 1.3586
|
|
IC C6 O6 C2 C3 1.4656 119.33 57.53 111.50 1.5332
|
|
IC C5 C6 C7 O7 1.5738 115.83 -165.72 107.73 1.4154
|
|
IC O6 C2 O2 HO2 1.3586 95.89 117.77 102.20 1.0031
|
|
IC C3 C4 O4 HO4 1.4993 108.73 -23.17 106.80 0.9484
|
|
IC C4 C5 N HN 1.5196 109.06 -64.34 114.94 1.0352
|
|
IC C6 C7 O7 HO7 1.5481 107.73 11.90 109.66 0.9682
|
|
IC C5 C6 C7 C8 1.5738 115.83 71.52 121.29 1.5518
|
|
IC C6 C7 C8 C9 1.5481 121.29 162.62 114.25 1.5144
|
|
IC O8 C9 *C8 C7 1.4615 103.93 122.46 114.25 1.5518
|
|
IC O8 C8 C9 O9 1.4615 103.93 66.22 110.46 1.4595
|
|
IC O8 C9 *C8 H8 1.4615 103.93 -118.33 109.54 1.1365
|
|
IC C9 C8 O8 HO8 1.5144 103.93 -121.82 108.98 0.9926
|
|
IC O9 C8 *C9 H91 1.4595 110.46 120.73 111.11 1.0852
|
|
IC O9 C8 *C9 H92 1.4595 110.46 -116.97 113.31 1.0924
|
|
IC C8 C9 O9 HO9 1.5144 110.46 -46.25 102.96 0.9306
|
|
IC C N C5 C6 1.3423 128.82 -42.25 118.23 1.5738
|
|
IC C C5 *N HN 1.3423 128.82 -156.13 114.94 1.0352
|
|
IC CT C N C5 1.5224 116.69 -175.16 128.82 1.4631
|
|
IC N CT *C O 1.3423 116.69 171.36 120.91 1.2175
|
|
IC O C CT HT1 1.2175 120.91 -94.56 112.22 1.1162
|
|
IC O C CT HT2 1.2175 120.91 153.01 105.52 1.0865
|
|
IC O C CT HT3 1.2175 120.91 26.75 116.77 1.0960
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI BNE5AC -1.000 ! beta-Neu5Ac (N-acetyl-alpha-D-neuraminic acid)
|
|
GROU !
|
|
ATOM C1 CC2O2 0.300 !
|
|
ATOM O11 OC2D2 -0.600 !
|
|
ATOM O12 OC2D2 -0.600 !
|
|
ATOM C2 CC3062 0.330 !
|
|
ATOM O2 OC311 -0.650 ! H6
|
|
ATOM HO2 HCP1 0.420 ! HT2 HT1 HN |
|
|
ATOM C6 CC3163 0.110 ! \ | | C6---O6
|
|
ATOM H6 HCA1 0.090 ! HT3- CT N /| \ O2-HO2
|
|
ATOM O6 OC3C61 -0.400 ! \ / \ / R \ /
|
|
GROU ! C C5 C2
|
|
ATOM C3 CC3261 -0.180 ! // / \ H4 H31/ \
|
|
ATOM H31 HCA2 0.090 ! O H5 \| | / C1=O11
|
|
ATOM H32 HCA2 0.090 ! C4---C3 |
|
|
GROU ! | | O12 (-)
|
|
ATOM C4 CC3161 0.140 ! HO4-O4 H32
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 ! |
|
|
ATOM HO4 HCP1 0.420 ! R = H7-C7-O7-HO7 (Fischer projection)
|
|
GROU ! |
|
|
ATOM C5 CC3161 0.070 ! H8-C8-O8-HO8
|
|
ATOM H5 HCA1 0.090 ! |
|
|
ATOM N NC2D1 -0.470 ! H91-C9-O9-HO9
|
|
ATOM HN HCP1 0.310 ! |
|
|
GROU ! H92
|
|
ATOM C CC2O1 0.510 !
|
|
ATOM O OC2D1 -0.510 !
|
|
GROU !
|
|
ATOM CT CC331 -0.270 !
|
|
ATOM HT1 HCA3 0.090 !
|
|
ATOM HT2 HCA3 0.090 !
|
|
ATOM HT3 HCA3 0.090 !
|
|
GROU !
|
|
ATOM C7 CC312 0.14 !
|
|
ATOM H7 HCA1 0.09 !
|
|
ATOM O7 OC311 -0.65 !
|
|
ATOM HO7 HCP1 0.42 !
|
|
GROU !
|
|
ATOM C8 CC312 0.14 !
|
|
ATOM H8 HCA1 0.09 !
|
|
ATOM O8 OC311 -0.65 !
|
|
ATOM HO8 HCP1 0.42 !
|
|
GROU !
|
|
ATOM C9 CC322 0.05 !
|
|
ATOM H91 HCA2 0.09 !
|
|
ATOM H92 HCA2 0.09 !
|
|
ATOM O9 OC311 -0.65 !
|
|
ATOM HO9 HCP1 0.42 !
|
|
!
|
|
BOND C1 O11 C1 O12
|
|
BOND C2 O2 C2 C1 O2 HO2 C2 O6 C2 C3
|
|
BOND C3 H31 C3 H32 C3 C4 C4 H4
|
|
BOND C4 O4 O4 HO4 C4 C5 C5 H5 C5 N
|
|
BOND N HN N C C O
|
|
BOND C CT CT HT1 CT HT2 CT HT3
|
|
BOND C5 C6 C6 H6 C6 C7 C7 O7
|
|
BOND C7 H7 C6 O6 O7 HO7
|
|
BOND C7 C8 C8 H8 C8 O8 O8 HO8
|
|
BOND C8 C9 C9 H91 C9 H92 C9 O9 O9 HO9
|
|
IMPR C CT N O
|
|
IMPR N C C5 HN
|
|
IMPR C1 C2 O12 O11
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C3 C2 C1 O11 1.5619 111.05 72.33 119.02 1.2616
|
|
IC O11 C2 *C1 O12 1.2616 119.02 -169.14 121.11 1.2984
|
|
IC C1 O6 *C2 O2 1.5186 109.23 124.03 109.17 1.4161
|
|
IC C1 C3 *C2 O6 1.5186 111.05 118.74 106.37 1.4582
|
|
IC O2 C3 *C2 C1 1.4161 107.78 124.29 111.05 1.5186
|
|
IC O2 O6 *C2 C3 1.4161 109.17 116.04 106.37 1.5619
|
|
IC H32 C4 *C3 H31 1.1518 105.79 -113.53 113.61 1.0664
|
|
IC H32 C2 *C3 C4 1.1518 107.90 -115.20 110.46 1.5015
|
|
IC O4 C5 *C4 H4 1.4388 112.26 -110.36 104.46 1.0747
|
|
IC O4 C3 *C4 C5 1.4388 108.53 -127.63 116.23 1.5290
|
|
IC N C6 *C5 H5 1.4945 116.86 114.37 105.31 1.1203
|
|
IC N C4 *C5 C6 1.4945 114.54 134.26 110.25 1.5662
|
|
IC C7 O6 *C6 H6 1.5469 98.17 -114.48 110.29 1.1144
|
|
IC C7 C5 *C6 O6 1.5469 117.84 -112.88 112.18 1.4591
|
|
IC O7 C6 *C7 H7 1.4547 112.17 115.43 107.29 1.0967
|
|
IC O6 C2 C3 C4 1.4582 106.37 -56.29 110.46 1.5015
|
|
IC C2 C3 C4 C5 1.5619 110.46 54.01 116.23 1.5290
|
|
IC C3 C4 C5 C6 1.5015 116.23 -45.40 110.25 1.5662
|
|
IC C4 C5 C6 O6 1.5290 110.25 41.71 112.18 1.4591
|
|
IC C5 C6 O6 C2 1.5662 112.18 -53.68 118.46 1.4582
|
|
IC C6 O6 C2 C3 1.4591 118.46 59.57 106.37 1.5619
|
|
IC C5 C6 C7 O7 1.5662 117.84 -171.22 112.17 1.4547
|
|
IC O6 C2 O2 HO2 1.4582 109.17 -127.77 93.37 0.9583
|
|
IC C3 C4 O4 HO4 1.5015 108.53 -15.40 104.02 0.9570
|
|
IC C4 C5 N HN 1.5290 114.54 -82.41 108.18 1.0666
|
|
IC C6 C7 O7 HO7 1.5469 112.17 40.70 107.40 0.9933
|
|
IC C5 C6 C7 C8 1.5662 117.84 64.38 112.77 1.5048
|
|
IC C6 C7 C8 C9 1.5469 112.77 158.80 112.05 1.5476
|
|
IC O8 C9 *C8 C7 1.4013 101.88 119.12 112.05 1.5048
|
|
IC O8 C8 C9 O9 1.4013 101.88 51.37 111.96 1.4627
|
|
IC O8 C9 *C8 H8 1.4013 101.88 -116.00 110.59 1.1012
|
|
IC C9 C8 O8 HO8 1.5476 101.88 -15.62 104.31 0.9826
|
|
IC O9 C8 *C9 H91 1.4627 111.96 118.36 111.56 1.0985
|
|
IC O9 C8 *C9 H92 1.4627 111.96 -119.14 103.21 1.1787
|
|
IC C8 C9 O9 HO9 1.5476 111.96 169.63 111.06 0.9538
|
|
IC C N C5 C6 1.3624 132.88 -43.95 116.86 1.5662
|
|
IC C C5 *N HN 1.3624 132.88 -169.59 108.18 1.0666
|
|
IC CT C N C5 1.4906 115.06 -173.29 132.88 1.4945
|
|
IC N CT *C O 1.3624 115.06 -172.59 119.81 1.2308
|
|
IC O C CT HT1 1.2308 119.81 -48.65 108.61 1.1307
|
|
IC O C CT HT2 1.2308 119.81 -175.64 103.95 1.0804
|
|
IC O C CT HT3 1.2308 119.81 70.35 108.08 1.1250
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI ABEQ 0.000 ! abequose, 3,6-didexoxy-alpha-D-xylo-hexose
|
|
! adapted from AGAL
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 ! H63
|
|
ATOM H1 HCA1 0.090 ! |
|
|
ATOM O1 OC311 -0.650 ! H61-C6-H62
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! H5-C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1
|
|
ATOM O5 OC3C61 -0.400 ! \ / \ /
|
|
GROU ! C4 C1
|
|
ATOM C2 CC3161 0.140 ! / \H32 H2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1
|
|
ATOM O2 OC311 -0.650 ! C3---C2
|
|
ATOM HO2 HCP1 0.420 ! | |
|
|
GROU ! H31 O2-HO2
|
|
ATOM C3 CC3261 -0.180 !
|
|
ATOM H31 HCA2 0.090 !
|
|
ATOM H32 HCA2 0.090 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC331 -0.270
|
|
ATOM H61 HCA3 0.090
|
|
ATOM H62 HCA3 0.090
|
|
ATOM H63 HCA3 0.090
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H31
|
|
BOND C3 H32 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 H63 C5 O5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3865 108.93 -123.99 104.38 1.1081
|
|
IC O1 O5 *C1 C2 1.3865 108.96 -118.67 108.85 1.5226
|
|
IC O2 C3 *C2 H2 1.4411 111.34 -110.11 102.47 1.1187
|
|
IC O2 C1 *C2 C3 1.4411 115.23 -135.16 118.19 1.4969
|
|
IC H32 C4 *C3 H31 1.4266 109.02 118.09 104.61 1.1300
|
|
IC H32 C2 *C3 C4 1.4266 116.32 123.96 109.32 1.5156
|
|
IC O4 C5 *C4 H4 1.4233 107.75 119.05 111.86 1.0818
|
|
IC O4 C3 *C4 C5 1.4233 111.62 121.16 112.36 1.4931
|
|
IC C6 O5 *C5 H5 1.5325 113.82 109.66 108.87 1.1501
|
|
IC C6 C4 *C5 O5 1.5325 115.44 135.15 114.56 1.4252
|
|
IC H63 H62 *C6 H61 1.4421 111.00 -121.63 104.24 1.1078
|
|
IC H63 C5 *C6 H62 1.4421 112.98 -123.79 108.85 1.1420
|
|
IC O5 C1 C2 C3 1.4134 108.85 48.90 118.19 1.4969
|
|
IC C1 C2 C3 C4 1.5226 118.19 -46.22 109.32 1.5156
|
|
IC C2 C3 C4 C5 1.4969 109.32 44.65 112.36 1.4931
|
|
IC C3 C4 C5 O5 1.5156 112.36 -50.65 114.56 1.4252
|
|
IC C4 C5 O5 C1 1.4931 114.56 55.65 115.64 1.4134
|
|
IC C5 O5 C1 C2 1.4252 115.64 -51.39 108.85 1.5226
|
|
IC C4 C5 C6 H63 1.4931 115.44 65.25 112.98 1.4421
|
|
IC O5 C1 O1 HO1 1.4134 108.96 63.08 109.87 0.9758
|
|
IC C1 C2 O2 HO2 1.5226 115.23 -42.41 115.36 0.9113
|
|
IC C3 C4 O4 HO4 1.5156 111.62 -23.31 104.57 0.9949
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI ARHMOA 0.000 ! 2-O-Acetyl-alpha-L-rhamnose (alpha-6-Deoxy-L-mannose)
|
|
! Can be created from rhamnose and pres or2ac
|
|
GROU !
|
|
ATOM C1 CC3162 0.340 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! H5
|
|
ATOM HO1 HCP1 0.420 ! |
|
|
ATOM C5 CC3163 0.110 ! C5---O5
|
|
ATOM H5 HCA1 0.090 ! HO4-O4 /| \ O1-HO1
|
|
ATOM O5 OC3C61 -0.400 ! \ / C6 \ /
|
|
GROU ! C4 C1
|
|
ATOM C2 CC3161 0.170 ! / \ H3 H2 / \
|
|
ATOM H2 HCA1 0.090 ! H4 \| | / H1
|
|
ATOM O2 OC301 -0.490 ! C3---C2
|
|
ATOM CA2 CC2O5 0.900 ! | |
|
|
ATOM OA2 OC2D1 -0.630 ! H31 O2
|
|
ATOM CB2 CC331 -0.310 ! |
|
|
ATOM HB1 HCA3 0.090 ! CA2=OA2
|
|
ATOM HB2 HCA3 0.090 ! |
|
|
ATOM HB3 HCA3 0.090 ! HB2-CB2-HB1
|
|
GROU ! |
|
|
ATOM C3 CC3161 0.140 ! HB3
|
|
ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC331 -0.270
|
|
ATOM H61 HCA3 0.090
|
|
ATOM H62 HCA3 0.090
|
|
ATOM H63 HCA3 0.090
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2
|
|
BOND C2 H2 C2 O2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 H63 C5 O5
|
|
BOND O2 CA2 CA2 OA2 CA2 CB2 CB2 HB1 CB2 HB2
|
|
BOND CB2 HB3
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C2 *C1 H1 1.3944 113.12 113.32 113.54 1.0931
|
|
IC O1 O5 *C1 C2 1.3944 105.17 121.89 109.59 1.4844
|
|
IC O2 C3 *C2 H2 1.4612 106.71 -126.02 112.57 1.1816
|
|
IC O2 C1 *C2 C3 1.4612 109.67 -117.56 110.83 1.4609
|
|
IC O3 C4 *C3 H3 1.4249 115.14 -115.25 103.02 1.1148
|
|
IC O3 C2 *C3 C4 1.4249 110.80 -128.44 109.99 1.5307
|
|
IC O4 C5 *C4 H4 1.4184 113.92 119.20 107.62 1.0892
|
|
IC O4 C3 *C4 C5 1.4184 109.75 125.32 108.89 1.5190
|
|
IC C6 O5 *C5 H5 1.4678 111.82 -109.89 114.96 1.1578
|
|
IC C6 C4 *C5 O5 1.4678 113.08 -124.54 108.34 1.3672
|
|
IC H63 H62 *C6 H61 1.1174 112.38 -117.89 109.34 1.1241
|
|
IC H63 C5 *C6 H62 1.1174 108.33 -126.36 114.61 1.1464
|
|
IC O5 C1 C2 C3 1.4059 109.59 -55.45 110.83 1.4609
|
|
IC C1 C2 C3 C4 1.4844 110.83 54.11 109.99 1.5307
|
|
IC C2 C3 C4 C5 1.4609 109.99 -54.46 108.89 1.5190
|
|
IC C3 C4 C5 O5 1.5307 108.89 56.69 108.34 1.3672
|
|
IC C4 C5 O5 C1 1.5190 108.34 -62.43 115.13 1.4059
|
|
IC C5 O5 C1 C2 1.3672 115.13 61.67 109.59 1.4844
|
|
IC C4 C5 C6 H63 1.5190 113.08 52.76 108.33 1.1174
|
|
IC O5 C1 O1 HO1 1.4059 105.17 -30.22 102.74 0.9773
|
|
IC C1 C2 O2 CA2 1.4844 109.67 157.83 107.43 1.4300
|
|
IC C2 C3 O3 HO3 1.4609 110.80 116.12 106.91 0.9395
|
|
IC C3 C4 O4 HO4 1.5307 109.75 -60.70 104.02 0.9983
|
|
IC C3 C2 O2 CA2 1.4987 113.76 52.52 122.34 1.4300
|
|
IC C2 O2 CA2 OA2 1.4235 122.34 -8.29 128.77 1.2584
|
|
IC C2 O2 CA2 CB2 1.4235 122.34 179.59 107.44 1.5400
|
|
IC O2 CA2 CB2 HB1 1.4300 107.44 75.77 109.47 1.0700
|
|
IC O2 CA2 CB2 HB2 1.4300 107.44 -164.22 109.47 1.0700
|
|
IC O2 CA2 CB2 HB3 1.4300 107.44 -44.22 109.47 1.0700
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
!RESI TIP3 0.000 ! tip3p water model, generate using noangle nodihedral
|
|
!GROUP
|
|
!ATOM OH2 OCTIP3 -0.834
|
|
!ATOM H1 HCTIP3 0.417
|
|
!ATOM H2 HCTIP3 0.417
|
|
!BOND OH2 H1 OH2 H2 H1 H2 ! the last bond is needed for shake
|
|
!ANGLE H1 OH2 H2 ! required
|
|
!PATCHING FIRS NONE LAST NONE
|
|
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
!! linear sugars, sugar alcohols, and inositol
|
|
!! erh and og
|
|
!! see Fig 1.24 "Monosaccharide Wheel" Conformation of Carbohydrates,
|
|
!! Rao, Qasba, Balaji, and Chandrasekaran, p. 20.
|
|
!! Fischer projections for all linear compounds
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
RESI MGLYOL 0.000 ! Meso-GLYcerOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! H31-C3-H32
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! O3-HO3
|
|
ATOM HO2 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C3 CC322 0.050 !
|
|
ATOM H31 HCA2 0.090 !
|
|
ATOM H32 HCA2 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H31
|
|
BOND C3 O3 O3 HO3 C3 H32
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 O3 1.5614 104.35 -179.21 109.84 1.3948
|
|
IC O1 C2 *C1 H11 1.4314 107.79 134.95 116.24 1.0888
|
|
IC O1 C2 *C1 H12 1.4314 107.79 -110.15 104.20 1.0930
|
|
IC C2 C1 O1 HO1 1.5614 107.79 -44.46 96.37 1.0016
|
|
IC O1 C1 C2 C3 1.4314 107.79 -179.55 104.35 1.5671
|
|
IC C3 C1 *C2 O2 1.5671 104.35 -114.63 106.58 1.4526
|
|
IC O2 C1 *C2 H2 1.4526 106.58 -127.27 107.70 1.0874
|
|
IC C1 C2 O2 HO2 1.5614 106.58 -179.25 99.24 0.9726
|
|
IC O3 C2 *C3 H31 1.3948 109.84 -124.08 111.99 1.1041
|
|
IC H31 C2 *C3 H32 1.1041 111.99 -118.34 109.12 1.1120
|
|
IC C2 C3 O3 HO3 1.5671 109.84 168.92 113.91 1.0009
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI MERYOL 0.000 ! Meso-ERYthritOL (mertitol)
|
|
GROUP !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2
|
|
GROUP ! |
|
|
ATOM C2 CC312 0.140 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H41-C4-H42
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROUP ! O4-HO4
|
|
ATOM C3 CC312 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROUP !
|
|
ATOM C4 CC322 0.050 !
|
|
ATOM H41 HCA2 0.090 !
|
|
ATOM H42 HCA2 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4
|
|
BOND O4 HO4 C4 H42
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.6259 108.86 -172.77 113.90 1.5743
|
|
IC O1 C2 *C1 H11 1.4014 112.12 115.55 103.98 1.1662
|
|
IC O1 C2 *C1 H12 1.4014 112.12 -120.90 108.56 1.1365
|
|
IC C2 C1 O1 HO1 1.6259 112.12 -83.41 109.87 0.9573
|
|
IC O1 C1 C2 C3 1.4014 112.12 -40.11 108.86 1.5519
|
|
IC C3 C1 *C2 O2 1.5519 108.86 120.00 117.26 1.4093
|
|
IC O2 C1 *C2 H2 1.4093 117.26 125.89 103.86 1.0853
|
|
IC C1 C2 O2 HO2 1.6259 117.26 161.24 110.44 0.9565
|
|
IC C4 C2 *C3 O3 1.5743 113.90 122.82 112.99 1.4151
|
|
IC O3 C2 *C3 H3 1.4151 112.99 119.44 108.28 1.0882
|
|
IC C2 C3 O3 HO3 1.5519 112.99 59.23 107.97 0.9870
|
|
IC C2 C3 C4 O4 1.5519 113.90 64.75 112.09 1.4267
|
|
IC O4 C3 *C4 H41 1.4267 112.09 -125.03 113.11 1.1073
|
|
IC H41 C3 *C4 H42 1.1073 113.11 -120.20 111.82 1.1551
|
|
IC C3 C4 O4 HO4 1.5743 112.09 41.58 105.29 0.9507
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DTHROL 0.000 ! D-THReitOL
|
|
GROUP !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2
|
|
GROUP ! |
|
|
ATOM C2 CC312 0.140 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H41-C4-H42
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROUP ! O4-HO4
|
|
ATOM C3 CC312 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROUP !
|
|
ATOM C4 CC322 0.050 !
|
|
ATOM H41 HCA2 0.090 !
|
|
ATOM H42 HCA2 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4
|
|
BOND O4 HO4 C4 H42
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.6133 109.49 -179.64 112.66 1.6033
|
|
IC O1 C2 *C1 H11 1.4339 111.79 116.55 111.17 1.1673
|
|
IC O1 C2 *C1 H12 1.4339 111.79 -133.85 118.71 1.1020
|
|
IC C2 C1 O1 HO1 1.6133 111.79 74.41 100.55 0.9809
|
|
IC O1 C1 C2 C3 1.4339 111.79 -36.33 109.49 1.5493
|
|
IC C3 C1 *C2 O2 1.5493 109.49 -123.45 111.59 1.4118
|
|
IC O2 C1 *C2 H2 1.4118 111.59 -107.72 103.84 1.1268
|
|
IC C1 C2 O2 HO2 1.6133 111.59 -49.02 104.62 0.9492
|
|
IC C4 C2 *C3 O3 1.6033 112.66 116.79 110.78 1.4657
|
|
IC O3 C2 *C3 H3 1.4657 110.78 123.28 108.04 1.1153
|
|
IC C2 C3 O3 HO3 1.5493 110.78 -45.76 93.49 0.9392
|
|
IC C2 C3 C4 O4 1.5493 112.66 -71.77 113.16 1.3868
|
|
IC O4 C3 *C4 H41 1.3868 113.16 -124.93 107.98 1.1179
|
|
IC H41 C3 *C4 H42 1.1179 107.98 -112.45 102.71 1.1552
|
|
IC C3 C4 O4 HO4 1.6033 113.16 61.41 112.22 0.9955
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI LTHROL 0.000 ! L-THReitOL
|
|
GROUP !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2
|
|
GROUP ! |
|
|
ATOM C2 CC312 0.140 ! HO3-O3-C3-H3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H41-C4-H42
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROUP ! O4-HO4
|
|
ATOM C3 CC312 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROUP !
|
|
ATOM C4 CC322 0.050 !
|
|
ATOM H41 HCA2 0.090 !
|
|
ATOM H42 HCA2 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4
|
|
BOND O4 HO4 C4 H42
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.6051 108.42 -178.14 117.74 1.4808
|
|
IC O1 C2 *C1 H11 1.3860 112.31 116.93 101.78 1.0899
|
|
IC O1 C2 *C1 H12 1.3860 112.31 -117.34 102.31 1.1502
|
|
IC C2 C1 O1 HO1 1.6051 112.31 -79.47 99.92 0.9436
|
|
IC O1 C1 C2 C3 1.3860 112.31 59.93 108.42 1.6250
|
|
IC C3 C1 *C2 O2 1.6250 108.42 126.18 114.04 1.4167
|
|
IC O2 C1 *C2 H2 1.4167 114.04 127.02 110.02 1.1273
|
|
IC C1 C2 O2 HO2 1.6051 114.04 58.65 114.59 0.9324
|
|
IC C4 C2 *C3 O3 1.4808 117.74 -120.55 109.09 1.4175
|
|
IC O3 C2 *C3 H3 1.4175 109.09 -120.37 108.92 1.1156
|
|
IC C2 C3 O3 HO3 1.6250 109.09 59.06 103.30 0.9300
|
|
IC C2 C3 C4 O4 1.6250 117.74 62.09 112.92 1.4559
|
|
IC O4 C3 *C4 H42 1.4559 112.92 114.71 113.36 1.1171
|
|
IC H42 C3 *C4 H41 1.1171 113.36 120.10 117.05 1.0813
|
|
IC C3 C4 O4 HO4 1.4808 112.92 -64.44 109.22 0.9634
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI MRIBOL 0.000 ! Meso-RIBitOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! HO3-O3-C3-H3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H51-C5-H52
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! O5-HO5
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC322 0.050 !
|
|
ATOM H51 HCA2 0.090 !
|
|
ATOM H52 HCA2 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H51
|
|
BOND C5 O5 O5 HO5 C5 H52
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5589 110.56 -163.15 113.22 1.6303
|
|
IC O1 C2 *C1 H11 1.4222 116.80 124.61 105.66 1.1281
|
|
IC O1 C2 *C1 H12 1.4222 116.80 -117.60 105.48 1.1051
|
|
IC C2 C1 O1 HO1 1.5589 116.80 -164.04 112.13 0.9841
|
|
IC O1 C1 C2 C3 1.4222 116.80 66.64 110.56 1.5250
|
|
IC C3 C1 *C2 O2 1.5250 110.56 -113.04 103.83 1.4235
|
|
IC O2 C1 *C2 H2 1.4235 103.83 -118.87 113.85 1.0963
|
|
IC C1 C2 O2 HO2 1.5589 103.83 20.73 96.42 0.9656
|
|
IC C4 C2 *C3 O3 1.6303 113.22 -126.84 108.09 1.4090
|
|
IC O3 C2 *C3 H3 1.4090 108.09 -113.93 107.34 1.1051
|
|
IC C2 C3 O3 HO3 1.5250 108.09 174.85 107.58 0.9853
|
|
IC C2 C3 C4 C5 1.5250 113.22 -55.42 109.40 1.5351
|
|
IC C5 C3 *C4 O4 1.5351 109.40 -125.27 107.97 1.4431
|
|
IC O4 C3 *C4 H4 1.4431 107.97 -115.10 109.87 1.1304
|
|
IC C3 C4 O4 HO4 1.6303 107.97 164.00 99.47 0.9714
|
|
IC C3 C4 C5 O5 1.6303 109.40 177.89 110.44 1.4060
|
|
IC O5 C4 *C5 H51 1.4060 110.44 -120.82 110.24 1.1278
|
|
IC H51 C4 *C5 H52 1.1278 110.24 -118.19 116.45 1.1298
|
|
IC C4 C5 O5 HO5 1.5351 110.44 -149.39 107.20 0.9880
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DARAOL 0.000 ! D-ARAbitOL (same as lyxitol)
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H51-C5-H52
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! O5-HO5
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC322 0.050 !
|
|
ATOM H51 HCA2 0.090 !
|
|
ATOM H52 HCA2 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H51
|
|
BOND C5 O5 O5 HO5 C5 H52
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.6056 112.65 173.24 109.58 1.5414
|
|
IC O1 C2 *C1 H11 1.3851 114.18 118.96 103.71 1.1026
|
|
IC O1 C2 *C1 H12 1.3851 114.18 -120.67 108.43 1.0860
|
|
IC C2 C1 O1 HO1 1.6056 114.18 -73.78 112.70 1.0086
|
|
IC O1 C1 C2 C3 1.3851 114.18 -47.65 112.65 1.5013
|
|
IC C3 C1 *C2 O2 1.5013 112.65 -123.92 110.69 1.4462
|
|
IC O2 C1 *C2 H2 1.4462 110.69 -125.35 104.98 1.1102
|
|
IC C1 C2 O2 HO2 1.6056 110.69 69.62 100.22 0.9866
|
|
IC C4 C2 *C3 O3 1.5414 109.58 126.30 111.67 1.4412
|
|
IC O3 C2 *C3 H3 1.4412 111.67 115.35 108.34 1.1263
|
|
IC C2 C3 O3 HO3 1.5013 111.67 76.22 94.88 0.9539
|
|
IC C2 C3 C4 C5 1.5013 109.58 170.70 112.68 1.5413
|
|
IC C5 C3 *C4 O4 1.5413 112.68 123.00 105.68 1.4531
|
|
IC O4 C3 *C4 H4 1.4531 105.68 114.88 109.48 1.1137
|
|
IC C3 C4 O4 HO4 1.5414 105.68 -118.03 102.41 0.9501
|
|
IC C3 C4 C5 O5 1.5414 112.68 65.14 110.15 1.4606
|
|
IC O5 C4 *C5 H51 1.4606 110.15 -131.01 117.80 1.0534
|
|
IC H51 C4 *C5 H52 1.0534 117.80 -114.28 114.07 1.1820
|
|
IC C4 C5 O5 HO5 1.5413 110.15 -62.35 106.12 0.9490
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI LARAOL 0.000 ! L-ARAbitOL (same as lyxitol)
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! HO3-O3-C3-H3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H51-C5-H52
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! O5-HO5
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC322 0.050 !
|
|
ATOM H51 HCA2 0.090 !
|
|
ATOM H52 HCA2 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H51
|
|
BOND C5 O5 O5 HO5 C5 H52
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5163 110.17 -159.68 111.55 1.5270
|
|
IC O1 C2 *C1 H11 1.4216 114.98 124.75 113.88 1.1363
|
|
IC O1 C2 *C1 H12 1.4216 114.98 -117.51 109.99 1.1097
|
|
IC C2 C1 O1 HO1 1.5163 114.98 78.09 105.93 0.9211
|
|
IC O1 C1 C2 C3 1.4216 114.98 56.30 110.17 1.5404
|
|
IC C3 C1 *C2 O2 1.5404 110.17 128.22 116.71 1.4565
|
|
IC O2 C1 *C2 H2 1.4565 116.71 116.82 102.32 1.1457
|
|
IC C1 C2 O2 HO2 1.5163 116.71 -80.57 96.32 0.9470
|
|
IC C4 C2 *C3 O3 1.5270 111.55 -126.83 106.30 1.4622
|
|
IC O3 C2 *C3 H3 1.4622 106.30 -117.91 108.12 1.1110
|
|
IC C2 C3 O3 HO3 1.5404 106.30 -77.10 112.46 0.9927
|
|
IC C2 C3 C4 C5 1.5404 111.55 -174.48 110.50 1.5672
|
|
IC C5 C3 *C4 O4 1.5672 110.50 -127.64 113.29 1.4485
|
|
IC O4 C3 *C4 H4 1.4485 113.29 -114.25 108.64 1.0962
|
|
IC C3 C4 O4 HO4 1.5270 113.29 110.84 102.74 0.9758
|
|
IC C3 C4 C5 O5 1.5270 110.50 -77.67 107.30 1.4592
|
|
IC O5 C4 *C5 H52 1.4592 107.30 129.47 106.02 1.1807
|
|
IC H52 C4 *C5 H51 1.1807 106.02 119.78 106.58 1.0953
|
|
IC C4 C5 O5 HO5 1.5672 107.30 78.68 108.32 0.9484
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI MXYLOL 0.000 ! Meso-XYLitOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H51-C5-H52
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! O5-HO5
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC322 0.050 !
|
|
ATOM H51 HCA2 0.090 !
|
|
ATOM H52 HCA2 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H51
|
|
BOND C5 O5 O5 HO5 C5 H52
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5323 110.65 166.89 113.05 1.5788
|
|
IC O1 C2 *C1 H11 1.4361 108.54 115.14 108.79 1.0730
|
|
IC O1 C2 *C1 H12 1.4361 108.54 -124.47 109.06 1.1440
|
|
IC C2 C1 O1 HO1 1.5323 108.54 -164.41 109.20 0.9440
|
|
IC O1 C1 C2 C3 1.4361 108.54 -169.12 110.65 1.5607
|
|
IC C3 C1 *C2 O2 1.5607 110.65 -123.52 110.46 1.4429
|
|
IC O2 C1 *C2 H2 1.4429 110.46 -115.49 104.71 1.1635
|
|
IC C1 C2 O2 HO2 1.5323 110.46 -48.09 111.45 0.9664
|
|
IC C4 C2 *C3 O3 1.5788 113.05 130.70 109.20 1.4492
|
|
IC O3 C2 *C3 H3 1.4492 109.20 111.37 108.76 1.1324
|
|
IC C2 C3 O3 HO3 1.5607 109.20 -48.82 103.09 1.0049
|
|
IC C2 C3 C4 C5 1.5607 113.05 -77.67 110.05 1.5698
|
|
IC C5 C3 *C4 O4 1.5698 110.05 -119.84 110.05 1.4236
|
|
IC O4 C3 *C4 H4 1.4236 110.05 -118.04 111.71 1.1318
|
|
IC C3 C4 O4 HO4 1.5788 110.05 -33.69 112.14 0.9528
|
|
IC C3 C4 C5 O5 1.5788 110.05 -177.74 113.29 1.4361
|
|
IC O5 C4 *C5 H51 1.4361 113.29 -114.53 106.11 1.1050
|
|
IC H51 C4 *C5 H52 1.1050 106.11 -122.72 106.53 1.1383
|
|
IC C4 C5 O5 HO5 1.5698 113.29 32.43 104.43 1.0021
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI MALLOL 0.000 ! Meso-ALLitOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H5-C5-O5-HO5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C6 CC322 0.050 !
|
|
ATOM H61 HCA2 0.090 !
|
|
ATOM H62 HCA2 0.090 !
|
|
ATOM O6 OC311 -0.650 !
|
|
ATOM HO6 HCP1 0.420 !
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DALTOL 0.000 ! D-ALTritOL (same as talitol)
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H5-C5-O5-HO5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI LALTOL 0.000 ! L-ALTritOL (same as talitol)
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! HO3-O3-C3-H3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! HO5-O5-C5-H5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DGLUOL 0.000 ! D-GLUcitOL (sorbitol)
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! HO3-O3-C3-H3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H5-C5-O5-HO5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI LGLUOL 0.000 ! L-GLUcitOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! HO5-O5-C5-H5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DMANOL 0.000 ! D-MANnitOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! HO3-O3-C3-H3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H5-C5-O5-HO5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI LMANOL 0.000 ! L-MANnitOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! HO5-O5-C5-H5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DGULOL 0.000 ! D-GULitOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H5-C5-O5-HO5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI LGULOL 0.000 ! L-GULitOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! HO3-O3-C3-H3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! HO5-O5-C5-H5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI DIDIOL 0.000 ! D-IDItOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H5-C5-O5-HO5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI LIDIOL 0.000 ! L-IDItOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! HO3-O3-C3-H3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! HO5-O5-C5-H5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI MGALOL 0.000 ! Meso-GALacticOL
|
|
GROU !
|
|
ATOM C1 CC322 0.050 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2
|
|
GROU ! |
|
|
ATOM C2 CC312 0.140 ! HO3-O3-C3-H3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H5-C5-O5-HO5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU
|
|
ATOM C6 CC322 0.050
|
|
ATOM H61 HCA2 0.090
|
|
ATOM H62 HCA2 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300
|
|
IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D
|
|
IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D
|
|
IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D
|
|
IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D
|
|
IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI ALLOSE 0.000 ! D-Allose, open, free aldehdye
|
|
GROU !
|
|
! H1 O1
|
|
! \ //
|
|
ATOM C1 CC2O4 0.200 ! C1 !transferred from acetaldehyde, erh 1/09
|
|
ATOM O1 OC2D4 -0.400 ! |
|
|
ATOM H1 HCR1 0.060 ! H2-C2-O2-HO2
|
|
! |
|
|
ATOM C2 CC312 0.280 ! H3-C3-O3-HO3
|
|
ATOM H2 HCA1 0.090 ! |
|
|
ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4
|
|
ATOM HO2 HCP1 0.420 ! |
|
|
GROU ! H5-C5-O5-HO5
|
|
ATOM C3 CC312 0.140 ! |
|
|
ATOM H3 HCA1 0.090 ! H61-C6-H62
|
|
ATOM O3 OC311 -0.650 ! |
|
|
ATOM HO3 HCP1 0.420 ! O6-HO6
|
|
GROU !
|
|
ATOM C4 CC312 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C6 CC322 0.050 !
|
|
ATOM H61 HCA2 0.090 !
|
|
ATOM H62 HCA2 0.090 !
|
|
ATOM O6 OC311 -0.650 !
|
|
ATOM HO6 HCP1 0.420 !
|
|
!
|
|
BOND C1 O1 C1 H1 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
!IMPR C2 C1 O1 H1 old definition
|
|
IMPR C1 C2 O1 H1
|
|
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.6170 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5000 113.80 180.00 124.00 1.2050
|
|
IC O1 C2 *C1 H1 1.4350 108.07 180.00 105.35 1.0997
|
|
IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses)
|
|
IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1814 !-120 for D
|
|
IC C1 C2 O2 HO2 1.6170 109.42 -60.00 99.72 0.9669
|
|
IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D (in aldoses/ketoses)
|
|
IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D (in aldoses/ketoses)
|
|
IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D (in aldoses/ketoses)
|
|
IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.0511 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9350
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI PSICOS 0.000 ! D-Psicose, open, free ketose
|
|
GROU !
|
|
ATOM C1 CC322 0.090 ! O1-HO1
|
|
ATOM H11 HCA2 0.090 ! |
|
|
ATOM H12 HCA2 0.090 ! H11-C1-H12
|
|
ATOM O1 OC311 -0.650 ! |
|
|
ATOM HO1 HCP1 0.420 ! C2=O2 !Charges similar to acetone, erh 1/09
|
|
ATOM C2 CC2O3 0.400 ! |
|
|
ATOM O2 OC2D3 -0.480 ! H3-C3-O3-HO3
|
|
! |
|
|
ATOM C3 CC312 0.180 ! H4-C4-O4-HO4
|
|
ATOM H3 HCA1 0.090 ! |
|
|
ATOM O3 OC311 -0.650 ! H5-C5-O5-HO5
|
|
ATOM HO3 HCP1 0.420 ! |
|
|
GROU ! H61-C6-H62
|
|
ATOM C4 CC312 0.140 ! |
|
|
ATOM H4 HCA1 0.090 ! O6-HO6
|
|
ATOM O4 OC311 -0.650 !
|
|
ATOM HO4 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C5 CC312 0.140 !
|
|
ATOM H5 HCA1 0.090 !
|
|
ATOM O5 OC311 -0.650 !
|
|
ATOM HO5 HCP1 0.420 !
|
|
GROU !
|
|
ATOM C6 CC322 0.050 !
|
|
ATOM H61 HCA2 0.090 !
|
|
ATOM H62 HCA2 0.090 !
|
|
ATOM O6 OC311 -0.650 !
|
|
ATOM HO6 HCP1 0.420 !
|
|
!
|
|
BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2
|
|
BOND C2 O2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61
|
|
BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
IMPR C2 C1 C3 O2
|
|
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.6170 111.59 180.00 110.42 1.5369
|
|
IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320
|
|
IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316
|
|
IC C3 C2 C1 O1 1.5000 116.00 180.00 108.89 1.4200
|
|
IC C2 C1 O1 HO1 1.6170 108.07 180.00 109.97 0.9462
|
|
IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997
|
|
IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112
|
|
IC O1 C2 *C1 H1 1.4350 108.07 180.00 105.35 1.0997
|
|
IC C3 C1 *C2 O2 1.5300 111.59 180.00 109.42 1.4226
|
|
IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D (in aldoses/ketoses)
|
|
IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D
|
|
IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915
|
|
IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D (in aldoses/ketoses)
|
|
IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D
|
|
IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940
|
|
IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D (in aldoses/ketoses)
|
|
IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D
|
|
IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258
|
|
IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909
|
|
IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511
|
|
IC O6 C5 *C6 H62 1.0511 106.59 -120.00 106.23 1.0677
|
|
IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9350
|
|
|
|
RESI INI1 0.000 ! cyclic myi-inositol
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3161 0.140 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6
|
|
ATOM HO1 HCP1 0.420 ! | /
|
|
GROU ! H5-C5----C6
|
|
ATOM C2 CC3161 0.140 ! / /\
|
|
ATOM H2 HCA1 0.090 ! H4 / H6 \ H1
|
|
ATOM O2 OC311 -0.650 ! \/ HO3 \ /
|
|
ATOM HO2 HCP1 0.420 ! C4 | C1
|
|
GROU ! / \ O3 H2 / \
|
|
ATOM C3 CC3161 0.140 ! HO4-O4 \| | / O1-HO1
|
|
ATOM H3 HCA1 0.090 ! C3---C2
|
|
ATOM O3 OC311 -0.650 ! | |
|
|
ATOM HO3 HCP1 0.420 ! H3 O2-HO2
|
|
GROU !
|
|
ATOM C4 CC3161 0.140 !
|
|
ATOM H4 HCA1 0.090 !
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C5 CC3161 0.140
|
|
ATOM H5 HCA1 0.090
|
|
ATOM O5 OC311 -0.650
|
|
ATOM HO5 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC3161 0.140
|
|
ATOM H6 HCA1 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6
|
|
BOND C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5530 107.31 -59.93 109.11 1.5612
|
|
IC C2 C3 C4 C5 1.4341 109.11 59.27 114.44 1.4654
|
|
IC C3 C2 C1 O1 1.4341 107.31 -175.79 117.69 1.4086
|
|
IC C3 C4 C5 C6 1.5612 114.44 -55.48 109.80 1.5350
|
|
IC C4 C5 C6 C1 1.4654 109.80 55.05 107.18 1.5598
|
|
IC C2 C3 C4 O4 1.4341 109.11 -177.27 106.06 1.4595
|
|
IC C3 C4 C5 O5 1.5612 114.44 171.27 114.28 1.4386
|
|
IC C2 C3 C4 H4 1.4341 109.11 -64.25 106.39 1.1684
|
|
IC O1 C1 C2 O2 1.4086 117.69 51.01 111.79 1.4490
|
|
IC O1 C1 C2 H2 1.4086 117.69 -61.28 98.22 1.1105
|
|
IC C3 C4 C5 H5 1.5612 114.44 52.34 110.34 1.0922
|
|
IC O1 C2 *C1 H1 1.4086 117.69 121.05 110.98 1.1834
|
|
IC O2 C1 *C2 C3 1.4490 111.79 133.20 107.31 1.4341
|
|
IC O3 C4 *C3 H3 1.4537 110.99 114.31 113.73 1.1394
|
|
IC O3 C2 *C3 C4 1.4537 105.59 119.36 109.11 1.5612
|
|
IC O4 C3 *C4 C5 1.4595 106.06 -123.46 114.44 1.4654
|
|
IC C6 C4 *C5 O5 1.5350 109.80 -133.25 114.28 1.4386
|
|
IC C4 C5 O5 HO5 1.4654 114.28 -73.20 108.55 0.9726
|
|
IC C4 C5 C6 O6 1.4654 109.80 -179.24 110.87 1.4043
|
|
IC C2 C1 O1 HO1 1.5530 117.69 -165.05 114.27 0.9451
|
|
IC C1 C2 O2 HO2 1.5530 111.79 -31.80 115.65 0.9404
|
|
IC C2 C3 O3 HO3 1.4341 105.59 37.19 107.10 0.9920
|
|
IC C3 C4 O4 HO4 1.5612 106.06 35.00 105.15 0.9686
|
|
IC C5 C6 O6 HO6 1.5350 110.87 51.35 112.65 0.9879
|
|
IC C4 C5 C6 H6 1.4654 109.80 -58.40 111.34 1.0796
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
RESI INI2 0.000 ! cyclic epi-inositol
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3161 0.140 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6
|
|
ATOM HO1 HCP1 0.420 ! | /
|
|
GROU ! H5-C5----C6
|
|
ATOM C5 CC3161 0.140 ! / /\
|
|
ATOM H5 HCA1 0.090 ! H4 / H6 \ H1
|
|
ATOM O5 OC311 -0.650 ! \/ HO3 \ /
|
|
ATOM HO5 HCP1 0.420 ! C4 | C1
|
|
GROU ! / \ O3 H2 / \
|
|
ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1
|
|
ATOM H2 HCA1 0.090 ! C3---C2
|
|
ATOM O2 OC311 -0.650 ! | |
|
|
ATOM HO2 HCP1 0.420 ! H3 O2-HO2
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC3161 0.140
|
|
ATOM H6 HCA1 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6
|
|
BOND C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5857 105.54 -52.21 116.84 1.4863
|
|
IC C2 C3 C4 C5 1.5491 116.84 53.10 109.72 1.4862
|
|
IC C3 C2 C1 O1 1.5491 105.54 178.07 111.80 1.4160
|
|
IC C3 C4 C5 C6 1.4863 109.72 -55.09 112.05 1.5150
|
|
IC C4 C5 C6 C1 1.4862 112.05 61.73 109.25 1.4866
|
|
IC C2 C3 C4 O4 1.5491 116.84 173.26 112.79 1.4481
|
|
IC C3 C4 C5 O5 1.4863 109.72 -177.93 114.90 1.4564
|
|
IC C2 C3 C4 H4 1.5491 116.84 -66.87 112.11 1.0857
|
|
IC O1 C1 C2 O2 1.4160 111.80 61.23 107.20 1.3789
|
|
IC O1 C1 C2 H2 1.4160 111.80 -61.61 111.15 1.0970
|
|
IC C3 C4 C5 H5 1.4863 109.72 61.83 105.37 1.1096
|
|
IC O1 C2 *C1 H1 1.4160 111.80 111.42 103.32 1.1097
|
|
IC O2 C1 *C2 C3 1.3789 107.20 116.84 105.54 1.5491
|
|
IC O3 C4 *C3 H3 1.4319 107.22 119.50 102.96 1.1864
|
|
IC O3 C2 *C3 C4 1.4319 107.38 120.40 116.84 1.4863
|
|
IC O4 C3 *C4 C5 1.4481 112.79 -120.16 109.72 1.4862
|
|
IC C6 C4 *C5 O5 1.5150 112.05 -122.84 114.90 1.4564
|
|
IC C4 C5 O5 HO5 1.4862 114.90 -35.31 106.98 0.9716
|
|
IC C4 C5 C6 O6 1.4862 112.05 -67.61 111.78 1.4447
|
|
IC C2 C1 O1 HO1 1.5857 111.80 -81.89 102.48 0.9902
|
|
IC C1 C2 O2 HO2 1.5857 107.20 21.01 116.73 0.9638
|
|
IC C2 C3 O3 HO3 1.5491 107.38 22.82 110.10 0.9389
|
|
IC C3 C4 O4 HO4 1.4863 112.79 65.14 100.89 0.9815
|
|
IC C5 C6 O6 HO6 1.5150 111.78 -69.76 108.04 0.9678
|
|
IC C4 C5 C6 H6 1.4862 112.05 179.59 105.14 1.1218
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI INI3 0.000 ! cyclic allo-inositol
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3161 0.140 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6
|
|
ATOM HO1 HCP1 0.420 ! | /
|
|
GROU ! H5-C5----C6
|
|
ATOM C5 CC3161 0.140 ! / /\
|
|
ATOM H5 HCA1 0.090 ! H4 / H6 \ H1
|
|
ATOM O5 OC311 -0.650 ! \/ HO3 \ /
|
|
ATOM HO5 HCP1 0.420 ! C4 | C1
|
|
GROU ! / \ O3 H2 / \
|
|
ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1
|
|
ATOM H2 HCA1 0.090 ! C3---C2
|
|
ATOM O2 OC311 -0.650 ! | |
|
|
ATOM HO2 HCP1 0.420 ! H3 O2-HO2
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC3161 0.140
|
|
ATOM H6 HCA1 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6
|
|
BOND C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5975 112.20 52.30 109.96 1.5735
|
|
IC C2 C3 C4 C5 1.5893 109.96 -50.28 112.65 1.5205
|
|
IC C3 C2 C1 O1 1.5893 112.20 62.08 109.30 1.4095
|
|
IC C3 C4 C5 C6 1.5735 112.65 52.32 114.65 1.5455
|
|
IC C4 C5 C6 C1 1.5205 114.65 -54.93 111.58 1.5167
|
|
IC C2 C3 C4 O4 1.5893 109.96 72.50 110.08 1.4172
|
|
IC C3 C4 C5 O5 1.5735 112.65 177.95 112.67 1.4182
|
|
IC C2 C3 C4 H4 1.5893 109.96 -171.59 106.26 1.0989
|
|
IC C1 C2 C3 H3 1.5975 112.20 -65.52 111.91 1.0875
|
|
IC O1 C1 C2 O2 1.4095 109.30 -69.67 112.98 1.3843
|
|
IC C1 C2 C3 O3 1.5975 112.20 174.94 109.61 1.4280
|
|
IC O1 C1 C2 H2 1.4095 109.30 173.79 101.66 1.0913
|
|
IC C3 C4 C5 H5 1.5735 112.65 -70.51 113.19 1.0991
|
|
IC O1 C2 *C1 H1 1.4095 109.30 124.45 105.27 1.0988
|
|
IC O2 C1 *C2 C3 1.3843 112.98 131.75 112.20 1.5893
|
|
IC O3 C4 *C3 H3 1.4280 111.28 -117.07 106.24 1.0875
|
|
IC O3 C2 *C3 C4 1.4280 109.61 -122.64 109.96 1.5735
|
|
IC O4 C3 *C4 C5 1.4172 110.08 -122.78 112.65 1.5205
|
|
IC C6 C4 *C5 O5 1.5455 114.65 125.63 112.67 1.4182
|
|
IC C4 C5 O5 HO5 1.5205 112.67 -63.56 98.13 0.9831
|
|
IC C4 C5 C6 O6 1.5205 114.65 68.97 107.64 1.4395
|
|
IC C2 C1 O1 HO1 1.5975 109.30 83.42 109.23 0.9576
|
|
IC C1 C2 O2 HO2 1.5975 112.98 -136.65 106.93 0.9786
|
|
IC C2 C3 O3 HO3 1.5893 109.61 86.54 109.26 0.9444
|
|
IC C3 C4 O4 HO4 1.5735 110.08 51.12 110.65 0.9693
|
|
IC C5 C6 O6 HO6 1.5455 107.64 -32.04 106.51 0.9912
|
|
IC C4 C5 C6 H6 1.5205 114.65 -170.89 104.65 1.0958
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI INI4 0.000 ! cyclic l-chiro-inositol
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3161 0.140 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6
|
|
ATOM HO1 HCP1 0.420 ! | /
|
|
GROU ! H5-C5----C6
|
|
ATOM C5 CC3161 0.140 ! / /\
|
|
ATOM H5 HCA1 0.090 ! H4 / H6 \ H1
|
|
ATOM O5 OC311 -0.650 ! \/ HO3 \ /
|
|
ATOM HO5 HCP1 0.420 ! C4 | C1
|
|
GROU ! / \ O3 H2 / \
|
|
ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1
|
|
ATOM H2 HCA1 0.090 ! C3---C2
|
|
ATOM O2 OC311 -0.650 ! | |
|
|
ATOM HO2 HCP1 0.420 ! H3 O2-HO2
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC3161 0.140
|
|
ATOM H6 HCA1 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6
|
|
BOND C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.5740 105.16 58.42 113.42 1.4855
|
|
IC C2 C3 C4 C5 1.4644 113.42 -53.08 113.80 1.5305
|
|
IC C3 C2 C1 O1 1.4644 105.16 63.40 115.79 1.3814
|
|
IC C3 C4 C5 C6 1.4855 113.80 46.77 109.75 1.5215
|
|
IC C4 C5 C6 C1 1.5305 109.75 -53.36 110.80 1.4416
|
|
IC C2 C3 C4 O4 1.4644 113.42 178.17 113.65 1.4325
|
|
IC C3 C4 C5 O5 1.4855 113.80 169.65 113.09 1.4286
|
|
IC C2 C3 C4 H4 1.4644 113.42 59.58 110.61 1.1498
|
|
IC C1 C2 C3 H3 1.5740 105.16 -57.64 110.94 1.1157
|
|
IC O1 C1 C2 O2 1.3814 115.79 -59.46 109.52 1.3913
|
|
IC C1 C2 C3 O3 1.5740 105.16 179.81 108.46 1.4338
|
|
IC O1 C1 C2 H2 1.3814 115.79 -179.44 103.85 1.0993
|
|
IC C3 C4 C5 H5 1.4855 113.80 -71.41 107.97 1.1124
|
|
IC O1 C2 *C1 H1 1.3814 115.79 115.70 104.48 1.1174
|
|
IC O2 C1 *C2 C3 1.3913 109.52 122.85 105.16 1.4644
|
|
IC O3 C4 *C3 H3 1.4338 109.12 -118.63 103.56 1.1157
|
|
IC O3 C2 *C3 C4 1.4338 108.46 -121.39 113.42 1.4855
|
|
IC O4 C3 *C4 C5 1.4325 113.65 128.74 113.80 1.5305
|
|
IC C6 C4 *C5 O5 1.5215 109.75 122.89 113.09 1.4286
|
|
IC C4 C5 O5 HO5 1.5305 113.09 -85.28 109.66 0.9400
|
|
IC C4 C5 C6 O6 1.5305 109.75 68.97 109.31 1.4497
|
|
IC C2 C1 O1 HO1 1.5740 115.79 69.79 102.92 0.9892
|
|
IC C1 C2 O2 HO2 1.5740 109.52 139.42 115.26 0.9357
|
|
IC C2 C3 O3 HO3 1.4644 108.46 -162.07 107.98 0.9637
|
|
IC C3 C4 O4 HO4 1.4855 113.65 166.02 99.93 0.9451
|
|
IC C5 C6 O6 HO6 1.5215 109.31 152.41 113.08 0.9748
|
|
IC C4 C5 C6 H6 1.5305 109.75 -168.18 103.15 1.1311
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
RESI INI5 0.000 ! cyclic muco-inositol
|
|
!
|
|
GROU !
|
|
ATOM C1 CC3161 0.140 !
|
|
ATOM H1 HCA1 0.090 !
|
|
ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6
|
|
ATOM HO1 HCP1 0.420 ! | /
|
|
GROU ! H5-C5----C6
|
|
ATOM C5 CC3161 0.140 ! / /\
|
|
ATOM H5 HCA1 0.090 ! H4 / H6 \ H1
|
|
ATOM O5 OC311 -0.650 ! \/ HO3 \ /
|
|
ATOM HO5 HCP1 0.420 ! C4 | C1
|
|
GROU ! / \ O3 H2 / \
|
|
ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1
|
|
ATOM H2 HCA1 0.090 ! C3---C2
|
|
ATOM O2 OC311 -0.650 ! | |
|
|
ATOM HO2 HCP1 0.420 ! H3 O2-HO2
|
|
GROU !
|
|
ATOM C3 CC3161 0.140 !
|
|
ATOM H3 HCA1 0.090 !
|
|
ATOM O3 OC311 -0.650 !
|
|
ATOM HO3 HCP1 0.420 !
|
|
GROU
|
|
ATOM C4 CC3161 0.140
|
|
ATOM H4 HCA1 0.090
|
|
ATOM O4 OC311 -0.650
|
|
ATOM HO4 HCP1 0.420
|
|
GROU
|
|
ATOM C6 CC3161 0.140
|
|
ATOM H6 HCA1 0.090
|
|
ATOM O6 OC311 -0.650
|
|
ATOM HO6 HCP1 0.420
|
|
!
|
|
BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2
|
|
BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3
|
|
BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4
|
|
BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6
|
|
BOND C6 O6 O6 HO6 C5 O5 O5 HO5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 C3 C4 1.4979 109.56 52.88 109.76 1.4642
|
|
IC C2 C3 C4 C5 1.5120 109.76 -61.62 111.99 1.4932
|
|
IC C3 C2 C1 O1 1.5120 109.56 175.45 111.65 1.4353
|
|
IC C3 C4 C5 C6 1.4642 111.99 64.66 106.41 1.5193
|
|
IC C4 C5 C6 C1 1.4932 106.41 -59.87 108.52 1.4864
|
|
IC C2 C3 C4 O4 1.5120 109.76 70.28 114.33 1.4063
|
|
IC C3 C4 C5 O5 1.4642 111.99 -172.02 111.44 1.4489
|
|
IC C2 C3 C4 H4 1.5120 109.76 -179.72 112.06 1.1357
|
|
IC C1 C2 C3 H3 1.4979 109.56 169.46 107.46 1.1292
|
|
IC O1 C1 C2 O2 1.4353 111.65 -52.78 120.83 1.4150
|
|
IC C1 C2 C3 O3 1.4979 109.56 -77.37 115.42 1.4650
|
|
IC O1 C1 C2 H2 1.4353 111.65 62.49 105.79 1.1543
|
|
IC C3 C4 C5 H5 1.4642 111.99 -50.16 105.18 1.1938
|
|
IC O1 C2 *C1 H1 1.4353 111.65 -105.08 101.84 1.1025
|
|
IC O2 C1 *C2 C3 1.4150 120.83 -131.78 109.56 1.5120
|
|
IC O3 C4 *C3 H3 1.4650 113.83 112.33 107.48 1.1292
|
|
IC O3 C2 *C3 C4 1.4650 115.42 130.25 109.76 1.4642
|
|
IC O4 C3 *C4 C5 1.4063 114.33 -131.90 111.99 1.4932
|
|
IC C6 C4 *C5 O5 1.5193 106.41 123.31 111.44 1.4489
|
|
IC C4 C5 O5 HO5 1.4932 111.44 -170.85 112.60 0.9756
|
|
IC C4 C5 C6 O6 1.4932 106.41 179.19 112.32 1.3870
|
|
IC C2 C1 O1 HO1 1.4979 111.65 -13.46 112.02 0.9797
|
|
IC C1 C2 O2 HO2 1.4979 120.83 -83.39 101.92 0.9639
|
|
IC C2 C3 O3 HO3 1.5120 115.42 -54.05 119.02 0.9777
|
|
IC C3 C4 O4 HO4 1.4642 114.33 -173.03 102.19 0.9893
|
|
IC C5 C6 O6 HO6 1.5193 112.32 154.66 104.77 0.9679
|
|
IC C4 C5 C6 H6 1.4932 106.41 59.35 113.49 1.0572
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
!! Furanose monosaccharides; erh 10/24/07!!!!!!
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
RESI ADEO 0.00 ! alpha-Deoxy-Ribose
|
|
GROUP
|
|
ATOM O4 OC3C51 -0.40 !
|
|
ATOM C1 CC3152 0.34 !
|
|
ATOM H1 HCA1 0.09 ! HO5--O5
|
|
ATOM O1 OC311 -0.65 ! \ O4
|
|
ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1
|
|
ATOM C4 CC3153 0.11 ! / \ / \ /
|
|
ATOM H4 HCA1 0.09 ! H52 C4 C1
|
|
GROUP ! / \ / \
|
|
ATOM C5 CC321 0.05 ! H4 \ / O1--HO1
|
|
ATOM H51 HCA2 0.09 ! C3----C2
|
|
ATOM H52 HCA2 0.09 ! / \ / \
|
|
ATOM O5 OC311 -0.65 ! HO3--O3 H3 H21 H22
|
|
ATOM HO5 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C2 CC3251 -0.18 !
|
|
ATOM H21 HCA2 0.09 !
|
|
ATOM H22 HCA2 0.09 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
BOND O4 C1 C1 H1 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 H21 C2 H22 C2 C3
|
|
BOND C3 H3 C3 O3 O3 HO3 C3 C4
|
|
BOND C4 H4 C4 O4 C4 C5 C5 H51
|
|
BOND C5 H52 C5 O5 O5 HO5
|
|
! IC table; from minimized geometry
|
|
IC C4 O4 C1 C2 1.4309 108.67 -19.01 106.25 1.5278
|
|
IC O4 C1 C2 C3 1.4258 106.25 -8.82 103.23 1.5178
|
|
IC C1 C2 C3 C4 1.5278 103.23 31.05 101.83 1.5232
|
|
IC C3 O4 *C4 C5 1.5232 101.44 124.05 113.01 1.5448
|
|
IC C3 O4 *C4 H4 1.5232 101.44 -115.42 106.74 1.1134
|
|
IC O4 C4 C5 O5 1.4309 113.01 -178.27 111.12 1.4304
|
|
IC C4 C5 O5 HO5 1.5448 111.12 -87.73 110.40 0.9643
|
|
IC O4 C4 *C5 H51 2.4824 32.04 59.71 109.84 1.1020
|
|
IC O4 C4 *C5 H52 2.4824 32.04 -58.37 108.86 1.1027
|
|
IC C2 O4 *C1 O1 1.5278 106.25 119.87 110.66 1.3905
|
|
IC O4 C1 O1 HO1 1.4258 110.66 60.11 106.63 0.9584
|
|
IC C2 O4 *C1 H1 1.5278 106.25 -119.86 107.45 1.1137
|
|
IC C3 C1 *C2 H21 1.5178 103.23 118.42 111.24 1.1030
|
|
IC C3 C1 *C2 H22 1.5178 103.23 -122.05 112.95 1.0962
|
|
IC C2 C4 *C3 O3 1.5178 101.83 -120.07 112.49 1.4116
|
|
IC C4 C3 O3 HO3 1.5232 112.49 -53.93 107.21 0.9673
|
|
IC C2 C4 *C3 H3 1.5178 101.83 117.41 109.93 1.1144
|
|
|
|
RESI BDEO 0.00 ! beta-Deoxy-Ribose
|
|
GROUP !
|
|
ATOM O4 OC3C51 -0.40 !
|
|
ATOM C1 CC3152 0.34 !
|
|
ATOM H1 HCA1 0.09 ! HO5--O5
|
|
ATOM O1 OC311 -0.65 ! \ O4
|
|
ATOM HO1 HCP1 0.42 ! H51--C5 / \ O1--HO1
|
|
ATOM C4 CC3153 0.11 ! / \ / \ /
|
|
ATOM H4 HCA1 0.09 ! H52 C4 C1
|
|
GROUP ! / \ / \
|
|
ATOM C5 CC321 0.05 ! H4 \ / H1
|
|
ATOM H51 HCA2 0.09 ! C3----C2
|
|
ATOM H52 HCA2 0.09 ! / \ / \
|
|
ATOM O5 OC311 -0.65 ! HO3--O3 H3 H21 H22
|
|
ATOM HO5 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C2 CC3251 -0.18 !
|
|
ATOM H21 HCA2 0.09 !
|
|
ATOM H22 HCA2 0.09 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
BOND O4 C1 C1 H1 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 H21 C2 H22 C2 C3
|
|
BOND C3 H3 C3 O3 O3 HO3 C3 C4
|
|
BOND C4 H4 C4 O4 C4 C5 C5 H51
|
|
BOND C5 H52 C5 O5 O5 HO5
|
|
! IC table; from minimized geometry*
|
|
IC C4 O4 C1 C2 1.4309 108.67 -19.01 106.25 1.5278
|
|
IC O4 C1 C2 C3 1.4258 106.25 -8.82 103.23 1.5178
|
|
IC C1 C2 C3 C4 1.5278 103.23 31.05 101.83 1.5232
|
|
IC C3 O4 *C4 C5 1.5232 101.44 124.05 113.01 1.5448
|
|
IC C3 O4 *C4 H4 1.5232 101.44 -115.42 106.74 1.1134
|
|
IC O4 C4 C5 O5 1.4309 113.01 -178.27 111.12 1.4304
|
|
IC C4 C5 O5 HO5 1.5448 111.12 -87.73 110.40 0.9643
|
|
IC O4 C4 *C5 H51 2.4824 32.04 59.71 109.84 1.1020
|
|
IC O4 C4 *C5 H52 2.4824 32.04 -58.37 108.86 1.1027
|
|
IC C2 O4 *C1 O1 1.5278 106.25 -119.87 110.66 1.3905
|
|
IC O4 C1 O1 HO1 1.4258 110.66 60.11 106.63 0.9584
|
|
IC C2 O4 *C1 H1 1.5278 106.25 119.86 107.45 1.1137
|
|
IC C3 C1 *C2 H21 1.5178 103.23 118.42 111.24 1.1030
|
|
IC C3 C1 *C2 H22 1.5178 103.23 -122.05 112.95 1.0962
|
|
IC C2 C4 *C3 O3 1.5178 101.83 -120.07 112.49 1.4116
|
|
IC C4 C3 O3 HO3 1.5232 112.49 -53.93 107.21 0.9673
|
|
IC C2 C4 *C3 H3 1.5178 101.83 117.41 109.93 1.1144
|
|
|
|
|
|
RESI ARIB 0.00 ! alpha-Ribose
|
|
GROUP
|
|
ATOM O4 OC3C51 -0.40 !
|
|
ATOM C1 CC3152 0.34 !
|
|
ATOM H1 HCA1 0.09 ! HO5--O5
|
|
ATOM O1 OC311 -0.65 ! \ O4
|
|
ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1
|
|
ATOM C4 CC3153 0.11 ! / \ / \ /
|
|
ATOM H4 HCA1 0.09 ! H52 C4 C1
|
|
GROUP ! / \ / \
|
|
ATOM C5 CC321 0.05 ! H4 \ / O1--HO1
|
|
ATOM H51 HCA2 0.09 ! C3----C2
|
|
ATOM H52 HCA2 0.09 ! / \ / \
|
|
ATOM O5 OC311 -0.65 ! HO3--O3 H3 O2 H2
|
|
ATOM HO5 HCP1 0.42 ! |
|
|
GROUP ! HO2
|
|
ATOM C2 CC3151 0.14 !
|
|
ATOM H2 HCA1 0.09 !
|
|
ATOM O2 OC311 -0.65 !
|
|
ATOM HO2 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
BOND O4 C1 C1 H1 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 H2 C2 O2 O2 HO2
|
|
BOND C2 C3 C3 H3 C3 O3 O3 HO3
|
|
BOND C3 C4 C4 H4 C4 C5 C4 O4
|
|
BOND C5 H51 C5 H52 C5 O5 O5 HO5
|
|
! IC table; from minimized geometry*
|
|
IC C4 O4 C1 C2 1.4343 107.06 -43.51 102.91 1.5564
|
|
IC O4 C1 C2 C3 1.4227 102.91 29.68 103.27 1.5615
|
|
IC C1 C2 C3 C4 1.5564 103.27 -6.90 103.97 1.5386
|
|
IC C3 O4 *C4 C5 1.5386 104.85 125.17 112.30 1.5446
|
|
IC C3 O4 *C4 H4 1.5386 104.85 -116.42 106.12 1.1143
|
|
IC O4 C4 C5 O5 1.4343 112.30 -178.59 110.88 1.4293
|
|
IC C4 C5 O5 HO5 1.5446 110.88 -86.85 110.49 0.9639
|
|
IC O5 C4 *C5 H51 1.4293 110.88 119.78 108.95 1.1027
|
|
IC O5 C4 *C5 H52 1.4293 110.88 -122.02 109.96 1.1020
|
|
IC C2 O4 *C1 O1 1.5564 102.91 122.54 109.76 1.4025
|
|
IC O4 C1 O1 HO1 1.4227 109.76 66.79 107.33 0.9584
|
|
IC C2 O4 *C1 H1 1.5564 102.91 -117.68 108.69 1.1117
|
|
IC C3 C1 *C2 H2 1.5615 103.27 -113.35 106.87 1.1124
|
|
IC C3 C1 *C2 O2 1.5615 103.27 127.46 116.16 1.4278
|
|
IC C1 C2 O2 HO2 1.5564 116.16 -81.77 106.00 0.9665
|
|
IC C2 C4 *C3 O3 1.5615 103.97 -125.04 111.07 1.4263
|
|
IC C2 C4 *C3 H3 1.5615 103.97 115.28 109.94 1.1126
|
|
IC C4 C3 O3 HO3 1.5386 111.07 -77.15 108.40 0.9644
|
|
IC C2 C4 *C3 H4 1.5615 103.97 -95.69 28.61 2.1867
|
|
|
|
RESI BRIB 0.00 ! beta-Ribose
|
|
GROUP
|
|
ATOM O4 OC3C51 -0.40 !
|
|
ATOM C1 CC3152 0.34 !
|
|
ATOM H1 HCA1 0.09 ! HO5--O5
|
|
ATOM O1 OC311 -0.65 ! \ O4
|
|
ATOM HO1 HCP1 0.42 ! H51--C5 / \ O1--HO1
|
|
ATOM C4 CC3153 0.11 ! / \ / \ /
|
|
ATOM H4 HCA1 0.09 ! H52 C4 C1
|
|
GROUP ! / \ / \
|
|
ATOM C5 CC321 0.05 ! H4 \ / H1
|
|
ATOM H51 HCA2 0.09 ! C3----C2
|
|
ATOM H52 HCA2 0.09 ! / \ / \
|
|
ATOM O5 OC311 -0.65 ! HO3--O3 H3 O2 H2
|
|
ATOM HO5 HCP1 0.42 ! |
|
|
GROUP ! HO2
|
|
ATOM C2 CC3151 0.14 !
|
|
ATOM H2 HCA1 0.09 !
|
|
ATOM O2 OC311 -0.65 !
|
|
ATOM HO2 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
BOND O4 C1 C1 H1 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 H2 C2 O2 O2 HO2
|
|
BOND C2 C3 C3 H3 C3 O3 O3 HO3
|
|
BOND C3 C4 C4 H4 C4 C5 C4 O4
|
|
BOND C5 H51 C5 H52 C5 O5 O5 HO5
|
|
! IC table; from minimized geometry*
|
|
IC C4 O4 C1 C2 1.4343 107.06 -43.51 102.91 1.5564
|
|
IC O4 C1 C2 C3 1.4227 102.91 29.68 103.27 1.5615
|
|
IC C1 C2 C3 C4 1.5564 103.27 -6.90 103.97 1.5386
|
|
IC C3 O4 *C4 C5 1.5386 104.85 125.17 112.30 1.5446
|
|
IC C3 O4 *C4 H4 1.5386 104.85 -116.42 106.12 1.1143
|
|
IC O4 C4 C5 O5 1.4343 112.30 -178.59 110.88 1.4293
|
|
IC C4 C5 O5 HO5 1.5446 110.88 -86.85 110.49 0.9639
|
|
IC O5 C4 *C5 H51 1.4293 110.88 119.78 108.95 1.1027
|
|
IC O5 C4 *C5 H52 1.4293 110.88 -122.02 109.96 1.1020
|
|
IC C2 O4 *C1 O1 1.5564 102.91 -122.54 109.76 1.4025
|
|
IC O4 C1 O1 HO1 1.4227 109.76 66.79 107.33 0.9584
|
|
IC C2 O4 *C1 H1 1.5564 102.91 117.68 108.69 1.1117
|
|
IC C3 C1 *C2 H2 1.5615 103.27 -113.35 106.87 1.1124
|
|
IC C3 C1 *C2 O2 1.5615 103.27 127.46 116.16 1.4278
|
|
IC C1 C2 O2 HO2 1.5564 116.16 -81.77 106.00 0.9665
|
|
IC C2 C4 *C3 O3 1.5615 103.97 -125.04 111.07 1.4263
|
|
IC C2 C4 *C3 H3 1.5615 103.97 115.28 109.94 1.1126
|
|
IC C4 C3 O3 HO3 1.5386 111.07 -77.15 108.40 0.9644
|
|
IC C2 C4 *C3 H4 1.5615 103.97 -95.69 28.61 2.1867
|
|
|
|
RESI AARB 0.00 ! alpha-Arabinose
|
|
GROUP
|
|
ATOM O4 OC3C51 -0.40 !
|
|
ATOM C1 CC3152 0.34 !
|
|
ATOM H1 HCA1 0.09 ! HO5--O5
|
|
ATOM O1 OC311 -0.65 ! \ O4
|
|
ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1
|
|
ATOM C4 CC3153 0.11 ! / \ / \ /
|
|
ATOM H4 HCA1 0.09 ! H52 C4 C1
|
|
GROUP ! / \ / \
|
|
ATOM C5 CC321 0.05 ! H4 \ / O1--HO1
|
|
ATOM H51 HCA2 0.09 ! C3----C2
|
|
ATOM H52 HCA2 0.09 ! / \ / \
|
|
ATOM O5 OC311 -0.65 ! HO3--O3 H3 H2 O2
|
|
ATOM HO5 HCP1 0.42 ! |
|
|
GROUP ! HO2
|
|
ATOM C2 CC3151 0.14 !
|
|
ATOM H2 HCA1 0.09 !
|
|
ATOM O2 OC311 -0.65 !
|
|
ATOM HO2 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
BOND O4 C1 C1 H1 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 H2 C2 O2 O2 HO2
|
|
BOND C2 C3 C3 H3 C3 O3 O3 HO3
|
|
BOND C3 C4 C4 H4 C4 C5 C4 O4
|
|
BOND C5 H51 C5 H52 C5 O5 O5 HO5
|
|
! IC table; from minimized geometry*
|
|
IC C4 O4 C1 C2 1.4319 108.67 -17.05 106.71 1.5578
|
|
IC O4 C1 C2 C3 1.4302 106.71 -10.12 102.15 1.5355
|
|
IC C1 C2 C3 C4 1.5578 102.15 31.25 101.91 1.5267
|
|
IC C3 O4 *C4 C5 1.5267 102.62 124.20 112.49 1.5454
|
|
IC C3 O4 *C4 H4 1.5267 102.62 -115.89 106.69 1.1135
|
|
IC O4 C4 C5 O5 1.4319 112.49 -179.23 111.10 1.4305
|
|
IC C4 C5 O5 HO5 1.5454 111.10 -93.06 110.47 0.9646
|
|
IC O5 C4 *C5 H51 1.4305 111.10 119.95 108.87 1.1029
|
|
IC O5 C4 *C5 H52 1.4305 111.10 -122.01 109.82 1.1021
|
|
IC C2 O4 *C1 O1 1.5578 106.71 122.01 110.02 1.3992
|
|
IC O4 C1 O1 HO1 1.4302 110.02 65.19 106.88 0.9590
|
|
IC C2 O4 *C1 H1 1.5578 106.71 -118.66 107.16 1.1129
|
|
IC C3 C1 *C2 H2 1.5355 102.15 115.71 109.19 1.1138
|
|
IC C3 C1 *C2 O2 1.5355 102.15 -121.95 114.37 1.4285
|
|
IC C1 C2 O2 HO2 1.5578 114.37 -171.75 108.32 0.9638
|
|
IC C2 C4 *C3 O3 1.5355 101.91 -122.00 112.32 1.4206
|
|
IC C2 C4 *C3 H3 1.5355 101.91 116.42 109.37 1.1143
|
|
IC C4 C3 O3 HO3 1.5267 112.32 -53.24 107.21 0.9692
|
|
IC C2 C4 *C3 H4 1.5355 101.91 -71.04 28.67 2.1783
|
|
|
|
RESI BARB 0.00 ! beta-Arabinose
|
|
GROUP
|
|
ATOM O4 OC3C51 -0.40 !
|
|
ATOM C1 CC3152 0.34 !
|
|
ATOM H1 HCA1 0.09 ! HO5--O5
|
|
ATOM O1 OC311 -0.65 ! \ O4
|
|
ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1
|
|
ATOM C4 CC3153 0.11 ! / \ / \ /
|
|
ATOM H4 HCA1 0.09 ! H52 C4 C1
|
|
GROUP ! / \ / \
|
|
ATOM C5 CC321 0.05 ! H4 \ / O1--HO1
|
|
ATOM H51 HCA2 0.09 ! C3----C2
|
|
ATOM H52 HCA2 0.09 ! / \ / \
|
|
ATOM O5 OC311 -0.65 ! HO3--O3 H3 H2 O2
|
|
ATOM HO5 HCP1 0.42 ! |
|
|
GROUP ! HO2
|
|
ATOM C2 CC3151 0.14 !
|
|
ATOM H2 HCA1 0.09 !
|
|
ATOM O2 OC311 -0.65 !
|
|
ATOM HO2 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
BOND O4 C1 C1 H1 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 H2 C2 O2 O2 HO2
|
|
BOND C2 C3 C3 H3 C3 O3 O3 HO3
|
|
BOND C3 C4 C4 H4 C4 C5 C4 O4
|
|
BOND C5 H51 C5 H52 C5 O5 O5 HO5
|
|
! IC table; from minimized geometry*
|
|
IC C4 O4 C1 C2 1.4319 108.67 -17.05 106.71 1.5578
|
|
IC O4 C1 C2 C3 1.4302 106.71 -10.12 102.15 1.5355
|
|
IC C1 C2 C3 C4 1.5578 102.15 31.25 101.91 1.5267
|
|
IC C3 O4 *C4 C5 1.5267 102.62 124.20 112.49 1.5454
|
|
IC C3 O4 *C4 H4 1.5267 102.62 -115.89 106.69 1.1135
|
|
IC O4 C4 C5 O5 1.4319 112.49 -179.23 111.10 1.4305
|
|
IC C4 C5 O5 HO5 1.5454 111.10 -93.06 110.47 0.9646
|
|
IC O5 C4 *C5 H51 1.4305 111.10 119.95 108.87 1.1029
|
|
IC O5 C4 *C5 H52 1.4305 111.10 -122.01 109.82 1.1021
|
|
IC C2 O4 *C1 O1 1.5578 106.71 -122.01 110.02 1.3992
|
|
IC O4 C1 O1 HO1 1.4302 110.02 65.19 106.88 0.9590
|
|
IC C2 O4 *C1 H1 1.5578 106.71 118.66 107.16 1.1129
|
|
IC C3 C1 *C2 H2 1.5355 102.15 115.71 109.19 1.1138
|
|
IC C3 C1 *C2 O2 1.5355 102.15 -121.95 114.37 1.4285
|
|
IC C1 C2 O2 HO2 1.5578 114.37 -171.75 108.32 0.9638
|
|
IC C2 C4 *C3 O3 1.5355 101.91 -122.00 112.32 1.4206
|
|
IC C2 C4 *C3 H3 1.5355 101.91 116.42 109.37 1.1143
|
|
IC C4 C3 O3 HO3 1.5267 112.32 -53.24 107.21 0.9692
|
|
IC C2 C4 *C3 H4 1.5355 101.91 -71.04 28.67 2.1783
|
|
|
|
RESI ALYF 0.00 ! alpha-Lyxofuranose
|
|
GROUP
|
|
ATOM O4 OC3C51 -0.40 !
|
|
ATOM C1 CC3152 0.34 !
|
|
ATOM H1 HCA1 0.09 ! HO5--O5
|
|
ATOM O1 OC311 -0.65 ! \ O4
|
|
ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1
|
|
ATOM C4 CC3153 0.11 ! / \ / \ /
|
|
ATOM H4 HCA1 0.09 ! H52 C4 C1
|
|
GROUP ! / \ / \
|
|
ATOM C5 CC321 0.05 ! H4 \ / O1--HO1
|
|
ATOM H51 HCA2 0.09 ! C3----C2
|
|
ATOM H52 HCA2 0.09 ! / \ / \
|
|
ATOM O5 OC311 -0.65 ! H3 O3 H2 O2
|
|
ATOM HO5 HCP1 0.42 ! | |
|
|
GROUP ! HO3 HO2
|
|
ATOM C2 CC3151 0.14 !
|
|
ATOM H2 HCA1 0.09 !
|
|
ATOM O2 OC311 -0.65 !
|
|
ATOM HO2 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
BOND O4 C1 C1 H1 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 H2 C2 O2 O2 HO2
|
|
BOND C2 C3 C3 H3 C3 O3 O3 HO3
|
|
BOND C3 C4 C4 H4 C4 C5 C4 O4
|
|
BOND C5 H51 C5 H52 C5 O5 O5 HO5
|
|
! IC table; from minimized geometry*
|
|
IC C4 O4 C1 C2 1.4315 107.76 -22.45 106.42 1.5606
|
|
IC O4 C1 C2 C3 1.4298 106.42 -6.06 102.41 1.5494
|
|
IC C1 C2 C3 C4 1.5606 102.41 29.67 101.01 1.5315
|
|
IC C3 O4 *C4 C5 1.5315 102.23 127.07 113.37 1.5469
|
|
IC C3 O4 *C4 H4 1.5315 102.23 -114.55 106.16 1.1145
|
|
IC O4 C4 C5 O5 1.4315 113.37 172.78 110.88 1.4279
|
|
IC C4 C5 O5 HO5 1.5469 110.88 -89.23 111.11 0.9627
|
|
IC O5 C4 *C5 H51 1.4279 110.88 120.67 109.96 1.1012
|
|
IC O5 C4 *C5 H52 1.4279 110.88 -120.92 109.55 1.1021
|
|
IC C2 O4 *C1 O1 1.5606 106.42 121.62 109.95 1.3992
|
|
IC O4 C1 O1 HO1 1.4298 109.95 66.51 107.28 0.9594
|
|
IC C2 O4 *C1 H1 1.5606 106.42 -119.08 107.39 1.1123
|
|
IC C3 C1 *C2 H2 1.5494 102.41 115.35 109.45 1.1122
|
|
IC C3 C1 *C2 O2 1.5494 102.41 -123.37 114.05 1.4282
|
|
IC C1 C2 O2 HO2 1.5606 114.05 104.03 106.69 0.9675
|
|
IC C2 C4 *C3 O3 1.5494 101.01 118.58 111.21 1.4279
|
|
IC C2 C4 *C3 H3 1.5494 101.01 -119.18 112.30 1.1095
|
|
IC C4 C3 O3 HO3 1.5315 111.21 -32.26 108.53 0.9635
|
|
IC C2 C4 *C3 H4 1.5494 101.01 -68.34 28.96 2.1721
|
|
|
|
RESI BLYF 0.00 ! beta-Lyxofuranose
|
|
GROUP
|
|
ATOM O4 OC3C51 -0.40 !
|
|
ATOM C1 CC3152 0.34 !
|
|
ATOM H1 HCA1 0.09 ! HO5--O5
|
|
ATOM O1 OC311 -0.65 ! \ O4
|
|
ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1
|
|
ATOM C4 CC3153 0.11 ! / \ / \ /
|
|
ATOM H4 HCA1 0.09 ! H52 C4 C1
|
|
GROUP ! / \ / \
|
|
ATOM C5 CC321 0.05 ! H4 \ / O1--HO1
|
|
ATOM H51 HCA2 0.09 ! C3----C2
|
|
ATOM H52 HCA2 0.09 ! / \ / \
|
|
ATOM O5 OC311 -0.65 ! H3 O3 H2 O2
|
|
ATOM HO5 HCP1 0.42 ! | |
|
|
GROUP ! HO3 HO2
|
|
ATOM C2 CC3151 0.14 !
|
|
ATOM H2 HCA1 0.09 !
|
|
ATOM O2 OC311 -0.65 !
|
|
ATOM HO2 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
BOND O4 C1 C1 H1 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 H2 C2 O2 O2 HO2
|
|
BOND C2 C3 C3 H3 C3 O3 O3 HO3
|
|
BOND C3 C4 C4 H4 C4 C5 C4 O4
|
|
BOND C5 H51 C5 H52 C5 O5 O5 HO5
|
|
! IC table; from minimized geometry*
|
|
IC C4 O4 C1 C2 1.4315 107.76 -22.45 106.42 1.5606
|
|
IC O4 C1 C2 C3 1.4298 106.42 -6.06 102.41 1.5494
|
|
IC C1 C2 C3 C4 1.5606 102.41 29.67 101.01 1.5315
|
|
IC C3 O4 *C4 C5 1.5315 102.23 127.07 113.37 1.5469
|
|
IC C3 O4 *C4 H4 1.5315 102.23 -114.55 106.16 1.1145
|
|
IC O4 C4 C5 O5 1.4315 113.37 172.78 110.88 1.4279
|
|
IC C4 C5 O5 HO5 1.5469 110.88 -89.23 111.11 0.9627
|
|
IC O5 C4 *C5 H51 1.4279 110.88 120.67 109.96 1.1012
|
|
IC O5 C4 *C5 H52 1.4279 110.88 -120.92 109.55 1.1021
|
|
IC C2 O4 *C1 O1 1.5606 106.42 -121.62 109.95 1.3992
|
|
IC O4 C1 O1 HO1 1.4298 109.95 66.51 107.28 0.9594
|
|
IC C2 O4 *C1 H1 1.5606 106.42 119.08 107.39 1.1123
|
|
IC C3 C1 *C2 H2 1.5494 102.41 115.35 109.45 1.1122
|
|
IC C3 C1 *C2 O2 1.5494 102.41 -123.37 114.05 1.4282
|
|
IC C1 C2 O2 HO2 1.5606 114.05 104.03 106.69 0.9675
|
|
IC C2 C4 *C3 O3 1.5494 101.01 118.58 111.21 1.4279
|
|
IC C2 C4 *C3 H3 1.5494 101.01 -119.18 112.30 1.1095
|
|
IC C4 C3 O3 HO3 1.5315 111.21 -32.26 108.53 0.9635
|
|
IC C2 C4 *C3 H4 1.5494 101.01 -68.34 28.96 2.1721
|
|
|
|
|
|
RESI AXYF 0.00 ! alpha-Xylofuranose
|
|
GROUP
|
|
ATOM O4 OC3C51 -0.40 !
|
|
ATOM C1 CC3152 0.34 !
|
|
ATOM H1 HCA1 0.09 ! HO5--O5
|
|
ATOM O1 OC311 -0.65 ! \ O4
|
|
ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1
|
|
ATOM C4 CC3153 0.11 ! / \ / \ /
|
|
ATOM H4 HCA1 0.09 ! H52 C4 C1
|
|
GROUP ! / \ / \
|
|
ATOM C5 CC321 0.05 ! H4 \ / O1--HO1
|
|
ATOM H51 HCA2 0.09 ! C3----C2
|
|
ATOM H52 HCA2 0.09 ! / \ / \
|
|
ATOM O5 OC311 -0.65 ! H3 O3 O2 H2
|
|
ATOM HO5 HCP1 0.42 ! | |
|
|
GROUP ! HO3 HO2
|
|
ATOM C2 CC3151 0.14 !
|
|
ATOM H2 HCA1 0.09 !
|
|
ATOM O2 OC311 -0.65 !
|
|
ATOM HO2 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
BOND O4 C1 C1 H1 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 H2 C2 O2 O2 HO2
|
|
BOND C2 C3 C3 H3 C3 O3 O3 HO3
|
|
BOND C3 C4 C4 H4 C4 C5 C4 O4
|
|
BOND C5 H51 C5 H52 C5 O5 O5 HO5
|
|
! IC table; from minimized geometry*
|
|
IC C4 O4 C1 C2 1.4368 109.21 7.17 106.92 1.5609
|
|
IC O4 C1 C2 C3 1.4288 106.92 -29.31 100.61 1.5256
|
|
IC C1 C2 C3 C4 1.5609 100.61 38.33 101.22 1.5366
|
|
IC C3 O4 *C4 C5 1.5366 105.95 126.07 111.10 1.5466
|
|
IC C3 O4 *C4 H4 1.5366 105.95 -115.62 106.41 1.1129
|
|
IC O4 C4 C5 O5 1.4368 111.10 -170.12 111.17 1.4292
|
|
IC C4 C5 O5 HO5 1.5466 111.17 -86.81 110.69 0.9637
|
|
IC O5 C4 *C5 H51 1.4292 111.17 119.44 108.73 1.1031
|
|
IC O5 C4 *C5 H52 1.4292 111.17 -122.76 110.12 1.1017
|
|
IC C2 O4 *C1 O1 1.5609 106.92 123.12 110.19 1.4024
|
|
IC O4 C1 O1 HO1 1.4288 110.19 60.16 106.38 0.9603
|
|
IC C2 O4 *C1 H1 1.5609 106.92 -117.24 106.84 1.1130
|
|
IC C3 C1 *C2 H2 1.5256 100.61 -119.80 111.22 1.1086
|
|
IC C3 C1 *C2 O2 1.5256 100.61 116.99 113.84 1.4299
|
|
IC C1 C2 O2 HO2 1.5609 113.84 25.15 106.11 0.9678
|
|
IC C2 C4 *C3 O3 1.5256 101.22 116.82 111.32 1.4223
|
|
IC C2 C4 *C3 H3 1.5256 101.22 -120.45 112.39 1.1104
|
|
IC C4 C3 O3 HO3 1.5366 111.32 68.17 107.50 0.9664
|
|
IC C2 C4 *C3 H4 1.5256 101.22 -77.82 29.09 2.1676
|
|
|
|
RESI BXYF 0.00 ! beta-Xylofuranose
|
|
GROUP
|
|
ATOM O4 OC3C51 -0.40 !
|
|
ATOM C1 CC3152 0.34 !
|
|
ATOM H1 HCA1 0.09 ! HO5--O5
|
|
ATOM O1 OC311 -0.65 ! \ O4
|
|
ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1
|
|
ATOM C4 CC3153 0.11 ! / \ / \ /
|
|
ATOM H4 HCA1 0.09 ! H52 C4 C1
|
|
GROUP ! / \ / \
|
|
ATOM C5 CC321 0.05 ! H4 \ / O1--HO1
|
|
ATOM H51 HCA2 0.09 ! C3----C2
|
|
ATOM H52 HCA2 0.09 ! / \ / \
|
|
ATOM O5 OC311 -0.65 ! H3 O3 O2 H2
|
|
ATOM HO5 HCP1 0.42 ! | |
|
|
GROUP ! HO3 HO2
|
|
ATOM C2 CC3151 0.14 !
|
|
ATOM H2 HCA1 0.09 !
|
|
ATOM O2 OC311 -0.65 !
|
|
ATOM HO2 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
BOND O4 C1 C1 H1 C1 O1 O1 HO1
|
|
BOND C1 C2 C2 H2 C2 O2 O2 HO2
|
|
BOND C2 C3 C3 H3 C3 O3 O3 HO3
|
|
BOND C3 C4 C4 H4 C4 C5 C4 O4
|
|
BOND C5 H51 C5 H52 C5 O5 O5 HO5
|
|
! IC table; from minimized geometry*
|
|
IC C4 O4 C1 C2 1.4368 109.21 7.17 106.92 1.5609
|
|
IC O4 C1 C2 C3 1.4288 106.92 -29.31 100.61 1.5256
|
|
IC C1 C2 C3 C4 1.5609 100.61 38.33 101.22 1.5366
|
|
IC C3 O4 *C4 C5 1.5366 105.95 126.07 111.10 1.5466
|
|
IC C3 O4 *C4 H4 1.5366 105.95 -115.62 106.41 1.1129
|
|
IC O4 C4 C5 O5 1.4368 111.10 -170.12 111.17 1.4292
|
|
IC C4 C5 O5 HO5 1.5466 111.17 -86.81 110.69 0.9637
|
|
IC O5 C4 *C5 H51 1.4292 111.17 119.44 108.73 1.1031
|
|
IC O5 C4 *C5 H52 1.4292 111.17 -122.76 110.12 1.1017
|
|
IC C2 O4 *C1 O1 1.5609 106.92 -123.12 110.19 1.4024
|
|
IC O4 C1 O1 HO1 1.4288 110.19 60.16 106.38 0.9603
|
|
IC C2 O4 *C1 H1 1.5609 106.92 117.24 106.84 1.1130
|
|
IC C3 C1 *C2 H2 1.5256 100.61 -119.80 111.22 1.1086
|
|
IC C3 C1 *C2 O2 1.5256 100.61 116.99 113.84 1.4299
|
|
IC C1 C2 O2 HO2 1.5609 113.84 25.15 106.11 0.9678
|
|
IC C2 C4 *C3 O3 1.5256 101.22 116.82 111.32 1.4223
|
|
IC C2 C4 *C3 H3 1.5256 101.22 -120.45 112.39 1.1104
|
|
IC C4 C3 O3 HO3 1.5366 111.32 68.17 107.50 0.9664
|
|
IC C2 C4 *C3 H4 1.5256 101.22 -77.82 29.09 2.1676
|
|
|
|
!erh 3/19/08
|
|
RESI AFRU 0.00 ! alpha-Fructofuranose
|
|
GROUP
|
|
ATOM O5 OC3C51 -0.40 !
|
|
ATOM C2 CC3051 0.43 ! H61 H62 H11 H12
|
|
ATOM O2 OC311 -0.65 ! \ / O5 \ /
|
|
ATOM HO2 HCP1 0.42 ! HO6-O6--C6 / \ C1--O1-HO1
|
|
ATOM C5 CC3153 0.11 ! \ / \ /
|
|
ATOM H5 HCA1 0.09 ! C5 C2
|
|
GROUP ! / \ / \
|
|
ATOM C6 CC321 0.05 ! H5 \ / O2--HO2
|
|
ATOM H61 HCA2 0.09 ! C4----C3
|
|
ATOM H62 HCA2 0.09 ! / \ / \
|
|
ATOM O6 OC311 -0.65 ! H4 O4 O3 H3
|
|
ATOM HO6 HCP1 0.42 ! | |
|
|
GROUP ! HO4 HO3
|
|
ATOM C1 CC321 0.05 !
|
|
ATOM H11 HCA2 0.09 !
|
|
ATOM H12 HCA2 0.09 !
|
|
ATOM O1 OC311 -0.65 !
|
|
ATOM HO1 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C4 CC3151 0.14 !
|
|
ATOM H4 HCA1 0.09 !
|
|
ATOM O4 OC311 -0.65 !
|
|
ATOM HO4 HCP1 0.42 !
|
|
BOND O5 C2 C2 C1 C2 O2 O2 HO2
|
|
BOND C2 C3 C3 H3 C3 O3 O3 HO3
|
|
BOND C3 C4 C4 H4 C4 O4 O4 HO4
|
|
BOND C4 C5 C5 H5 C5 C6 C5 O5
|
|
BOND C6 H61 C6 H62 C6 O6 O6 HO6
|
|
BOND C1 H11 C1 H12 C1 O1 O1 HO1
|
|
! IC table; from minimized geometry*
|
|
IC C5 O5 C2 C3 1.4395 110.18 -3.87 105.48 1.5648
|
|
IC O5 C2 C3 C4 1.4336 105.48 -22.42 101.84 1.5306
|
|
IC C2 C3 C4 C5 1.5648 101.84 38.32 100.70 1.5279
|
|
IC C4 O5 *C5 C6 1.5279 103.59 125.05 112.69 1.5464
|
|
IC C4 O5 *C5 H5 1.5279 103.59 -115.88 106.71 1.1148
|
|
IC O5 C5 C6 O6 1.4395 112.69 61.06 111.04 1.4266
|
|
IC C5 C6 O6 HO6 1.5464 111.04 -54.34 109.23 0.9640
|
|
IC O6 C5 *C6 H61 1.4266 111.04 120.13 109.35 1.1026
|
|
IC O6 C5 *C6 H62 1.4266 111.04 -121.07 109.82 1.1014
|
|
IC C3 O5 *C2 O2 1.5648 105.48 118.28 109.92 1.4008
|
|
IC O5 C2 O2 HO2 1.4336 109.92 74.40 106.34 0.9587
|
|
IC C4 C2 *C3 H3 1.5306 101.84 113.46 108.58 1.1157
|
|
IC C4 C2 *C3 O3 1.5306 101.84 -124.07 116.26 1.4342
|
|
IC C2 C3 O3 HO3 1.5648 116.26 -110.77 108.92 0.9651
|
|
IC C3 C5 *C4 O4 1.5306 100.70 -121.44 112.56 1.4204
|
|
IC C3 C5 *C4 H4 1.5306 100.70 116.39 109.75 1.1135
|
|
IC C5 C4 O4 HO4 1.5279 112.56 -173.27 109.31 0.9636
|
|
IC C3 C5 *C4 H5 1.5306 100.70 -71.96 28.83 2.1752
|
|
IC C5 O5 C2 C1 1.4395 110.18 -125.10 106.36 1.5716
|
|
IC O5 C2 C1 H11 1.4336 106.36 64.27 108.72 1.1000
|
|
IC O5 C2 C1 H12 1.4336 106.36 -52.00 108.02 1.1012
|
|
IC O5 C2 C1 O1 1.4336 106.36 -172.81 115.31 1.4354
|
|
IC C2 C1 O1 HO1 1.5716 115.31 -62.37 108.51 0.9672
|
|
IC O1 C2 *C1 H11 1.4354 115.31 -122.91 108.72 1.1000
|
|
IC O1 C2 *C1 H12 1.4354 115.31 120.81 108.02 1.1012
|
|
|
|
|
|
RESI BFRU 0.00 ! beta-Fructofuranose
|
|
GROUP
|
|
ATOM O5 OC3C51 -0.40 !
|
|
ATOM C2 CC3051 0.43 ! H61 H62 H11 H12
|
|
ATOM O2 OC311 -0.65 ! \ / O5 \ /
|
|
ATOM HO2 HCP1 0.42 ! HO6-O6--C6 / \ C1--O1-HO1
|
|
ATOM C5 CC3153 0.11 ! \ / \ /
|
|
ATOM H5 HCA1 0.09 ! C5 C2
|
|
GROUP ! / \ / \
|
|
ATOM C6 CC321 0.05 ! H5 \ / O2--HO2
|
|
ATOM H61 HCA2 0.09 ! C4----C3
|
|
ATOM H62 HCA2 0.09 ! / \ / \
|
|
ATOM O6 OC311 -0.65 ! H4 O4 O3 H3
|
|
ATOM HO6 HCP1 0.42 ! | |
|
|
GROUP ! HO4 HO3
|
|
ATOM C1 CC321 0.05 !
|
|
ATOM H11 HCA2 0.09 !
|
|
ATOM H12 HCA2 0.09 !
|
|
ATOM O1 OC311 -0.65 !
|
|
ATOM HO1 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C3 CC3151 0.14 !
|
|
ATOM H3 HCA1 0.09 !
|
|
ATOM O3 OC311 -0.65 !
|
|
ATOM HO3 HCP1 0.42 !
|
|
GROUP !
|
|
ATOM C4 CC3151 0.14 !
|
|
ATOM H4 HCA1 0.09 !
|
|
ATOM O4 OC311 -0.65 !
|
|
ATOM HO4 HCP1 0.42 !
|
|
BOND O5 C2 C2 C1 C2 O2 O2 HO2
|
|
BOND C2 C3 C3 H3 C3 O3 O3 HO3
|
|
BOND C3 C4 C4 H4 C4 O4 O4 HO4
|
|
BOND C4 C5 C5 H5 C5 C6 C5 O5
|
|
BOND C6 H61 C6 H62 C6 O6 O6 HO6
|
|
BOND C1 H11 C1 H12 C1 O1 O1 HO1
|
|
! IC table; from minimized geometry*
|
|
IC C5 O5 C2 C3 1.4445 110.17 24.54 103.90 1.5535
|
|
IC O5 C2 C3 C4 1.4287 103.90 -39.46 100.37 1.5308
|
|
IC C2 C3 C4 C5 1.5535 100.37 38.82 101.99 1.5367
|
|
IC C4 O5 *C5 C6 1.5367 106.18 125.52 112.09 1.5470
|
|
IC C4 O5 *C5 H5 1.5367 106.18 -116.60 106.00 1.1142
|
|
IC O5 C5 C6 O6 1.4445 112.09 59.25 111.08 1.4266
|
|
IC C5 C6 O6 HO6 1.5470 111.08 -58.47 108.57 0.9643
|
|
IC O6 C5 *C6 H61 1.4266 111.08 120.33 109.39 1.1023
|
|
IC O6 C5 *C6 H62 1.4266 111.08 -120.82 109.55 1.1021
|
|
IC C3 O5 *C2 O2 1.5535 103.90 -118.22 109.18 1.4035
|
|
IC O5 C2 O2 HO2 1.4287 109.18 159.12 104.91 0.9617
|
|
IC C4 C2 *C3 H3 1.5308 100.37 114.40 108.58 1.1131
|
|
IC C4 C2 *C3 O3 1.5308 100.37 -122.50 115.94 1.4351
|
|
IC C2 C3 O3 HO3 1.5535 115.94 -76.65 108.79 0.9673
|
|
IC C3 C5 *C4 O4 1.5308 101.99 -122.06 112.87 1.4204
|
|
IC C3 C5 *C4 H4 1.5308 101.99 116.11 109.34 1.1142
|
|
IC C5 C4 O4 HO4 1.5367 112.87 -177.81 108.59 0.9641
|
|
IC C3 C5 *C4 H5 1.5308 101.99 -88.31 28.76 2.1807
|
|
IC C5 O5 C2 C1 1.4445 110.17 145.62 109.90 1.5622
|
|
IC O5 C2 C1 H11 1.4287 109.90 62.33 108.75 1.1018
|
|
IC O5 C2 C1 H12 1.4287 109.90 -54.09 107.90 1.1015
|
|
IC O5 C2 C1 O1 1.4287 109.90 -174.69 113.93 1.4392
|
|
IC C2 C1 O1 HO1 1.5622 113.93 -99.33 109.99 0.9653
|
|
IC O1 C2 *C1 H11 1.4392 113.93 -122.98 108.75 1.1018
|
|
IC O1 C2 *C1 H12 1.4392 113.93 120.60 107.90 1.1015
|
|
|
|
|
|
!! PATCHES for the disaccharides !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
! diaxial 1<->1 linkage use for alpha,alpha(1<->1) trehalose
|
|
! crystals used for TREHAL03, YOXFOG, YOXFUM
|
|
PRES 11aa 0.22 ! axial to C1 and axial to C1' 1<->1
|
|
dele atom 1HO1
|
|
dele atom 2O1
|
|
dele atom 2HO1
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC302 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O1 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C1 1.4759 106.06 103.46 121.25 1.4128
|
|
IC 1C1 1O1 2C1 2O5 1.3408 121.25 103.54 107.68 1.4504
|
|
IC 1O1 2C1 2O5 2C5 1.4128 107.68 64.56 108.29 1.4499
|
|
IC 2O5 1O1 *2C1 2H1 1.4504 107.68 -109.80 112.98 1.0897
|
|
|
|
!axial-equatorial 1<->1 linkage for alpha,beta(1<->1) trehalose
|
|
! crystal used for TIQDUS
|
|
PRES 11ab 0.22 ! axial to C1 and equat to C1' 1<->1
|
|
dele atom 1HO1
|
|
dele atom 2O1
|
|
dele atom 2HO1
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC302 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O1 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C1 1.4879 109.36 121.75 114.93 1.3543
|
|
IC 1C1 1O1 2C1 2O5 1.4072 114.93 51.80 105.04 1.4974
|
|
IC 1O1 2C1 2O5 2C5 1.3543 105.04 167.51 110.75 1.4328
|
|
IC 2O5 1O1 *2C1 2H1 1.4974 105.04 111.19 99.50 1.1284
|
|
|
|
! equatorial-equatorial 1<->1 linkage for beta,beta (1<->) trehalose
|
|
! crystal disaccharide used for WACHOX
|
|
PRES 11bb 0.22 ! equat to C1 and equat to C1' 1<->1
|
|
dele atom 1HO1
|
|
dele atom 2O1
|
|
dele atom 2HO1
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC302 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O1 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C1 1.4568 111.54 -56.58 115.54 1.3686
|
|
IC 1C1 1O1 2C1 2O5 1.3693 115.54 -79.64 103.31 1.4023
|
|
IC 1O1 2C1 2O5 2C5 1.3686 103.31 172.18 110.20 1.4519
|
|
IC 2O5 1O1 *2C1 2H1 1.4023 103.31 127.53 109.38 1.0973
|
|
|
|
! axial-axial 1->2 linkage
|
|
! use for FABYOW axial mannopyranose
|
|
PRES 12aa 0.02 ! (i)1->2(i-1) axial at C1 and axial at C2
|
|
dele atom 1HO2
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C2 CC3161 0.09 !
|
|
ATOM 1O2 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O2 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C1 1C2 1O2 2C1 1.4748 111.74 -132.81 112.92 1.4036 ! psi
|
|
IC 1C2 1O2 2C1 2O5 1.4675 112.92 47.16 109.48 1.4290 ! phi
|
|
IC 1O2 2O5 *2C1 2C2 1.4040 109.52 -123.53 112.51 1.5077
|
|
IC 2O5 1O2 *2C1 2H1 1.4290 109.48 -116.61 107.55 1.1057
|
|
|
|
! axial-equatorial 1->2 linkage
|
|
! use for RESMOR alpha mannose (1->2) beta glucose
|
|
PRES 12ab 0.02 ! (i)1->2(i-1) axial at C1 and equatorial at C2
|
|
dele atom 1HO2
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C2 CC3161 0.09 !
|
|
ATOM 1O2 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O2 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C1 1C2 1O2 2C1 1.5772 113.82 115.32 117.71 1.4039 ! psi
|
|
IC 1C2 1O2 2C1 2O5 1.4740 117.71 86.93 109.52 1.3790 ! phi
|
|
IC 1O2 2O5 *2C1 2C2 1.4042 109.49 -123.49 112.48 1.5063
|
|
IC 2O5 1O2 *2C1 2H1 1.3790 109.52 -116.62 107.54 1.1057
|
|
|
|
! equatorial-axial 1->2 linkage
|
|
PRES 12ba 0.02 ! (i)1->2(i-1) equatorial at C1 and axial at C2
|
|
dele atom 1HO2
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C2 CC3161 0.09 !
|
|
ATOM 1O2 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O2 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C1 1C2 1O2 2C1 1.4742 111.77 -132.78 118.52 1.3902 ! psi
|
|
IC 1C2 1O2 2C1 2O5 1.5137 118.52 -168.07 108.63 1.4500 ! phi
|
|
IC 1O2 2O5 *2C1 2C2 1.3903 108.62 122.16 110.89 1.5315
|
|
IC 2O5 1O2 *2C1 2H1 1.4500 108.63 121.92 111.32 1.0837
|
|
|
|
! equatorial-equatorial 1->2 linkage
|
|
PRES 12bb 0.02 ! (i)1->2(i-1) equatorial at C1 and equatorial at C2
|
|
dele atom 1HO2
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C2 CC3161 0.09 !
|
|
ATOM 1O2 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O2 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C1 1C2 1O2 2C1 1.5351 110.95 117.14 118.52 1.3902 ! psi
|
|
IC 1C2 1O2 2C1 2O5 1.5137 118.52 -168.07 108.63 1.4500 ! phi
|
|
IC 1O2 2O5 *2C1 2C2 1.3904 108.66 122.06 110.85 1.5320
|
|
IC 2O5 1O2 *2C1 2H1 1.4500 108.63 121.92 111.32 1.0837
|
|
|
|
! axial-axial 1->3 linkage
|
|
PRES 13aa 0.02 ! (i)1->3(i-1) axial at C1 and axial at C3
|
|
dele atom 1HO3
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C3 CC3161 0.09 !
|
|
ATOM 1O3 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O3 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C2 1C3 1O3 2C1 1.5128 108.83 113.29 116.91 1.4039 ! psi
|
|
IC 1C3 1O3 2C1 2O5 1.5110 116.91 65.46 109.52 1.4630 ! phi
|
|
IC 1O3 2O5 *2C1 2C2 1.4040 109.53 -123.55 112.55 1.5070
|
|
IC 2O5 1O3 *2C1 2H1 1.4630 109.52 -116.62 107.54 1.1057
|
|
|
|
!axial-equatorial 1->3 linkage
|
|
! nigerose MOGLPR
|
|
PRES 13ab 0.02 ! (i)1->3(i-1) axial at C1 and equatorial at C3
|
|
dele atom 1HO3
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C3 CC3161 0.09 !
|
|
ATOM 1O3 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O3 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C2 1C3 1O3 2C1 1.5353 112.07 -141.32 116.91 1.4039 ! psi
|
|
IC 1C3 1O3 2C1 2O5 1.5110 116.91 65.46 109.52 1.4630 ! phi
|
|
IC 1O3 2O5 *2C1 2C2 1.4039 109.51 -123.50 112.49 1.5071
|
|
IC 2O5 1O3 *2C1 2H1 1.4630 109.52 -116.62 107.54 1.1057
|
|
|
|
!equatorial-axial 1->3 linkage
|
|
PRES 13ba 0.02 ! (i)1->3(i-1) equatorial at C1 and axial at C3
|
|
dele atom 1HO3
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C3 CC3161 0.09 !
|
|
ATOM 1O3 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O3 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C2 1C3 1O3 2C1 1.4976 117.50 -131.68 120.58 1.3902 ! psi
|
|
IC 1C3 1O3 2C1 2O5 1.4319 120.58 -100.16 108.63 1.4470 ! phi
|
|
IC 1O3 2O5 *2C1 2C2 1.3908 108.59 122.06 110.90 1.5312
|
|
IC 2O5 1O3 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837
|
|
|
|
! equatorial (1->3) linkage
|
|
! LAMBIO3 beta glucose (1->3) beta glucose
|
|
PRES 13bb 0.02 ! (i)1->3(i-1) equatorial at C1 and equatorial at C3
|
|
dele atom 1HO3
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C3 CC3161 0.09 !
|
|
ATOM 1O3 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O3 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C2 1C3 1O3 2C1 1.5129 108.83 -131.68 123.77 1.3902 ! psi
|
|
IC 1C3 1O3 2C1 2O5 1.4801 123.77 -130.16 108.63 1.4780 ! phi
|
|
IC 1O3 2O5 *2C1 2C2 1.3900 108.61 122.15 110.90 1.5311
|
|
IC 2O5 1O3 *2C1 2H1 1.4780 108.63 121.92 111.32 1.0837
|
|
|
|
! axial-axial 1->4 linkage
|
|
! use when both units are galactose
|
|
! CITSIH10
|
|
PRES 14aa 0.02 ! (i)1->4(i-1) axial at C1 and axial at C4
|
|
dele atom 1HO4
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C4 CC3161 0.09 !
|
|
ATOM 1O4 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O4 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C3 1C4 1O4 2C1 1.5075 110.40 -86.29 119.44 1.4036 ! psi
|
|
IC 1C4 1O4 2C1 2O5 1.4716 119.44 133.57 109.48 1.4490 ! phi
|
|
IC 1O4 2O5 *2C1 2C2 1.4043 109.49 -123.48 112.48 1.5071
|
|
IC 2O5 1O4 *2C1 2H1 1.4490 109.48 -116.61 107.55 1.1057
|
|
|
|
|
|
! axial-equatorial 1->4 linkage
|
|
! use for MALTOS11
|
|
PRES 14ab 0.02 ! (i)1->4(i-1) axial at C1 and equatorial at C4
|
|
dele atom 1HO4
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C4 CC3161 0.09 !
|
|
ATOM 1O4 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O4 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C3 1C4 1O4 2C1 1.5010 117.73 72.71 118.66 1.4036 ! psi
|
|
IC 1C4 1O4 2C1 2O5 1.4919 118.66 48.64 109.48 1.4570 ! phi
|
|
IC 1O4 2O5 *2C1 2C2 1.4035 109.46 -123.53 112.47 1.5061
|
|
IC 2O5 1O4 *2C1 2H1 1.4570 109.48 -116.61 107.55 1.1057
|
|
|
|
! equatorial-axial 1->4 linkage
|
|
PRES 14ba 0.02 ! (i)1->4(i-1) equatorial at C1 and axial at C4
|
|
dele atom 1HO4
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C4 CC3161 0.09 !
|
|
ATOM 1O4 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O4 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C3 1C4 1O4 2C1 1.5071 110.40 -86.30 121.00 1.3902 ! psi
|
|
IC 1C4 1O4 2C1 2O5 1.4560 121.00 -130.97 108.63 1.4470 ! phi
|
|
IC 1O4 2O5 *2C1 2C2 1.3906 108.61 122.12 110.87 1.5314
|
|
IC 2O5 1O4 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837
|
|
|
|
! equatorial-equatorial 1->4 linkage
|
|
! LACTOS03, EYOCUQ01, CELLOB01
|
|
PRES 14bb 0.02 ! (i)1->4(i-1) equatorial at C1 and equatorial at C4
|
|
dele atom 1HO4
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C4 CC3161 0.09 !
|
|
ATOM 1O4 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O4 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C3 1C4 1O4 2C1 1.5009 110.76 81.86 121.00 1.3902 ! psi
|
|
IC 1C4 1O4 2C1 2O5 1.4560 121.00 -130.97 108.63 1.4470 ! phi
|
|
IC 1O4 2O5 *2C1 2C2 1.3896 108.63 122.12 110.87 1.5318
|
|
IC 2O5 1O4 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837
|
|
|
|
! axial-equatorial 1->6 linkage
|
|
! MELBM01
|
|
! galactose and glucose
|
|
! alpha,beta mellibiose hydrate
|
|
PRES 16AT -0.07 ! (i)1->6(i-1) axial at C1 and equatorial at C6
|
|
dele atom 1HO6
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C6 CC321 0.00 !
|
|
ATOM 1O6 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O6 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C5 1C6 1O6 2C1 1.5266 104.41 178.98 111.56 1.4036 ! PSI
|
|
IC 1C6 1O6 2C1 2O5 1.4492 111.56 71.24 109.48 1.4270 ! PHI
|
|
IC 1O6 2O5 *2C1 2C2 1.4036 109.48 -123.55 112.46 1.5066
|
|
IC 2O5 1O6 *2C1 2H1 1.4270 109.48 -116.57 107.58 1.1054
|
|
|
|
! equatorial-equatorial 1->6 linkage
|
|
! GENTBSO1
|
|
PRES 16BT -0.07 ! (i)1->6(i-1) equatorial at C1 and equatorial at C6
|
|
dele atom 1HO6
|
|
dele atom 2HO1
|
|
dele atom 2O1
|
|
ATOM 1C6 CC321 0.00 !
|
|
ATOM 1O6 OC301 -0.36 !
|
|
ATOM 2C1 CC3162 0.29 !
|
|
BOND 1O6 2C1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C5 1C6 1O6 2C1 1.5616 105.37 172.71 113.93 1.3902 ! PSI
|
|
IC 1C6 1O6 2C1 2O5 1.4311 113.93 -63.49 108.63 1.4110 ! PHI
|
|
IC 1O6 2O5 *2C1 2C2 1.3896 108.67 122.13 110.86 1.5323
|
|
IC 2O5 1O6 *2C1 2H1 1.4110 108.63 121.92 111.32 1.0837
|
|
|
|
!!!!!!!!!!!!!!!!!!!
|
|
! O-alkyl patches !
|
|
!!!!!!!!!!!!!!!!!!!
|
|
PRES OMEA 0.11 ! og adding axial O-methyl to C1 on pyranose
|
|
dele atom HO1
|
|
ATOM C1 CC3162 0.29 !
|
|
ATOM O1 OC301 -0.36 !
|
|
ATOM CM CC331 -0.09 !
|
|
ATOM HM1 HCA3 0.09 !
|
|
ATOM HM2 HCA3 0.09 !
|
|
ATOM HM3 HCA3 0.09 !
|
|
BOND O1 CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O5 C1 O1 CM 1.4477 109.89 66.08 108.74 1.4244
|
|
IC C1 O1 CM HM1 1.4355 108.74 59.11 111.44 1.0883
|
|
IC HM1 O1 *CM HM2 1.0883 111.44 119.69 113.64 1.0586
|
|
IC HM3 O1 *CM HM2 1.1131 110.64 -122.99 113.64 1.0586
|
|
|
|
PRES OMEB 0.11 ! og add equatorial O-methyl to C1 on pyranose
|
|
dele atom HO1
|
|
ATOM C1 CC3162 0.29 !
|
|
ATOM O1 OC301 -0.36 !
|
|
ATOM CM CC331 -0.09 !
|
|
ATOM HM1 HCA3 0.09 !
|
|
ATOM HM2 HCA3 0.09 !
|
|
ATOM HM3 HCA3 0.09 !
|
|
BOND O1 CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O5 C1 O1 CM 1.4138 114.30 -66.36 108.55 1.4077
|
|
IC C1 O1 CM HM1 1.4353 108.55 41.11 109.39 1.0734
|
|
IC HM1 O1 *CM HM2 1.0734 109.39 129.90 119.45 1.0441
|
|
IC HM3 O1 *CM HM2 1.1148 107.24 -121.74 119.45 1.0441
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
! O-alkyl patches for furanose !
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
PRES OMEF 0.20 ! erh adding an O-methyl to C1 on THF
|
|
dele atom H1A
|
|
ATOM C1 CC312C 0.29 !
|
|
ATOM H1B HCA1C2 0.09 !
|
|
ATOM OM OC301 -0.36 !
|
|
ATOM CM CC331 -0.09 !
|
|
ATOM HM1 HCA3 0.09 !
|
|
ATOM HM2 HCA3 0.09 !
|
|
ATOM HM3 HCA3 0.09 !
|
|
BOND C1 OM OM CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O1 C1 OM CM 1.4477 109.89 66.08 108.74 1.4244
|
|
IC C1 OM CM HM1 1.4355 108.74 59.11 111.44 1.0883
|
|
IC HM1 OM *CM HM2 1.0883 111.44 119.69 113.64 1.0586
|
|
IC HM3 OM *CM HM2 1.1131 110.64 -122.99 113.64 1.0586
|
|
|
|
|
|
PRES FOMEA 0.11 ! erh adding alpha O-methyl to C1 on aldopentose
|
|
dele atom HO1
|
|
ATOM C1 CC3152 0.29 !
|
|
ATOM O1 OC301 -0.36 !
|
|
ATOM CM CC331 -0.09 !
|
|
ATOM HM1 HCA3 0.09 !
|
|
ATOM HM2 HCA3 0.09 !
|
|
ATOM HM3 HCA3 0.09 !
|
|
BOND O1 CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O4 C1 O1 CM 1.4477 109.89 66.08 108.74 1.4244
|
|
IC C1 O1 CM HM1 1.4355 108.74 59.11 111.44 1.0883
|
|
IC HM1 O1 *CM HM2 1.0883 111.44 119.69 113.64 1.0586
|
|
IC HM3 O1 *CM HM2 1.1131 110.64 -122.99 113.64 1.0586
|
|
|
|
PRES FOMEB 0.11 ! erh add beta O-methyl to C1 on aldopentose
|
|
dele atom HO1
|
|
ATOM C1 CC3152 0.29 !
|
|
ATOM O1 OC301 -0.36 !
|
|
ATOM CM CC331 -0.09 !
|
|
ATOM HM1 HCA3 0.09 !
|
|
ATOM HM2 HCA3 0.09 !
|
|
ATOM HM3 HCA3 0.09 !
|
|
BOND O1 CM
|
|
BOND CM HM1 CM HM2 CM HM3
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O4 C1 O1 CM 1.4138 114.30 -66.36 108.55 1.4077
|
|
IC C1 O1 CM HM1 1.4353 108.55 41.11 109.39 1.0734
|
|
IC HM1 O1 *CM HM2 1.0734 109.39 129.90 119.45 1.0441
|
|
IC HM3 O1 *CM HM2 1.1148 107.24 -121.74 119.45 1.0441
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
!!PATCHES for the pyranose-furanose mixed di/polysaccharides !!
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
PRES SUCR 0.00 ! pram; make sucrose, apply to AGLC,BFRU
|
|
dele atom 1HO1
|
|
dele atom 2O2
|
|
dele atom 2HO2
|
|
GROU
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC302 -0.36 !
|
|
ATOM 2C2 CC3051 0.38 !
|
|
ATOM 1H1 HCA1 0.09 !
|
|
ATOM 1C5 CC3163 0.11 !
|
|
ATOM 1H5 HCA1 0.09 !
|
|
ATOM 1O5 OC3C61 -0.40 !
|
|
ATOM 2O5 OC3C51 -0.40 !
|
|
ATOM 2C5 CC3153 0.11 !
|
|
ATOM 2H5 HCA1 0.09 !
|
|
BOND 1O1 2C2
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C2 1.4300 108.97 106.13 115.17 1.4632
|
|
IC 1C1 1O1 2C2 2O5 1.4159 115.17 -47.60 114.57 1.3880
|
|
IC 1O1 2C2 2O5 2C5 1.4632 114.57 -100.55 109.86 1.4233
|
|
IC 2O5 1O1 *2C2 2C1 1.3880 114.57 121.04 106.87 1.5052
|
|
|
|
PRES LCTL 0.02 ! pram; make lactulose, apply to BGAL,BFRU
|
|
dele atom 1HO1
|
|
dele atom 2O4
|
|
dele atom 2HO4
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC303 -0.36 !
|
|
ATOM 2C4 CC3151 0.09 !
|
|
BOND 1O1 2C4
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C4 1.4515 114.15 -92.26 115.45 1.4008
|
|
IC 1C1 1O1 2C4 2C5 1.4006 115.45 176.86 109.78 1.5389
|
|
IC 1O1 2C4 2C5 2O5 1.4008 109.78 -135.17 108.07 1.4194
|
|
IC 2C5 1O1 *2C4 2H4 1.5389 109.78 128.08 113.16 1.1120
|
|
|
|
PRES MELZ 0.33 ! pram; make melezitose, apply to AGLC,BFRU,AGLC
|
|
dele atom 1HO1
|
|
dele atom 2O2
|
|
dele atom 2HO2
|
|
dele atom 3HO1
|
|
dele atom 2O3
|
|
dele atom 2HO3
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC302 -0.36 !
|
|
ATOM 2C2 CC3051 0.38 !
|
|
ATOM 3C1 CC3162 0.29 !
|
|
ATOM 3O1 OC303 -0.36 !
|
|
ATOM 2C3 CC3151 0.09 !
|
|
BOND 1O1 2C2 3O1 2C3
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C2 1.4864 115.30 91.81 110.86 1.4247
|
|
IC 1C1 1O1 2C2 2O5 1.3862 110.86 -33.24 115.81 1.4155
|
|
IC 1O1 2C2 2O5 2C5 1.4247 115.81 -114.00 113.57 1.4046
|
|
IC 2O5 1O1 *2C2 2C1 1.4155 115.81 122.86 110.13 1.5127
|
|
IC 3O5 3C1 3O1 2C3 1.4242 109.54 96.75 115.32 1.4214
|
|
IC 3C1 3O1 2C3 2C2 1.3627 115.32 -102.67 124.93 1.5043
|
|
IC 3O1 2C3 2C4 2C5 1.4214 104.97 169.79 101.69 1.5772
|
|
IC 2C4 3O1 *2C3 2H3 1.5070 104.97 -120.20 108.70 1.1059
|
|
|
|
PRES RAFF 0.24 ! pram; make raffinose, apply to AGLC,BFRU,AGAL
|
|
dele atom 1HO1
|
|
dele atom 1O6
|
|
dele atom 1HO6
|
|
dele atom 2O2
|
|
dele atom 2HO2
|
|
dele atom 3HO1
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC302 -0.36 !
|
|
ATOM 2C2 CC3051 0.38 !
|
|
ATOM 1C6 CC321 0.00 !
|
|
ATOM 3O1 OC301 -0.36 !
|
|
ATOM 3C1 CC3162 0.29 !
|
|
BOND 1O1 2C2 3O1 1C6
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C2 1.4330 109.61 95.81 116.11 1.4566
|
|
IC 1C1 1O1 2C2 2O5 1.4462 116.11 -7.56 118.83 1.4392
|
|
IC 1O1 2C2 2O5 2C5 1.4566 118.83 -122.51 107.48 1.4250
|
|
IC 2O5 1O1 *2C2 2C1 1.4392 118.83 114.24 111.93 1.5251
|
|
IC 3O1 1H62 *1C6 1H61 1.4658 106.63 -109.22 114.93 1.0580
|
|
IC 3O1 1C5 *1C6 1H62 1.4658 110.09 -115.22 106.51 1.1198
|
|
IC 1C4 1C5 1C6 3O1 1.5349 110.61 64.23 110.09 1.4658
|
|
IC 1C5 1C6 3O1 3C1 1.5047 110.09 -175.22 104.45 1.4109
|
|
IC 1C6 3O1 3C1 3O5 1.4658 104.45 63.16 116.89 1.4028
|
|
IC 3O5 3O1 *3C1 3C2 1.4028 116.89 119.18 104.50 1.5720
|
|
IC 3O5 3O1 *3C1 3H1 1.4028 116.89 -127.41 115.53 1.1554
|
|
IC 3O1 3C1 3O5 3C5 1.4109 116.89 52.69 110.57 1.4526
|
|
IC 3O1 3C1 3C2 3C3 1.4109 104.50 -59.33 109.43 1.4788
|
|
|
|
PRES KES 0.33 ! pram; make Kestose, apply to AGLC,BFRU,BFRU
|
|
dele atom 1HO1
|
|
dele atom 2O2
|
|
dele atom 2HO2
|
|
dele atom 2HO1
|
|
dele atom 3O2
|
|
dele atom 3HO2
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC302 -0.36 !
|
|
ATOM 2C2 CC3051 0.38 !
|
|
ATOM 2C1 CC321 0.00 !
|
|
ATOM 2O1 OC301 -0.36 !
|
|
ATOM 3C2 CC3051 0.38 !
|
|
BOND 1O1 2C2 2O1 3C2
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C2 1.4008 113.50 51.54 123.30 1.4618
|
|
IC 1C1 1O1 2C2 2O5 1.4074 123.30 -54.14 116.69 1.4213
|
|
IC 1O1 2C2 2O5 2C5 1.4618 116.69 -109.67 107.68 1.4768
|
|
IC 2O5 1O1 *2C2 2C1 1.4213 116.69 130.90 107.46 1.4777
|
|
IC 2O5 2C2 2C1 2O1 1.4213 115.04 -169.03 107.87 1.4427
|
|
IC 2C2 2C1 2O1 3C2 1.4777 107.87 179.88 117.21 1.4349
|
|
IC 2C1 2O1 3C2 3O5 1.4427 117.21 -39.67 121.12 1.4697
|
|
IC 3O5 2O1 *3C2 3C1 1.4697 121.12 128.11 106.14 1.5693
|
|
|
|
PRES 6KES 0.33 ! pram; make 6-Kestose, apply to AGLC,BFRU,BFRU
|
|
dele atom 1HO1
|
|
dele atom 2O2
|
|
dele atom 2HO2
|
|
dele atom 2HO6
|
|
dele atom 3O2
|
|
dele atom 3HO2
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC302 -0.36 !
|
|
ATOM 2C2 CC3051 0.38 !
|
|
ATOM 2C6 CC321 0.00 !
|
|
ATOM 2O6 OC301 -0.36 !
|
|
ATOM 3C2 CC3051 0.38 !
|
|
BOND 1O1 2C2 2O6 3C2
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C2 1.4445 117.22 61.40 115.79 1.4090
|
|
IC 1C1 1O1 2C2 2O5 1.3966 115.79 -64.84 114.77 1.4404
|
|
IC 1O1 2C2 2O5 2C5 1.4090 114.77 -124.86 109.61 1.4501
|
|
IC 2O5 1O1 *2C2 2C1 1.4404 114.77 117.26 113.37 1.4838
|
|
IC 2O5 2C5 2C6 2O6 1.4501 109.89 62.56 105.75 1.3648
|
|
IC 2C5 2C6 2O6 3C2 1.5298 105.75 153.21 114.75 1.3764
|
|
IC 2C6 2O6 3C2 3O5 1.3648 114.75 -57.88 109.92 1.4329
|
|
IC 3O5 2O6 *3C2 3C1 1.4329 109.92 120.58 116.21 1.5692
|
|
|
|
PRES IMAL -0.07 ! pram; make isomaltulose, apply to AGLC,BFRU
|
|
dele atom 1HO1
|
|
dele atom 2O6
|
|
dele atom 2HO6
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC301 -0.36 !
|
|
ATOM 2C6 CC321 0.00 !
|
|
BOND 1O1 2C6
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C6 1.4274 113.06 68.37 118.23 1.4620
|
|
IC 1C1 1O1 2C6 2C5 1.3693 118.23 161.18 106.41 1.459
|
|
IC 1O1 2C6 2C5 2O5 1.4620 106.41 -63.39 106.10 1.4004
|
|
IC 1O1 2C5 *2C6 2H61 1.4620 106.41 120.34 105.02 1.1560
|
|
IC 1O1 2C5 *2C6 2H62 1.4620 106.41 -121.07 110.94 1.1468
|
|
|
|
PRES PLAN 0.24 ! pram; make PLANTE, apply to AGLC,BFRU,AGAL
|
|
dele atom 1HO1
|
|
dele atom 2O2
|
|
dele atom 2HO2
|
|
dele atom 2O6
|
|
dele atom 2HO6
|
|
dele atom 3HO1
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC302 -0.36 !
|
|
ATOM 2C2 CC3051 0.38 !
|
|
ATOM 2C6 CC321 0.00 !
|
|
ATOM 3O1 OC301 -0.36 !
|
|
ATOM 3C1 CC3162 0.29 !
|
|
BOND 1O1 2C2 2C6 3O1
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C2 1.3822 114.36 80.45 120.43 1.4309
|
|
IC 1C1 1O1 2C2 2O5 1.4567 120.43 5.53 119.11 1.4042
|
|
IC 1O1 2C2 2O5 2C5 1.4309 119.11 -113.52 105.95 1.4748
|
|
IC 2O5 1O1 *2C2 2C1 1.4042 119.11 108.56 105.90 1.5178
|
|
IC 3O5 3C1 3O1 2C6 1.4274 111.54 61.62 112.57 1.4221
|
|
IC 3C1 3O1 2C6 2C5 1.4012 112.57 176.39 106.00 1.5319
|
|
IC 3O1 2C6 2C5 2O5 1.4221 106.00 45.34 112.96 1.4748
|
|
IC 2O5 2C6 *2C5 2C4 1.4748 112.96 124.92 112.86 1.5581
|
|
IC 3O1 2C5 *2C6 2H61 1.4221 106.00 -118.01 104.37 1.1089
|
|
IC 3O1 2C5 *2C6 2H62 1.4221 106.00 126.30 110.67 1.0701
|
|
|
|
PRES PEKH 0.35 ! pram; make nystose, apply to AGLC,BFRU,BFRU,BFRU
|
|
dele atom 1HO1
|
|
dele atom 2O2
|
|
dele atom 2HO2
|
|
dele atom 2HO1
|
|
dele atom 3O2
|
|
dele atom 3HO2
|
|
dele atom 3HO1
|
|
dele atom 4O2
|
|
dele atom 4HO2
|
|
ATOM 1C1 CC3162 0.29 !
|
|
ATOM 1O1 OC302 -0.36 !
|
|
ATOM 2C2 CC3051 0.38 !
|
|
ATOM 2C1 CC321 0.00 !
|
|
ATOM 2O1 OC301 -0.36 !
|
|
ATOM 3C2 CC3051 0.38 !
|
|
ATOM 3C1 CC321 0.00 !
|
|
ATOM 3O1 OC301 -0.36 !
|
|
ATOM 4C2 CC3051 0.38 !
|
|
BOND 1O1 2C2 2O1 3C2 3O1 4C2
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O5 1C1 1O1 2C2 1.4165 109.15 106.82 122.56 1.4247
|
|
IC 1C1 1O1 2C2 2O5 1.4014 122.56 -34.45 110.08 1.4075
|
|
IC 1O1 2C2 2O5 2C5 1.4247 110.08 -98.88 111.59 1.4556
|
|
IC 2O5 1O1 *2C2 2C1 1.4075 110.08 118.32 105.91 1.4725
|
|
IC 2O5 2C2 2C1 2O1 1.4075 109.54 -83.81 110.44 1.4230
|
|
IC 2C2 2C1 2O1 3C2 1.4725 110.44 -118.43 114.35 1.4027
|
|
IC 2C1 2O1 3C2 3O5 1.4230 114.35 60.09 106.32 1.3911
|
|
IC 3O5 2O1 *3C2 3C1 1.3911 106.32 111.99 105.47 1.4987
|
|
IC 3O5 3C2 3C1 3O1 1.3911 105.74 176.59 108.46 1.4315
|
|
IC 3C2 3C1 3O1 4C2 1.4987 108.46 -155.94 114.02 1.3926
|
|
IC 3C1 3O1 4C2 4O5 1.4315 114.02 -48.90 115.91 1.3891
|
|
IC 4O5 3O1 *4C2 4C1 1.3891 115.91 127.06 108.05 1.5197
|
|
|
|
PRES AR15 0.04 ! pram; make 1->5 arabinose disac, apply to AARB,AARB
|
|
dele atom 1HO1 ! angl and dihe params associated in this linkage have not been explicitly validated
|
|
dele atom 2O5 ! using crystals. crystal validation was done on fructofuranose based di/poly-saccharides
|
|
dele atom 2HO5
|
|
dele atom 2HO1
|
|
ATOM 1C1 CC3152 0.29 !
|
|
ATOM 1O1 OC301 -0.36 !
|
|
ATOM 2C5 CC321 0.00 !
|
|
ATOM 2C1 CC3152 0.29 !
|
|
ATOM 2O1 OC301 -0.36 !
|
|
ATOM 2CM CC331 -0.09 !
|
|
ATOM 2HM1 HCA3 0.09 !
|
|
ATOM 2HM2 HCA3 0.09 !
|
|
ATOM 2HM3 HCA3 0.09 !
|
|
BOND 2O1 2CM
|
|
BOND 2CM 2HM1 2CM 2HM2 2CM 2HM3
|
|
BOND 1O1 2C5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O4 1C1 1O1 2C5 1.4560 110.35 75.44 112.98 1.4384
|
|
IC 1C1 1O1 2C5 2C4 1.3759 112.98 148.61 111.00 1.4291
|
|
IC 1O1 2C5 2C4 2O4 1.4384 111.00 -56.56 107.21 1.4617
|
|
IC 1O1 2C4 *2C5 2H51 1.4384 111.00 113.48 107.52 1.1042
|
|
IC 1O1 2C4 *2C5 2H52 1.4384 111.00 -131.84 115.17 1.1078
|
|
IC 2O4 2C1 2O1 2CM 1.3550 111.42 63.88 112.58 1.4052
|
|
IC 2C1 2O1 2CM 2HM1 1.4614 112.58 56.64 111.38 1.1703
|
|
IC 2HM1 2O1 *2CM 2HM2 1.1703 111.38 121.40 109.42 1.0655
|
|
IC 2HM3 2O1 *2CM 2HM2 1.1108 108.98 -117.32 109.42 1.0655
|
|
|
|
PRES AB15 -0.07 ! pram; make 1->5 arabinose disac without methylation, apply to AARB,AARB
|
|
dele atom 1HO1 ! angl and dihe params associated in this linkage have not been explicitly validated
|
|
dele atom 2O5 ! using crystals. crystal validation was done on fructofuranose based di/poly-saccharides
|
|
dele atom 2HO5
|
|
ATOM 1C1 CC3152 0.29 !
|
|
ATOM 1O1 OC301 -0.36 !
|
|
ATOM 2C5 CC321 0.00 !
|
|
BOND 1O1 2C5
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1O4 1C1 1O1 2C5 1.4560 110.35 75.44 112.98 1.4384
|
|
IC 1C1 1O1 2C5 2C4 1.3759 112.98 148.61 111.00 1.4291
|
|
IC 1O1 2C5 2C4 2O4 1.4384 111.00 -56.56 107.21 1.4617
|
|
IC 1O1 2C4 *2C5 2H51 1.4384 111.00 113.48 107.52 1.1042
|
|
IC 1O1 2C4 *2C5 2H52 1.4384 111.00 -131.84 115.17 1.1078
|
|
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
!! PATCHES for sialic acid-containing saccharides !!!!!!!!!!!!!
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
|
|
PRES SA23AB 0.01 ! og sialic acid alpha 2->3 equatorial
|
|
dele atom 1HO3
|
|
dele atom 2HO2
|
|
dele atom 2O2
|
|
ATOM 1C3 CC3161 0.09 !
|
|
ATOM 1O3 OC301 -0.36 !
|
|
ATOM 2C2 CC3062 0.28 !
|
|
BOND 1O3 2C2
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C2 1C3 1O3 2C2 1.5353 112.07 -141.32 116.91 1.4039 ! psi
|
|
IC 1C3 1O3 2C2 2O6 1.5110 116.91 -65.46 109.52 1.4630 ! phi
|
|
IC 1O3 2O6 *2C2 2C3 1.4039 109.54 -123.58 112.55 1.5066
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
!! PATCHES for phosphorylated inositols (the PIPs) !!!!!!!!!!!!
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
! The following patches are maintained for back compatibility and should not
|
|
! be used to create Phosphatidylinositol residues. Those are now included in
|
|
! stream/lipid/toppar_all36_lipid_inositol.str
|
|
!
|
|
! patches to make PIP2 and PIP3 charge variants; PO4 or PO4H at inositol C3,C4,C5
|
|
! charges and chemical types based on patches from sairam in toppar_allxx_sugar_model.str
|
|
|
|
PRES I3P1 -1.00 ! add PO4H at C3 of inositol
|
|
DELE ATOM HO3
|
|
GROUP
|
|
ATOM C13 CC3161 0.01 !
|
|
ATOM H3 HCA1 0.09 ! axial Hydrogen
|
|
ATOM O3 OC30P -0.62 !
|
|
ATOM P3 PC 1.50 !
|
|
ATOM OP32 OC312 -0.68 !
|
|
ATOM OP33 OC2DP -0.82 ! C15
|
|
ATOM OP34 OC2DP -0.82 ! \
|
|
ATOM H32 HCP1 0.34 ! C14
|
|
! /
|
|
! /
|
|
! C12------C13
|
|
! /\
|
|
! H3 O3
|
|
! |
|
|
! (-)OP34--P3--OP33(-)
|
|
! |
|
|
! OP32--H32
|
|
BOND O3 P3 OP32 P3 OP33 P3 OP34 P3 OP32 H32
|
|
!Thermalized IC
|
|
IC C15 C14 C13 O3 1.5364 112.47 -174.92 109.44 1.4102
|
|
IC C14 O3 *C13 H3 1.5323 109.44 -120.96 109.46 1.1223
|
|
IC C14 C13 O3 P3 1.5323 109.44 -84.54 127.66 1.5968
|
|
IC C13 O3 P3 OP32 1.4102 127.66 -174.21 102.94 1.5071
|
|
IC O3 OP32 *P3 OP33 1.5968 102.94 113.03 118.81 1.5471
|
|
IC O3 OP32 *P3 OP34 1.5968 102.94 -113.60 109.37 1.4811
|
|
IC O3 P3 OP32 H32 1.6634 92.04 17.38 110.00 0.9486
|
|
|
|
PRES I3P2 -2.00 ! add PO4 at C3 of inositol
|
|
DELE ATOM HO3
|
|
GROUP
|
|
ATOM C13 CC3161 -0.09 !
|
|
ATOM H3 HCA1 0.09 ! axial Hydrogen
|
|
ATOM O3 OC30P -0.40 !
|
|
ATOM P3 PC 1.10 !
|
|
ATOM OP32 OC2DP -0.90 !
|
|
ATOM OP33 OC2DP -0.90 ! C15
|
|
ATOM OP34 OC2DP -0.90 ! \
|
|
! C14
|
|
! /
|
|
! /
|
|
! C12------C13
|
|
! /\
|
|
! H3 O3
|
|
! |
|
|
! (-)OP34--P3--OP33(-)
|
|
! |
|
|
! OP32(-)
|
|
BOND O3 P3 OP32 P3 OP33 P3 OP34 P3
|
|
!Thermalized IC
|
|
IC C15 C14 C13 O3 1.5364 112.47 -174.92 109.44 1.4102
|
|
IC C14 O3 *C13 H3 1.5323 109.44 -120.96 109.46 1.1223
|
|
IC C14 C13 O3 P3 1.5323 109.44 -84.54 127.66 1.5968
|
|
IC C13 O3 P3 OP32 1.4102 127.66 -174.21 102.94 1.5071
|
|
IC O3 OP32 *P3 OP33 1.5968 102.94 113.03 118.81 1.5471
|
|
IC O3 OP32 *P3 OP34 1.5968 102.94 -113.60 109.37 1.4811
|
|
|
|
PRES I4P1 -1.00 ! add PO4H at C4 of inositol
|
|
DELE ATOM HO4
|
|
GROUP
|
|
ATOM C14 CC3161 0.01 !
|
|
ATOM H4 HCA1 0.09 ! axial Hydrogen
|
|
ATOM O4 OC30P -0.62 !
|
|
ATOM P4 PC 1.50 !
|
|
ATOM OP42 OC312 -0.68 !
|
|
ATOM OP43 OC2DP -0.82 ! C16
|
|
ATOM OP44 OC2DP -0.82 ! \
|
|
ATOM H42 HCP1 0.34 ! C15
|
|
! /
|
|
! /
|
|
! C13-----C14
|
|
! /\
|
|
! H4 O4
|
|
! |
|
|
! (-)O44--P4--O43(-)
|
|
! |
|
|
! O42--H42
|
|
BOND O4 P4 OP42 P4 OP43 P4 OP44 P4 OP42 H42
|
|
!Thermalized IC
|
|
IC C16 C15 C14 O4 1.5364 112.47 -174.92 109.44 1.4102
|
|
IC C15 O4 *C14 H4 1.5323 109.44 -120.96 109.46 1.1223
|
|
IC C15 C14 O4 P4 1.5323 109.44 -84.54 127.66 1.5968
|
|
IC C14 O4 P4 OP42 1.4102 127.66 -174.21 102.94 1.5071
|
|
IC O4 OP42 *P4 OP43 1.5968 102.94 113.03 118.81 1.5471
|
|
IC O4 OP42 *P4 OP44 1.5968 102.94 -113.60 109.37 1.4811
|
|
IC O4 P4 OP42 H42 1.6634 92.04 17.38 110.00 0.9486
|
|
|
|
PRES I4P2 -2.00 ! add PO4 at C4 of inositol
|
|
DELE ATOM HO4
|
|
GROUP
|
|
ATOM C14 CC3161 -0.09 !
|
|
ATOM H4 HCA1 0.09 ! axial Hydrogen
|
|
ATOM O4 OC30P -0.40 !
|
|
ATOM P4 PC 1.10 !
|
|
ATOM OP42 OC2DP -0.90 !
|
|
ATOM OP43 OC2DP -0.90 ! C16
|
|
ATOM OP44 OC2DP -0.90 ! \
|
|
! C15
|
|
! /
|
|
! /
|
|
! C13-----C14
|
|
! /\
|
|
! H4 O4
|
|
! |
|
|
! (-)O44--P4--O43(-)
|
|
! |
|
|
! O42(-)
|
|
BOND O4 P4 OP42 P4 OP43 P4 OP44 P4
|
|
!Thermalized IC
|
|
IC C16 C15 C14 O4 1.5364 112.47 -174.92 109.44 1.4102
|
|
IC C15 O4 *C14 H4 1.5323 109.44 -120.96 109.46 1.1223
|
|
IC C15 C14 O4 P4 1.5323 109.44 -84.54 127.66 1.5968
|
|
IC C14 O4 P4 OP42 1.4102 127.66 -174.21 102.94 1.5071
|
|
IC O4 OP42 *P4 OP43 1.5968 102.94 113.03 118.81 1.5471
|
|
IC O4 OP42 *P4 OP44 1.5968 102.94 -113.60 109.37 1.4811
|
|
|
|
PRES I5P1 -1.00 ! add PO4H at C5 of inositol
|
|
DELE ATOM HO5
|
|
GROUP
|
|
ATOM C15 CC3161 0.01 !
|
|
ATOM H5 HCA1 0.09 ! axial Hydrogen
|
|
ATOM O5 OC30P -0.62 !
|
|
ATOM P5 PC 1.50 !
|
|
ATOM OP52 OC312 -0.68 !
|
|
ATOM OP53 OC2DP -0.82 ! C11
|
|
ATOM OP54 OC2DP -0.82 ! \
|
|
ATOM H52 HCP1 0.34 ! C16
|
|
! /
|
|
! /
|
|
! C14-----C15
|
|
! /\
|
|
! H5 O5
|
|
! |
|
|
! (-)OP54--P5--OP53(-)
|
|
! |
|
|
! OP52--H52
|
|
BOND O5 P5 OP52 P5 OP53 P5 OP54 P5 OP52 H52
|
|
!Thermalized IC
|
|
IC C11 C16 C16 O5 1.5364 112.47 -174.92 109.44 1.4102
|
|
IC C16 O5 *C15 H5 1.5323 109.44 -120.96 109.46 1.1223
|
|
IC C16 C15 O5 P5 1.5323 109.44 -84.54 127.66 1.5968
|
|
IC C14 O5 P5 OP52 1.4102 127.66 -174.21 102.94 1.5071
|
|
IC O5 OP52 *P5 OP53 1.5968 102.94 113.03 118.81 1.5471
|
|
IC O5 OP52 *P5 OP54 1.5968 102.94 -113.60 109.37 1.4811
|
|
IC O5 P5 OP52 H52 1.6634 92.04 17.38 110.00 0.9486
|
|
|
|
PRES I5P2 -2.00 ! add PO4 at C5 of inositol
|
|
DELE ATOM HO5
|
|
GROUP
|
|
ATOM C15 CC3161 -0.09 !
|
|
ATOM H5 HCA1 0.09 ! axial Hydrogen
|
|
ATOM O5 OC30P -0.40 !
|
|
ATOM P5 PC 1.10 !
|
|
ATOM OP52 OC2DP -0.90 !
|
|
ATOM OP53 OC2DP -0.90 ! C11
|
|
ATOM OP54 OC2DP -0.90 ! \
|
|
! C16
|
|
! /
|
|
! /
|
|
! C14-----C15
|
|
! /\
|
|
! H5 O5
|
|
! |
|
|
! (-)OP54--P5--OP53(-)
|
|
! |
|
|
! OP52(-)
|
|
BOND O5 P5 OP52 P5 OP53 P5 OP54 P5
|
|
!Thermalized IC
|
|
IC C11 C16 C16 O5 1.5364 112.47 -174.92 109.44 1.4102
|
|
IC C16 O5 *C15 H5 1.5323 109.44 -120.96 109.46 1.1223
|
|
IC C16 C15 O5 P5 1.5323 109.44 -84.54 127.66 1.5968
|
|
IC C14 O5 P5 OP52 1.4102 127.66 -174.21 102.94 1.5071
|
|
IC O5 OP52 *P5 OP53 1.5968 102.94 113.03 118.81 1.5471
|
|
IC O5 OP52 *P5 OP54 1.5968 102.94 -113.60 109.37 1.4811
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
!! PATCHES for Sulphates by Sairam !!!!!!!!!!!!
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
PRES 1ASUF -0.80 ! Sulfate at alpha C1 position
|
|
dele atom HO1
|
|
|
|
GROUP
|
|
ATOM C1 CC3162 0.01
|
|
ATOM H1 HCA1 0.09
|
|
ATOM O1 OC30P -0.28
|
|
ATOM S1 SC 1.33
|
|
ATOM OS12 OC2DP -0.65
|
|
ATOM OS13 OC2DP -0.65
|
|
ATOM OS14 OC2DP -0.65
|
|
|
|
BOND O1 S1 OS12 S1 OS13 S1 OS14 S1
|
|
|
|
IC C5 O5 C1 O1 1.4305 111.50 63.93 108.22 1.4352
|
|
IC O5 O1 *C1 H1 1.5613 108.22 -116.76 114.09 1.1193
|
|
IC O5 C1 O1 S1 1.5613 108.22 131.56 117.57 1.5527
|
|
IC C1 O1 S1 OS12 1.4352 117.57 177.25 104.11 1.4504
|
|
IC O1 OS12 *S1 OS13 1.5527 104.11 112.40 113.72 1.4529
|
|
IC O1 OS12 *S1 OS14 1.5527 104.11 -114.18 114.03 1.4500
|
|
|
|
PRES 1BSUF -0.80 ! Sulfate at beta C1 position
|
|
dele atom HO1
|
|
|
|
GROUP
|
|
ATOM C1 CC3162 0.01
|
|
ATOM H1 HCA1 0.09
|
|
ATOM O1 OC30P -0.28
|
|
ATOM S1 SC 1.33
|
|
ATOM OS12 OC2DP -0.65
|
|
ATOM OS13 OC2DP -0.65
|
|
ATOM OS14 OC2DP -0.65
|
|
|
|
BOND O1 S1 OS12 S1 OS13 S1 OS14 S1
|
|
|
|
IC C5 O5 C1 O1 1.4305 111.50 174.93 108.22 1.4352
|
|
IC O5 O1 *C1 H1 1.5613 108.22 116.76 114.09 1.1193
|
|
IC O5 C1 O1 S1 1.5613 108.22 131.56 117.57 1.5527
|
|
IC C1 O1 S1 OS12 1.4352 117.57 177.25 104.11 1.4504
|
|
IC O1 OS12 *S1 OS13 1.5527 104.11 112.40 113.72 1.4529
|
|
IC O1 OS12 *S1 OS14 1.5527 104.11 -114.18 114.03 1.4500
|
|
|
|
PRES 2ASUF -1.00 ! Sulfate at axial C2 position
|
|
dele atom HO2
|
|
|
|
GROUP
|
|
ATOM C2 CC3161 -0.19
|
|
ATOM H2 HCA1 0.09
|
|
ATOM O2 OC30P -0.28
|
|
ATOM S2 SC 1.33
|
|
ATOM OS22 OC2DP -0.65
|
|
ATOM OS23 OC2DP -0.65
|
|
ATOM OS24 OC2DP -0.65
|
|
|
|
BOND O2 S2 OS22 S2 OS23 S2 OS24 S2
|
|
|
|
IC O5 C1 C2 O2 1.4305 111.50 -60.93 108.22 1.4352
|
|
IC C1 O2 *C2 H2 1.5613 108.22 116.76 114.09 1.1193
|
|
IC C1 C2 O2 S2 1.5613 108.22 131.56 117.57 1.5527
|
|
IC C2 O2 S2 OS22 1.4352 117.57 177.25 104.11 1.4504
|
|
IC O2 OS22 *S2 OS23 1.5527 104.11 112.40 113.72 1.4529
|
|
IC O2 OS22 *S2 OS24 1.5527 104.11 -114.18 114.03 1.4500
|
|
|
|
PRES 2BSUF -1.00 ! Sulfate at equitorial C2 position
|
|
dele atom HO2
|
|
|
|
GROUP
|
|
ATOM C2 CC3161 -0.19
|
|
ATOM H2 HCA1 0.09
|
|
ATOM O2 OC30P -0.28
|
|
ATOM S2 SC 1.33
|
|
ATOM OS22 OC2DP -0.65
|
|
ATOM OS23 OC2DP -0.65
|
|
ATOM OS24 OC2DP -0.65
|
|
|
|
BOND O2 S2 OS22 S2 OS23 S2 OS24 S2
|
|
|
|
IC O5 C1 C2 O2 1.4305 111.50 -170.93 108.22 1.4352
|
|
IC C1 O2 *C2 H2 1.5613 108.22 -116.76 114.09 1.1193
|
|
IC C1 C2 O2 S2 1.5613 108.22 131.56 117.57 1.5527
|
|
IC C2 O2 S2 OS22 1.4352 117.57 177.25 104.11 1.4504
|
|
IC O2 OS22 *S2 OS23 1.5527 104.11 112.40 113.72 1.4529
|
|
IC O2 OS22 *S2 OS24 1.5527 104.11 -114.18 114.03 1.4500
|
|
|
|
PRES 3ASUF -1.00 ! Sulfate at axial C3 position
|
|
dele atom HO3
|
|
|
|
GROUP
|
|
ATOM C3 CC3161 -0.19
|
|
ATOM H3 HCA1 0.09
|
|
ATOM O3 OC30P -0.28
|
|
ATOM S3 SC 1.33
|
|
ATOM OS32 OC2DP -0.65
|
|
ATOM OS33 OC2DP -0.65
|
|
ATOM OS34 OC2DP -0.65
|
|
|
|
BOND O3 S3 OS32 S3 OS33 S3 OS34 S3
|
|
|
|
IC C1 C2 C3 O3 1.5413 114.47 71.07 109.68 1.4364
|
|
IC C2 O3 *C3 H3 1.5146 109.68 -119.48 114.05 1.1261
|
|
IC C2 C3 O3 S3 1.5146 109.68 125.46 115.96 1.5805
|
|
IC C3 O3 S3 OS32 1.4364 115.96 176.98 104.32 1.4471
|
|
IC O3 OS32 *S3 OS33 1.5805 104.32 111.57 114.64 1.4516
|
|
IC O3 OS32 *S3 OS34 1.5805 104.32 -111.89 114.79 1.4496
|
|
|
|
PRES 3BSUF -1.00 ! Sulfate at equitorial C3 position
|
|
dele atom HO3
|
|
|
|
GROUP
|
|
ATOM C3 CC3161 -0.19
|
|
ATOM H3 HCA1 0.09
|
|
ATOM O3 OC30P -0.28
|
|
ATOM S3 SC 1.33
|
|
ATOM OS32 OC2DP -0.65
|
|
ATOM OS33 OC2DP -0.65
|
|
ATOM OS34 OC2DP -0.65
|
|
|
|
BOND O3 S3 OS32 S3 OS33 S3 OS34 S3
|
|
|
|
IC C1 C2 C3 O3 1.5397 112.35 179.14 111.07 1.4293
|
|
IC C2 O3 *C3 H3 1.5217 111.07 115.81 106.51 1.1190
|
|
IC C2 C3 O3 S3 1.5217 111.07 88.75 123.02 1.5789
|
|
IC C3 O3 S3 OS32 1.4293 123.02 -165.25 103.14 1.4482
|
|
IC O3 OS32 *S3 OS33 1.5789 103.14 111.60 114.04 1.4527
|
|
IC O3 OS32 *S3 OS34 1.5789 103.14 -114.44 114.19 1.4494
|
|
|
|
|
|
PRES 4ASUF -1.00 ! Sulfate at axial C4 position
|
|
dele atom HO4
|
|
|
|
GROUP
|
|
ATOM C4 CC3161 -0.19
|
|
ATOM H4 HCA1 0.09
|
|
ATOM O4 OC30P -0.28
|
|
ATOM S4 SC 1.33
|
|
ATOM OS42 OC2DP -0.65
|
|
ATOM OS43 OC2DP -0.65
|
|
ATOM OS44 OC2DP -0.65
|
|
|
|
BOND O4 S4 OS42 S4 OS43 S4 OS44 S4
|
|
|
|
IC C2 C3 C4 O4 1.5156 110.32 -64.72 111.35 1.4312
|
|
IC C3 O4 *C4 H4 1.5118 111.35 122.25 113.81 1.1233
|
|
IC C3 C4 O4 S4 1.5118 111.35 -108.94 116.63 1.5860
|
|
IC C4 O4 S4 OS42 1.4312 116.63 -179.91 103.62 1.4478
|
|
IC O4 OS42 *S4 OS43 1.5860 103.62 111.53 114.38 1.4512
|
|
IC O4 OS42 *S4 OS44 1.5860 103.62 -113.15 114.60 1.4494
|
|
|
|
|
|
PRES 4BSUF -1.00 ! Sulfate at equitorial C4 position
|
|
dele atom HO4
|
|
|
|
GROUP
|
|
ATOM C4 CC3161 -0.19
|
|
ATOM H4 HCA1 0.09
|
|
ATOM O4 OC30P -0.28
|
|
ATOM S4 SC 1.33
|
|
ATOM OS42 OC2DP -0.65
|
|
ATOM OS43 OC2DP -0.65
|
|
ATOM OS44 OC2DP -0.65
|
|
|
|
BOND O4 S4 OS42 S4 OS43 S4 OS44 S4
|
|
|
|
IC C2 C3 C4 O4 1.5146 109.17 170.97 110.74 1.4309
|
|
IC C3 O4 *C4 H4 1.5121 110.74 -123.52 114.80 1.1229
|
|
IC C3 C4 O4 S4 1.5121 110.74 110.03 115.71 1.5894
|
|
IC C4 O4 S4 OS42 1.4309 115.71 -178.78 103.74 1.4477
|
|
IC O4 OS42 *S4 OS43 1.5894 103.74 113.11 114.55 1.4496
|
|
IC O4 OS42 *S4 OS44 1.5894 103.74 -111.86 114.39 1.4516
|
|
|
|
PRES 6TSUF -1.00 ! Sulfate at C6
|
|
dele atom HO6
|
|
|
|
GROUP
|
|
ATOM C6 CC321 -0.28
|
|
ATOM H61 HCA2 0.09
|
|
ATOM H62 HCA2 0.09
|
|
ATOM O6 OC30P -0.28
|
|
ATOM S6 SC 1.33
|
|
ATOM OS62 OC2DP -0.65
|
|
ATOM OS63 OC2DP -0.65
|
|
ATOM OS64 OC2DP -0.65
|
|
|
|
BOND O6 S6 OS62 S6 OS63 S6 OS64 S6
|
|
|
|
IC O5 C5 C6 O6 1.4383 108.81 76.01 109.30 1.4275
|
|
IC C5 O6 *C6 H61 1.5222 109.30 120.33 111.18 1.1156
|
|
IC C5 O6 *C6 H62 1.5222 109.30 -118.94 111.25 1.1168
|
|
IC C5 C6 O6 S6 1.5222 109.30 169.79 115.83 1.5647
|
|
IC C6 O6 S6 OS62 1.4275 115.83 177.39 103.52 1.4539
|
|
IC O6 OS62 *S6 OS63 1.5647 103.52 114.97 113.22 1.4527
|
|
IC O6 OS62 *S6 OS64 1.5647 103.52 -113.66 112.94 1.4539
|
|
|
|
|
|
!adapted from 16bb; used for linkage btw A-sialic acid and other carbohydrate; mjyang
|
|
PRES SA26AT -0.08 ! (i)2->6(i-1) equatorial at C2 and equatorial at C6
|
|
dele atom 1HO6
|
|
dele atom 2HO2
|
|
dele atom 2O2
|
|
ATOM 1C6 CC321 0.00 !
|
|
ATOM 1O6 OC301 -0.36 !
|
|
ATOM 2C2 CC3062 0.28 !
|
|
BOND 1O6 2C2
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C5 1C6 1O6 2C2 1.5616 106.87 168.41 113.93 1.3902 ! PSI
|
|
IC 1C6 1O6 2C2 2O6 1.4311 113.73 51.33 111.43 1.4110 ! PHI
|
|
IC 1O6 2O6 *2C2 2C3 1.3903 111.37 -109.05 109.11 1.5313
|
|
|
|
PRES SA28AA 0.01 ! disialic acid, (i)2->8(i-1) equatorial at C2 and equatorial at C8
|
|
dele atom 1HO8
|
|
dele atom 2HO2
|
|
dele atom 2O2
|
|
|
|
ATOM 1C8 CC312 -0.04 !
|
|
ATOM 1O8 OC301 -0.40 !
|
|
ATOM 2C2 CC3062 0.45 !
|
|
|
|
BOND 1O8 2C2
|
|
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C9 1C8 1O8 2C2 1.5146 103.91 -48.41 117.34 1.4702
|
|
IC 1C8 1O8 2C2 2O6 1.4260 117.34 61.49 115.50 1.4426
|
|
IC 1O8 2O6 *2C2 2C3 1.4702 115.51 -105.69 112.31 1.4361
|
|
|
|
PRES SA29AT -0.08 ! disialic acid, (i)2->9(i-1) equatorial at C2 and equatorial at C9
|
|
dele atom 1HO9
|
|
dele atom 2HO2
|
|
dele atom 2O2
|
|
|
|
ATOM 1C9 CC322 -0.01 !
|
|
ATOM 1O9 OC301 -0.31 !
|
|
ATOM 2C2 CC3062 0.24 !
|
|
|
|
BOND 1O9 2C2
|
|
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC 1C8 1C9 1O9 2C2 1.5545 107.23 140.02 114.75 1.4706
|
|
IC 1C9 1O9 2C2 2O6 1.4260 114.75 65.13 104.87 1.4426
|
|
IC 1O9 2O6 *2C2 2C3 1.4711 104.89 -105.41 110.31 1.4709
|
|
|
|
PRES OB2AC -0.09 ! patch for O-acetyl on ABEQ-like residue at C2
|
|
delete ATOM HO2
|
|
!
|
|
ATOM C2 CC3161 0.17 !
|
|
ATOM O2 OC301 -0.49 !
|
|
ATOM CA2 CC2O5 0.90 !
|
|
ATOM OA2 OC2D1 -0.63 !
|
|
ATOM CB2 CC331 -0.31 !
|
|
ATOM HB1 HCA3 0.09 !
|
|
ATOM HB2 HCA3 0.09 !
|
|
ATOM HB3 HCA3 0.09 !
|
|
!
|
|
BOND O2 CA2 CA2 OA2 CA2 CB2 CB2 HB1 CB2 HB2
|
|
BOND CB2 HB3
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 O2 CA2 1.5226 115.23 -42.41 115.36 1.4300
|
|
IC C3 C2 O2 CA2 1.4987 113.76 52.52 122.34 1.4300
|
|
IC C2 O2 CA2 OA2 1.4235 122.34 -8.29 128.77 1.2584
|
|
IC C2 O2 CA2 CB2 1.4235 122.34 179.59 107.44 1.5400
|
|
IC O2 CA2 CB2 HB1 1.4300 107.44 75.77 109.47 1.0700
|
|
IC O2 CA2 CB2 HB2 1.4300 107.44 -164.22 109.47 1.0700
|
|
IC O2 CA2 CB2 HB3 1.4300 107.44 -44.22 109.47 1.0700
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
PRES OR2AC -0.09 ! patch for O-acetyl for ARHM-like residue at C2
|
|
delete ATOM HO2
|
|
!
|
|
ATOM C2 CC3161 0.17 !
|
|
ATOM O2 OC301 -0.49 !
|
|
ATOM CA2 CC2O5 0.90 !
|
|
ATOM OA2 OC2D1 -0.63 !
|
|
ATOM CB2 CC331 -0.31 !
|
|
ATOM HB1 HCA3 0.09 !
|
|
ATOM HB2 HCA3 0.09 !
|
|
ATOM HB3 HCA3 0.09 !
|
|
!
|
|
BOND O2 CA2 CA2 OA2 CA2 CB2 CB2 HB1 CB2 HB2
|
|
BOND CB2 HB3
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC C1 C2 O2 CA2 1.4844 109.67 157.83 107.43 1.4300
|
|
IC C3 C2 O2 CA2 1.4987 113.76 52.52 122.34 1.4300
|
|
IC C2 O2 CA2 OA2 1.4235 122.34 -8.29 128.77 1.2584
|
|
IC C2 O2 CA2 CB2 1.4235 122.34 179.59 107.44 1.5400
|
|
IC O2 CA2 CB2 HB1 1.4300 107.44 75.77 109.47 1.0700
|
|
IC O2 CA2 CB2 HB2 1.4300 107.44 -164.22 109.47 1.0700
|
|
IC O2 CA2 CB2 HB3 1.4300 107.44 -44.22 109.47 1.0700
|
|
PATC FIRS NONE LAST NONE
|
|
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
!! Patches for Sulfamate by Wenbo !!!
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
PRES SUFMA -1.00 ! Sulfamate patch to C2 Axial (GLC), xxwy
|
|
dele atom HO2
|
|
dele atom O2
|
|
GROUP
|
|
ATOM C2 CC3161 0.10 !
|
|
ATOM H2 HCA1 0.09 ! H2-C2---
|
|
ATOM S2 SC 1.11 ! |
|
|
ATOM OS22 OC2DP -0.64 ! N-HN
|
|
ATOM OS23 OC2DP -0.64 ! |
|
|
ATOM OS24 OC2DP -0.64 ! OS23--S2--OS24
|
|
ATOM N NC311 -0.73 ! |
|
|
ATOM HN HCP1 0.35 ! OS22
|
|
!
|
|
BOND C2 N S2 OS22 S2 OS23 S2 OS24 S2 N N HN
|
|
!
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O5 C1 C2 N 1.4410 114.05 -60.00 114.93 1.5109
|
|
IC C1 N *C2 H2 2.6009 33.28 116.74 115.52 1.1112
|
|
IC C1 C2 N S2 1.5738 114.93 240.00 120.35 1.5793
|
|
IC C2 S2 *N HN 2.6812 29.10 -125.97 104.18 1.0300
|
|
IC C2 N S2 OS22 1.5109 120.35 -58.37 106.61 1.4455
|
|
IC N OS22 *S2 OS23 2.4267 38.58 108.63 109.00 1.4111
|
|
IC N OS22 *S2 OS24 2.4267 38.58 -115.20 116.51 1.4439
|
|
|
|
PRES SUFMB -1.00 ! Sulfamate patch to C2 Equatorial (GLC), xxwy
|
|
dele atom HO2
|
|
dele atom O2
|
|
GROUP
|
|
ATOM C2 CC3161 0.10 !
|
|
ATOM H2 HCA1 0.09 ! H2-C2---
|
|
ATOM S2 SC 1.11 ! |
|
|
ATOM OS22 OC2DP -0.64 ! N-HN
|
|
ATOM OS23 OC2DP -0.64 ! |
|
|
ATOM OS24 OC2DP -0.64 ! OS23--S2--OS24
|
|
ATOM N NC311 -0.73 ! |
|
|
ATOM HN HCP1 0.35 ! OS22
|
|
!
|
|
BOND C2 N S2 OS22 S2 OS23 S2 OS24 S2 N N HN
|
|
!
|
|
! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL)
|
|
IC O5 C1 C2 N 1.4410 114.05 175.98 114.93 1.5109
|
|
IC C1 N *C2 H2 2.6009 33.28 -116.74 115.52 1.1112
|
|
IC C1 C2 N S2 1.5738 114.93 105.94 120.35 1.5793
|
|
IC C2 S2 *N HN 2.6812 29.10 -125.97 104.18 1.0300
|
|
IC C2 N S2 OS22 1.5109 120.35 -58.37 106.61 1.4455
|
|
IC N OS22 *S2 OS23 2.4267 38.58 108.63 109.00 1.4111
|
|
IC N OS22 *S2 OS24 2.4267 38.58 -115.20 116.51 1.4439
|
|
|
|
END
|
|
|