* $Id: par_all36_carb.prm,v 1.2 2015/04/20 16:59:10 ryanmcgreevy Exp $ *>>>>>>>>>>>> All-hydrogen parameters used in the <<<<<<<<<<<<<<<< *>>>>> development of the CHARMM carbohydrate force field<<<<<<<< *>>>>>>>>>>>>>>>>>>>>>>>>> June 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< *>>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<< *>>>>>>>>>> via the CHARMM web site: www.charmm.org <<<<<<<<<<<<<< *>>>>>>>>>>>>>>> parameter set discussion forum <<<<<<<<<<<<<<<<<< * ! please reference the following: ! pyranose monosaccharides !Guvench, O., Greene, S.N., Kamath, G., Brady, J.W., Venable, R.M., !Pastor, R.W., MacKerell, Jr., A.D. "Additive empirical force field for !hexopyranose monosaccharides," Journal of Computational Chemistry, 29: !2543-2564, 2008. PMID: 18470966 ! linear sugars, sugar alcohols, and inositol !Hatcher, E., Guvench, O., and MacKerell, Jr., A.D. "CHARMM Additive !All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates !and Inositol," Journal of Chemical Theory and Computation, 5: !1315-1327, 2009, DOI: 10.1021/ct9000608. ! hexopyranose glycosidic linkages !Guvench, O., Hatcher, E. R., Venable, R. M., Pastor, R. W., MacKerell, Jr., !A. D. "Additive Empirical CHARMM Force Field for glycosyl linked !hexopyranoses," Journal of Chemical Theory and Computation, 5, !2353-2370, 2009, DOI: 10.1021/ct900242e ! furanose monosaccharides !Hatcher, E. R.; Guvench, O. and MacKerell, Jr., A.D. !"CHARMM Additive All-Atom Force Field for Aldopentofuranose ! Carbohydrates and Fructofuranose." Journal of Physical Chemistry B. ! 113:12466-76, 2009, PMID: 19694450 ! glycosidic linkages involving furanoses !Raman, E. P., Guvench, O., MacKerell, Jr., A.D., "CHARMM Additive All-Atom !Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses," !Journal of Physical Chemistry B, 114: 12981-12994, 2010, PMID: 20845956 ! carbohydrate derivatives and glycosidic linkages for glycoproteins !Guvench, O.; Mallajosyula, S. S.; Raman, E. P.; Hatcher, E. R.; !Vanommeslaeghe, K.; Foster, T. J.; Jamison, F. W. and MacKerell, Jr., A.D., !"CHARMM additive all-atom force field for carbohydrate derivatives and its !utility in polysaccharide and carbohydrate-protein modeling," !Journal of Chemical Theory and Computation 2011 7 (10), 3162-3180 !O-glycan linkages !Mallajosyula, S. S. and MacKerell, Jr., A.D., "Influence of Solvent and !Intramolecular Hydrogen Bonding on the Conformational Properties of O-Linked !Glycopeptides," !The Journal of Physical Chemistry B 2011 115 (38), 11215-11229. ! Phosphates and sulfates ! Mallajosyula, S. S.; Guvench, O; Hatcher E. R. and MacKerell, Jr., A.D., ! "CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates" ! Journal of Chemical Theory and Computation 2012 8 (2), 759-776. ! adm: Alex MacKerell ! sng: Shannon Greene ! og: Olgun Guvench ! erh: Elizabeth Hatcher ! rmv: Rick Venable ! viv: Igor Vorobyov ! pram: E.Prabhu Raman ! sai: Sairam S. Mallajosyula ! par22: par_all22_prot.inp ! par27: par_all27_lipid.prm ! par35: par_all35_ethers.prm ATOMS ! tip3p water !MASS 1 HCTIP3 1.00800 ! TIP3P water hydrogen !MASS 2 OCTIP3 15.99940 ! TIP3P water oxygen ! C6H12O6 pyranose monosaccharide atom types MASS 171 CC301 12.01100 ! aliphatic C, no H's MASS 172 CC311 12.01100 ! generic acyclic CH carbon MASS 173 CC312 12.01100 ! CH carbon in linear polyols MASS 174 CC3161 12.01100 ! C2, C3, C4 CH bound to OH MASS 175 CC3162 12.01100 ! C1 (anomeric) CH bound to OH MASS 176 CC3163 12.01100 ! C5 CH bound to exocylic CH2OH MASS 177 CC321 12.01100 ! generic acyclic CH2 carbon (hexopyranose C6) MASS 178 CC322 12.01100 ! CH2 carbon in linear polyols erh MASS 179 CC3263 12.01100 ! C5 in xylose MASS 180 CC331 12.01100 ! generic acyclic CH3 carbon (xyl C6, glcna/galna CT) MASS 181 CC2O1 12.01100 ! sp2 carbon in amides, aldoses MASS 182 CC2O2 12.01100 ! sp2 carbon in carboxylates MASS 183 CC2O3 12.01100 ! sp2 carbon in acetone, ketoses MASS 184 CC2O4 12.01100 ! c22 CD MASS 185 HCA1 1.00800 ! aliphatic proton, CH MASS 186 HCA2 1.00800 ! aliphatic proton, CH2 MASS 187 HCA3 1.00800 ! aliphatic proton, CH3 MASS 188 HCP1 1.00800 ! polar H MASS 189 HCR1 1.00800 ! c22 HR1 MASS 191 OC311 15.99940 ! hydroxyl oxygen MASS 192 OC3C61 15.99940 ! ether in six membered ring MASS 193 OC301 15.99940 ! generic linear ether MASS 194 OC302 15.99940 ! linear ether in 1-1 glycosidic linkage MASS 195 OC2D1 15.99940 ! sp2 oxygen in amides, aldoses MASS 196 OC2D2 15.99940 ! sp2 oxygen in carboxylates MASS 197 OC2D3 15.99940 ! sp2 oxygen in acetone, ketoses MASS 198 OC2D4 15.99940 ! par22 O MASS 200 NC2D1 14.00700 ! peptide, NMA, IPAA nitrogen (C=NHR) ! model compound atom types MASS 201 CC321C 12.01100 ! cyclohexane, thp CH2 MASS 202 HCA3M 1.00800 ! alcohol aliphatic proton, CH3 MASS 203 HCP1M 1.00800 ! EGLY hydroxyl H MASS 204 OC311M 15.99940 ! MEOH, ETOH, PRO2, EGLY hydroxyl O MASS 205 CC321D 12.01100 ! cyclohexane, thp CH2 model for 1-1 linkage MASS 206 CC311C 12.01100 ! patch C1 in model compound MASS 207 CC311D 12.01100 ! patch C1 in model compound ! THF atom types MASS 208 OC3C5M 15.99940 ! thf ring oxygen MASS 209 CC322C 12.01100 ! cyclopentane, thf CH2 MASS 210 HCA2C2 1.00800 ! cyclopentane, thp aliphatic proton, CH2 MASS 211 CC312C 12.01100 ! tf2m CH1 MASS 212 HCA1C2 1.00800 ! tf2m aliphatic proton, CH1 ! Furanose atom types; erh 10/24/07 MASS 213 OC3C51 15.99940 ! furan ring oxygen MASS 214 CC3152 12.01100 ! furan ring carbon MASS 215 CC3153 12.01100 ! furan ring carbon MASS 216 CC3251 12.01100 ! furan ring carbon; C2 deoxy MASS 217 CC3151 12.01100 ! furan ring carbon MASS 218 CC3051 12.01100 ! furan ring carbon; C2 fructose ! pyranose derivatives MASS 219 CC3062 12.01100 ! C2 on NE5AC MASS 220 CC3261 12.01100 ! C3 on NE5AC !dummy atom !MASS 99 DUM 1.00800 H ! dummy atom !Added by sai for modelling phosphate MASS 221 OC312 15.99940 ! OH in PO3H (phosphate) || OHL in top_all27_lipid.rtf MASS 222 OC30P 15.99940 ! ester O in PO3H (phosphate) || OSL in top_all27_lipid.rtf MASS 223 OC2DP 15.99940 ! =0 in P03H (phosphate) || O2L in top_all27_lipid.rtf MASS 224 PC 30.97400 ! phosphorus || PL in top_all27_lipid.rtf MASS 225 SC 32.06000 ! Sulfate sulfur !pram, furanosyl linkages MASS 226 CC312D 12.01100 ! from CC322C; THF anomeric carbon MASS 227 OC303 15.99940 ! from OC301; linear ether in P1->F3 pyranose-furanose glycosidic linkage BONDS !V(bond) = Kb(b - b0)**2 !Kb: kcal/mole/A**2 !b0: A ! ! atom types Kb b0 ! ! aldose, ketose, new!!!!! adm, 11/08 OC2D3 CC2O3 700.00 1.215 ! ketone MP2/6-31g*, CSD geometry CC2O3 CC331 330.00 1.500 ! ketone MP2/6-31g*, CSD geometry CC2O3 CC312 330.00 1.500 ! ketone CC2O3 CC322 330.00 1.500 ! ketone OC2D4 CC2O4 700.00 1.215 ! acetaldehyde, adm HCR1 CC2O4 330.00 1.110 ! acetaldehyde, adm CC2O4 CC331 250.00 1.500 ! acetaldehyde, adm CC2O4 CC312 250.00 1.500 ! acetaldehyde, adm ! monosaccharide CC CC311 CC311 222.50 1.500 ! par22 CT1 CT1 CC312 CC312 222.50 1.485 ! adm 11/08, glycerol CC3161 CC3163 222.50 1.500 ! par22 CT1 CT1 CC3161 CC3263 222.50 1.500 ! CC3161 CC3163 og xtal xylose CC312 CC322 222.50 1.485 ! adm 11/08, glycerol CC301 CC331 222.50 1.538 ! genff CG301 CG331 CC311 CC321 222.50 1.538 ! par22 CT2 CT1 CC311 CC331 222.50 1.538 ! par22 CT3 CT1 CC331 CC3163 222.50 1.538 ! par22 CT3 CT1 og xtal alfuco CC3161 CC3161 222.50 1.480 ! sng qm and crystal analysis CC3261 CC3161 222.50 1.480 ! from CC3161 CC3161 CC3161 CC3162 222.50 1.480 ! sng qm and crystal analysis CC3261 CC3062 222.50 1.515 ! og xtal kemyac CC321 CC3163 222.50 1.490 ! sng qm and crystal analysis CC312 CC3163 222.50 1.490 ! from CC321 CC3163 CC301 CC2O2 200.00 1.522 ! par22 CT1 CC CC311 CC2O2 200.00 1.522 ! par22 CT1 CC CC3163 CC2O2 200.00 1.480 ! og xtal CC3062 CC2O2 200.00 1.480 ! og xtal CC2O1 CC331 250.00 1.520 ! og ipaa and xtal acglua11 agalam10 nacman10 ! model compound CC CC321 CC331 222.50 1.528 ! par22 CT3 CT2 CC321 CC321 222.50 1.530 ! par22 CT2 CT2 CC321C CC321C 222.50 1.530 ! par22 CT2 CT2 CC321C CC321D 222.50 1.530 ! par22 CT2 CT2 CC321C CC311C 222.50 1.538 ! par22 CT2 CT1 CC321 CC311C 222.50 1.490 ! from CC321 CC3163 CC321C CC311D 222.50 1.538 ! par22 CT2 CT1 CC321D CC311C 222.50 1.538 ! par22 CT2 CT1 CC321 CC2O2 200.00 1.522 ! par22 CT2 CC ! CO ! hydroxyls CC3161 OC311 410.00 1.410 ! og crystal analysis CC3162 OC311 428.00 1.400 ! og crystal analysis CC3062 OC311 428.00 1.400 ! from CC3162 OC311 CC301 OC311 428.00 1.420 ! par22 OH1 CT1 CC311 OC311 428.00 1.420 ! par22 OH1 CT1 CC312 OC311 400.00 1.420 ! adm 11/08, glycerol CC311 OC311M 428.00 1.420 ! par22 OH1 CT1 CC321 OC311 428.00 1.420 ! par22 OH1 CT2 CC321 OC311M 428.00 1.420 ! par22 OH1 CT2 CC331 OC311M 428.00 1.420 ! par22 OH1 CT3 CC322 OC311 400.00 1.420 ! adm 11/08, glycerol ! sp2 CC2O1 OC2D1 620.00 1.230 ! par22 O C CC2O2 OC2D2 525.00 1.260 ! par22 OC CC ! ethers CC301 OC301 360.00 1.415 ! par35 CC32A OC30A CC311 OC301 360.00 1.415 ! par35 CC32A OC30A CC321 OC301 360.00 1.415 ! par35 CC32A OC30A CC331 OC301 360.00 1.415 ! par35 CC33A OC30A CC311D OC301 360.00 1.395 ! og disac model compounds 2 and 3 CC3162 OC301 360.00 1.395 ! og disac model compounds 2 3 og/rmv crystals CC3062 OC301 360.00 1.395 ! from CC3162 OC301 CC311D OC302 360.00 1.415 ! og disac model compounds 4 5 6 CC3162 OC302 360.00 1.415 ! og disac model comps 4 5 6 og/rmv crystals CC311C OC301 360.00 1.435 ! og disac model compounds 7 8 9 and 10 CC3161 OC301 360.00 1.415 ! og/rmv disac crystals ! pyran ring ethers CC321D OC3C61 360.00 1.415 ! par34 CC326A OC30A CC311D OC3C61 360.00 1.415 ! par34 CC326A OC30A CC3162 OC3C61 360.00 1.425 ! og crystal analysis CC3062 OC3C61 360.00 1.425 ! from CC3162 OC3C61 CC321C OC3C61 360.00 1.415 ! par34 CC326A OC30A CC311C OC3C61 360.00 1.415 ! par34 CC326A OC30A CC3163 OC3C61 360.00 1.425 ! sng qm and crystal analysis CC3263 OC3C61 360.00 1.425 ! CC3263 OC3C61 og xylose xtal ok ! CN NC2D1 CC311 320.00 1.430 ! par22 NH1 CT1 NC2D1 CC3161 320.00 1.430 ! par22 NH1 CT1 NC2D1 CC331 320.00 1.430 ! par22 NH1 CT3 NC2D1 CC2O1 370.00 1.345 ! par22 NH1 C ! CH CC311 HCA1 309.00 1.111 ! par22 HA CT1 CC312 HCA1 309.00 1.111 ! par22 HA CT1 CC3161 HCA1 309.00 1.111 ! par22 HA CT1 CC3162 HCA1 309.00 1.111 ! par22 HA CT1 CC3163 HCA1 309.00 1.111 ! par22 HA CT1 CC311C HCA1 309.00 1.111 ! par22 HA CT1 CC311D HCA1 309.00 1.111 ! par22 HA CT1 CC321 HCA2 309.00 1.111 ! par22 HA CT2 CC322 HCA2 309.00 1.111 ! par22 HA CT2 CC3263 HCA2 309.00 1.111 ! par22 HA CT2 CC331 HCA3 322.00 1.111 ! par22 HA CT3 CC321C HCA2 309.00 1.111 ! par22 HA CT2 CC321D HCA2 309.00 1.111 ! par22 HA CT2 CC3261 HCA2 309.00 1.111 ! par22 HA CT2 ! OH OC311 HCP1 545.00 0.960 ! par22 OH1 H OC311M HCP1 545.00 0.960 ! par22 OH1 H OC311M HCP1M 545.00 0.960 ! par22 OH1 H ! NH NC2D1 HCP1 440.00 0.997 ! par22 NH1 H ! THF parameters for furanoses; viv, added by erh CC322C OC3C5M 350.00 1.425 ! par34 CC325B OC305A CC322C CC322C 195.00 1.518 ! par34 CC325B CC325B CC322C HCA2C2 307.00 1.100 ! par34 CC325B HCA25A ! THF w/methyl for furanoses; viv, ! erh added and corrected for atom type, giving better pure solvent results 7/08 CC312C CC331 222.50 1.528 ! par34 CC325B CC33A CC312C OC3C5M 350.00 1.425 ! par34 CC325B OC305A CC312C CC322C 195.00 1.518 ! par34 CC325B CC325B CC312C HCA1C2 307.00 1.100 ! par34 CC325B HCA25A ! OMe-THF param for omef patch CC312C OC301 360.00 1.395 ! erh xtal analysis on disac !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! monosaccharide furanoses; erh modified 10/25/07!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! CO OC3C51 CC3152 350.00 1.425 ! par34 CC325B OC305A OC3C51 CC3051 350.00 1.425 ! par34 CC325B OC305A OC3C51 CC3153 350.00 1.425 ! par34 CC325B OC305A OC311 CC3152 428.00 1.395 ! erh crystal analysis on furanose 3/09 OC311 CC3051 428.00 1.395 ! erh crystal analysis on furanose 3/09 OC311 CC3151 410.00 1.395 ! erh crystal analysis on furanose 3/09 ! CH CC3152 HCA1 309.00 1.111 ! par22 HA CT1 CC3251 HCA2 307.00 1.100 ! par_carb CC322C HCA2C2 CC3151 HCA1 309.00 1.111 ! par22 HA CT1 CC3153 HCA1 309.00 1.111 ! par22 HA CT1 ! CC CC3152 CC3251 195.00 1.508 ! erh crystal analysis on furanose 3/09 CC3051 CC3251 195.00 1.508 ! erh crystal analysis on furanose 3/09 CC3251 CC3151 195.00 1.508 ! erh crystal analysis on furanose 3/09 CC3151 CC3153 195.00 1.508 ! erh crystal analysis on furanose 3/09 CC3151 CC3152 195.00 1.508 ! erh crystal analysis on furanose 3/09 CC3151 CC3051 195.00 1.508 ! erh crystal analysis on furanose 3/09 CC3151 CC3151 195.00 1.508 ! erh crystal analysis on furanose 3/09 CC3153 CC321 222.50 1.490 ! par_carb CC321 CC3163 (sng qm/crystal mod); erh 2/09 CC3051 CC321 222.50 1.490 ! par_carb CC321 CC3163 (sng qm/crystal mod); erh 2/09 ! OMe-furanose param for fomea/b patch CC3152 OC301 360.00 1.395 ! erh xtal analysis on disac !*******************end of furanoses************************************ !Added by sai for modelling phosphate CC321D CC311D 222.50 1.538 ! par22 CT2 CT1 CC311D CC311D 222.50 1.538 ! par22 CT2 CT1 CC3161 OC30P 360.00 1.425 ! CC311D OC30P 360.00 1.425 ! CC3162 OC30P 360.00 1.425 ! CC321 OC30P 360.00 1.452 ! OC30P PC 270.0 1.675 ! OC2DP PC 580.0 1.525 ! OC312 PC 237.0 1.61 ! OC312 HCP1 545.0 0.960 ! SC OC2DP 540.0 1.448 ! methylsulfate SC OC30P 250.0 1.610 ! methylsulfate !*******************end of phosphates*********************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! pyranose/furanose-furanose linkages, pram !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !model compounds CC312D OC301 360.00 1.395 ! OMe-THF CC312C OC301 CC312D OC3C5M 350.00 1.425 ! OMe-THF CC312C OC3C5M CC312D CC322C 195.00 1.518 ! THF w/me CC312C CC322C CC312D HCA1 307.00 1.100 ! THF w/me CC312C HCA1C2 CC312D OC302 360.00 1.425 ! pram, modified (from OMe-THF) to match model comp 1(raman et al.) QM minima geometry and SUCROS04 crystal CC312C HCA1 307.00 1.100 ! THF w/me CC312C HCA1C2 CC312C CC321 222.50 1.500 ! pram, modified 12/26/2010 (from THF w/me) to match model comp 2(raman et al.) QM minima geometry CC331 OC303 360.00 1.415 ! Ome-THF CC331 OC301 CC312C OC303 360.00 1.425 ! pram, modified (from OMe-THF) to match model comp 3(raman et al.) QM minima geometry CC311D OC303 360.00 1.395 ! CC311D OC301 !full sugars CC3051 OC302 360.00 1.425 ! CC312D OC301 - model compound 1 (raman et. al.), crystal analysis CC3162 OC303 360.00 1.395 ! CC311D OC303 - model compound 3 (raman et. al.) OC303 CC3151 360.00 1.425 ! CC312C OC303 - model compound 3 (raman et. al.) OC301 CC3051 360.00 1.395 ! CC312C OC301 - Ome-THF !*******************end of pyranose-fruanose**************************** ! Original TIP3P water parameters !HCTIP3 HCTIP3 0.00 1.5139 ! TIPS3P GEOMETRY (FOR SHAKE/W PARAM) !OCTIP3 HCTIP3 450.00 0.9572 ! TIPS3P GEOMETRY !****************** ANGLES ************ ANGLES !V(angle) = Ktheta(Theta - Theta0)**2 !V(Urey-Bradley) = Kub(S - S0)**2 !Ktheta: kcal/mole/rad**2 !Theta0: degrees !Kub: kcal/mole/A**2 (Urey-Bradley) !S0: A ! ! atom types Ktheta Theta0 Kub S0 ! ! polyol, aldose, ketose, new!!!!! adm, 11/08 CC311 CC311 CC321 53.35 111.00 8.00 2.561 ! par22 CT2 CT1 CT1 CC322 CC312 CC322 45.00 111.00 ! adm 11/08, glycerol CC312 CC312 CC322 45.00 111.00 ! adm 11/08, glycerol CC312 CC2O3 OC2D3 75.00 121.50 ! ketone, par22 O CD CT2 CC331 CC2O3 OC2D3 75.00 121.50 ! ketone, par22 aldehydes.str CC322 CC2O3 OC2D3 75.00 121.50 ! ketone, par22 O CD CT2 CC331 CC2O3 CC331 35.00 116.00 ! ketone, C-C-C CC312 CC2O3 CC322 35.00 116.00 ! ketone CC322 CC2O3 CC322 35.00 116.00 ! ketone CC312 CC312 CC2O3 60.00 113.80 ! ketone, par22 str CT3 CT2 CD CC2O3 CC331 HCA3 50.00 109.50 ! ketone CC2O3 CC322 HCA2 50.00 109.50 ! ketone, par22 HB CT2 CD HCA1 CC312 CC2O3 50.00 109.50 ! ketone, par22 HB CT1 CD OC311 CC312 CC2O3 55.00 108.89 ! ketone, og 1/06 EtOH NIST IR fit CC2O3 CC322 OC311 55.00 108.89 ! ketone, og 1/06 EtOH NIST IR fit OC2D4 CC2O4 HCR1 65.00 118.00 ! acetaldehyde, adm HCR1 CC2O4 CC331 65.00 116.00 ! acetaldehyde, adm HCR1 CC2O4 CC312 65.00 116.00 ! acetaldehyde, adm CC312 CC2O4 OC2D4 45.00 126.00 ! acetaldehyde, adm CC331 CC2O4 OC2D4 45.00 126.00 ! acetaldehyde, adm CC312 CC312 CC2O4 60.00 113.80 ! aldehyde, par22 CT3 CT2 CD OC311 CC312 CC2O4 55.00 108.89 ! aldehyde, og 1/06 EtOH NIST IR fit CC2O4 CC312 HCA1 33.00 109.50 30.00 2.16300 ! acetaldehyde, adm CC2O4 CC331 HCA3 33.00 109.50 30.00 2.16300 ! acetaldehyde, adm ! monosacharide CCC CC3161 CC3161 CC3161 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1 CC3261 CC3161 CC3161 53.35 111.00 8.00 2.561 ! par22 CT2 CT1 CT1 CC3161 CC3161 CC3163 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1 CC3161 CC3161 CC3263 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1; erh transferred by analogy CC312 CC312 CC312 45.00 111.00 ! adm 11/08, glycerol CC3162 CC3161 CC3161 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1 CC3163 CC312 CC312 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1 CC3062 CC3261 CC3161 58.35 113.50 11.16 2.561 ! par22 CT1 CT2 CT1 CC3161 CC3163 CC321 58.35 113.50 11.16 2.561 ! sng CC3161 CC3163 CC312 58.35 113.50 11.16 2.561 ! from CC3161 CC3163 CC321 CC3161 CC3163 CC331 58.35 113.50 11.16 2.561 ! CC3161 CC3163 CC321 og xylose xtal ok CC2O2 CC311 CC331 52.00 108.00 ! par22 CT3 CT1 CC CC2O2 CC3163 CC3161 52.00 108.00 ! par22 CT1 CT1 CC CC2O2 CC301 CC331 52.00 112.00 ! og amol mp2/6-31g* CC2O2 CC3062 CC3261 52.00 112.00 ! from CC2O2 CC301 CC331 for ne5ac ! other CC321 CC321 CC321 58.35 113.60 11.16 2.561 ! par22 CT2 CT2 CT2 CC331 CC321 CC321 58.00 115.00 8.00 2.561 ! par22 CT3 CT2 CT2 CC331 CC311 CC331 53.35 114.00 8.00 2.561 ! par22 CT3 CT1 CT3 CC321C CC321C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05 CC321C CC311C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05 CC321D CC321C CC311C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05 CC321D CC311C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05 CC321D CC321C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05 CC311D CC321C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05 CC311C CC321C CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05 CC321C CC321D CC321C 58.35 112.00 11.16 2.561 ! sng cyclohexane 12/05 CC321 CC311C CC321C 58.35 113.50 11.16 2.561 ! from CC3161 CC3163 CC321 CC2O2 CC321 CC331 52.00 108.00 ! par22 CT2 CT2 CC ! monosacharide CCH CC312 CC312 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1 CC312 CC3163 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1 CC3161 CC3161 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1 CC3161 CC3162 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1 CC3261 CC3161 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2 CC3162 CC3161 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1 CC3163 CC3161 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1 CC3161 CC3163 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1 CC3163 CC312 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT1 CC322 CC312 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2 CC321 CC3163 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2 CC331 CC311 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT3 CC331 CC3163 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT3 CC3263 CC3161 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2 CC321 CC311 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2 CC312 CC322 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1 CC3163 CC321 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1 CC3062 CC3261 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1 CC3161 CC3261 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1 CC311 CC321 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1 CC3161 CC3263 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1 CC3163 CC331 HCA3 33.43 110.10 22.53 2.179 ! par22 HA CT3 CT1 CC311 CC331 HCA3 33.43 110.10 22.53 2.179 ! par22 HA CT3 CT1 CC301 CC331 HCA3 33.43 110.10 22.53 2.179 ! par22 HA CT3 CT1 CC2O2 CC3163 HCA1 50.00 109.50 ! par 22 HB CT1 CC CC2O2 CC311 HCA1 50.00 109.50 ! par 22 HB CT1 CC CC2O1 CC331 HCA3 33.00 109.50 30.00 2.163 ! par22 HA CT3 C ! model compound CCH HCA1 CC311C CC321 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2 HCA1 CC311D CC321C 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2 HCA1 CC311C CC321C 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2 HCA1 CC311C CC321D 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2 HCA2 CC321 CC311C 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1 HCA2 CC321 CC321 26.50 110.10 22.53 2.179 ! par22 HA CT2 CT2 HCA2 CC321 CC331 34.60 110.10 22.53 2.179 ! par22 HA CT2 CT3 HCA3 CC331 CC321 34.60 110.10 22.53 2.179 ! par22 HA CT3 CT2 HCA2 CC321C CC321C 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05 HCA2 CC321D CC321C 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05 HCA2 CC321C CC321D 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05 HCA2 CC321C CC311D 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05 HCA2 CC321C CC311C 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05 HCA2 CC321D CC311C 34.50 110.10 22.53 2.179 ! sng cyclohexane 12/05 CC2O2 CC321 HCA2 33.00 109.50 30.00 2.163 ! par22 HA CT2 CC ! CCN CC3161 CC3161 NC2D1 70.00 113.50 ! par22 NH1 CT1 CT1 CC3162 CC3161 NC2D1 70.00 113.50 ! par22 NH1 CT1 CT1 CC3163 CC3161 NC2D1 70.00 113.50 ! par22 NH1 CT1 CT1 CC331 CC311 NC2D1 70.00 113.50 ! par22 NH1 CT1 CT3 NC2D1 CC2O1 CC331 80.00 116.50 ! par22 NH1 C CT3 ! CNC CC3161 NC2D1 CC2O1 50.00 120.00 ! par22 CT1 NH1 C CC2O1 NC2D1 CC311 50.00 120.00 ! par22 CT1 NH1 C CC2O1 NC2D1 CC331 50.00 120.00 ! par22 CT3 NH1 C ! NCO NC2D1 CC2O1 OC2D1 80.00 122.50 ! par22 O C NH1 ! NCH NC2D1 CC3161 HCA1 48.00 108.00 ! par22 NH1 CT1 HB NC2D1 CC311 HCA1 48.00 108.00 ! par22 NH1 CT1 HB NC2D1 CC331 HCA3 51.50 109.50 ! par22 NH1 CT3 HA ! HNC HCP1 NC2D1 CC2O1 34.00 123.00 ! par22 H NH1 C CC3161 NC2D1 HCP1 35.00 117.00 ! par22 H NH1 CT1 HCP1 NC2D1 CC311 35.00 117.00 ! par22 H NH1 CT1 HCP1 NC2D1 CC331 35.00 117.00 ! par22 H NH1 CT3 ! HCH HCA2 CC321 HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA HCA2 CC322 HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA HCA2 CC321C HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA HCA2 CC321D HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA HCA2 CC3261 HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA HCA2 CC3263 HCA2 35.50 109.00 5.40 1.802 ! par22 HA CT2 HA HCA3 CC331 HCA3 35.50 108.40 5.40 1.802 ! par22 HA CT3 HA ! monosaccharide CCO CC3161 CC3163 OC3C61 45.00 110.00 ! sng mod (qm and crystal data) CC3161 CC3263 OC3C61 45.00 110.00 ! CC3161 CC3163 OC3C61 + og xtal xylose CC3161 CC3162 OC3C61 45.00 106.00 ! og crystal analysis OC3C61 CC3062 CC3261 45.00 111.50 ! og xtal kemyac CC321 CC3163 OC3C61 45.00 109.00 ! sng mod (qm and crystal data) II CC312 CC3163 OC3C61 45.00 109.00 ! from C321 CC3163 OC3C61 CC331 CC3163 OC3C61 45.00 111.50 ! par34 OC30A CC32A CC33A CC2O2 CC311 OC301 45.00 103.00 ! og amop mp2/631gd CC2O2 CC3163 OC3C61 45.00 103.00 ! og amop mp2/631gd + xtals CC2O2 CC301 OC301 45.00 103.00 ! from CC2O2 CC311 OC301; og amol ok CC2O2 CC3062 OC301 45.00 103.00 ! from CC2O2 CC301 OC301 CC2O2 CC3062 OC3C61 45.00 103.00 ! from CC2O2 CC301 OC301 CC3161 CC3162 OC311 75.70 107.00 ! sng mod (qm and crystal data) III CC312 CC312 OC311 75.70 108.00 ! adm 11/08, glycerol CC3161 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1 CC3261 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1 CC3162 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1 CC3163 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1 CC3163 CC312 OC311 75.70 110.10 ! par22 OH1 CT1 CT1 CC3263 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1 CC312 CC322 OC311 50.00 106.00 ! adm 11/08, glycerol CC3163 CC321 OC311 75.70 110.10 ! par22 OH1 CT2 CT1 CC311 CC321 OC311 75.70 110.10 ! par22 OH1 CT2 CT1 CC321 CC311 OC311 75.70 110.10 ! par22 OH1 CT1 CT1/CT3 CC322 CC312 OC311 75.70 108.00 ! adm 11/08, glycerol CC331 CC301 OC311 75.70 113.00 ! og amol mp2/631g* CC3261 CC3062 OC311 75.70 113.00 ! from CC331 CC301 OC311 for ne5ac CC2O2 CC301 OC311 75.70 110.10 ! par22 OH1 CT1 CT3; og amol ok CC2O2 CC3062 OC311 75.70 110.10 ! from CC2O2 CC301 OC311 for ne5ac CC3163 CC2O2 OC2D2 40.00 114.00 50.00 2.388 ! og amop amol and xtals CC3062 CC2O2 OC2D2 40.00 114.00 50.00 2.388 ! og amop amol and xtals CC311 CC2O2 OC2D2 40.00 114.00 50.00 2.388 ! og amop amol and xtals CC301 CC2O2 OC2D2 40.00 114.00 50.00 2.388 ! og amop amol and xtals CC321 CC2O2 OC2D2 40.00 114.00 50.00 2.388 ! og amop amol and xtals OC2D1 CC2O1 CC331 80.00 121.00 ! par22 O C CT3 OC301 CC311 CC331 45.00 111.50 ! par35 OC30A CC32A CC33A OC301 CC321 CC321 45.00 111.50 ! par35 OC30A CC32A CC32A OC301 CC301 CC331 45.00 109.00 ! og amol mp2/631g* ! model compound CCO OC3C61 CC311C CC321 45.00 109.00 ! from CC321 CC3163 OC3C61 OC3C61 CC311C CC321C 45.00 111.50 ! par34 OC30A CC326A CC326A OC3C61 CC321C CC321C 45.00 111.50 ! par34 OC30A CC326A CC326A OC3C61 CC321C CC311C 45.00 111.50 ! par34 OC30A CC326A CC326A OC3C61 CC321D CC321C 45.00 111.50 ! par34 OC30A CC326A CC326A OC3C61 CC321D CC311C 45.00 111.50 ! par34 OC30A CC326A CC326A OC3C61 CC311D CC321C 45.00 111.50 ! par34 OC30A CC326A CC326A OC301 CC311D CC321C 45.00 109.00 ! og OMeTHP qm compounds 2 and 3 OC301 CC3162 CC3161 45.00 105.00 ! og/rmv disac crystal analysis OC301 CC3062 CC3261 45.00 105.00 ! from OC301 CC3162 CC3161 OC302 CC311D CC321C 45.00 109.00 ! og OMeTHP qm compounds 2 and 3 OC302 CC3162 CC3161 45.00 105.00 ! og/rmv disac crystal analysis OC301 CC311C CC321C 45.00 109.00 ! og OMeTHP qm compounds 2 and 3 OC301 CC3161 CC3161 45.00 109.00 ! og OMeTHP qm compounds 2 and 3 OC301 CC3161 CC3163 45.00 109.00 ! og OMeTHP qm compounds 2 and 3 OC301 CC311C CC321D 45.00 109.00 ! og OMeTHP qm compounds 2 and 3 OC301 CC3161 CC3162 45.00 109.00 ! og OMeTHP qm compounds 2 and 3 OC301 CC321 CC311C 45.00 106.00 ! og fit compounds 11 and 12 OC301 CC321 CC3163 45.00 106.00 ! og fit compounds 11 and 12 CC321 CC321 OC311M 75.70 110.10 ! From CN7 CN8B ON5 CC331 CC321 OC311M 75.70 110.10 ! par22 OH1 CT2 CT3 CC331 CC311 OC311M 75.70 110.10 ! par22 OH1 CT2 CT3 ! COH CC3161 OC311 HCP1 50.00 109.00 ! sng mod (qm and crystal data) II CC321 OC311 HCP1 50.00 109.00 ! sng mod (qm and crystal data) CC3162 OC311 HCP1 50.00 109.00 ! sng mod (qm and crystal data) II CC3062 OC311 HCP1 50.00 109.00 ! from CC3162 OC311 HCP1 for ne5ac HCP1 OC311 CC311 50.00 106.00 ! og 1/06 EtOH IR fit HCP1 OC311 CC312 50.00 106.00 ! og 1/06 EtOH IR fit HCP1 OC311 CC301 50.00 106.00 ! og 1/06 EtOH IR fit HCP1 OC311 CC322 50.00 106.00 ! og 1/06 EtOH IR fit HCP1 OC311M CC321 50.00 106.00 ! og 1/06 EtOH IR fit HCP1M OC311M CC321 50.00 106.00 ! og 1/06 EtOH IR fit for egly HCP1 OC311M CC311 50.00 106.00 ! og 1/06 EtOH IR fit HCP1 OC311M CC331 57.50 106.00 ! par22 H OH1 CT3 ! monosaccharide OCO OC311 CC3162 OC3C61 45.00 116.50 ! og crystal analysis OC311 CC301 OC301 45.00 116.50 ! OC311 CC3162 OC3C61; og amol ok OC311 CC3062 OC3C61 45.00 113.00 ! og xtal kemyac OC2D2 CC2O2 OC2D2 100.00 132.00 70.00 2.225 ! og amop amol and xtals ! model compound OCO OC301 CC311D OC3C61 90.00 110.00 ! og OMeTHP qm compounds 2 and 3 OC301 CC3162 OC3C61 90.00 112.00 ! og/rmv disac crystal analysis OC301 CC3062 OC3C61 90.00 112.00 ! from OC301 CC3162 OC3C61 OC302 CC311D OC3C61 90.00 110.00 ! og OMeTHP qm compounds 2 and 3 OC302 CC3162 OC3C61 90.00 112.00 ! og/rmv disac crystal analysis ! COC CC3163 OC3C61 CC3162 95.00 109.70 ! par35 CC326A OC30A CC326A CC3163 OC3C61 CC3062 95.00 109.70 ! par35 CC326A OC30A CC326A CC3263 OC3C61 CC3162 95.00 109.70 ! par35 CC326A OC30A CC326A CC311 OC301 CC331 95.00 109.70 ! par35 CC32A OC30A CC32A CC301 OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A CC321C OC3C61 CC321C 95.00 109.70 ! par35 CC326A OC30A CC326A CC321D OC3C61 CC321C 95.00 109.70 ! par35 CC326A OC30A CC326A CC321D OC3C61 CC311C 95.00 109.70 ! par35 CC326A OC30A CC326A CC311D OC3C61 CC321C 95.00 109.70 ! par35 CC326A OC30A CC326A CC311D OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A CC3162 OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A CC3162 OC301 CC321 95.00 109.70 ! par35 CC33A OC30A CC32A CC321 OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A CC311D OC302 CC311D 50.00 111.50 ! og QM theta vs phi/psi comp 4 to 6 CC3162 OC302 CC3162 50.00 111.50 ! og QM theta vs phi/psi comp 4 to 6 CC311C OC301 CC311D 50.00 109.20 ! og QM theta vs phi/psi comp 7 to 10 CC3161 OC301 CC3162 50.00 109.20 ! og QM theta vs phi/psi comp 7 to 10 CC3161 OC301 CC3062 50.00 109.20 ! from CC3161 OC301 CC3162 ! monosaccharide HCO HCA1 CC312 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit HCA1 CC3161 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit HCA1 CC3162 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit HCA1 CC3163 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit HCA2 CC321 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit HCA2 CC322 OC311 55.00 108.89 ! og 1/06 EtOH NIST IR fit HCA1 CC3162 OC3C61 45.00 109.50 ! sng from thp HCA1 CC3163 OC3C61 45.00 109.50 ! sng from thp HCA2 CC3263 OC3C61 45.00 109.50 ! sng from thp HCA1 CC311 OC301 60.00 109.50 ! par34 HCA2 CC32A OC30A OC301 CC321 HCA2 60.00 109.50 ! par34 HCA2 CC32A OC30A OC301 CC331 HCA3 60.00 109.50 ! par34 HCA3 CC33A OC30A ! model compound HCO HCA3 CC331 OC311M 55.00 108.89 ! og 1/06 MeOH NIST IR fit HCA2 CC321 OC311M 55.00 108.89 ! og 1/06 EtOH NIST IR fit HCA1 CC311 OC311M 55.00 108.89 ! og 1/06 EtOH NIST IR fit HCA2 CC321C OC3C61 45.00 109.50 ! sng from thp HCA2 CC321D OC3C61 45.00 109.50 ! sng from thp HCA1 CC311C OC3C61 45.00 109.50 ! sng from thp HCA1 CC311D OC3C61 45.00 109.50 ! sng from thp HCA1 CC311D OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A HCA1 CC3162 OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A HCA1 CC311D OC302 60.00 109.50 ! par35 HCA2 CC32A OC30A HCA1 CC3162 OC302 60.00 109.50 ! par35 HCA2 CC32A OC30A HCA1 CC311C OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A HCA1 CC3161 OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A ! ! THF parameters for furanoses; viv, added by erh CC322C CC322C CC322C 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv HCA2C2 CC322C CC322C 35.00 111.40 22.53 2.179 ! viv cyclopentane 10/17/05 HCA2C2 CC322C HCA2C2 38.50 106.80 5.40 1.802 ! viv cyclopentane 10/17/05 OC3C5M CC322C CC322C 45.00 111.10 ! viv THF 10/21/05 CC322C OC3C5M CC322C 95.00 111.00 ! viv THF 10/21/05 HCA2C2 CC322C OC3C5M 70.00 107.30 ! viv THF 10/21/05 ! THF ww/Methylw parameter for furanoses; viv, ! erh aadded anad corrected for atom type, giving better pure solvent results 7/08 HCA3 CC331 CC312C 33.43 110.10 22.53 2.179 ! par22 HA CT3 CT1 CC322C CC312C CC331 53.35 114.00 8.00 2.561 ! par22 CT3 CT1 CT2 HCA1C2 CC312C CC331 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT3 OC3C5M CC312C CC331 45.00 111.50 ! viv TF2M (DEE) HCA1C2 CC312C CC322C 35.00 111.40 22.53 2.179 ! viv cyclopentane 10/17/05; erh 7/08 HCA2C2 CC322C CC312C 35.00 111.40 22.53 2.179 ! viv cyclopentane 10/17/05; erh 7/08 CC312C CC322C CC322C 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv ; erh 7/08 CC322C CC312C CC322C 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv ; erh 7/08 OC3C5M CC312C CC322C 45.00 111.10 ! viv THF 10/21/05; erh 7/08 CC312C OC3C5M CC322C 95.00 111.00 ! viv THF 10/21/05; erh 7/08 HCA1C2 CC312C OC3C5M 70.00 107.30 ! viv THF 10/21/05; erh 7/08 ! OMe-THF param for omef patch HCA1C2 CC312C OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A OC301 CC312C CC322C 45.00 106.50 ! erh xtal analysis on disac CC312C OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A OC301 CC312C OC3C5M 90.00 112.00 ! og,erh xtal analysis on disac !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! monosaccharide furanoses; erh modified 10/23/07!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! OCC OC3C51 CC3152 CC3251 45.00 111.10 ! THF par_carb OC3C5M CC322C CC322C OC3C51 CC3051 CC3251 45.00 111.10 ! THF par_carb OC3C5M CC322C CC322C OC3C51 CC3152 CC3151 45.00 111.10 ! THF par_carb OC3C5M CC322C CC322C OC3C51 CC3051 CC3151 45.00 111.10 ! THF par_carb OC3C5M CC322C CC322C OC3C51 CC3153 CC3151 45.00 111.10 ! THF par_carb OC3C5M CC322C CC322C OC3C51 CC3153 CC321 45.00 108.00 ! erh crystal analysis on furanose 3/09 OC3C51 CC3051 CC321 45.00 108.00 ! erh crystal analysis on furanose 3/09 OC311 CC3151 CC3251 75.70 110.10 ! par22 OH1 CT1 CT1; par_Sugars, CC3263 CC3161 OC311 OC311 CC3151 CC3153 75.70 110.10 ! par22 OH1 CT1 CT1 OC311 CC3151 CC3152 75.70 110.10 ! par22 OH1 CT1 CT1 OC311 CC3151 CC3051 75.70 110.10 ! par22 OH1 CT1 CT1 OC311 CC3151 CC3151 75.70 110.10 ! par22 OH1 CT1 CT1 OC311 CC321 CC3153 75.70 110.10 ! par22 OH1 CT2 CT1 OC311 CC321 CC3152 75.70 110.10 ! par22 OH1 CT2 CT1; erh 3/08 OC311 CC321 CC3051 75.70 110.10 ! par22 OH1 CT2 CT1; erh 3/08 OC311 CC3152 CC3251 75.70 110.10 ! par22 OH1 CT1 CT1; par_carb, CC3263 CC3161 OC311 OC311 CC3051 CC3251 75.70 110.10 ! par22 OH1 CT1 CT1; par_carb, CC3263 CC3161 OC311 OC311 CC3152 CC321 75.70 110.10 ! par22 OH1 CT1 CT1/CT3 OC311 CC3051 CC321 75.70 110.10 ! par22 OH1 CT1 CT1/CT3 OC311 CC3152 CC3151 75.70 110.10 ! par22 OH1 CT1 CT1 OC311 CC3051 CC3151 75.70 110.10 ! par22 OH1 CT1 CT1 ! OCO OC3C51 CC3152 OC311 45.00 116.50 ! par_carb, OC3C61 CC3162 OC311 OC3C51 CC3051 OC311 45.00 116.50 ! par_carb, OC3C61 CC3162 OC311 ! OCH OC3C51 CC3152 HCA1 70.00 107.30 ! THF, par_carb, OC3C5M CC322C HCA2C2 OC3C51 CC3153 HCA1 70.00 107.30 ! THF, par_carb, OC3C5M CC322C HCA2C2 OC311 CC3152 HCA1 55.00 108.89 ! og 1/06 EtOH NIST IR fit; par_carb, HCA1 CC3162 OC311 OC311 CC3151 HCA1 55.00 108.89 ! og 1/06 EtOH NIST IR fit; par_carb, HCA1 CC3161 OC311 ! COH CC3152 OC311 HCP1 50.00 109.00 ! par_carb CC3162 OC311 HCP1 CC3051 OC311 HCP1 50.00 109.00 ! par_carb CC3162 OC311 HCP1 CC3151 OC311 HCP1 50.00 109.00 ! par_carb CC3161 OC311 HCP1 ! COC CC3153 OC3C51 CC3152 95.00 111.00 ! THF, par_carb CC322C OC3C5M CC322C CC3153 OC3C51 CC3051 95.00 111.00 ! THF, par_carb CC322C OC3C5M CC322C ! CCC CC3152 CC3251 CC3151 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C CC3051 CC3251 CC3151 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C CC3152 CC3151 CC3151 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C CC3051 CC3151 CC3151 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C CC3251 CC3151 CC3153 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C CC3151 CC3151 CC3153 58.00 109.50 11.16 2.561 ! THF, par_carb CC322C CC322C CC322C CC3151 CC3153 CC321 58.35 113.50 11.16 2.561 ! sng, par_carb CC3161 CC3163 CC321; erh 7/08 CC3151 CC3051 CC321 58.35 113.50 11.16 2.561 ! sng, par_carb CC3161 CC3163 CC321; erh 7/08 ! CCH CC3152 CC3251 HCA2 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3051 CC3251 HCA2 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3251 CC3152 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3251 CC3151 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3151 CC3251 HCA2 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3153 CC3151 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3152 CC3151 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3051 CC3151 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3151 CC3151 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3151 CC3152 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3151 CC3153 HCA1 35.00 111.40 22.53 2.179 ! cyclopentane, par_carb HCA2C2 CC322C CC322C CC3153 CC321 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1; erh 7/08 CC3152 CC321 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1; erh 7/08 CC3051 CC321 HCA2 33.43 110.10 22.53 2.179 ! par22 HA CT2 CT1; erh 7/08 CC321 CC3153 HCA1 34.50 110.10 22.53 2.179 ! par22 HA CT1 CT2 ! HCH HCA2 CC3251 HCA2 38.50 106.80 5.40 1.802 ! cyclopentane, par_carb HCA2C2 CC322C HCA2C2 ! OMe-furanose param for fomea/b patch HCA1 CC3152 OC301 60.00 109.50 ! par35 HCA2 CC32A OC30A OC301 CC3152 CC3151 45.00 105.00 ! erh xtal anal on disac/furanose 3/09 CC3152 OC301 CC331 95.00 111.00 ! erh xtal anal on furanose 3/09 OC301 CC3152 OC3C51 90.00 112.00 ! erh xtal anal on disac !***********************end of furnanose*************************************** !Added by sai for modelling phosphate CC321C CC311D CC321C 58.350 112.00 11.16 2.561 ! sng cyclohexane 12/05 CC321D CC311D CC321C 58.350 112.00 11.16 2.561 ! sng cyclohexane 12/05 CC311D CC311D CC321C 58.350 112.00 11.16 2.561 ! sng cyclohexane 12/05 OC3C61 CC311D CC311D 45.00 111.50 ! par34 OC30A CC326A CC326A OC3C61 CC321D CC311D 45.00 111.50 ! par34 OC30A CC326A CC326A HCA1 CC311D CC311D 34.500 110.10 22.53 2.179 ! par22 HA CT1 CT2 HCA2 CC321D CC311D 34.500 110.10 22.53 2.179 ! sng cyclohexane 12/05 HCA1 CC311D CC321D 34.500 110.10 22.53 2.179 ! par22 HA CT1 CT2 OC30P CC311D CC321C 45.00 107.00 ! og OMeTHP qm compounds 2 and 3 OC30P CC311D CC311D 45.000 107.00 ! og OMeTHP qm compounds 2 and 3 OC30P CC3161 CC3161 45.00 107.00 ! og OMeTHP qm compounds 2 and 3 OC30P CC3161 CC3163 45.00 107.00 ! og OMeTHP qm compounds 2 and 3 OC30P CC311D CC321D 45.00 109.00 OC30P CC3162 CC3161 45.00 109.00 OC30P CC3161 CC3162 45.00 109.00 OC30P CC321 CC311C 75.700 107.50 ! OC30P CC321 CC3163 75.700 107.50 ! OC30P CC311D OC3C61 90.00 110.00 ! og OMeTHP qm compounds 2 and 3 OC30P CC3162 OC3C61 90.00 110.00 OC30P CC321 HCA2 60.0 109.5 ! OC30P CC3162 HCA1 60.00 109.50 ! par35 HCA2 CC32A OC30A OC30P CC3161 HCA1 60.00 109.50 ! par35 HCA2 CC32A OC30A OC30P CC311D HCA1 60.00 109.50 ! par35 HCA2 CC32A OC30A OC30P PC OC2DP 98.9 111.6 ! OC2DP PC OC2DP 120.0 120.0 ! OC2DP PC OC312 98.9 113.23 ! ON3 P ON4 98.9 108.23 !MP_1, ADM Jr. ! OC312 PC OC312 98.9 104.413 ! ON4 P ON4 98.9 104.0 !MP_0, ADM Jr. ! OC30P PC OC312 48.1 108.0 ! ON2 P ON4 48.1 108.0 !MP_1, ADM Jr. ! HCP1 OC312 PC 30.0 115.0 40.0 2.35 ! CC3161 OC30P PC 20.0 120.0 35.0 2.33 ! CC311D OC30P PC 20.0 120.0 35.0 2.33 ! CC3162 OC30P PC 20.0 120.0 35.0 2.33 ! CC311D OC30P SC 15.0 109.00 27.00 1.90 ! methylsulfate CC3161 OC30P SC 15.0 109.00 27.00 1.90 ! methylsulfate CC321 OC30P SC 15.0 110.10 27.00 1.90 ! methylsulfate OC2DP SC OC2DP 130.0 109.47 35.0 2.45 ! methylsulfate OC30P SC OC2DP 85.0 98.0 ! methylsulfate !*******************end of phosphates*********************************** !O-ethyl THP CC311D OC301 CC321 95.00 109.70 ! pram, OMeTHP CC311D OC301 CC331 OC301 CC321 CC331 45.00 111.50 ! pram, par35 OC3C7M CC321 CC331 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! pyranose/furanose-furanose link; pram !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !model compounds OC301 CC312D OC3C5M 90.00 112.00 ! OMe-THF OC301 CC312C OC3C5M HCA1 CC312D OC301 60.00 109.50 ! OMe-THF HCA1C2 CC312C OC301 OC301 CC312D CC322C 45.00 106.50 ! OMe-THF OC301 CC312C CC322C CC312D OC301 CC331 95.00 109.70 ! OMe-THF CC312C OC301 CC331 CC311D OC302 CC312D 50.00 111.50 ! THP-O-THP CC311D OC302 CC311D CC312D OC3C5M CC322C 95.00 111.00 ! THF w/me CC312C OC3C5M CC322C OC302 CC312D OC3C5M 90.00 112.00 ! OMe-THF OC301 CC312C OC3C5M HCA2C2 CC322C CC312D 35.00 111.40 22.53 2.179 ! THF w/me HCA2C2 CC322C CC312C CC312D CC322C CC322C 58.00 109.50 11.16 2.561 ! THF w/me CC312C CC322C CC322C OC3C5M CC312D CC322C 45.00 111.10 ! THF w/me OC3C5M CC312C CC322C OC302 CC312D CC322C 45.00 106.50 ! OMe-THF OC301 CC312C CC322C HCA1 CC312D OC302 60.00 109.50 ! OMe-THF HCA1C2 CC312C OC301 HCA1 CC312D OC3C5M 70.00 107.30 ! THF w/me HCA1C2 CC312C OC3C5M HCA1 CC312D CC322C 35.00 111.40 22.53 2.179 ! THF w/me HCA1C2 CC312C CC322C HCA1 CC312C OC3C5M 70.00 107.30 ! THF w/me HCA1C2 CC312C OC3C5M HCA1 CC312C CC322C 35.00 111.40 22.53 2.179 ! THF w/me HCA1C2 CC312C CC322C CC321 CC312C CC322C 58.350 113.00 11.16 2.561 ! pram, angle eq. value modified (from CC321 CC311C CC321C),QM minima, MOLVIB on model compound 2 (raman et. al) HCA1 CC312C CC321 34.50 110.10 22.53 2.179 ! THF w/me HCA1C2 CC312C CC331 HCA2 CC321 CC312C 33.43 110.10 22.53 2.179 ! COCA-THP2 HCA2 CC321 CC311C OC301 CC321 CC312C 45.00 106.00 ! COCA-THP2 OC301 CC321 CC311C OC3C5M CC312C CC321 60.00 109.00 ! pram, modified (from OC3C61 CC311C CC321),QM minima, MOLVIB on model compound 2 (raman et. al) CC312C OC303 CC331 95.00 109.70 ! OMe-THF CC312C OC301 CC331 OC303 CC331 HCA3 60.00 109.50 ! OMe-THF OC303 CC311D CC321C 45.00 109.00 ! OC301 CC311D CC321C OC303 CC311D OC3C61 90.00 110.00 ! OC301 CC311D OC3C61 HCA1 CC311D OC303 60.00 109.50 ! HCA1 CC311D OC301 HCA1 CC312C OC303 60.00 109.50 ! HCA1C2 CC312C OC301 OC303 CC312C CC322C 45.00 110.50 ! pram, modified (from OC301 CC312C CC322C), model compound 3 (raman et. al) QM minima CC311D OC303 CC312C 50.00 109.50 ! pram, modified (from CC311D OC302 CC311D), model compound 3 (raman et. al) QM minima, MOLVIB OC3C5M CC322C CC312C 45.00 111.10 ! THF OC3C5M CC322C CC322C CC311C OC301 CC312D 50.00 109.20 ! CC311C OC301 CC311D !full sugars CC3162 OC302 CC3051 50.00 111.50 ! CC3162 OC302 CC3162 OC302 CC3051 OC3C51 90.00 112.00 ! OC301 CC312C OC3C51 OC302 CC3051 CC321 75.70 110.10 ! OC311 CC3051 CC321 OC302 CC3051 CC3151 45.00 105.00 ! OC301 CC3152 CC3151 HCA1 CC3162 OC303 60.00 109.50 ! pram, model compound 3(raman et al) HCA1 CC311D OC303 OC303 CC3162 OC3C61 90.00 112.00 ! OC301 CC3162 OC3C61 OC303 CC3162 CC3161 45.00 105.00 ! OC301 CC3162 CC3161 CC3162 OC303 CC3151 50.00 109.50 ! pram, model compound 3(raman et al) CC311D OC303 CC312C OC303 CC3151 CC3153 45.00 110.50 ! pram, model compound 3(raman et al) OC303 CC312C CC322C OC303 CC3151 CC3151 45.00 110.50 ! pram, model compound 3(raman et al) OC303 CC312C CC322C OC303 CC3151 HCA1 60.00 109.50 ! pram, model compound 3(raman et al) HCA1 CC312C OC303 OC303 CC3151 CC3051 45.00 110.50 ! pram, model compound 3(raman et al) OC303 CC312C CC322C CC3051 CC321 OC301 45.00 106.00 ! pram, model compound 2 OC301 CC321 CC312C CC321 OC301 CC3051 95.00 112.20 ! pram, modified based on KESTOS,CELGIJ,PEKHES(2) crystal simulations (from OMe-thf CC312C OC301 CC331) 2/15/2010 OC301 CC3051 OC3C51 90.00 112.00 ! OMe-THF OC301 CC312C OC3C5M OC301 CC3051 CC321 75.70 110.10 ! OC311 CC3051 CC321 OC301 CC3051 CC3151 45.00 106.50 ! OMe-thf OC301 CC312C CC322C CC3153 CC321 OC301 45.00 106.00 ! pram, model compound 2(raman et al) OC301 CC321 CC312C CC3152 OC301 CC321 95.00 111.00 ! CC3152 OC301 CC331 CC3161 OC301 CC3152 50.00 109.20 ! CC311C OC301 CC311D, model compound 4 !*******************end of pyranose/furanose**************************** !for xyl(1->4)xyl, transferred from hexopyranose disac, pram OC301 CC3161 CC3263 45.00 109.00 ! from OC301 CC3161 CC3163 CC3162 OC30P SC 15.00 109.00 27.00 1.90 ! sairam CC321 OC301 CC3062 95.00 109.70 !from CC3162 OC301 CC321; mjyang ! tip3p water !HCTIP3 OCTIP3 HCTIP3 55.00 104.52 ! TIP3P GEOMETRY ! ******** V(dihedral) = Kchi(1 + cos(n(chi) - delta)) DIHEDRALS ! aldose, ketose, new!!!! adm, 11/08 ! ketose, for D-psicose CC312 CC312 CC312 CC2O3 0.02 1 180.0 ! erh ketone, n=6 polyol CC312 CC312 CC312 CC2O3 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC312 CC312 CC2O3 2.47 3 0.0 ! " C2-C3-C4-C5 CC312 CC312 CC2O3 CC322 0.02 1 180.0 ! erh ketone, n=6 polyol CC312 CC312 CC2O3 CC322 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC312 CC2O3 CC322 2.47 3 0.0 ! " C2-C3-C4-C5 CC2O3 CC312 CC312 OC311 2.62 1 180.0 ! erh ketone, fit psicose CC2O3 CC312 CC312 OC311 0.28 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC2O3 CC312 CC312 OC311 2.28 3 0.0 ! " C2-C3-C4-O4 CC312 CC312 CC2O3 OC2D3 2.06 1 0.0 ! erh ketone, fit psicose CC312 CC312 CC2O3 OC2D3 0.13 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC312 CC2O3 OC2D3 2.87 3 0.0 ! " C4-C3-C2-O2 CC312 CC2O3 CC322 OC311 2.94 1 0.0 ! erh ketone, fit psicose CC312 CC2O3 CC322 OC311 1.48 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC2O3 CC322 OC311 0.50 3 180.0 ! " C3-C2-C1-O1 CC322 CC2O3 CC322 OC311 1.03 1 0.0 ! erh ketone, fit psicose CC322 CC2O3 CC322 OC311 2.44 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC322 CC2O3 CC322 OC311 1.24 3 180.0 ! " C1-C2-C3-O3 CC322 CC2O3 CC312 OC311 1.03 1 0.0 ! erh ketone, fit psicose CC322 CC2O3 CC312 OC311 2.44 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC322 CC2O3 CC312 OC311 1.24 3 180.0 ! " C1-C2-C3-O3 OC2D3 CC2O3 CC312 OC311 2.09 1 0.0 ! erh ketone, fit psicose OC2D3 CC2O3 CC312 OC311 0.17 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd OC2D3 CC2O3 CC312 OC311 2.15 3 180.0 ! " O2-C2-C3-O3 OC2D3 CC2O3 CC322 OC311 2.80 1 0.0 ! erh ketone, fit psicose OC2D3 CC2O3 CC322 OC311 0.75 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd OC2D3 CC2O3 CC322 OC311 0.32 3 180.0 ! " O2-C2-C1-O1 CC331 CC2O3 CC331 HCA3 0.10 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d) CC2O3 CC312 CC312 HCA1 0.10 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d) CC322 CC2O3 CC312 HCA1 0.10 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d) CC312 CC2O3 CC322 HCA2 0.10 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d) CC322 CC2O3 CC322 HCA2 0.10 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d) OC2D3 CC2O3 CC331 HCA3 0.00 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d) OC2D3 CC2O3 CC322 HCA2 0.00 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d) OC2D3 CC2O3 CC312 HCA1 0.00 3 0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d) CC2O3 CC312 OC311 HCP1 0.35 1 0.0 ! erh ketone, n=6 polyol CC2O3 CC312 OC311 HCP1 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC2O3 CC312 OC311 HCP1 0.19 3 180.0 ! " C-C-O-H CC2O3 CC322 OC311 HCP1 0.35 1 0.0 ! erh ketone, n=6 polyol CC2O3 CC322 OC311 HCP1 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC2O3 CC322 OC311 HCP1 0.19 3 180.0 ! " C-C-O-H ! aldehyde, for allose CC312 CC312 CC312 CC2O4 0.02 1 180.0 ! erh aldehyde, n=6 polyol CC312 CC312 CC312 CC2O4 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC312 CC312 CC2O4 2.47 3 0.0 ! " C2-C3-C4-C5 CC312 CC312 CC2O4 OC2D4 0.17 1 180.0 ! erh aldehyde, fit allose CC312 CC312 CC2O4 OC2D4 0.26 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC312 CC2O4 OC2D4 1.04 3 180.0 ! " C3-C2-C1-O1 CC2O4 CC312 CC312 OC311 1.15 1 0.0 ! erh aldehyde, fit allose CC2O4 CC312 CC312 OC311 3.00 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC2O4 CC312 CC312 OC311 2.39 3 180.0 ! " C1-C2-C3-O3 OC2D4 CC2O4 CC312 OC311 0.56 1 180.0 ! erh aldehyde, fit allose OC2D4 CC2O4 CC312 OC311 1.60 2 180.0 ! " RIMP2/cc-pVTZ//MP2/631gd OC2D4 CC2O4 CC312 OC311 0.93 3 0.0 ! " O1-C1-C2-O2 HCP1 OC311 CC312 CC2O4 0.35 1 0.0 ! erh aldehyde, n=6 polyol HCP1 OC311 CC312 CC2O4 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd HCP1 OC311 CC312 CC2O4 0.19 3 180.0 ! " C-C-O-H HCR1 CC2O4 CC331 HCA3 0.00 3 180.0 ! acetaldehyde, adm OC2D4 CC2O4 CC331 HCA3 0.20 3 180.0 ! acetaldehyde, adm CC312 CC312 CC2O4 HCR1 0.00 6 180.0 ! aldehdye par22 X CT1 CD X CC2O4 CC312 CC312 HCA1 0.20 3 0.0 ! aldehyde par22 X CT1 CT1 X OC2D4 CC2O4 CC312 HCA1 0.00 6 180.0 ! aldehdye par22 X CT1 CD X OC311 CC312 CC2O4 HCR1 0.00 6 180.0 ! aldehdye par22 X CT1 CD X ! monosaccharide CCCC ! C4-C3-C2-C1(anomeric) CC3161 CC3161 CC3161 CC3162 0.19 3 180.0 ! og/sng cyclohexane CC3161 CC3161 CC3261 CC3062 0.19 3 180.0 ! og/sng cyclohexane ! C2-C3-C4-C5 CC3161 CC3161 CC3161 CC3163 0.19 3 180.0 ! og/sng cyclohexane CC3161 CC3161 CC3161 CC3263 0.19 3 180.0 ! og/sng cyclohexane CC3261 CC3161 CC3161 CC3163 0.19 3 180.0 ! og/sng cyclohexane ! C3-C4-C5-C6 CC3161 CC3161 CC3163 CC321 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3161 CC3161 CC3163 CC331 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3161 CC3161 CC3163 CC2O2 0.20 3 0.0 ! par27 X CTL1 CTL1 X ! other CC3161 CC3261 CC3062 CC2O2 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC3163 CC312 CC312 CC322 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3161 CC3161 CC3163 CC312 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3161 CC3163 CC312 CC312 0.20 3 0.0 ! par27 X CTL1 CTL1 X ! polyol CC312 CC312 CC312 CC322 0.02 1 180.0 ! erh n=6 polyol CC312 CC312 CC312 CC322 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC312 CC312 CC322 2.47 3 0.0 ! " C2-C3-C4-C5 CC322 CC312 CC312 CC322 0.02 1 180.0 ! erh glycerol, n=6 polyol CC322 CC312 CC312 CC322 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC322 CC312 CC312 CC322 2.47 3 0.0 ! " C2-C3-C4-C5 CC312 CC312 CC312 CC312 0.02 1 180.0 ! erh n=6 polyol CC312 CC312 CC312 CC312 0.06 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC312 CC312 CC312 2.47 3 0.0 ! " C2-C3-C4-C5 CC3161 CC3161 CC3161 CC3161 2.31 3 180.0 ! erh fit inositol RIMP2/cc-pVTZ//MP2/631gd C1-C2-C3-C4 ! model compound CCCC CC311C CC321C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane CC321C CC311C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane CC321C CC321C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane CC321D CC321C CC311C CC321C 0.19 3 180.0 ! og/sng cyclohexane CC321D CC321C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane CC321D CC321C CC321C CC311C 0.19 3 180.0 ! og/sng cyclohexane CC321D CC311C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane CC311D CC321C CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane CC3162 CC3163 CC3161 CC3161 0.19 3 180.0 ! og/sng cyclohexane CC321 CC311C CC321C CC321C 0.20 3 0.0 ! par27 X CTL1 CTL2 X og preserve ring def energy ! monosaccharide CCCO ! C3-C2-C1(anomeric)-O5 CC3161 CC3161 CC3162 OC3C61 0.31 3 180.0 ! og/sng thp CC3161 CC3261 CC3062 OC3C61 0.31 3 180.0 ! og/sng thp ! C3-C4-C5-O5 CC3161 CC3161 CC3163 OC3C61 0.31 3 180.0 ! og/sng thp CC3161 CC3161 CC3263 OC3C61 0.31 3 180.0 ! og/sng thp ! C-C-C-O(H) CC3161 CC3161 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3161 CC3161 CC3162 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3161 CC3163 CC312 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3161 CC3163 CC321 OC311 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC3161 CC3261 CC3062 OC311 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC3162 CC3161 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3062 CC3261 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC3163 CC3161 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3163 CC312 CC312 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3263 CC3161 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC321 CC3163 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC331 CC3163 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC331 CC3163 CC3161 OC301 0.20 3 0.0 ! CC331 CC3163 CC3161 OC311, pram CC2O2 CC3163 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC2O2 CC3163 CC3161 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X ! C-C-C-O(C) CC321 CC3163 CC3161 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3161 CC3161 CC3161 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3161 CC3161 CC3162 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3161 CC3161 CC3162 OC302 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3162 CC3161 CC3161 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3163 CC3161 CC3161 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC312 CC312 CC3163 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC321 CC321 CC321 OC301 0.19 3 0.0 ! par27 X CTL2 CTL2 X ! polyols CC322 CC312 CC312 OC311 0.35 1 0.0 ! erh n=6 polyol CC322 CC312 CC312 OC311 0.69 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC322 CC312 CC312 OC311 2.79 3 180.0 ! " C1-C2-C3-O3 CC312 CC312 CC322 OC311 0.35 1 0.0 ! erh n=6 polyol CC312 CC312 CC322 OC311 0.69 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC312 CC322 OC311 2.79 3 180.0 ! " C3-C2-C1-O1 CC312 CC312 CC312 OC311 0.35 1 0.0 ! erh n=6 polyol CC312 CC312 CC312 OC311 0.69 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC312 CC312 OC311 2.79 3 180.0 ! " C4-C3-C2-O2 CC322 CC312 CC322 OC311 0.35 1 0.0 ! erh glycerol, n=6 polyol CC322 CC312 CC322 OC311 0.69 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC322 CC312 CC322 OC311 2.79 3 180.0 ! " C1-C2-C3-O3 ! C4-C5-C6-O6 in aglca, bglca, aidoa, bidoa and C3-C2-C1-O1 in ne5ac CC3161 CC3163 CC2O2 OC2D2 0.05 6 180.00 ! par22 X CT1 CC X OC2D2 CC2O2 CC311 CC331 0.05 6 180.00 ! par22 X CT1 CC X OC2D2 CC2O2 CC301 CC331 0.05 6 180.00 ! par22 X CT1 CC X OC2D2 CC2O2 CC3062 CC3261 0.05 6 180.00 ! par22 X CT1 CC X ! model compound CCCO CC321C CC321C CC321C OC3C61 0.31 3 180.0 ! og/sng thp CC321C CC321C CC311C OC3C61 0.31 3 180.0 ! og/sng thp CC321C CC311C CC321C OC3C61 0.31 3 180.0 ! og/sng thp CC321C CC321C CC321D OC3C61 0.31 3 180.0 ! og/sng thp CC321C CC311C CC321D OC3C61 0.31 3 180.0 ! og/sng thp CC321C CC321C CC311D OC3C61 0.31 3 180.0 ! og/sng thp CC311C CC321C CC321C OC3C61 0.31 3 180.0 ! og/sng thp CC311C CC321C CC321D OC3C61 0.31 3 180.0 ! og/sng thp OC301 CC311C CC321C CC321C 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC301 CC311C CC321C CC321D 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC301 CC311D CC321C CC321C 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC302 CC311D CC321C CC321C 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC2D2 CC2O2 CC321 CC331 0.05 6 180.0 ! par22 X CT2 CC X CC321C CC311C CC321 OC301 1.10 1 180.0 ! og compounds 11 and 12 CC321C CC311C CC321 OC301 0.07 2 180.0 ! " MCSA fit CC321C CC311C CC321 OC301 0.15 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* !CC3161 CC3163 CC321 OC301 1.10 1 180.0 ! og compounds 11 and 12 !CC3161 CC3163 CC321 OC301 0.07 2 180.0 ! " MCSA fit !CC3161 CC3163 CC321 OC301 0.15 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 CC3163 CC321 OC301 0.50 1 180.0 ! dpatel, modified CC3161 CC3163 CC321 OC301 0.37 2 180.0 ! LS fit CC3161 CC3163 CC321 OC301 0.15 3 0.0 ! ! monosaccharide CCCN NC2D1 CC3161 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X NC2D1 CC3161 CC3161 CC3261 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC312 CC3163 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X ! monosaccharide CCOC ! C2-C1-O5-C5 CC3161 CC3162 OC3C61 CC3163 0.20 3 0.0 ! og/sng thp CC3161 CC3162 OC3C61 CC3263 0.20 3 0.0 ! og/sng thp ! C4-C5-O5-C1 CC3161 CC3163 OC3C61 CC3162 0.20 3 0.0 ! og/sng thp CC3161 CC3163 OC3C61 CC3062 0.20 3 0.0 ! og/sng thp CC3161 CC3263 OC3C61 CC3162 0.20 3 0.0 ! og/sng thp ! C6-C5-O5-C1(anomeric) CC321 CC3163 OC3C61 CC3162 0.20 3 0.0 ! og/sng thp CC312 CC3163 OC3C61 CC3062 0.20 3 0.0 ! og/sng thp CC331 CC3163 OC3C61 CC3162 0.20 3 0.0 ! og/sng thp CC2O2 CC3163 OC3C61 CC3162 0.20 3 0.0 ! og/sng thp CC2O2 CC3062 OC3C61 CC3163 0.20 3 0.0 ! og/sng thp ! other CC331 OC301 CC311 CC331 0.40 1 0.0 ! par35 CC331 OC301 CC311 CC331 0.49 3 0.0 ! " CC33A CC32A OC30A CC33A CC331 OC301 CC301 CC331 0.40 1 0.0 ! par35 CC331 OC301 CC301 CC331 0.49 3 0.0 ! " CC33A CC32A OC30A CC33A CC3162 OC301 CC321 CC321 0.40 1 0.0 ! par35 CC3162 OC301 CC321 CC321 0.49 3 0.0 ! " CC33A CC32A OC30A CC32A CC2O2 CC301 OC301 CC331 0.20 3 0.0 ! og/sng thp CC321C CC321C OC3C61 CC321C CC2O2 CC311 OC301 CC331 0.20 3 0.0 ! og/sng thp CC321C CC321C OC3C61 CC321C CC3261 CC3062 OC3C61 CC3163 0.20 3 0.0 ! og/sng thp ! model compound CCOC CC311C CC321C OC3C61 CC321D 0.20 3 0.0 ! og/sng thp CC321C CC321C OC3C61 CC321C 0.20 3 0.0 ! og/sng thp CC321C CC321C OC3C61 CC321D 0.20 3 0.0 ! og/sng thp CC321C CC321D OC3C61 CC311C 0.20 3 0.0 ! og/sng thp CC321C CC321C OC3C61 CC311D 0.20 3 0.0 ! og/sng thp CC321C CC321D OC3C61 CC321C 0.20 3 0.0 ! og/sng thp CC311C CC321D OC3C61 CC321C 0.20 3 0.0 ! og/sng thp CC321C CC311C OC3C61 CC321D 0.20 3 0.0 ! og/sng thp CC321C CC311D OC3C61 CC321C 0.20 3 0.0 ! og/sng thp CC321C CC311D OC301 CC331 0.22 1 0.0 ! og OMeTHP compounds 2 and 3 CC321C CC311D OC301 CC331 0.28 2 180.0 ! " MCSA fit CC321C CC311D OC301 CC331 0.89 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 CC3162 OC301 CC331 0.22 1 0.0 ! og OMeTHP compounds 2 and 3 CC3161 CC3162 OC301 CC331 0.28 2 180.0 ! " MCSA fit CC3161 CC3162 OC301 CC331 0.89 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 CC3162 OC301 CC321 0.22 1 0.0 ! og OMeTHP compounds 2 and 3 CC3161 CC3162 OC301 CC321 0.28 2 180.0 ! " MCSA fit CC3161 CC3162 OC301 CC321 0.89 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC321C CC311D OC302 CC311D 0.73 1 0.0 ! og THP-1-O-1-THP CC321C CC311D OC302 CC311D 0.61 2 180.0 ! " MCSA fit CC321C CC311D OC302 CC311D 0.00 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 CC3162 OC302 CC3162 0.73 1 0.0 ! og THP-1-O-1-THP CC3161 CC3162 OC302 CC3162 0.61 2 180.0 ! " MCSA fit CC3161 CC3162 OC302 CC3162 0.00 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC321C CC311D OC301 CC311C 0.41 1 180.0 ! og THP-1-O-2-CYHX CC321C CC311D OC301 CC311C 0.66 2 180.0 ! " MCSA fit CC321C CC311D OC301 CC311C 1.60 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 CC3162 OC301 CC3161 0.41 1 180.0 ! og THP-1-O-2-CYHX CC3161 CC3162 OC301 CC3161 0.66 2 180.0 ! " MCSA fit CC3161 CC3162 OC301 CC3161 1.60 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC321D CC311C OC301 CC311D 0.13 1 180.0 ! og THP-1-O-2-CYHX CC321D CC311C OC301 CC311D 0.25 2 180.0 ! " MCSA fit CC321D CC311C OC301 CC311D 0.06 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3162 CC3161 OC301 CC3162 0.13 1 180.0 ! og THP-1-O-2-CYHX CC3162 CC3161 OC301 CC3162 0.25 2 180.0 ! " MCSA fit CC3162 CC3161 OC301 CC3162 0.06 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC321C CC311C OC301 CC311D 0.13 1 180.0 ! og THP-1-O-2-CYHX CC321C CC311C OC301 CC311D 0.25 2 180.0 ! " MCSA fit CC321C CC311C OC301 CC311D 0.06 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 CC3161 OC301 CC3162 0.13 1 180.0 ! og THP-1-O-2-CYHX CC3161 CC3161 OC301 CC3162 0.25 2 180.0 ! " MCSA fit CC3161 CC3161 OC301 CC3162 0.06 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3163 CC3161 OC301 CC3162 0.13 1 180.0 ! og THP-1-O-2-CYHX CC3163 CC3161 OC301 CC3162 0.25 2 180.0 ! " MCSA fit CC3163 CC3161 OC301 CC3162 0.06 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC321D OC3C61 CC311C CC321 0.284 3 0.0 ! from CC321C OC3C61 CC311D HCA1 CC311C CC321 OC301 CC331 0.64 1 180.0 ! og compounds 11 and 12 CC311C CC321 OC301 CC331 0.03 2 180.0 ! " MCSA fit CC311C CC321 OC301 CC331 0.61 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3163 CC321 OC301 CC3162 0.64 1 180.0 ! og compounds 11 and 12 CC3163 CC321 OC301 CC3162 0.03 2 180.0 ! " MCSA fit CC3163 CC321 OC301 CC3162 0.61 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* ! monosaccharide OCCO ! (H)O-C-C-O(H) OC311 CC3161 CC3161 OC311 2.65 1 180.0 ! og ethylene glycol combo OC311 CC3161 CC3161 OC311 0.00 2 0.0 ! " OC311 CC3161 CC3161 OC311 0.13 3 180.0 ! " ! (H)O-C(anomeric)-C-O(H) OC311 CC3162 CC3161 OC311 2.65 1 180.0 ! og ethylene glycol combo OC311 CC3162 CC3161 OC311 0.00 2 0.0 ! " OC311 CC3162 CC3161 OC311 0.13 3 180.0 ! " ! (C)O-C(anomeric)-C-O(H) OC301 CC3162 CC3161 OC311 2.65 1 180.0 ! og ethylene glycol combo OC301 CC3162 CC3161 OC311 0.00 2 0.0 ! " OC301 CC3162 CC3161 OC311 0.13 3 180.0 ! " OC302 CC3162 CC3161 OC311 2.65 1 180.0 ! og ethylene glycol combo OC302 CC3162 CC3161 OC311 0.00 2 0.0 ! " OC302 CC3162 CC3161 OC311 0.13 3 180.0 ! " ! (C)O-C-C-O(H) OC301 CC3161 CC3161 OC311 2.65 1 180.0 ! og ethylene glycol combo OC301 CC3161 CC3161 OC311 0.00 2 0.0 ! " OC301 CC3161 CC3161 OC311 0.13 3 180.0 ! " OC301 CC3161 CC3162 OC311 2.65 1 180.0 ! og ethylene glycol combo OC301 CC3161 CC3162 OC311 0.00 2 0.0 ! " OC301 CC3161 CC3162 OC311 0.13 3 180.0 ! " ! (C)O-C-C-O(C) OC301 CC3161 CC3162 OC301 0.59 1 180.0 ! par35 OC30A CC32A CC32A OC30A OC301 CC3161 CC3162 OC301 1.16 2 0.0 ! " og/rmv RESMOR and FABYOW10 ! polyol OCCO ! (H)O-C-C-O(H) OC311 CC312 CC322 OC311 1.34 1 180.0 ! erh n=6 polyol OC311 CC312 CC322 OC311 1.19 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd OC311 CC312 CC322 OC311 2.58 3 0.0 ! " O2-C2-C1-O1 OC311 CC312 CC312 OC311 1.34 1 180.0 ! erh n=6 polyol OC311 CC312 CC312 OC311 1.19 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd OC311 CC312 CC312 OC311 2.58 3 0.0 ! " O2-C2-C3-O3 ! other OC301 CC3161 CC3162 OC3C61 2.75 1 180.0 ! from OC301 CC3161 CC3162 OC3C61 0.26 2 180.0 ! " OC311 CC3161 CC3162 OC3C61 OC301 CC3161 CC3162 OC3C61 0.10 3 0.0 ! " OC301 CC3161 CC3163 OC3C61 1.36 1 180.0 ! from OC301 CC3161 CC3163 OC3C61 0.16 2 0.0 ! " OC311 CC3161 CC3163 OC3C61 OC301 CC3161 CC3163 OC3C61 1.01 3 0.0 ! " OC2D2 CC2O2 CC311 OC301 0.64 2 180.0 ! og amop mp2/ccpvtz OC301 CC301 CC2O2 OC2D2 0.64 2 180.0 ! og amop mp2/ccpvtz OC3C61 CC3163 CC2O2 OC2D2 0.64 2 180.0 ! og amop mp2/ccpvtz OC3C61 CC3062 CC2O2 OC2D2 0.64 2 180.0 ! from OC301 CC301 CC2O2 OC2D2 OC311 CC301 CC2O2 OC2D2 1.11 2 180.0 ! og amol mp2/ccpvtz OC311 CC3062 CC2O2 OC2D2 1.11 2 180.0 ! from OC311 CC301 CC2O2 OC2D2 ! model compound OCCO OC311M CC321 CC321 OC311M 0.33 1 0.0 ! og ethylene glycol combo_star OC311M CC321 CC321 OC311M 2.17 2 0.0 ! " *** ONLY for RESI EGLY *** OC311M CC321 CC321 OC311M 0.45 3 0.0 ! " use "combo" for all else OC301 CC311C CC321C OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC301 CC311C CC321D OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC301 CC321 CC311C OC3C61 1.93 1 180.0 ! og compounds 11 and 12 OC301 CC321 CC311C OC3C61 0.43 2 0.0 ! " MCSA fit OC301 CC321 CC311C OC3C61 0.12 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* !OC301 CC321 CC3163 OC3C61 1.93 1 180.0 ! og compounds 11 and 12 !OC301 CC321 CC3163 OC3C61 0.43 2 0.0 ! " MCSA fit !OC301 CC321 CC3163 OC3C61 0.12 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC301 CC321 CC3163 OC3C61 1.4906 1 180.00 !dpatel modified by LS fitting OC301 CC321 CC3163 OC3C61 0.3759 2 0.00 ! " OC301 CC321 CC3163 OC3C61 0.5916 3 0.00 ! " ! monosaccharide HOCH HCP1 OC311 CC3161 HCA1 0.18 3 0.0 ! og methanol HCP1 OC311 CC3162 HCA1 0.18 3 0.0 ! og methanol HCP1 OC311 CC321 HCA2 0.18 3 0.0 ! og methanol ! polyols HOCH HCP1 OC311 CC322 HCA2 0.18 3 0.0 ! og methanol HCP1 OC311 CC312 HCA1 0.18 3 0.0 ! og methanol ! model compound HCOH HCA3 CC331 OC311M HCP1 0.18 3 0.0 ! og methanol HCA2 CC321 OC311M HCP1 0.18 3 0.0 ! og methanol HCA2 CC321 OC311M HCP1M 0.18 3 0.0 ! og methanol for egly HCA1 CC311 OC311M HCP1 0.18 3 0.0 ! og methanol ! monosaccharide HCCO HCA1 CC3161 CC3161 OC311 0.14 3 0.0 ! og ethanol HCA1 CC3161 CC3162 OC311 0.14 3 0.0 ! og ethanol HCA2 CC3261 CC3161 OC311 0.14 3 0.0 ! og ethanol HCA2 CC3261 CC3062 OC311 0.14 3 0.0 ! og ethanol HCA1 CC3162 CC3161 OC311 0.14 3 0.0 ! og ethanol HCA1 CC3163 CC3161 OC311 0.14 3 0.0 ! og ethanol HCA1 CC3163 CC321 OC311 0.14 3 0.0 ! og ethanol HCA1 CC3163 CC312 OC311 0.14 3 0.0 ! og ethanol HCA2 CC3263 CC3161 OC311 0.14 3 0.0 ! og ethanol HCA3 CC331 CC301 OC311 0.14 3 0.0 ! og ethanol HCA1 CC3161 CC3163 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3263 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC3161 CC3162 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA2 CC3261 CC3062 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC3161 CC3162 OC301 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3162 OC302 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC312 CC3163 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA2 CC321 CC3163 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA3 CC331 CC3163 OC3C61 0.20 3 0.0 ! par27 X CTL1 CTL3 X HCA3 CC331 CC311 OC301 0.20 3 0.0 ! par27 X CTL1 CTL3 X HCA3 CC331 CC301 OC301 0.20 3 0.0 ! par27 X CTL1 CTL3 X HCA2 CC321 CC321 OC301 0.19 3 0.0 ! par27 X CTL2 CTL2 X HCA1 CC311 CC2O2 OC2D2 0.05 6 180.0 ! par22 X CT1 CC X HCA1 CC3163 CC2O2 OC2D2 0.05 6 180.0 ! par22 X CT1 CC X HCA3 CC331 CC2O1 OC2D1 0.00 3 180.0 ! par22 O C CT3 HA ! polyols HCA2 CC322 CC312 OC311 0.14 3 0.0 ! og ethanol HCA1 CC312 CC322 OC311 0.14 3 0.0 ! og ethanol HCA1 CC312 CC312 OC311 0.14 3 0.0 ! og ethanol ! model compound HCCO OC311M CC321 CC331 HCA3 0.14 3 0.0 ! og ethanol OC311M CC311 CC331 HCA3 0.14 3 0.0 ! og ethanol OC311M CC321 CC321 HCA2 0.14 3 0.0 ! og ethanol OC3C61 CC321C CC321C HCA2 0.16 3 0.0 ! thp H-Cring-Cring-O OC3C61 CC321D CC321C HCA2 0.16 3 0.0 ! thp H-Cring-Cring-O OC3C61 CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC3C61 CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC3C61 CC311C CC321 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC3C61 CC321C CC311C HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X OC3C61 CC321D CC311C HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC301 CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC302 CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC301 CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC301 CC321 CC311C HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC301 CC321 CC3163 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC301 CC3161 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X OC301 CC311C CC321D HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC301 CC3161 CC3162 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X OC301 CC3161 CC3163 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA2 CC321 CC2O2 OC2D2 0.05 6 180.0 ! par22 X CT2 CC X ! HCCN HCA1 CC3161 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3162 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3163 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X NC2D1 CC311 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X NC2D1 CC2O1 CC331 HCA3 0.00 3 0.0 ! par22 NH1 C CT3 HA ! OCCN OC301 CC3162 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X OC311 CC3162 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X OC301 CC3161 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X OC311 CC3161 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X OC3C61 CC3162 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X OC3C61 CC3163 CC3161 NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X ! OCNC OC2D1 CC2O1 NC2D1 CC311 2.50 2 180.0 ! par22 O C NH1 CT1 OC2D1 CC2O1 NC2D1 CC3161 2.50 2 180.0 ! par22 O C NH1 CT1 OC2D1 CC2O1 NC2D1 CC331 2.50 2 180.0 ! par22 O C NH1 CT3 ! CNCC CC311 NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT1 NH1 C CT3 CC311 NC2D1 CC2O1 CC331 2.50 2 180.0 ! " CC3161 NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT1 NH1 C CT3 CC3161 NC2D1 CC2O1 CC331 2.50 2 180.0 ! " CC331 NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT3 NH1 C CT3 CC331 NC2D1 CC2O1 CC331 2.50 2 180.0 ! " CC2O1 NC2D1 CC311 CC331 0.50 1 180.0 ! og fit to IPAA CC2O1 NC2D1 CC3161 CC3162 0.50 1 180.0 ! og fit to IPAA CC2O1 NC2D1 CC3161 CC3161 0.50 1 180.0 ! og fit to IPAA CC2O1 NC2D1 CC3161 CC3163 0.50 1 180.0 ! og fit to IPAA ! monosaccharide HCCH HCA1 CC3161 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3162 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3163 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3263 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA2 CC3261 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC3163 CC321 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC3163 CC312 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC311C CC321D HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC311C CC321 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC311 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X HCA1 CC3163 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X HCA2 CC321 CC321 HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X HCA2 CC321C CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X HCA2 CC321D CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X HCA2 CC321 CC331 HCA3 0.16 3 0.0 ! par27 X CTL2 CTL3 X ! polyols HCCH HCA1 CC312 CC322 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC312 CC312 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC312 CC2O4 HCR1 0.00 6 180.0 ! par22 X CT3 CD X ! pyranose HCOC HCA1 CC3162 OC3C61 CC3163 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A HCA1 CC3162 OC3C61 CC3263 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A;erh transferred by analogy HCA1 CC3163 OC3C61 CC3162 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A HCA1 CC3163 OC3C61 CC3062 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A HCA2 CC3263 OC3C61 CC3162 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A;erh transferred by analogy HCA1 CC311 OC301 CC331 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC311 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A CC301 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A CC331 OC301 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC331 OC301 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC321 OC301 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC321C OC3C61 CC321C HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC321D OC3C61 CC321C HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC311D OC3C61 CC321C HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC321C OC3C61 CC321D HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC311C OC3C61 CC321D HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC321C OC3C61 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC321D OC3C61 CC311C HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC311C OC301 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC3161 OC301 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC311D OC302 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC3162 OC302 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC311D OC301 CC311C HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC3162 OC301 CC3161 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC321 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A CC311D OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A CC3162 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A CC3162 OC301 CC321 HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC331 OC301 CC321 HCA2 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC33A ! monosaccharide HCCC HCA1 CC3161 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3162 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3161 CC3163 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3161 CC3261 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3161 CC3263 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3163 CC312 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC312 CC312 CC322 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC312 CC3163 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3161 CC3162 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3163 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3163 CC312 CC312 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA2 CC3263 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC3161 CC3163 CC321 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3163 CC331 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3163 CC2O2 0.20 3 0.0 ! par27 X CTL1 CTL1 X HCA1 CC3161 CC3261 CC3062 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA2 CC321 CC311C CC321C 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA2 CC321 CC3163 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA2 CC3261 CC3062 CC2O2 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA2 CC3261 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA3 CC331 CC3163 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL3 X CC2O2 CC311 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X CC2O2 CC301 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X ! polyols HCCC CC312 CC312 CC312 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3163 CC312 CC312 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC312 CC312 CC322 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC322 CC312 CC322 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X ! model compound HCCC CC321C CC321C CC311C HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321C CC321C CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321D CC321C CC311C HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321 CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321C CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321C CC311C CC321D HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321D CC311C CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC331 CC311 CC331 HCA3 0.20 3 0.0 ! par27 X CTL1 CTL3 X CC311C CC321C CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X CC311C CC321C CC321D HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X CC321 CC321 CC321 HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X CC331 CC321 CC321 HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X CC321C CC321C CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X CC321C CC321C CC321D HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X CC321D CC321C CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X CC311D CC321C CC321C HCA2 0.19 3 0.0 ! par27 X CTL2 CTL2 X CC321 CC321 CC331 HCA3 0.16 3 0.0 ! par27 X CTL2 CTL3 X CC2O2 CC321 CC331 HCA3 0.16 3 0.0 ! par27 X CTL2 CTL3 X ! HNCC HCP1 NC2D1 CC3161 CC3161 0.00 1 0.0 ! par22 H NH1 CT1 CT1 HCP1 NC2D1 CC3161 CC3162 0.00 1 0.0 ! par22 H NH1 CT1 CT1 HCP1 NC2D1 CC3161 CC3163 0.00 1 0.0 ! par22 H NH1 CT1 CT1 HCP1 NC2D1 CC311 CC331 0.00 1 0.00 ! par22 H NH1 CT1 CT3 HCP1 NC2D1 CC2O1 CC331 2.50 2 180.0 ! par22 H NH1 C CT3 ! HNCH HCP1 NC2D1 CC3161 HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 H HCP1 NC2D1 CC311 HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 H HCP1 NC2D1 CC331 HCA3 0.00 3 0.0 ! par22 HA CT3 NH1 H ! HNCO HCP1 NC2D1 CC2O1 OC2D1 2.50 2 180.0 ! par22 O C NH1 H ! CNCH CC2O1 NC2D1 CC3161 HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 C CC2O1 NC2D1 CC311 HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 C CC2O1 NC2D1 CC331 HCA3 0.00 3 0.0 ! par22 HA CT3 NH1 C ! polyols HOCC CC312 CC322 OC311 HCP1 0.35 1 0.0 ! erh n=6 polyol CC312 CC322 OC311 HCP1 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC322 OC311 HCP1 0.19 3 180.0 ! " C2-C1-O1-HO1 CC322 CC312 OC311 HCP1 0.35 1 0.0 ! erh n=6 polyol CC322 CC312 OC311 HCP1 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC322 CC312 OC311 HCP1 0.19 3 180.0 ! " C1-C2-O2-HO2 CC312 CC312 OC311 HCP1 0.35 1 0.0 ! erh n=6 polyol CC312 CC312 OC311 HCP1 0.37 2 0.0 ! " RIMP2/cc-pVTZ//MP2/631gd CC312 CC312 OC311 HCP1 0.19 3 180.0 ! " C2-C3-O3-HO3 ! model compound HOCC CC2O2 CC301 OC311 HCP1 0.82 3 180.0 ! og amol mp2/ccpvtz CC2O2 CC3062 OC311 HCP1 0.82 3 180.0 ! from CC2O2 CC301 OC311 HCP1 HCP1 OC311 CC301 CC331 0.24 3 0.0 ! og ethanol HCP1 OC311 CC301 CC331 0.14 2 0.0 ! " HCP1 OC311 CC301 CC331 1.13 1 0.0 ! " HCP1 OC311M CC321 CC331 0.24 3 0.0 ! og ethanol HCP1 OC311M CC321 CC331 0.14 2 0.0 ! " HCP1 OC311M CC321 CC331 1.13 1 0.0 ! " HCP1 OC311M CC311 CC331 0.24 3 0.0 ! og ethanol HCP1 OC311M CC311 CC331 0.14 2 0.0 ! " HCP1 OC311M CC311 CC331 1.13 1 0.0 ! " HCP1M OC311M CC321 CC321 0.40 1 180.0 ! og ethylene glycol combo_star HCP1M OC311M CC321 CC321 0.01 2 0.0 ! " *** NOT suitable for HCP1M OC311M CC321 CC321 0.26 3 0.0 ! " *** HO-C-C-C- type alcohols ! model compound OCOC OC311 CC301 OC301 CC331 0.41 1 180.0 ! from OC311 CC301 OC301 CC331 0.89 2 0.0 ! " CC3163 OC3C61 CC3162 OC311 OC311 CC301 OC301 CC331 0.05 3 0.0 ! " CC321C OC3C61 CC311D OC301 0.62 1 0.0 ! og OMeTHP compounds 2 and 3 CC321C OC3C61 CC311D OC301 1.54 2 0.0 ! " MCSA fit CC321C OC3C61 CC311D OC301 0.48 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC321C OC3C61 CC311D OC302 0.62 1 0.0 ! og OMeTHP compounds 2 and 3 CC321C OC3C61 CC311D OC302 1.54 2 0.0 ! " MCSA fit CC321C OC3C61 CC311D OC302 0.48 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3163 OC3C61 CC3162 OC301 0.41 1 180.0 ! og from CC3163 OC3C61 CC3162 OC301 0.89 2 0.0 ! " CC3163 OC3C61 CC3162 OC311 CC3163 OC3C61 CC3162 OC301 0.05 3 0.0 ! " CC3163 OC3C61 CC3162 OC302 0.41 1 180.0 ! og from CC3163 OC3C61 CC3162 OC302 0.89 2 0.0 ! " CC3163 OC3C61 CC3162 OC311 CC3163 OC3C61 CC3162 OC302 0.05 3 0.0 ! " CC331 OC301 CC311D OC3C61 0.14 1 0.0 ! og OMeTHP compounds 2 and 3 CC331 OC301 CC311D OC3C61 0.97 2 0.0 ! " MCSA fit CC331 OC301 CC311D OC3C61 0.11 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC331 OC301 CC3162 OC3C61 0.14 1 0.0 ! og OMeTHP compounds 2 and 3 CC331 OC301 CC3162 OC3C61 0.97 2 0.0 ! " MCSA fit CC331 OC301 CC3162 OC3C61 0.11 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC321 OC301 CC3162 OC3C61 0.14 1 0.0 ! og OMeTHP compounds 2 and 3 CC321 OC301 CC3162 OC3C61 0.97 2 0.0 ! " MCSA fit CC321 OC301 CC3162 OC3C61 0.11 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC311D OC302 CC311D OC3C61 0.53 1 0.0 ! og THP-1-O-1-THP CC311D OC302 CC311D OC3C61 0.74 2 0.0 ! " MCSA fit CC311D OC302 CC311D OC3C61 0.16 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3162 OC302 CC3162 OC3C61 0.53 1 0.0 ! og THP-1-O-1-THP CC3162 OC302 CC3162 OC3C61 0.74 2 0.0 ! " MCSA fit CC3162 OC302 CC3162 OC3C61 0.16 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC311C OC301 CC311D OC3C61 0.05 1 180.0 ! og THP-1-O-2-CYHX CC311C OC301 CC311D OC3C61 0.91 2 0.0 ! " MCSA fit CC311C OC301 CC311D OC3C61 1.27 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 OC301 CC3162 OC3C61 0.05 1 180.0 ! og THP-1-O-2-CYHX CC3161 OC301 CC3162 OC3C61 0.91 2 0.0 ! " MCSA fit CC3161 OC301 CC3162 OC3C61 1.27 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* ! HOCO HCP1 OC311 CC301 OC301 1.55 1 0.0 !from HCP1 OC311 CC3162 OC3C61 HCP1 OC311 CC301 OC301 1.17 2 0.0 ! " HCP1 OC311 CC301 OC301 1.07 3 0.0 ! " ! og and sng automated fitting of monosaccahride energies ! RMSE of 1.68 kcal/mol for 1860 hexopyranose MP2/cc-pVTZ//MP2/6-31G(d) energies ! CC3163 CC321 OC311 HCP1 0.29 1 0.0 CC3163 CC321 OC311 HCP1 0.62 2 0.0 CC3163 CC321 OC311 HCP1 0.05 3 0.0 CC3161 CC3162 OC311 HCP1 0.29 1 0.0 CC3161 CC3162 OC311 HCP1 0.62 2 0.0 CC3161 CC3162 OC311 HCP1 0.05 3 0.0 HCP1 OC311 CC3162 OC3C61 1.55 1 0.0 HCP1 OC311 CC3162 OC3C61 1.17 2 0.0 HCP1 OC311 CC3162 OC3C61 1.07 3 0.0 CC3162 CC3161 OC311 HCP1 0.29 1 0.0 CC3162 CC3161 OC311 HCP1 0.62 2 0.0 CC3162 CC3161 OC311 HCP1 0.05 3 0.0 CC3161 CC3161 OC311 HCP1 0.29 1 0.0 CC3161 CC3161 OC311 HCP1 0.62 2 0.0 CC3161 CC3161 OC311 HCP1 0.05 3 0.0 CC3163 CC3161 OC311 HCP1 0.29 1 0.0 CC3163 CC3161 OC311 HCP1 0.62 2 0.0 CC3163 CC3161 OC311 HCP1 0.05 3 0.0 OC311 CC3161 CC3162 OC3C61 2.75 1 180.0 OC311 CC3161 CC3162 OC3C61 0.26 2 180.0 OC311 CC3161 CC3162 OC3C61 0.10 3 0.0 CC3163 OC3C61 CC3162 OC311 0.41 1 180.0 CC3163 OC3C61 CC3162 OC311 0.89 2 0.0 CC3163 OC3C61 CC3162 OC311 0.05 3 0.0 OC311 CC3161 CC3163 OC3C61 1.36 1 180.0 OC311 CC3161 CC3163 OC3C61 0.16 2 0.0 OC311 CC3161 CC3163 OC3C61 1.01 3 0.0 OC311 CC321 CC3163 OC3C61 0.75 1 180.0 OC311 CC321 CC3163 OC3C61 0.17 2 0.0 OC311 CC321 CC3163 OC3C61 0.25 3 180.0 ! og empirical lower barrier by 1.5 kcal ! og transferred by analogy from above for ne5ac CC3163 OC3C61 CC3062 OC311 0.41 1 180.0 !from CC3163 OC3C61 CC3162 OC311 CC3163 OC3C61 CC3062 OC311 0.89 2 0.0 ! " CC3163 OC3C61 CC3062 OC311 0.05 3 0.0 ! " HCP1 OC311 CC3062 OC3C61 1.55 1 0.0 ! from HCP1 OC311 CC3162 OC3C61 HCP1 OC311 CC3062 OC3C61 1.17 2 0.0 ! " HCP1 OC311 CC3062 OC3C61 1.07 3 0.0 ! " CC3261 CC3062 OC311 HCP1 0.29 1 0.0 ! from CC3161 CC3162 OC311 HCP1 CC3261 CC3062 OC311 HCP1 0.62 2 0.0 ! " CC3261 CC3062 OC311 HCP1 0.05 3 0.0 ! " CC3163 CC312 OC311 HCP1 0.29 1 0.0 ! from CC3163 CC321 OC311 HCP1 CC3163 CC312 OC311 HCP1 0.62 2 0.0 ! " CC3163 CC312 OC311 HCP1 0.05 3 0.0 ! OC311 CC312 CC3163 OC3C61 0.75 1 180.0 ! from OC311 CC321 CC3163 OC3C61 OC311 CC312 CC3163 OC3C61 0.17 2 0.0 ! " OC311 CC312 CC3163 OC3C61 0.25 3 180.0 ! " CC3261 CC3161 OC311 HCP1 0.29 1 0.0 ! from CC3161 CC3161 OC311 HCP1 CC3261 CC3161 OC311 HCP1 0.62 2 0.0 ! " CC3261 CC3161 OC311 HCP1 0.05 3 0.0 ! " ! og transferred from above by analogy for xyl CC3263 CC3161 OC311 HCP1 0.29 1 0.0 CC3263 CC3161 OC311 HCP1 0.62 2 0.0 CC3263 CC3161 OC311 HCP1 0.05 3 0.0 CC3263 OC3C61 CC3162 OC311 0.41 1 180.0 CC3263 OC3C61 CC3162 OC311 0.89 2 0.0 CC3263 OC3C61 CC3162 OC311 0.05 3 0.0 OC311 CC3161 CC3263 OC3C61 1.36 1 180.0 OC311 CC3161 CC3263 OC3C61 0.16 2 0.0 OC311 CC3161 CC3263 OC3C61 1.01 3 0.0 ! og transferred from hexopyranose disac by analogy for ne5ac CC3161 CC3161 OC301 CC3062 0.13 1 180.0 !from CC3161 CC3161 OC301 CC3162 CC3161 CC3161 OC301 CC3062 0.25 2 180.0 ! " CC3161 CC3161 OC301 CC3062 0.06 3 180.0 ! " CC3161 OC301 CC3062 OC3C61 0.05 1 180.0 !from CC3161 OC301 CC3162 OC3C61 CC3161 OC301 CC3062 OC3C61 0.91 2 0.0 ! " CC3161 OC301 CC3062 OC3C61 1.27 3 180.0 ! " CC3261 CC3062 OC301 CC3161 0.41 1 180.0 !from CC3161 CC3162 OC301 CC3161 CC3261 CC3062 OC301 CC3161 0.66 2 180.0 ! " CC3261 CC3062 OC301 CC3161 1.60 3 0.0 ! " CC3161 OC301 CC3062 CC2O2 0.284 3 0.0 !from CC3161 OC301 CC3162 HCA1 CC3062 OC301 CC3161 HCA1 0.284 3 0.0 !from CC3162 OC301 CC3161 HCA1 OC301 CC3062 CC2O2 OC2D2 0.64 2 180.0 !from OC301 CC301 CC2O2 OC2D2 CC3163 OC3C61 CC3062 OC301 0.41 1 180.0 !from CC3163 OC3C61 CC3162 OC301 CC3163 OC3C61 CC3062 OC301 0.89 2 0.0 ! " CC3163 OC3C61 CC3062 OC301 0.05 3 0.0 ! " HCA2 CC3261 CC3062 OC301 0.20 3 0.0 !from HCA1 CC3161 CC3162 OC301 CC3161 CC3261 CC3062 OC301 0.20 3 0.0 !from CC3161 CC3161 CC3162 OC301 OC301 CC3161 CC3161 OC301 0.59 1 180.0 !from OC301 CC3161 CC3162 OC301 OC301 CC3161 CC3161 OC301 1.16 2 0.0 ! " ! pram transferred from hexopyranose disac for xyl CC3263 CC3161 OC301 CC3162 0.13 1 180.0 ! from CC3163 CC3161 OC301 CC3162 CC3263 CC3161 OC301 CC3162 0.25 2 180.0 ! " CC3263 CC3161 OC301 CC3162 0.06 3 180.0 ! " OC301 CC3161 CC3263 HCA2 0.20 3 0.0 ! from OC301 CC3161 CC3163 HCA1 OC301 CC3161 CC3263 OC3C61 1.36 1 180.0 ! from OC301 CC3161 CC3163 OC3C61 OC301 CC3161 CC3263 OC3C61 0.16 2 0.0 ! " OC301 CC3161 CC3263 OC3C61 1.01 3 0.0 ! " CC3263 OC3C61 CC3162 OC301 0.41 1 180.0 ! from CC3163 OC3C61 CC3162 OC301 CC3263 OC3C61 CC3162 OC301 0.89 2 0.0 ! " CC3263 OC3C61 CC3162 OC301 0.05 3 0.0 ! " !! THF parameters for furanoses; viv, added by erh HCA2C2 CC322C CC322C HCA2C2 0.19 3 0.0 !alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf, viv CC322C CC322C CC322C HCA2C2 0.19 3 0.0 !alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf, viv OC3C5M CC322C CC322C HCA2C2 0.19 3 0.0 ! alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf viv CC322C CC322C CC322C CC322C 0.41 3 180.0 !cpen viv 10/4/05 !from CCP2-CCP2-CCP2-CCP2 THF, 05/30/06, viv HCA2C2 CC322C OC3C5M CC322C 0.30 3 0.0 ! THF, 05/30/06, viv OC3C5M CC322C CC322C CC322C 0.00 3 0.0 ! THF, 05/30/06, viv CC322C CC322C OC3C5M CC322C 0.50 3 0.0 ! THF, 05/30/06, viv ! THF w/Methyl ! erh added and corrected for atom type, giving better pure solvent results 7/08 CC331 CC312C CC312C CC331 0.20 3 0.0 ! par22 X CT1 CT1 X CC331 CC312C CC322C CC322C 0.20 3 0.0 ! par22 X CT1 CT2 X CC331 CC312C CC322C HCA2C2 0.20 3 0.0 ! par22 X CT1 CT2 X HCA1C2 CC312C CC331 HCA3 0.20 3 0.0 ! par22 X CT1 CT3 X CC322C CC312C CC331 HCA3 0.20 3 0.0 ! par22 X CT1 CT3 X OC3C5M CC312C CC331 HCA3 0.20 3 0.0 ! par22 X CT1 CT3 X HCA1C2 CC312C CC322C HCA2C2 0.20 3 0.0 ! par22 X CT1 CT2 X CC322C CC312C CC322C HCA2C2 0.20 3 0.0 ! par22 X CT1 CT2 X CC322C CC322C CC312C HCA1C2 0.20 3 0.0 ! par22 X CT1 CT2 X OC3C5M CC312C CC322C HCA2C2 0.20 3 0.0 ! par22 X CT1 CT2 X CC312C CC322C CC322C HCA2C2 0.19 3 0.0 ! alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf, viv CC312C CC322C CC322C CC322C 0.41 3 180.0 ! cpen viv 10/4/05 !from CCP2-CCP2-CCP2-CCP2 THF, 05/30/06, viv; CC322C CC312C CC322C CC322C 0.41 3 180.0 ! cpen viv 10/4/05 !from CCP2-CCP2-CCP2-CCP2 THF, 05/30/06, viv; HCA2C2 CC322C OC3C5M CC312C 0.30 3 0.0 ! THF, 05/30/06, viv; erh 7/08 HCA1C2 CC312C OC3C5M CC322C 0.30 3 0.0 ! THF, 05/30/06, viv; erh 7/08 OC3C5M CC312C CC322C CC322C 0.00 3 0.0 ! THF, 05/30/06, viv; erh 7/08 CC322C CC312C OC3C5M CC322C 0.50 3 0.0 ! THF, 05/30/06, viv; erh 7/08 CC322C CC322C OC3C5M CC312C 0.50 3 0.0 ! THF, 05/30/06, viv; erh 7/08 CC331 CC312C OC3C5M CC322C 0.30 3 0.0 ! THF, 05/30/06, viv ! from TF2M viv ! ! OMe-THF param for omef patch CC312C OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A HCA1C2 CC312C OC301 CC331 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A OC301 CC312C CC322C HCA2C2 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC322C CC322C CC312C OC301 0.20 3 0.0 ! par27 X CTL2 CTL1 X OC301 CC312C OC3C5M CC322C 0.30 3 0.0 ! THF, 05/30/06, viv CC322C CC312C OC301 CC331 0.21 1 180.0 ! erh OMeTHF patch for model THF CC322C CC312C OC301 CC331 0.34 2 180.0 ! " MCSA fit CC322C CC312C OC301 CC331 0.74 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC331 OC301 CC312C OC3C5M 0.08 1 0.0 ! erh OMeTHF patch for model THF CC331 OC301 CC312C OC3C5M 0.76 2 0.0 ! " MCSA fit CC331 OC301 CC312C OC3C5M 1.18 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! monosaccharide furanoses; erh modified 10/25/07!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! OCOH OC3C51 CC3152 OC311 HCP1 1.17 1 0.0 ! erh aldopentose monosac OC3C51 CC3152 OC311 HCP1 0.85 2 0.0 ! " MCSA fit OC3C51 CC3152 OC311 HCP1 0.37 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC3C51 CC3051 OC311 HCP1 0.90 1 0.0 ! erh ketopentose monosac OC3C51 CC3051 OC311 HCP1 1.14 2 0.0 ! " MCSA fit OC3C51 CC3051 OC311 HCP1 0.11 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* ! OCCH OC3C51 CC3152 CC3251 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X OC3C51 CC3051 CC3251 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X OC3C51 CC3152 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X OC3C51 CC3051 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X OC3C51 CC3153 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X OC3C51 CC3153 CC321 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X OC3C51 CC3152 CC321 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X OC3C51 CC3051 CC321 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X OC311 CC3152 CC3251 HCA2 0.14 3 0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311 OC311 CC3051 CC3251 HCA2 0.14 3 0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311 OC311 CC3051 CC321 HCA2 0.14 3 0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311; erh 3/08 OC311 CC3151 CC3251 HCA2 0.14 3 0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311 OC311 CC3151 CC3153 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3163 CC3161 OC311 OC311 CC3151 CC3152 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3162 CC3161 OC311 OC311 CC3151 CC3151 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3161 CC3161 OC311 OC311 CC3152 CC3151 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3161 CC3162 OC311 OC311 CC3051 CC3151 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3161 CC3162 OC311 OC311 CC321 CC3153 HCA1 0.14 3 0.0 ! ethanol, par_carb HCA1 CC3163 CC321 OC311 ! OCCO OC3C51 CC3153 CC3151 OC311 0.14 1 0.0 ! erh aldopentose monosac OC3C51 CC3153 CC3151 OC311 0.70 2 0.0 ! " MCSA fit OC3C51 CC3153 CC3151 OC311 0.18 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC3C51 CC3152 CC3151 OC311 1.26 1 180.0 ! erh aldopentose monosac OC3C51 CC3152 CC3151 OC311 1.27 2 0.0 ! " MCSA fit OC3C51 CC3152 CC3151 OC311 0.53 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC3C51 CC3051 CC3151 OC311 0.32 1 180.0 ! erh ketopentose monosac OC3C51 CC3051 CC3151 OC311 0.65 2 180.0 ! " MCSA fit OC3C51 CC3051 CC3151 OC311 2.62 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC3C51 CC3153 CC321 OC311 1.50 1 180.0 ! erh aldopentose monosac OC3C51 CC3153 CC321 OC311 0.58 2 0.0 ! " MCSA fit OC3C51 CC3153 CC321 OC311 0.54 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC3C51 CC3051 CC321 OC311 0.52 1 0.0 ! erh ketopentose monosac OC3C51 CC3051 CC321 OC311 1.16 2 180.0 ! " MCSA fit OC3C51 CC3051 CC321 OC311 0.33 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC311 CC3152 CC3151 OC311 2.87 1 180.0 ! erh aldopentose monosac OC311 CC3152 CC3151 OC311 0.03 2 0.0 ! " MCSA fit OC311 CC3152 CC3151 OC311 0.23 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC311 CC3051 CC3151 OC311 0.12 1 180.0 ! erh ketopentose monosac OC311 CC3051 CC3151 OC311 1.87 2 180.0 ! " MCSA fit OC311 CC3051 CC3151 OC311 1.64 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC311 CC3151 CC3151 OC311 2.87 1 180.0 ! erh aldopentose monosac OC311 CC3151 CC3151 OC311 0.03 2 0.0 ! " MCSA fit OC311 CC3151 CC3151 OC311 0.23 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC311 CC3051 CC321 OC311 0.07 1 0.0 ! erh ketopentose monosac OC311 CC3051 CC321 OC311 1.99 2 180.0 ! " MCSA fit OC311 CC3051 CC321 OC311 1.72 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* ! OCOC OC311 CC3152 OC3C51 CC3153 0.76 1 180.0 ! erh aldopentose monosac OC311 CC3152 OC3C51 CC3153 1.25 2 0.0 ! " MCSA fit OC311 CC3152 OC3C51 CC3153 0.48 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC311 CC3051 OC3C51 CC3153 0.19 1 180.0 ! erh ketopentose monosac OC311 CC3051 OC3C51 CC3153 2.85 2 180.0 ! " MCSA fit OC311 CC3051 OC3C51 CC3153 0.86 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* ! CCCC CC3152 CC3251 CC3151 CC3153 1.83 3 0.0 ! erh deoxy aldopentose MCSA fit CC3051 CC3251 CC3151 CC3153 1.83 3 0.0 ! erh xfer from deoxyaldopentose CC3152 CC3151 CC3151 CC3153 0.64 3 180.0 ! erh aldopentose MCSA fit CC3051 CC3151 CC3151 CC3153 2.37 3 0.0 ! erh ketopentose MCSA fit CC3251 CC3151 CC3153 CC321 0.20 3 0.0 ! par22 X CT1 CT1 X CC3151 CC3151 CC3153 CC321 0.20 3 0.0 ! par22 X CT1 CT1 X CC3151 CC3151 CC3051 CC321 0.20 3 0.0 ! par22 X CT1 CT1 X ! CCCO CC3152 CC3251 CC3151 OC311 0.39 1 0.0 ! erh deoxy aldopentose monosac CC3152 CC3251 CC3151 OC311 1.20 2 0.0 ! " MCSA fit CC3152 CC3251 CC3151 OC311 1.42 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3051 CC3251 CC3151 OC311 0.39 1 0.0 ! erh deoxy aldopentose monosac CC3051 CC3251 CC3151 OC311 1.20 2 0.0 ! " transferred CC3051 CC3251 CC3151 OC311 1.42 3 180.0 ! " CC3153 CC3151 CC3151 OC311 0.01 1 180.0 ! erh aldopentose monosac CC3153 CC3151 CC3151 OC311 0.72 2 0.0 ! " MCSA fit CC3153 CC3151 CC3151 OC311 0.73 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3152 CC3151 CC3151 OC311 0.81 1 180.0 ! erh aldopentose monosac CC3152 CC3151 CC3151 OC311 1.07 2 0.0 ! " MCSA fit CC3152 CC3151 CC3151 OC311 0.11 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3051 CC3151 CC3151 OC311 2.07 1 0.0 ! erh ketopentose monosac CC3051 CC3151 CC3151 OC311 2.13 2 0.0 ! " MCSA fit CC3051 CC3151 CC3151 OC311 2.71 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3251 CC3152 OC311 0.56 1 180.0 ! erh deoxy aldopentose monosac CC3151 CC3251 CC3152 OC311 0.30 2 180.0 ! " MCSA fit CC3151 CC3251 CC3152 OC311 0.35 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3251 CC3051 OC311 0.56 1 180.0 ! erh deoxy aldopentose monosac CC3151 CC3251 CC3051 OC311 0.30 2 180.0 ! " transferred CC3151 CC3251 CC3051 OC311 0.35 3 180.0 ! " CC3151 CC3151 CC3152 OC311 0.11 1 180.0 ! erh aldopentose monosac CC3151 CC3151 CC3152 OC311 0.66 2 0.0 ! " MCSA fit CC3151 CC3151 CC3152 OC311 0.02 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3151 CC3051 OC311 2.23 1 0.0 ! erh ketopentose monosac CC3151 CC3151 CC3051 OC311 3.00 2 0.0 ! " MCSA fit CC3151 CC3151 CC3051 OC311 0.88 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3153 CC321 OC311 0.01 1 0.0 ! erh aldopentose monosac CC3151 CC3153 CC321 OC311 0.14 2 0.0 ! " MCSA fit CC3151 CC3153 CC321 OC311 0.70 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3051 CC321 OC311 1.59 1 0.0 ! erh ketopentose monosac CC3151 CC3051 CC321 OC311 0.95 2 180.0 ! " MCSA fit CC3151 CC3051 CC321 OC311 1.95 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC321 CC3153 CC3151 OC311 0.76 1 180.0 ! erh aldopentose monosac CC321 CC3153 CC3151 OC311 0.40 2 180.0 ! " MCSA fit CC321 CC3153 CC3151 OC311 0.40 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC321 CC3051 CC3151 OC311 0.94 1 0.0 ! erh ketopentose monosac CC321 CC3051 CC3151 OC311 1.59 2 180.0 ! " MCSA fit CC321 CC3051 CC3151 OC311 0.84 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3151 CC3153 OC3C51 1.24 3 0.0 ! erh aldopentose monosac MCSA CC3151 CC3151 CC3152 OC3C51 1.24 3 0.0 ! erh aldopentose monosac MCSA CC3251 CC3151 CC3153 OC3C51 0.94 3 0.0 ! erh deoxy aldopentose MCSA CC3151 CC3251 CC3152 OC3C51 0.94 3 0.0 ! erh deoxy aldopentose MCSA CC3151 CC3251 CC3051 OC3C51 0.94 3 0.0 ! erh deoxy aldopentose transfer CC3151 CC3151 CC3051 OC3C51 0.62 3 0.0 ! erh ketopentose monosac MCSA ! CCOH CC3251 CC3152 OC311 HCP1 0.59 1 0.0 ! erh deoxy aldopentose monosac CC3251 CC3152 OC311 HCP1 0.38 2 0.0 ! " MCSA fit CC3251 CC3152 OC311 HCP1 0.13 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3251 CC3051 OC311 HCP1 0.59 1 0.0 ! erh deoxy aldopentose monosac CC3251 CC3051 OC311 HCP1 0.38 2 0.0 ! " transferred CC3251 CC3051 OC311 HCP1 0.13 3 0.0 ! " CC321 CC3051 OC311 HCP1 0.40 1 180.0 ! erh ketopentose monosac CC321 CC3051 OC311 HCP1 0.48 2 0.0 ! " MCSA fit CC321 CC3051 OC311 HCP1 0.19 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3152 OC311 HCP1 0.29 1 0.0 ! erh aldopentose monosac CC3151 CC3152 OC311 HCP1 0.55 2 0.0 ! " MCSA fit CC3151 CC3152 OC311 HCP1 0.08 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3051 OC311 HCP1 0.40 1 180.0 ! erh ketopentose monosac CC3151 CC3051 OC311 HCP1 0.48 2 0.0 ! " MCSA fit CC3151 CC3051 OC311 HCP1 0.19 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3151 OC311 HCP1 0.29 1 0.0 ! erh aldopentose monosac CC3151 CC3151 OC311 HCP1 0.55 2 0.0 ! " MCSA fit CC3151 CC3151 OC311 HCP1 0.08 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3152 CC3151 OC311 HCP1 0.29 1 0.0 ! erh aldopentose monosac CC3152 CC3151 OC311 HCP1 0.55 2 0.0 ! " MCSA fit CC3152 CC3151 OC311 HCP1 0.08 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3051 CC3151 OC311 HCP1 0.40 1 180.0 ! erh ketopentose monosac CC3051 CC3151 OC311 HCP1 0.48 2 0.0 ! " MCSA fit CC3051 CC3151 OC311 HCP1 0.19 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3251 CC3151 OC311 HCP1 0.59 1 0.0 ! erh deoxy aldopentose monosac CC3251 CC3151 OC311 HCP1 0.38 2 0.0 ! " MCSA fit CC3251 CC3151 OC311 HCP1 0.13 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3153 CC3151 OC311 HCP1 0.29 1 0.0 ! erh aldopentose monosac CC3153 CC3151 OC311 HCP1 0.55 2 0.0 ! " MCSA fit CC3153 CC3151 OC311 HCP1 0.08 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3153 CC321 OC311 HCP1 0.12 1 0.0 ! erh aldopentose monosac CC3153 CC321 OC311 HCP1 0.42 2 0.0 ! " MCSA fit CC3153 CC321 OC311 HCP1 0.29 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3051 CC321 OC311 HCP1 0.40 1 180.0 ! erh ketopentose monosac CC3051 CC321 OC311 HCP1 0.48 2 0.0 ! " MCSA fit CC3051 CC321 OC311 HCP1 0.19 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* ! CCCH CC3152 CC3251 CC3151 HCA1 0.20 3 0.0 ! par22 X CT2 CT1 X CC3051 CC3251 CC3151 HCA1 0.20 3 0.0 ! par22 X CT2 CT1 X CC3151 CC3251 CC3152 HCA1 0.20 3 0.0 ! par22 X CT2 CT1 X CC3151 CC3151 CC3152 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X CC3151 CC3151 CC3153 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X CC3151 CC3153 CC321 HCA2 0.20 3 0.0 ! par22 X CT2 CT1 X CC3151 CC3152 CC321 HCA2 0.20 3 0.0 ! par22 X CT2 CT1 X erh 3/08 CC3151 CC3051 CC321 HCA2 0.20 3 0.0 ! par22 X CT2 CT1 X erh 3/08 CC3153 CC3151 CC3251 HCA2 0.20 3 0.0 ! par22 X CT2 CT1 X CC3153 CC3151 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X CC3152 CC3151 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X CC3051 CC3151 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X CC321 CC3153 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X CC321 CC3152 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X erh3/08 CC321 CC3051 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X erh3/08 CC3251 CC3151 CC3153 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X ! COCC CC3152 OC3C51 CC3153 CC3151 1.00 3 0.0 ! erh aldopentose MCSA CC3153 OC3C51 CC3152 CC3151 1.00 3 0.0 ! erh aldopentose MCSA CC3153 OC3C51 CC3152 CC3251 0.45 3 0.0 ! erh deoxy aldopentose MCSA CC3153 OC3C51 CC3051 CC3151 0.61 3 0.0 ! erh ketopentose MCSA CC3153 OC3C51 CC3051 CC3251 0.61 3 0.0 ! erh from ketopentose CC3051 OC3C51 CC3153 CC3151 0.43 3 0.0 ! erh ketopentose MCSA CC3152 OC3C51 CC3153 CC321 0.30 3 0.0 ! TF2M par_carb CC331C CC322C OC3C5M CC322C CC3051 OC3C51 CC3153 CC321 2.58 1 0.0 ! erh ketopentose monosac CC3051 OC3C51 CC3153 CC321 0.24 2 180.0 ! " MCSA fit CC3051 OC3C51 CC3153 CC321 0.36 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3153 OC3C51 CC3051 CC321 0.24 1 0.0 ! erh ketopentose monosac CC3153 OC3C51 CC3051 CC321 3.00 2 180.0 ! " MCSA fit CC3153 OC3C51 CC3051 CC321 1.38 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* ! COCH CC3152 OC3C51 CC3153 HCA1 0.30 3 0.0 ! THF par_carb HCA2C2 CC322C OC3C5M CC322C CC3051 OC3C51 CC3153 HCA1 0.30 3 0.0 ! THF par_carb HCA2C2 CC322C OC3C5M CC322C CC3153 OC3C51 CC3152 HCA1 0.30 3 0.0 ! THF par_carb HCA2C2 CC322C OC3C5M CC322C ! HCCH HCA1 CC3152 CC3251 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X HCA2 CC3251 CC3151 HCA1 0.20 3 0.0 ! par22 X CT2 CT1 X HCA1 CC3151 CC3153 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X HCA1 CC3151 CC3152 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X HCA1 CC3151 CC3151 HCA1 0.20 3 0.0 ! par22 X CT1 CT1 X HCA1 CC3153 CC321 HCA2 0.20 3 0.0 ! par22 X CT1 CT2 X ! HOCH HCP1 OC311 CC3152 HCA1 0.18 3 0.0 ! methanol par_carb HCP1 OC311 CC3162 HCA1 HCP1 OC311 CC3151 HCA1 0.18 3 0.0 ! methanol par_carb HCP1 OC311 CC3161 HCA1 ! OMe-furanose param for fomea/b patch OC301 CC3152 CC3151 OC311 2.87 1 180.0 ! erh aldopentose monosac OC301 CC3152 CC3151 OC311 0.03 2 0.0 ! " MCSA fit OC301 CC3152 CC3151 OC311 0.23 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3152 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A HCA1 CC3152 OC301 CC331 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A OC301 CC3152 CC3151 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X CC3151 CC3151 CC3152 OC301 0.11 1 180.0 ! erh aldopentose monosac CC3151 CC3151 CC3152 OC301 0.66 2 0.0 ! " MCSA fit CC3151 CC3151 CC3152 OC301 0.02 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3151 CC3051 OC301 2.23 1 0.0 ! erh ketopentose monosac CC3151 CC3151 CC3051 OC301 3.00 2 0.0 ! " MCSA fit CC3151 CC3151 CC3051 OC301 0.88 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC301 CC3152 OC3C51 CC3153 0.76 1 180.0 ! erh aldopentose monosac OC301 CC3152 OC3C51 CC3153 1.25 2 0.0 ! " MCSA fit OC301 CC3152 OC3C51 CC3153 0.48 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3153 OC3C51 CC3051 OC301 0.19 1 180.0 ! erh ketopentose monosac CC3153 OC3C51 CC3051 OC301 2.85 2 180.0 ! " MCSA fit CC3153 OC3C51 CC3051 OC301 0.86 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3151 CC3152 OC301 CC331 0.21 1 180.0 ! erh OMeTHF patch for model THF CC3151 CC3152 OC301 CC331 0.34 2 180.0 ! " MCSA fit CC3151 CC3152 OC301 CC331 0.74 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC331 OC301 CC3152 OC3C51 0.08 1 0.0 ! erh OMeTHF patch for model THF CC331 OC301 CC3152 OC3C51 0.76 2 0.0 ! " MCSA fit CC331 OC301 CC3152 OC3C51 1.18 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* !***********************end of furanose**************************************** !Added by sai for modelling phosphate CC321D CC311D OC30P PC 0.02 3 180.0 CC3161 CC3162 OC30P PC 0.02 3 180.0 CC3161 CC3161 OC30P PC 0.02 3 180.0 CC321C CC311D OC30P PC 0.02 3 180.0 CC311D CC311D OC30P PC 0.02 3 180.0 HCA1 CC311D OC30P PC 0.284 3 0.0 ! dmp,eps, H-C3'-O3'-P || from the par_all27_na.prm HCA1 CC3161 OC30P PC 0.284 3 0.0 ! dmp,eps, H-C3'-O3'-P || from the par_all27_na.prm HCA1 CC3162 OC30P PC 0.284 3 0.0 ! dmp,eps, H-C3'-O3'-P || from the par_all27_na.prm OC3C61 CC311D OC30P PC 0.38 2 0.0 OC3C61 CC311D OC30P PC 0.41 3 180.0 OC3C61 CC3162 OC30P PC 0.38 2 0.0 OC3C61 CC3162 OC30P PC 0.41 3 180.0 HCA1 CC311D CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA2 CC321D CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X OC3C61 CC311D CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X OC3C61 CC321D CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321D CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321C CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 CC311D CC311D CC321C HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321C CC311D CC311D HCA1 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321C CC311D CC321D HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 X CC321C CC311D CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane CC311D CC311D CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane CC321D CC311D CC321C CC321C 0.19 3 180.0 ! og/sng cyclohexane OC3C61 CC311D CC311D CC321C 0.31 3 180.0 ! og/sng thp OC3C61 CC321D CC311D CC321C 0.31 3 180.0 ! og/sng thp CC311D CC311D OC3C61 CC321C 0.20 3 0.0 ! og/sng thp CC311D CC321D OC3C61 CC321C 0.20 3 0.0 ! og/sng thp HCA1 CC3161 CC3162 OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC3162 CC3161 OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC3163 CC3161 OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC3161 CC3161 OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC311D CC311D OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA2 CC321C CC311D OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA2 CC321D CC311D OC30P 0.20 3 0.0 ! par27 X CTL1 CTL2 X HCA1 CC311C CC321 OC30P 0.00 6 180.00 HCA1 CC3163 CC321 OC30P 0.00 6 180.00 CC321C CC311C CC321 OC30P 0.43 3 0.0 CC3161 CC3163 CC321 OC30P 0.43 3 0.0 CC3161 CC3161 CC3162 OC30P 1.76 1 0.0 CC3161 CC3161 CC3162 OC30P 2.56 2 0.0 CC3161 CC3161 CC3162 OC30P 0.01 3 0.0 CC321C CC321C CC311D OC30P 1.76 1 0.0 CC321C CC321C CC311D OC30P 2.56 2 0.0 CC321C CC321C CC311D OC30P 0.01 3 0.0 CC3161 CC3161 CC3161 OC30P 1.76 1 0.0 CC3161 CC3161 CC3161 OC30P 2.56 2 0.0 CC3161 CC3161 CC3161 OC30P 0.01 3 0.0 CC3162 CC3161 CC3161 OC30P 1.76 1 0.0 CC3162 CC3161 CC3161 OC30P 2.56 2 0.0 CC3162 CC3161 CC3161 OC30P 0.01 3 0.0 CC3163 CC3161 CC3161 OC30P 1.76 1 0.0 CC3163 CC3161 CC3161 OC30P 2.56 2 0.0 CC3163 CC3161 CC3161 OC30P 0.01 3 0.0 CC321C CC311D CC311D OC30P 1.76 1 0.0 CC321C CC311D CC311D OC30P 2.56 2 0.0 CC321C CC311D CC311D OC30P 0.01 3 0.0 CC321C OC3C61 CC311D OC30P 2.44 3 180.0 CC3163 OC3C61 CC3162 OC30P 2.44 3 180.0 OC30P CC3161 CC3161 OC311 2.50 1 180.0 OC30P CC3161 CC3161 OC311 2.00 2 0.0 OC30P CC3161 CC3161 OC311 2.50 3 0.0 OC30P CC311D CC3161 OC311 2.50 1 180.0 OC30P CC311D CC3161 OC311 2.00 2 0.0 OC30P CC311D CC3161 OC311 2.50 3 0.0 OC30P CC3162 CC3161 OC311 2.50 1 180.0 OC30P CC3162 CC3161 OC311 2.00 2 0.0 OC30P CC3162 CC3161 OC311 2.50 3 0.0 OC30P CC3161 CC3162 OC301 2.50 1 180.0 OC30P CC3161 CC3162 OC301 2.00 2 0.0 OC30P CC3161 CC3162 OC301 2.50 3 0.0 OC30P CC3161 CC3161 OC301 2.50 1 180.0 OC30P CC3161 CC3161 OC301 2.00 2 0.0 OC30P CC3161 CC3161 OC301 2.50 3 0.0 OC30P CC3161 CC3161 OC30P 1.27 3 0.0 OC30P CC311D CC311D OC30P 1.27 3 0.0 OC3C61 CC311D CC311D OC30P 0.61 3 0.0 OC3C61 CC321D CC311D OC30P 0.61 3 0.0 OC3C61 CC3162 CC3161 OC30P 0.61 3 0.0 OC3C61 CC3163 CC3161 OC30P 0.61 3 0.0 OC3C61 CC311C CC321 OC30P 0.06 1 0.0 OC3C61 CC311C CC321 OC30P 0.78 2 0.0 OC3C61 CC311C CC321 OC30P 0.74 3 180.0 OC3C61 CC3163 CC321 OC30P 0.06 1 0.0 OC3C61 CC3163 CC321 OC30P 0.78 2 0.0 OC3C61 CC3163 CC321 OC30P 0.74 3 180.0 CC3161 OC30P PC OC2DP 0.33 3 0.0 CC3162 OC30P PC OC2DP 0.33 3 0.0 CC311D OC30P PC OC2DP 0.33 3 0.0 CC311D OC30P PC OC312 1.45 2 0.0 OC312 PC OC312 HCP1 0.30 3 0.00 ! terminal phosphate OC30P PC OC312 HCP1 0.30 3 0.00 ! terminal phosphate OC2DP PC OC312 HCP1 0.30 3 0.00 ! terminal phosphate CC3161 OC30P PC OC312 1.45 2 0.0 !CC311D OC30P PC OC312 1.45 2 0.0 CC3162 OC30P PC OC312 1.45 2 0.0 CC321C CC311D OC30P SC 0.21 3 0.0 CC3162 CC3161 OC30P SC 0.21 3 0.0 CC3163 CC3161 OC30P SC 0.21 3 0.0 CC3161 CC3161 OC30P SC 0.21 3 0.0 HCA1 CC311D OC30P SC 0.00 3 0.00 ! methylsulfate HCA1 CC3161 OC30P SC 0.00 3 0.00 ! methylsulfate HCA2 CC321 OC30P SC 0.284 3 0.0 ! OC3C61 CC311D OC30P SC 0.76 1 0.0 OC3C61 CC311D OC30P SC 0.68 2 0.0 OC3C61 CC311D OC30P SC 0.26 3 180.0 CC311C CC321 OC30P SC 1.41 1 180.0 CC311C CC321 OC30P SC 0.40 2 0.0 CC311C CC321 OC30P SC 0.21 3 180.0 CC3163 CC321 OC30P SC 1.41 1 180.0 CC3163 CC321 OC30P SC 0.40 2 0.0 CC3163 CC321 OC30P SC 0.21 3 180.0 CC3161 OC30P SC OC2DP 0.17 3 0.0 CC311D OC30P SC OC2DP 0.17 3 0.0 CC321 OC30P SC OC2DP 0.17 3 0.0 CC321 CC3163 CC3161 OC30P 0.20 3 0.0 ! par27 X CTL1 CTL1 X !*******************end of phosphates*********************************** !O-ethyl THP, pram CC321 OC301 CC311D HCA1 0.284 3 0.0 ! OMeTHP CC331 OC301 CC311D HCA1 OC301 CC321 CC331 HCA3 0.20 3 0.0 ! OC301 CC321 CC3163 HCA1 CC311D OC301 CC321 HCA2 0.284 3 0.0 ! OMeTHP CC311D OC301 CC331 HCA3 CC321 OC301 CC311D OC3C61 0.36 1 180.0 ! pr, 1-ethoxy-THP2 QM phi-psi scan CC321 OC301 CC311D OC3C61 0.52 2 0.0 ! " MCSA fit " CC321 OC301 CC311D OC3C61 0.83 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC311D OC301 CC321 CC331 0.72 1 180.0 ! pr, 1-ethoxy-THP2 QM phi-psi scan CC311D OC301 CC321 CC331 0.34 2 180.0 ! " MCSA fit " CC311D OC301 CC321 CC331 0.12 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC321 OC301 CC311D CC321C 0.58 1 180.0 ! pr, 1-ethoxy-THP2 QM phi-psi scan CC321 OC301 CC311D CC321C 0.69 2 180.0 ! " MCSA fit " CC321 OC301 CC311D CC321C 1.16 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! pyranose/furanose-furanose link; pram !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !model compounds CC322C CC322C CC312D OC301 1.98 1 0.0 ! pram OMeTHF compound 5 (raman et al) CC322C CC322C CC312D OC301 2.56 2 0.0 ! " MCSA fit CC322C CC322C CC312D OC301 1.80 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC322C OC3C5M CC312D OC301 1.88 1 0.0 ! pram OMeTHF compound 5 (raman et al) CC322C OC3C5M CC312D OC301 2.18 2 0.0 ! " MCSA fit CC322C OC3C5M CC312D OC301 0.24 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC322C CC312D OC301 CC331 0.97 1 180.0 ! pram OMeTHF compound 5 (raman et al) CC322C CC312D OC301 CC331 0.44 3 180.0 ! " MCSA fit CC331 OC301 CC312D OC3C5M 0.98 2 0.0 ! pram OMeTHF compound 5 (raman et al) CC331 OC301 CC312D OC3C5M 1.50 3 0.0 ! " MCSA fit CC312D OC301 CC331 HCA3 0.284 3 0.0 ! OMe-THF CC312C OC301 CC331 HCA3 HCA1 CC312D OC301 CC331 0.284 3 0.0 ! OMe-THF HCA1C2 CC312C OC301 CC331 OC301 CC312D CC322C HCA2C2 0.20 3 0.0 ! OMe-THF OC301 CC312C CC322C HCA2C2 CC312D OC302 CC311D OC3C61 0.21 1 0.0 ! pram model compound 1 (raman et al) CC312D OC302 CC311D OC3C61 0.86 2 0.0 ! " MCSA fit CC312D OC302 CC311D OC3C61 0.35 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC311D OC302 CC312D OC3C5M 0.70 1 180.0 ! pram model compound 1 (raman et al) CC311D OC302 CC312D OC3C5M 1.41 2 0.0 ! " MCSA fit CC311D OC302 CC312D OC3C5M 0.75 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC311D OC302 CC312D CC322C 1.23 1 180.0 ! pram model compound 1 (raman et al) CC311D OC302 CC312D CC322C 0.15 2 0.0 ! " MCSA fit CC311D OC302 CC312D CC322C 0.54 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC312D OC302 CC311D CC321C 0.18 1 180.0 ! pram model compound 1 (raman et al) CC312D OC302 CC311D CC321C 0.45 2 180.0 ! " MCSA fit CC312D OC302 CC311D CC321C 0.75 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC312D OC302 CC311D HCA1 0.284 3 0.0 ! CC311D OC302 CC311D HCA1 CC322C CC322C CC312D OC302 1.98 1 0.0 ! pram model compound 5 (raman et al) CC322C CC322C CC312D OC302 2.56 2 0.0 ! pram model compound 5 (raman et al) CC322C CC322C CC312D OC302 1.80 3 0.0 ! pram model compound 5 (raman et al) CC322C OC3C5M CC312D OC302 1.88 1 0.0 ! pram model compound 5 (raman et al) CC322C OC3C5M CC312D OC302 2.18 2 0.0 ! pram model compound 5 (raman et al) CC322C OC3C5M CC312D OC302 0.24 3 0.0 ! pram model compound 5 (raman et al) OC302 CC312D CC322C HCA2C2 0.20 3 0.0 ! OMe-THF OC301 CC312C CC322C HCA2C2 OC3C5M CC312D CC322C HCA2C2 0.20 3 0.0 ! THF w/me OC3C5M CC312C CC322C HCA2C2 OC3C5M CC312D CC322C CC322C 0.00 3 0.0 ! THF w/me OC3C5M CC312C CC322C CC322C CC322C CC322C OC3C5M CC312D 0.50 3 0.0 ! THF w/me CC322C CC322C OC3C5M CC322C CC312D CC322C CC322C HCA2C2 0.19 3 0.0 ! THF w/me CC312C CC322C CC322C HCA2C2 CC312D CC322C CC322C CC322C 0.41 3 180.0 ! THF w/me CC312C CC322C CC322C CC322C HCA1 CC312D OC3C5M CC322C 0.30 3 0.0 ! THF w/me HCA1C2 CC312C OC3C5M CC322C HCA1 CC312D CC322C HCA2C2 0.20 3 0.0 ! THF w/me HCA1C2 CC312C CC322C HCA2C2 CC322C CC322C CC312D HCA1 0.20 3 0.0 ! THF w/me CC322C CC322C CC312C HCA1C2 CC322C CC312D OC3C5M CC322C 0.50 3 0.0 ! THF w/me CC322C CC312C OC3C5M CC322C HCA1 CC312D OC302 CC311D 0.284 3 0.0 ! OMe-THF HCA1C2 CC312C OC301 CC331 HCA2C2 CC322C OC3C5M CC312D 0.30 3 0.0 ! THF w/me HCA2C2 CC322C OC3C5M CC312C OC3C5M CC312C CC321 HCA2 0.20 3 0.0 ! COCA-THP2 OC3C61 CC311C CC321 HCA2 HCA1 CC312C OC3C5M CC322C 0.30 3 0.0 ! THF w/me HCA1C2 CC312C OC3C5M CC322C CC322C CC322C CC312C HCA1 0.20 3 0.0 ! THF w/me CC322C CC322C CC312C HCA1C2 CC322C CC312C CC321 HCA2 0.20 3 0.0 ! THF w/me CC322C CC312C CC331 HCA3 HCA2C2 CC322C CC312C HCA1 0.20 3 0.0 ! THF w/me HCA1C2 CC312C CC322C HCA2C2 HCA2C2 CC322C CC312C CC321 0.20 3 0.0 ! THF w/me CC331 CC312C CC322C HCA2C2 HCA1 CC312C CC321 HCA2 0.20 3 0.0 ! THF w/me HCA1C2 CC312C CC331 HCA3 HCA1 CC312C CC321 OC301 0.20 3 0.0 ! OC301 CC321 CC3163 HCA1 CC321 CC312C OC3C5M CC322C 1.17 3 180.0 ! pram 11/2009, model comp2 (raman et al) CC321 CC312C CC322C CC322C 1.92 3 180.0 ! MCSA fit to (psi=-180 1-D MP2/cc-pVTZ//MP2/6-31G*) OC301 CC321 CC312C OC3C5M 1.93 1 180.0 ! COCA-THP2 OC301 CC321 CC311C OC3C61 OC301 CC321 CC312C OC3C5M 0.43 2 0.0 ! " OC301 CC321 CC312C OC3C5M 0.12 3 180.0 ! " CC322C CC312C CC321 OC301 1.10 1 180.0 ! COCA-THP2 CC322C CC312C CC321 OC301 CC322C CC312C CC321 OC301 0.07 2 180.0 ! " CC322C CC312C CC321 OC301 0.15 3 0.0 ! " CC312C CC321 OC301 CC331 0.64 1 180.0 ! COCA-THP2 CC311C CC321 OC301 CC331 CC312C CC321 OC301 CC331 0.03 2 180.0 ! " CC312C CC321 OC301 CC331 0.61 3 0.0 ! " CC322C CC312C OC303 CC331 0.41 1 180.0 ! pram model compound 6 (raman et al) CC322C CC312C OC303 CC331 0.29 2 0.0 ! " MCSA fit CC322C CC312C OC303 CC331 0.42 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC303 CC312C CC322C OC3C5M 0.73 1 0.0 ! pram model compound 6 (raman et al) OC303 CC312C CC322C OC3C5M 2.96 2 0.0 ! " MCSA fit OC303 CC312C CC322C OC3C5M 1.39 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC312C OC303 CC331 HCA3 0.284 3 0.0 ! CC312C OC301 CC331 HCA3 HCA1 CC312C OC303 CC331 0.284 3 0.0 ! THF w/me HCA1C2 CC312C OC301 CC331 CC322C CC322C CC312C OC303 0.20 3 0.0 ! CC322C CC322C CC312C OC301 OC3C5M CC322C CC312C HCA1 0.20 3 0.0 ! THF OC3C5M CC312C CC322C HCA2C2 CC312C CC322C OC3C5M CC322C 0.50 3 0.0 ! THF CC322C CC322C OC3C5M CC322C OC3C5M CC322C CC312C CC322C 0.00 3 0.0 ! THF OC3C5M CC322C CC322C CC322C OC3C5M CC322C CC322C CC312C 0.00 3 0.0 ! THF OC3C5M CC322C CC322C CC322C HCA1 CC312C OC303 CC311D 0.284 3 0.0 ! OMe-THF HCA1C2 CC312C OC301 CC331 CC312C OC303 CC311D HCA1 0.284 3 0.0 ! CC311D OC302 CC311D HCA1 OC303 CC311D CC321C CC321C 0.20 3 0.0 ! OC301 CC311D CC321C CC321C OC303 CC311D CC321C HCA2 0.20 3 0.0 ! OC301 CC311D CC321C HCA2 CC321C OC3C61 CC311D OC303 0.62 1 0.0 ! CC321C OC3C61 CC311D OC301 CC321C OC3C61 CC311D OC303 1.54 2 0.0 ! " CC321C OC3C61 CC311D OC303 0.48 3 0.0 ! " OC303 CC312C CC322C HCA2C2 0.20 3 0.0 ! OC301 CC312C CC322C HCA2C2 CC312C OC303 CC311D OC3C61 0.08 1 0.0 ! pram model compound 3 (raman et al) CC312C OC303 CC311D OC3C61 0.93 2 0.0 ! " MCSA fit CC312C OC303 CC311D OC3C61 0.05 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC312C OC303 CC311D CC321C 0.05 1 180.0 ! pram model compound 3 (raman et al) CC312C OC303 CC311D CC321C 0.38 2 180.0 ! " MCSA fit CC312C OC303 CC311D CC321C 0.36 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC311D OC303 CC312C CC322C 0.07 1 180.0 ! pram model compound 3 (raman et al) CC311D OC303 CC312C CC322C 0.04 2 0.0 ! " MCSA fit CC311D OC303 CC312C CC322C 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* HCA1 CC312D OC301 CC311C 0.284 3 0.0 ! OMe-THF HCA1C2 CC312C OC301 CC331 CC312D OC301 CC311C HCA1 0.284 3 0.0 ! CC311D OC301 CC311C HCA1 CC312D OC301 CC311C CC321C 0.12 1 180.0 ! pram model compound 4 (raman et al) CC312D OC301 CC311C CC321C 0.03 2 180.0 ! " MCSA fit CC312D OC301 CC311C CC321C 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC311C OC301 CC312D OC3C5M 0.52 1 180.0 ! pram model compound 4 (raman et al) CC311C OC301 CC312D OC3C5M 1.50 2 0.0 ! " MCSA fit CC311C OC301 CC312D OC3C5M 0.98 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC311C OC301 CC312D CC322C 1.19 1 180.0 ! pram model compound 4 (raman et al) CC311C OC301 CC312D CC322C 0.16 2 180.0 ! " MCSA fit CC311C OC301 CC312D CC322C 0.49 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* !full sugars CC3051 OC302 CC3162 OC3C61 0.21 1 0.0 ! pram model compound 1 (raman et al) CC3051 OC302 CC3162 OC3C61 0.86 2 0.0 ! " MCSA fit CC3051 OC302 CC3162 OC3C61 0.35 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3162 OC302 CC3051 OC3C51 0.70 1 180.0 ! pram model compound 1 (raman et al) CC3162 OC302 CC3051 OC3C51 1.41 2 0.0 ! " MCSA fit CC3162 OC302 CC3051 OC3C51 0.75 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3162 OC302 CC3051 CC3151 1.23 1 180.0 ! pram model compound 1 (raman et al) CC3162 OC302 CC3051 CC3151 0.15 2 0.0 ! " MCSA fit CC3162 OC302 CC3051 CC3151 0.54 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3051 OC302 CC3162 CC3161 0.18 1 180.0 ! pram model compound 1 (raman et al) CC3051 OC302 CC3162 CC3161 0.45 2 180.0 ! " MCSA fit CC3051 OC302 CC3162 CC3161 0.75 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC302 CC3051 OC3C51 CC3153 0.19 1 180.0 ! OC311 CC3051 OC3C51 CC3153 BFRU OC302 CC3051 OC3C51 CC3153 2.85 2 180.0 ! " OC302 CC3051 OC3C51 CC3153 0.86 3 0.0 ! " CC3151 CC3151 CC3051 OC302 2.23 1 0.0 ! CC3151 CC3151 CC3051 OC311 CC3151 CC3151 CC3051 OC302 3.00 2 0.0 ! " CC3151 CC3151 CC3051 OC302 0.88 3 180.0 ! " OC302 CC3051 CC321 HCA2 0.14 3 0.0 ! OC311 CC3051 CC321 HCA2 OC302 CC3051 CC3151 HCA1 0.14 3 0.0 ! OC311 CC3051 CC3151 HCA1 OC302 CC3051 CC321 OC311 0.07 1 0.0 ! OC311 CC3051 CC321 OC311 OC302 CC3051 CC321 OC311 1.99 2 180.0 ! " OC302 CC3051 CC321 OC311 1.72 3 180.0 ! " OC302 CC3051 CC3151 OC311 0.12 1 180.0 ! OC311 CC3051 CC3151 OC311 OC302 CC3051 CC3151 OC311 1.87 2 180.0 ! " OC302 CC3051 CC3151 OC311 1.64 3 180.0 ! " CC3051 OC302 CC3162 HCA1 0.284 3 0.0 ! CC3162 OC302 CC3162 HCA1 CC321 CC3051 OC302 CC3162 0.40 1 180.0 ! CC321 CC3051 OC311 HCP1 Fructose CC321 CC3051 OC302 CC3162 0.48 2 0.0 ! " CC321 CC3051 OC302 CC3162 0.19 3 0.0 ! " OC3C61 CC3162 OC303 CC3151 0.08 1 0.0 ! pram model compound 3 (raman et al) OC3C61 CC3162 OC303 CC3151 0.93 2 0.0 ! " MCSA fit OC3C61 CC3162 OC303 CC3151 0.05 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 CC3162 OC303 CC3151 0.05 1 180.0 ! pram model compound 3 (raman et al) CC3161 CC3162 OC303 CC3151 0.38 2 180.0 ! " MCSA fit CC3161 CC3162 OC303 CC3151 0.36 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3162 OC303 CC3151 CC3153 0.07 1 180.0 ! pram model compound 3 (raman et al) CC3162 OC303 CC3151 CC3153 0.04 2 0.0 ! " MCSA fit CC3162 OC303 CC3151 CC3153 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3162 OC303 CC3151 CC3151 0.07 1 180.0 ! pram model compound 3 (raman et al) CC3162 OC303 CC3151 CC3151 0.04 2 0.0 ! " MCSA fit CC3162 OC303 CC3151 CC3151 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3162 OC303 CC3151 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A HCA1 CC3162 OC303 CC3151 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A CC3163 OC3C61 CC3162 OC303 0.41 1 180.0 ! CC3163 OC3C61 CC3162 OC301 CC3163 OC3C61 CC3162 OC303 0.89 2 0.0 ! " CC3163 OC3C61 CC3162 OC303 0.05 3 0.0 ! " OC303 CC3162 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X OC303 CC3162 CC3161 OC311 2.65 1 180.0 ! OC301 CC3162 CC3161 OC311 OC303 CC3162 CC3161 OC311 0.00 2 0.0 ! " OC303 CC3162 CC3161 OC311 0.13 3 180.0 ! " CC3161 CC3161 CC3162 OC303 0.20 3 0.0 ! CC3161 CC3161 CC3162 OC301 OC3C51 CC3153 CC3151 OC303 0.14 1 0.0 ! OC3C51 CC3153 CC3151 OC311 OC3C51 CC3153 CC3151 OC303 0.70 2 0.0 ! " OC3C51 CC3153 CC3151 OC303 0.18 3 0.0 ! " CC3051 CC3151 CC3151 OC303 2.07 1 0.0 ! CC3051 CC3151 CC3151 OC311 CC3051 CC3151 CC3151 OC303 2.13 2 0.0 ! " CC3051 CC3151 CC3151 OC303 2.71 3 180.0 ! " CC321 CC3153 CC3151 OC303 0.76 1 180.0 ! CC321 CC3153 CC3151 OC311 CC321 CC3153 CC3151 OC303 0.40 2 180.0 ! " CC321 CC3153 CC3151 OC303 0.40 3 180.0 ! " OC303 CC3151 CC3151 OC311 2.87 1 180.0 ! OC311 CC3151 CC3151 OC311 OC303 CC3151 CC3151 OC311 0.03 2 0.0 ! " OC303 CC3151 CC3151 OC311 0.23 3 0.0 ! " OC303 CC3151 CC3151 HCA1 0.14 3 0.0 ! OC311 CC3151 CC3151 HCA1 OC303 CC3151 CC3153 HCA1 0.14 3 0.0 ! OC311 CC3151 CC3153 HCA1 CC3162 OC303 CC3151 CC3051 0.07 1 180.0 ! pram model compound 3 (raman et al) CC3162 OC303 CC3151 CC3051 0.04 2 0.0 ! " MCSA fit CC3162 OC303 CC3151 CC3051 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* OC302 CC3051 CC3151 OC303 0.12 1 180.0 ! OC311 CC3051 CC3151 OC311 OC302 CC3051 CC3151 OC303 1.87 2 180.0 ! " OC302 CC3051 CC3151 OC303 1.64 3 180.0 ! " OC3C51 CC3051 CC3151 OC303 0.32 1 180.0 ! OC3C51 CC3051 CC3151 OC311, ketopentose monosac OC3C51 CC3051 CC3151 OC303 0.65 2 180.0 ! " OC3C51 CC3051 CC3151 OC303 2.62 3 0.0 ! " CC3153 CC3151 CC3151 OC303 0.01 1 180.0 ! CC3153 CC3151 CC3151 OC311, aldopentose monosac CC3153 CC3151 CC3151 OC303 0.72 2 0.0 ! " CC3153 CC3151 CC3151 OC303 0.73 3 0.0 ! " CC321 CC3051 CC3151 OC303 0.94 1 0.0 ! CC321 CC3051 CC3151 OC311, ketopentose monosac CC321 CC3051 CC3151 OC303 1.59 2 180.0 ! " CC321 CC3051 CC3151 OC303 0.84 3 0.0 ! " OC302 CC3051 CC321 OC301 0.07 1 0.0 ! OC311 CC3051 CC321 OC311, ketopentose monosac OC302 CC3051 CC321 OC301 1.99 2 180.0 ! OC302 CC3051 CC321 OC301 1.72 3 180.0 ! CC321 OC301 CC3051 OC3C51 0.98 2 0.0 ! pram model compound 5 (raman et al) CC321 OC301 CC3051 OC3C51 1.50 3 0.0 ! " MCSA fit MP2/cc-pVTZ//MP2/6-31G* CC321 OC301 CC3051 CC3151 0.97 1 180.0 ! pram model compound 5 (raman et al) CC321 OC301 CC3051 CC3151 0.44 3 180.0 ! " MCSA fit MP2/cc-pVTZ//MP2/6-31G* HCA2 CC321 OC301 CC3051 0.284 3 0.0 ! OMe-THF CC312D OC301 CC331 HCA3 CC321 OC301 CC3051 CC321 0.40 1 180.0 ! CC321 CC3051 OC311 HCP1, ketopentose monosac CC321 OC301 CC3051 CC321 0.48 2 0.0 ! " CC321 OC301 CC3051 CC321 0.19 3 0.0 ! " OC301 CC3051 CC321 HCA2 0.14 3 0.0 ! OC311 CC3051 CC321 HCA2 OC301 CC3051 CC3151 HCA1 0.14 3 0.0 ! OC311 CC3051 CC3151 HCA1 OC301 CC3051 CC321 OC311 0.07 1 0.0 ! OC311 CC3051 CC321 OC311, ketopentose monosac OC301 CC3051 CC321 OC311 1.99 2 180.0 ! " OC301 CC3051 CC321 OC311 1.72 3 180.0 ! " OC301 CC3051 CC3151 OC311 0.12 1 180.0 ! OC311 CC3051 CC3151 OC311, ketopentose monosac OC301 CC3051 CC3151 OC311 1.87 2 180.0 ! " OC301 CC3051 CC3151 OC311 1.64 3 180.0 ! " OC3C51 CC3051 CC321 OC301 1.93 1 180.0 ! COCA-THP2 OC301 CC321 CC311C OC3C61 OC3C51 CC3051 CC321 OC301 0.43 2 0.0 ! ", pram, validated by model compound 2 (raman et al) OC3C51 CC3051 CC321 OC301 0.12 3 180.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G* OC301 CC321 CC3051 CC3151 1.10 1 180.0 ! COCA-THP2 CC322C CC312C CC321 OC301 OC301 CC321 CC3051 CC3151 0.07 2 180.0 ! ", pram, validated by model compound 2 (raman et al) OC301 CC321 CC3051 CC3151 0.15 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G* CC3051 CC321 OC301 CC3051 0.64 1 180.0 ! COCA-THP2 CC311C CC321 OC301 CC331, validated by mc2 scan CC3051 CC321 OC301 CC3051 0.03 2 180.0 ! ", pram, validated by model compound 2 (raman et al) CC3051 CC321 OC301 CC3051 0.61 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G* OC3C51 CC3153 CC321 OC301 1.93 1 180.0 ! COCA-THP2 OC301 CC321 CC311C OC3C61 OC3C51 CC3153 CC321 OC301 0.43 2 0.0 ! ", pram, validated by model compound 2 (raman et al) OC3C51 CC3153 CC321 OC301 0.12 3 180.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G* CC3153 CC321 OC301 CC3051 0.64 1 180.0 ! COCA-THP2 CC311C CC321 OC301 CC331 CC3153 CC321 OC301 CC3051 0.03 2 180.0 ! ", pram, validated by model compound 2 (raman et al) CC3153 CC321 OC301 CC3051 0.61 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G* OC301 CC321 CC3153 HCA1 0.14 3 0.0 ! OC311 CC321 CC3153 HCA1 OC301 CC321 CC3153 CC3151 1.10 1 180.0 ! COCA-THP2 CC322C CC312C CC321 OC301 OC301 CC321 CC3153 CC3151 0.07 2 180.0 ! ", pram, validated by model compound 2 (raman et al) OC301 CC321 CC3153 CC3151 0.15 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G* CC3153 CC321 OC301 CC3162 0.64 1 180.0 ! COCA-THP2 CC311C CC321 OC301 CC331, validated by mc2 scan CC3153 CC321 OC301 CC3162 0.03 2 180.0 ! ", pram, validated by model compound 2 (raman et al) CC3153 CC321 OC301 CC3162 0.61 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G* OC301 CC3051 CC321 OC301 0.07 1 0.0 ! OC311 CC3051 CC321 OC311, ketopentose monosac OC301 CC3051 CC321 OC301 1.99 2 180.0 ! " OC301 CC3051 CC321 OC301 1.72 3 180.0 ! " CC321 OC301 CC3152 OC3C51 0.98 2 0.0 ! pram model compound 5 (raman et al) CC321 OC301 CC3152 OC3C51 1.50 3 0.0 ! " MCSA fit MP2/cc-pVTZ//MP2/6-31G* CC321 OC301 CC3152 CC3151 0.97 1 180.0 ! pram model compound 5 (raman et al) CC321 OC301 CC3152 CC3151 0.44 3 180.0 ! " MCSA fit MP2/cc-pVTZ//MP2/6-31G* CC3153 CC321 OC301 CC3152 0.64 1 180.0 ! COCA-THP2 CC311C CC321 OC301 CC331 CC3153 CC321 OC301 CC3152 0.03 2 180.0 ! ", pram, validated by model compound 2 (raman et al) " CC3153 CC321 OC301 CC3152 0.61 3 0.0 ! ", pram, MP2/cc-pVTZ//MP2/6-31G* HCA2 CC321 OC301 CC3152 0.284 3 0.0 ! OMe-THF CC312D OC301 CC331 HCA3 HCA1 CC3152 OC301 CC321 0.284 3 0.0 ! HCA1 CC3152 OC301 CC331 CC3152 OC301 CC3161 CC3162 0.12 1 180.0 ! pram model compound 4 (raman et al) CC3152 OC301 CC3161 CC3162 0.03 2 180.0 ! " MCSA fit CC3152 OC301 CC3161 CC3162 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3152 OC301 CC3161 CC3161 0.12 1 180.0 ! pram model compound 4 (raman et al) CC3152 OC301 CC3161 CC3161 0.03 2 180.0 ! " MCSA fit CC3152 OC301 CC3161 CC3161 0.14 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 OC301 CC3152 OC3C51 0.52 1 180.0 ! pram model compound 4 (raman et al) CC3161 OC301 CC3152 OC3C51 1.50 2 0.0 ! " MCSA fit CC3161 OC301 CC3152 OC3C51 0.98 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 OC301 CC3152 CC3151 1.19 1 180.0 ! pram model compound 4 (raman et al) CC3161 OC301 CC3152 CC3151 0.16 2 180.0 ! " MCSA fit CC3161 OC301 CC3152 CC3151 0.49 3 180.0 ! " MP2/cc-pVTZ//MP2/6-31G* CC3161 OC301 CC3152 HCA1 0.284 3 0.0 ! OMe-THF HCA1C2 CC312C OC301 CC331 HCA1 CC3161 OC301 CC3152 0.284 3 0.0 ! CC311D OC301 CC311C HCA1 CC3263 CC3161 CC3161 OC301 0.20 3 0.0 ! CC3263 CC3161 CC3161 OC311 !*******************end of pyranose-furanose******* !sulphate params by sairam CC3162 OC30P SC OC2DP 0.17 3 0.0 ! CC3161 OC30P SC OC2DP 0.17 3 0.0 SC OC30P CC3162 OC3C61 0.76 1 0.0 ! OC3C61 CC311D OC30P SC 0.76 1 0.0 SC OC30P CC3162 OC3C61 0.68 2 0.0 ! OC3C61 CC311D OC30P SC 0.68 2 0.0 SC OC30P CC3162 OC3C61 0.26 3 180.0 ! OC3C61 CC311D OC30P SC 0.26 3 180.0 SC OC30P CC3162 CC3161 0.21 3 0.0 ! CC3162 CC3161 OC30P SC 0.21 3 0.0 SC OC30P CC3162 HCA1 0.00 3 0.0 ! HCA1 CC3161 OC30P SC 0.00 3 0.0 OC311 CC3162 CC3161 OC30P 2.50 1 180.0 ! OC30P CC3162 CC3161 OC311 2.50 1 180.0 OC311 CC3162 CC3161 OC30P 2.00 2 0.0 ! OC30P CC3162 CC3161 OC311 2.00 2 0.0 OC311 CC3162 CC3161 OC30P 2.50 3 0.0 ! OC30P CC3162 CC3161 OC311 2.50 3 0.0 !linkage btw sialic acid and other saccharide through 2 (sialic acid) - 6 CC3062 OC301 CC321 HCA2 0.284 3 0.0 ! from CC3162 OC301 CC321 HCA2 CC321 OC301 CC3062 OC3C61 0.14 1 0.0 ! from CC321 OC301 CC3162 OC3C61 CC321 OC301 CC3062 OC3C61 0.97 2 0.0 ! " CC321 OC301 CC3062 OC3C61 0.11 3 180.0 ! " CC3163 CC321 OC301 CC3062 0.64 1 180.0 ! from CC3163 CC321 OC301 CC3162 CC3163 CC321 OC301 CC3062 0.03 2 180.0 ! " CC3163 CC321 OC301 CC3062 0.61 3 0.0 ! " CC3261 CC3062 OC301 CC321 0.22 1 0.0 ! from C3161 CC3162 OC301 CC321 CC3261 CC3062 OC301 CC321 0.28 2 180.0 ! " CC3261 CC3062 OC301 CC321 0.89 3 0.0 ! " CC321 OC301 CC3062 CC2O2 0.284 3 0.0 ! from CC3161 OC301 CC3062 CC2O2 !end sialic acid para IMPROPER ! !V(improper) = Kpsi(psi - psi0)**2 ! !Kpsi: kcal/mole/rad**2 !psi0: degrees ! !atom types Kpsi psi0 ! monosaccharides CC2O1 CC331 NC2D1 OC2D1 120.00 0 0.00 ! par22 O X X C NC2D1 CC2O1 CC3161 HCP1 20.00 0 0.00 ! par22 NH1 X X H NC2D1 CC2O1 CC3062 HCP1 20.00 0 0.00 ! par22 NH1 X X H CC2O2 CC311 OC2D2 OC2D2 96.00 0 0.00 ! par22 OC X X CC CC2O2 CC301 OC2D2 OC2D2 96.00 0 0.00 ! par22 OC X X CC CC2O2 CC3163 OC2D2 OC2D2 96.00 0 0.00 ! par22 OC X X CC NC2D1 CC2O1 CC331 HCP1 20.00 0 0.00 ! par22 NH1 X X H NC2D1 CC2O1 CC311 HCP1 20.00 0 0.00 ! par22 NH1 X X H CC2O2 CC321 OC2D2 OC2D2 96.00 0 0.00 ! par22 OC X X CC ! aldoses, ketoses CC2O4 CC331 OC2D4 HCR1 50.00 0 0.00 ! acetaldehyde adm CC2O4 CC312 OC2D4 HCR1 50.00 0 0.00 ! acetaldehyde adm OC2D3 CC331 CC331 CC2O3 70.00 0 0.00 ! ketone, acetone OC2D3 CC312 CC322 CC2O3 70.00 0 0.00 ! " !********* V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] NONBONDED NBXMOD 5 ATOM CDIEL FSHIFT VATOM VDISTANCE VFSWITCH - CUTNB 14.0 CTOFNB 12.0 CTONNB 10.0 EPS 1.0 E14FAC 1.0 WMIN 1.5 ! monosaccharide CC301 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! cgenff CG301 CC3062 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! cgenff CG301 CC311 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv CC3161 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv CC3162 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv CC3163 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv CC321 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! par22, CT2x CC3261 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! par22, CT2x CC3263 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! par22, CT2x CC331 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! par22, CT3x CC2O1 0.0 -0.1100 2.000 ! par22, C CC2O2 0.0 -0.0700 2.000 ! par22, CC CC2O3 0.0 -0.0900 2.000 ! adm, acetone, 11/08 CC2O4 0.0 -0.0600 1.800 ! adm, acetaldehyde, 11/08 OC2D1 0.0 -0.1200 1.700 0.0 -0.12 1.40 ! par22, OB OC2D2 0.0 -0.1200 1.700 ! par22, OC OC2D3 0.0 -0.0500 1.700 0.0 -0.12 1.40 ! adm, acetone, 11/08 OC2D4 0.0 -0.1200 1.700 0.0 -0.12 1.40 ! adm, acetaldehyde, 11/08 OC3C61 0.0 -0.1000 1.650 ! sng thp 1/06 OC311 0.0 -0.1921 1.765 ! og MeOH and EtOH 1/06 NC2D1 0.0 -0.2000 1.850 0.0 -0.20 1.55 ! par22 NH1 HCP1 0.0 -0.0460 0.2245 ! CHARMM polar H HCA1 0.0 -0.0450 1.340 ! alkane,isobutane 1/5/05 igor HCA2 0.0 -0.0350 1.340 ! alkane, igor, 6/05 HCA3 0.0 -0.0240 1.340 ! alkane, yin and mackerell, 4/98 ! tip3p !HCTIP3 0.0 -0.0460 0.2245 ! TIP3P water !OCTIP3 0.0 -0.1521 1.7682 ! TIP3P water ! ! linear sugars CC312 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv CC322 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! par22, CT2x HCR1 0.0 -0.0460 0.8000 ! adm jr., 6/27/90, his (verified for acetaldehyde, 11/08) ! model compounds HCA3M 0.0 -0.0240 1.3400 ! alkane, yin and mackerell, 4/98 CC321C 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. CC321D 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. CC311C 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv CC311D 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv OC301 0.0 -0.1000 1.6500 ! tetrahydropyran sng, all34_ethers_1a OC30A OC302 0.0 -0.1000 1.6500 ! tetrahydropyran sng, all34_ethers_1a OC30A HCP1M 0.0 -0.0460 0.2245 ! CHARMM polar H, og, 1/20/06 OC311M 0.0 -0.1921 1.765 ! MeOH and EtOH optimized, og, 1/20/06 ! THF parameters for furanoses; viv, added by erh OC3C5M 0.0 -0.1000 1.6500 ! tetrahydrofuran sng 1/06 CC322C 0.0 -0.0600 2.02 0.0 -0.01 1.9 ! CPEN, cyclopentane, MD sim. 8/06 viv !from CCP2, THF viv HCA2C2 0.0 -0.0350 1.3000 ! alkane,propane 11/16/04 viv ! THF w/Methyl parameters for furanoses; viv, added by erh CC312C 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv HCA1C2 0.0 -0.0450 1.340 ! alkane,isobutane 1/5/05 igor !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! monosaccharide furanoses; erh added 10/24/07!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! OC3C51 0.0 -0.1000 1.6500 ! THF, par_carb, OC3C5M CC3152 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv CC3051 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! cgenff CG301 CC3251 0.0 -0.0600 2.02 0.0 -0.01 1.9 ! cyclopentane, THF CC3151 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv CC3153 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv !*******************end of furanoses************************************ !New Non-bond for the phosphates || Added by sai OC2DP 0.0 -0.12 1.70 OC312 0.0 -0.1521 1.77 OC30P 0.0 -0.1521 1.77 PC 0.0 -0.585 2.15 ! ADM Jr. SC 0.0 -0.47 2.1 ! methylsulfate !*******************end of phosphates*********************************** ! pyranose/furanose-furanose linkages, pram CC312D 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! CC312C OC303 0.0 -0.1000 1.6500 ! OC301 !*********************************************************************** ! ions from par_all22_prot.inp !SOD 0.0 -0.0469 1.36375 ! sodium ! ! D. Beglovd and B. Roux, dA=-100.8 kcal/mol !CAL 0.0 -0.120 1.367 ! Calcium ! ! S. Marchand and B. Roux, dA = -384.8 kcal/mol END