* $Id: par_all36_carb.prm,v 1.3 2009/06/09 21:49:31 oguvench 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 <<<<<<<<<<<<<<<<<< *>>> *>>> this is a release version based on cvs parameters v 1.110 *>>> current topology and parameter files can be obtained from *>>> http://mackerell.umaryland.edu * ! please reference the following: ! pyranose monosaccharides ! Guvench, O.; Greene, S. N.; Kamath, G.; Brady, J. W.; Venable, R. M.; ! Pastor, R. W.; Mackerell, A. D. Jr. J. Comput. Chem. 2008, 29, 2543. ! linear sugars, sugar alcohols, and inositol ! Hatcher, E. R.; Guvench, O.; Mackerell, A. D. Jr. J. Chem. Theory. ! Comput. 2009, 5, 1315. ! glycosidic linkages ! Guvench, O.; Hatcher, E. R.; Venable, R. M.; Pastor, R. W.; ! Mackerell, A. D. Jr. J. Chem. Theory. Comput. 2009, 5, 2353 ! furanose monosaccharides ! Hatcher, E. R.; Guvench, O.; Mackerell, A. D. Jr. J. Phys. Chem. B. ! 2009, 113, 12466 ! adm: Alex MacKerell ! sng: Shannon Greene ! og: Olgun Guvench ! erh: Elizabeth Hatcher ! rmv: Rick Venable ! viv: Igor Vorobyov ! par22: par_all22_prot.inp ! par27: par_all27_lipid.prm ! par35: par_all35_ethers.prm 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 1.538 ! par22 CT2 CT1 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 tocheck CC3161 CC3161 222.50 1.480 ! sng qm and crystal analysis CC3161 CC3162 222.50 1.480 ! sng qm and crystal analysis CC321 CC3163 222.50 1.490 ! sng qm and crystal analysis ! 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 ! CO ! hydroxyls CC3161 OC311 410.00 1.410 ! og crystal analysis CC3162 OC311 428.00 1.400 ! og crystal analysis 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 ! 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 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 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 ! 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 ! 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 ! 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************************************ ! 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 CC3161 CC3161 CC3163 53.35 111.00 8.00 2.561 ! par22 CT1 CT1 CT1 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 CC3161 CC3163 CC321 58.35 113.50 11.16 2.561 ! sng ! 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 ! monosacharide CCH CC312 CC312 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 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 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 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 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 ! 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 ! 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 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 CC3162 OC3C61 45.00 106.00 ! og crystal analysis CC321 CC3163 OC3C61 45.00 109.00 ! sng mod (qm and crystal data) II CC331 CC3163 OC3C61 45.00 111.50 ! par34 OC30A CC32A CC33A 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 CC3162 CC3161 OC311 75.70 110.10 ! par22 OH1 CT1 CT1 CC3163 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 75.70 110.10 ! par22 OH1 CT1 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 45.00 111.50 ! par35 OC30A CC32A CC33A CC3162 CC3163 OC3C61 45.00 111.50 ! par35 OC30A CC326A CC326A !OC303 CC3162 CC3161 45.00 111.50 ! par35 OC30A CC32A CC32A todel ! 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 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 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 ! 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 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 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 ! 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 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 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_carb, 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*************************************** ! 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 ! C2-C3-C4-C5 CC3161 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 ! 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 ! C3-C4-C5-O5 CC3161 CC3161 CC3163 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 CC321 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 CC3163 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 ! 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 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 ! 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 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* ! monosaccharide CCOC ! C2-C1-O5-C5 CC3161 CC3162 OC3C61 CC3163 0.20 3 0.0 ! og/sng thp ! C4-C5-O5-C1 CC3161 CC3163 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 ! 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 ! 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 ! " ! 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* ! 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 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 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 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 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 ! 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 ! 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 HCA1 CC3163 CC321 HCA2 0.20 3 0.0 ! par27 X CTL1 CTL2 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 CC3163 OC3C61 CC3162 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A 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 CC312 CC312 CC322 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 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 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 HCA3 CC331 CC3163 CC3161 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 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 ! 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 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 !! 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose MCSA fit CC3051 CC3251 CC3151 CC3153 1.83 3 0.0 ! erh xfer from deoxyaldopentofuranose CC3152 CC3151 CC3151 CC3153 0.64 3 180.0 ! erh aldopentofuranose MCSA fit CC3051 CC3151 CC3151 CC3153 2.37 3 0.0 ! erh ketopentofuranose 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 aldopentofuranose 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 aldopentofuranose 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 aldopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 aldopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose monosac MCSA CC3151 CC3151 CC3152 OC3C51 1.24 3 0.0 ! erh aldopentofuranose monosac MCSA CC3251 CC3151 CC3153 OC3C51 0.94 3 0.0 ! erh deoxy aldopentofuranose MCSA CC3151 CC3251 CC3152 OC3C51 0.94 3 0.0 ! erh deoxy aldopentofuranose MCSA CC3151 CC3251 CC3051 OC3C51 0.94 3 0.0 ! erh deoxy aldopentofuranose transfer CC3151 CC3151 CC3051 OC3C51 0.62 3 0.0 ! erh ketopentofuranose monosac MCSA ! CCOH CC3251 CC3152 OC311 HCP1 0.59 1 0.0 ! erh deoxy aldopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 aldopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose MCSA CC3153 OC3C51 CC3152 CC3151 1.00 3 0.0 ! erh aldopentofuranose MCSA CC3153 OC3C51 CC3152 CC3251 0.45 3 0.0 ! erh deoxy aldopentofuranose MCSA CC3153 OC3C51 CC3051 CC3151 0.61 3 0.0 ! erh ketopentofuranose MCSA CC3153 OC3C51 CC3051 CC3251 0.61 3 0.0 ! erh from ketopentofuranose CC3051 OC3C51 CC3153 CC3151 0.43 3 0.0 ! erh ketopentofuranose 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 ketopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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 aldopentofuranose 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 ketopentofuranose 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**************************************** IMPROPER ! !V(improper) = Kpsi(psi - psi0)**2 ! !Kpsi: kcal/mole/rad**2 !psi0: degrees ! !atom types Kpsi psi0 ! 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 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 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 CC2O3 0.0 -0.0900 2.000 ! adm, acetone, 11/08 CC2O4 0.0 -0.0600 1.800 ! adm, acetaldehyde, 11/08 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 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 HCA2C 0.0 -0.0350 1.3400 ! alkane,propane 11/16/04 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 ! OC303 0.0 -0.1000 1.6500 ! tetrahydropyran sng, all34_ethers_1a OC30A todel 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