0 0 2 Carbohydrate_04EP.dat 2,3,4,6-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 2346ga.dat PGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.134 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.134 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.110 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OS B 11 6 4 1.421 109.9 -173.3 0.000 14 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.132 15 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.132 16 C4 CG M 11 6 4 1.519 110.6 -53.3 0.147 17 H4 H1 E 16 11 6 1.100 109.6 -68.1 0.000 18 O4 OS B 16 11 6 1.430 109.6 171.4 0.000 19 EP+4 EP E 18 16 11 0.700 109.5 179.6 -0.132 20 EP-4 EP E 18 16 11 0.700 109.5 -59.6 -0.132 21 C5 CG M 16 11 6 1.528 110.1 52.8 0.227 22 H5 H1 E 21 16 11 1.105 108.8 65.6 0.000 23 O5 OS B 21 16 11 1.435 110.8 -54.4 0.000 24 EP+5 EP E 23 22 16 0.700 109.5 178.3 -0.183 25 EP-5 EP E 22 23 16 0.700 109.5 -63.8 -0.183 26 C6 CG M 22 16 11 1.517 113.3 -174.2 0.139 27 H61 H1 E 26 22 16 1.092 108.3 -55.8 0.000 28 H62 H1 E 26 22 16 1.093 108.8 63.2 0.000 29 O6 OS M 26 22 16 1.413 112.7 -172.6 0.000 30 EP+6 EP E 29 26 22 0.700 109.5 42.8 -0.131 31 EP-6 EP E 29 26 22 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 2,3,4,6-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 2346la.dat PLA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.139 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.139 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OS B 11 6 4 1.421 109.9 -173.3 0.000 14 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.134 15 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.134 16 C4 CG M 11 6 4 1.519 110.6 -53.3 0.099 17 H4 H1 E 16 11 6 1.100 109.6 173.6 0.000 18 O4 OS B 16 11 6 1.430 109.6 -63.8 0.000 19 EP+4 EP E 18 16 11 0.700 109.5 179.6 -0.118 20 EP-4 EP E 18 16 11 0.700 109.5 -59.6 -0.118 21 C5 CG M 16 11 6 1.528 110.1 52.8 0.172 22 H5 H1 E 22 16 11 1.105 108.8 65.6 0.000 23 O5 OS B 22 16 11 1.435 110.8 -54.4 0.000 24 EP+5 EP E 24 22 16 0.700 109.5 178.3 -0.169 25 EP-5 EP E 24 22 16 0.700 109.5 -63.8 -0.169 26 C6 CG M 22 16 11 1.517 113.3 -174.2 0.162 27 H61 H1 E 27 22 16 1.092 108.3 -55.8 0.000 28 H62 H1 E 27 22 16 1.093 108.8 63.2 0.000 29 O6 OS M 27 22 16 1.413 112.7 -172.6 0.000 30 EP+6 EP E 30 27 22 0.700 109.5 42.8 -0.131 31 EP-6 EP E 30 27 22 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 2,3,4,6-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 2346ma.dat PMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OS B 6 4 3 1.415 106.3 171.5 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.127 10 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.127 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OS B 11 6 4 1.421 109.9 -173.3 0.000 14 EP+3 EP E 13 11 6 0.700 109.5 49.9 -0.134 15 EP-3 EP E 13 11 6 0.700 109.5 169.9 -0.134 16 C4 CG M 11 6 4 1.519 110.6 -53.3 0.183 17 H4 H1 E 16 11 6 1.100 109.6 -68.1 0.000 18 O4 OS B 16 11 6 1.430 109.6 171.4 0.000 19 EP+4 EP E 18 16 11 0.700 109.5 -124.8 -0.139 20 EP-4 EP E 18 16 11 0.700 109.5 -4.8 -0.139 21 C5 CG M 16 11 6 1.528 110.1 52.8 0.228 22 H5 H1 E 21 16 11 1.105 108.8 65.6 0.000 23 O5 OS B 21 16 11 1.435 110.8 -54.4 0.000 24 EP+5 EP E 23 21 16 0.700 109.5 -174.4 -0.167 25 EP-5 EP E 23 21 16 0.700 109.5 -65.6 -0.167 26 C6 CG M 21 16 11 1.517 113.3 -174.2 0.132 27 H61 H1 E 26 21 16 1.092 108.3 57.1 0.000 28 H62 H1 E 26 21 16 1.093 108.8 -54.9 0.000 29 O6 OS M 26 21 16 1.413 112.7 178.9 0.000 30 EP+6 EP E 29 26 21 0.700 109.5 -24.0 -0.131 31 EP-6 EP E 29 26 21 0.700 109.5 -144.0 -0.131 LOOP O5 C1 DONE 2,3,4-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 234ga.dat TGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.134 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.134 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.110 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OS B 11 6 4 1.421 109.9 -173.3 0.000 14 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.132 15 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.132 16 C4 CG M 11 6 4 1.519 110.6 -53.3 0.147 17 H4 H1 E 16 11 6 1.100 109.6 -68.1 0.000 18 C5 CG 3 16 11 6 1.528 110.1 52.8 0.227 19 H5 H1 E 18 16 11 1.105 108.8 65.6 0.000 20 O5 OS B 18 16 11 1.435 110.8 -54.4 0.000 21 EP+5 EP E 20 18 16 0.700 109.5 178.3 -0.183 22 EP-5 EP E 20 18 16 0.700 109.5 -63.8 -0.183 23 C6 CG 3 18 16 11 1.517 113.3 -174.2 0.138 24 H61 H1 E 23 18 16 1.092 108.3 -55.8 0.000 25 H62 H1 E 23 18 16 1.093 108.8 63.2 0.000 26 O6 OH 3 23 18 16 1.413 112.7 -172.6 0.000 27 H6O HO E 26 23 18 0.955 108.1 -87.2 0.272 28 EP+6 EP E 26 23 18 0.700 109.5 42.8 -0.210 29 EP-6 EP E 26 23 18 0.700 109.5 162.8 -0.210 30 O4 OS M 16 11 6 1.430 109.6 171.4 0.000 31 EP+4 EP E 30 16 11 0.700 109.5 179.6 -0.132 32 EP-4 EP E 30 16 11 0.700 109.5 -59.6 -0.132 LOOP O5 C1 DONE 2,3,4-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 234la.dat TLA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.139 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.139 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OS B 11 6 4 1.421 109.9 -173.3 0.000 14 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.134 15 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.134 16 C4 CG M 11 6 4 1.519 110.6 -53.3 0.099 17 H4 H1 E 16 11 6 1.100 109.6 173.6 0.000 18 C5 CG 3 16 11 6 1.528 110.1 52.8 0.172 19 H5 H1 E 18 16 11 1.105 108.8 65.6 0.000 20 O5 OS B 18 16 11 1.435 110.8 -54.4 0.000 21 EP+5 EP E 20 18 16 0.700 109.5 178.3 -0.169 22 EP-5 EP E 20 18 16 0.700 109.5 -63.8 -0.169 23 C6 CG 3 18 16 11 1.517 113.3 -174.2 0.161 24 H61 H1 E 23 18 16 1.092 108.3 -55.8 0.000 25 H62 H1 E 23 18 16 1.093 108.8 63.2 0.000 26 O6 OH 3 23 18 16 1.413 112.7 -172.6 0.000 27 H6O HO E 26 23 18 0.955 108.1 -87.2 0.272 28 EP+6 EP E 26 23 18 0.700 109.5 42.8 -0.210 29 EP-6 EP E 26 23 18 0.700 109.5 162.8 -0.210 30 O4 OS M 16 11 6 1.430 109.6 -63.8 0.000 31 EP+4 EP E 30 16 11 0.700 109.5 179.6 -0.118 32 EP-4 EP E 30 16 11 0.700 109.5 -59.6 -0.118 LOOP O5 C1 DONE 2,3,4-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 234ma.dat TMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OS B 6 4 3 1.415 106.3 171.5 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.127 10 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.127 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OS B 11 6 4 1.421 109.9 -173.3 0.000 14 EP+3 EP E 13 11 6 0.700 109.5 49.9 -0.134 15 EP-3 EP E 13 11 6 0.700 109.5 169.9 -0.134 16 C4 CG M 11 6 4 1.519 110.6 -53.3 0.183 17 H4 H1 E 16 11 6 1.100 109.6 -68.1 0.000 18 C5 CG 3 16 11 6 1.528 110.1 52.8 0.228 19 H5 H1 E 18 16 11 1.105 108.8 65.6 0.000 20 O5 OS B 18 16 11 1.435 110.8 -54.4 0.000 21 EP+5 EP E 20 18 16 0.700 109.5 -174.4 -0.167 22 EP-5 EP E 20 18 16 0.700 109.5 -65.6 -0.167 23 C6 CG 3 18 16 11 1.517 113.3 -174.2 0.131 24 H61 H1 E 23 18 16 1.092 108.3 57.1 0.000 25 H62 H1 E 23 18 16 1.093 108.8 -54.9 0.000 26 O6 OH 3 23 18 16 1.413 112.7 178.9 0.000 27 H6O HO E 26 23 18 0.955 108.1 96.0 0.274 28 EP+6 EP E 26 23 18 0.700 109.5 -24.0 -0.211 29 EP-6 EP E 26 23 18 0.700 109.5 -144.0 -0.211 30 O4 OS M 16 11 6 1.430 109.6 171.4 0.000 31 EP+4 EP E 30 16 11 0.700 109.5 -124.8 -0.139 32 EP-4 EP E 30 16 11 0.700 109.5 -4.8 -0.139 LOOP O5 C1 DONE 2,3,6-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 236ga.dat SGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.134 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.134 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.110 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OS B 11 6 4 1.421 109.9 -173.3 0.000 14 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.132 15 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.132 16 C4 CG M 11 6 4 1.519 110.6 -53.3 0.146 17 H4 H1 E 16 11 6 1.100 109.6 -68.1 0.000 18 O4 OH 3 16 11 6 1.430 109.6 171.4 0.000 19 H4O HO E 18 16 11 0.958 109.2 59.6 0.278 20 EP+4 EP E 18 16 11 0.700 109.5 179.6 -0.214 21 EP-4 EP E 18 16 11 0.700 109.5 -59.6 -0.214 22 C5 CG M 16 11 6 1.528 110.1 52.8 0.227 23 H5 H1 E 22 16 11 1.105 108.8 65.6 0.000 24 O5 OS B 22 16 11 1.435 110.8 -54.4 0.000 25 EP+5 EP E 24 23 16 0.700 109.5 178.3 -0.183 26 EP-5 EP E 24 23 16 0.700 109.5 -63.8 -0.183 27 C6 CG M 23 16 11 1.517 113.3 -174.2 0.139 28 H61 H1 E 27 23 16 1.092 108.3 -55.8 0.000 29 H62 H1 E 27 23 16 1.093 108.8 63.2 0.000 30 O6 OS M 27 23 16 1.413 112.7 -172.6 0.000 31 EP+6 EP E 30 27 23 0.700 109.5 42.8 -0.131 32 EP-6 EP E 30 27 23 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 2,3,6-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 236la.dat SLA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.139 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.139 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OS B 11 6 4 1.421 109.9 -173.3 0.000 14 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.134 15 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.134 16 C4 CG M 11 6 4 1.519 110.6 -53.3 0.099 17 H4 H1 E 16 11 6 1.100 109.6 173.6 0.000 18 O4 OH 3 16 11 6 1.430 109.6 -63.8 0.000 19 H4O HO E 18 16 11 0.958 109.2 59.6 0.287 20 EP+4 EP E 18 16 11 0.700 109.5 179.6 -0.205 21 EP-4 EP E 18 16 11 0.700 109.5 -59.6 -0.205 22 C5 CG M 16 11 6 1.528 110.1 52.8 0.172 23 H5 H1 E 22 16 11 1.105 108.8 65.6 0.000 24 O5 OS B 22 16 11 1.435 110.8 -54.4 0.000 25 EP+5 EP E 24 22 16 0.700 109.5 178.3 -0.169 26 EP-5 EP E 24 22 16 0.700 109.5 -63.8 -0.169 27 C6 CG M 22 16 11 1.517 113.3 -174.2 0.162 28 H61 H1 E 27 22 16 1.092 108.3 -55.8 0.000 29 H62 H1 E 27 22 16 1.093 108.8 63.2 0.000 30 O6 OS M 27 22 16 1.413 112.7 -172.6 0.000 31 EP+6 EP E 30 27 22 0.700 109.5 42.8 -0.131 32 EP-6 EP E 30 27 22 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 2,3,6-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 236ma.dat SMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OS B 6 4 3 1.415 106.3 171.5 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.127 10 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.127 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OS B 11 6 4 1.421 109.9 -173.3 0.000 14 EP+3 EP E 13 11 6 0.700 109.5 49.9 -0.134 15 EP-3 EP E 13 11 6 0.700 109.5 169.9 -0.134 16 C4 CG M 11 6 4 1.519 110.6 -53.3 0.182 17 H4 H1 E 16 11 6 1.100 109.6 -68.1 0.000 18 O4 OH 3 16 11 6 1.430 109.6 171.4 0.000 19 H4O HO E 18 16 11 0.958 109.2 115.2 0.276 20 EP+4 EP E 18 16 11 0.700 109.5 -124.8 -0.220 21 EP-4 EP E 18 16 11 0.700 109.5 -4.8 -0.220 22 C5 CG M 16 11 6 1.528 110.1 52.8 0.228 23 H5 H1 E 22 16 11 1.105 108.8 65.6 0.000 24 O5 OS B 22 16 11 1.435 110.8 -54.4 0.000 25 EP+5 EP E 24 22 16 0.700 109.5 -174.4 -0.167 26 EP-5 EP E 24 22 16 0.700 109.5 -65.6 -0.167 27 C6 CG M 22 16 11 1.517 113.3 -174.2 0.132 28 H61 H1 E 27 22 16 1.092 108.3 57.1 0.000 29 H62 H1 E 27 22 16 1.093 108.8 -54.9 0.000 30 O6 OS M 27 22 16 1.413 112.7 178.9 0.000 31 EP+6 EP E 30 27 22 0.700 109.5 -24.0 -0.131 32 EP-6 EP E 30 27 22 0.700 109.5 -144.0 -0.131 LOOP O5 C1 DONE 2,3-[A-D-GLUCOPYRANO-] branched res ESP hf/6-31G* RESP 010 ENS AVG and EPs 23ga.dat ZGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.134 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.134 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.110 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 C4 CG 3 11 6 4 1.519 110.6 -53.3 0.146 14 H4 H1 E 13 11 6 1.100 109.6 -68.1 0.000 15 O4 OH 3 13 11 6 1.430 109.6 171.4 0.000 16 H4O HO E 15 13 11 0.958 109.2 59.6 0.278 17 EP+4 EP E 15 13 11 0.700 109.5 179.6 -0.214 18 EP-4 EP E 15 13 11 0.700 109.5 -59.6 -0.214 19 C5 CG 3 13 11 6 1.528 110.1 52.8 0.227 20 H5 H1 E 19 13 11 1.105 108.8 65.6 0.000 21 O5 OS B 19 13 11 1.435 110.8 -54.4 0.000 22 EP+5 EP E 21 19 13 0.700 109.5 178.3 -0.183 23 EP-5 EP E 21 19 13 0.700 109.5 -63.8 -0.183 24 C6 CG 3 19 13 11 1.517 113.3 -174.2 0.138 25 H61 H1 E 24 19 13 1.092 108.3 -55.8 0.000 26 H62 H1 E 24 19 13 1.093 108.8 63.2 0.000 27 O6 OH 3 24 19 13 1.413 112.7 -172.6 0.000 28 H6O HO E 27 24 19 0.955 108.1 -87.2 0.272 29 EP+6 EP E 27 24 19 0.700 109.5 42.8 -0.210 30 EP-6 EP E 27 24 19 0.700 109.5 162.8 -0.210 31 O3 OS M 11 6 4 1.421 109.9 -173.3 0.000 32 EP+3 EP E 31 11 6 0.700 109.5 -21.4 -0.132 33 EP-3 EP E 31 11 6 0.700 109.5 98.6 -0.132 LOOP O5 C1 DONE 2,3-[A-D-GALACTO-]branched res., hf/6-31g* RESP0.010 ENS AVG EPs 23la.dat ZLA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.139 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.139 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 C4 CG 3 11 6 4 1.519 110.6 -53.3 0.099 14 H4 H1 E 13 11 6 1.100 109.6 173.6 0.000 15 O4 OH 3 13 11 6 1.430 109.6 -63.8 0.000 16 H4O HO E 15 13 11 0.958 109.2 59.6 0.287 17 EP+4 EP E 15 13 11 0.700 109.5 179.6 -0.205 18 EP-4 EP E 15 13 11 0.700 109.5 -59.6 -0.205 19 C5 CG 3 13 11 6 1.528 110.1 52.8 0.172 20 H5 H1 E 19 13 11 1.105 108.8 65.6 0.000 21 O5 OS B 19 13 11 1.435 110.8 -54.4 0.000 22 EP+5 EP E 21 19 13 0.700 109.5 178.3 -0.169 23 EP-5 EP E 21 19 13 0.700 109.5 -63.8 -0.169 24 C6 CG 3 19 13 11 1.517 113.3 -174.2 0.161 25 H61 H1 E 24 19 13 1.092 108.3 -55.8 0.000 26 H62 H1 E 24 19 13 1.093 108.8 63.2 0.000 27 O6 OH 3 24 19 13 1.413 112.7 -172.6 0.000 28 H6O HO E 27 24 19 0.955 108.1 -87.2 0.272 29 EP+6 EP E 27 24 19 0.700 109.5 42.8 -0.210 30 EP-6 EP E 27 24 19 0.700 109.5 162.8 -0.210 31 O3 OS M 11 6 4 1.421 109.9 -173.3 0.000 32 EP+3 EP E 31 11 6 0.700 109.5 -21.4 -0.134 33 EP-3 EP E 31 11 6 0.700 109.5 98.6 -0.134 LOOP O5 C1 DONE 2,3-[A-D-MANNO-] branched res., hf/6-31g* RESP 010 ENS AVG EPs 23ma.dat ZMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OS B 6 4 3 1.415 106.3 171.5 0.000 10 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.127 11 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.127 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 13 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 14 C4 CG 3 11 6 4 1.519 110.6 -53.3 0.182 15 H4 H1 E 13 11 6 1.100 109.6 -68.1 0.000 16 O4 OH 3 13 11 6 1.430 109.6 171.4 0.000 17 H4O HO E 15 13 11 0.958 109.2 115.2 0.276 18 EP+4 EP E 15 13 11 0.700 109.5 -124.8 -0.220 19 EP-4 EP E 15 13 11 0.700 109.5 -4.8 -0.220 20 C5 CG 3 13 11 6 1.528 110.1 52.8 0.228 21 H5 H1 E 19 13 11 1.105 108.8 65.6 0.000 22 O5 OS B 19 13 11 1.435 110.8 -54.4 0.000 23 EP+5 EP E 21 19 13 0.700 109.5 -174.4 -0.167 24 EP-5 EP E 21 19 13 0.700 109.5 -65.6 -0.167 25 C6 CG 3 19 13 11 1.517 113.3 -174.2 0.131 26 H61 H1 E 24 19 13 1.092 108.3 57.1 0.000 27 H62 H1 E 24 19 13 1.093 108.8 -54.9 0.000 28 O6 OH 3 24 19 13 1.413 112.7 178.9 0.000 29 H6O HO E 27 24 19 0.955 108.1 96.0 0.274 30 EP+6 EP E 27 24 19 0.700 109.5 -24.0 -0.211 31 EP-6 EP E 27 24 19 0.700 109.5 -144.0 -0.211 32 O3 OS M 11 6 4 1.421 109.9 -173.3 0.000 33 EP+3 EP E 31 11 6 0.700 109.5 49.9 -0.134 34 EP-3 EP E 31 11 6 0.700 109.5 169.9 -0.134 LOOP O5 C1 DONE 2,4,6-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 246ga.dat RGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.134 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.134 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.109 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OH 3 11 6 4 1.421 109.9 -173.3 0.000 14 H3O HO E 13 11 6 0.976 108.5 -141.4 0.280 15 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.215 16 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.215 17 C4 CG M 11 6 4 1.519 110.6 -53.3 0.147 18 H4 H1 E 17 11 6 1.100 109.6 -68.1 0.000 19 O4 OS B 17 11 6 1.430 109.6 171.4 0.000 20 EP+4 EP E 19 17 11 0.700 109.5 179.6 -0.132 21 EP-4 EP E 19 17 11 0.700 109.5 -59.6 -0.132 22 C5 CG M 17 11 6 1.528 110.1 52.8 0.227 23 H5 H1 E 22 17 11 1.105 108.8 65.6 0.000 24 O5 OS B 22 17 11 1.435 110.8 -54.4 0.000 25 EP+5 EP E 24 22 17 0.700 109.5 178.3 -0.183 26 EP-5 EP E 24 22 17 0.700 109.5 -63.8 -0.183 27 C6 CG M 22 17 11 1.517 113.3 -174.2 0.139 28 H61 H1 E 27 22 17 1.092 108.3 -55.8 0.000 29 H62 H1 E 27 22 17 1.093 108.8 63.2 0.000 30 O6 OS M 27 22 17 1.413 112.7 -172.6 0.000 31 EP+6 EP E 30 27 22 0.700 109.5 42.8 -0.131 32 EP-6 EP E 30 27 22 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 2,4,6-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 246la.dat RLA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.139 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.139 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OH 3 11 6 4 1.421 109.9 -173.3 0.000 14 H3O HO E 13 11 6 0.976 108.5 -141.4 0.283 15 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.219 16 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.219 17 C4 CG M 11 6 4 1.519 110.6 -53.3 0.099 18 H4 H1 E 17 11 6 1.100 109.6 173.6 0.000 19 O4 OS B 17 11 6 1.430 109.6 -63.8 0.000 20 EP+4 EP E 19 17 11 0.700 109.5 179.6 -0.118 21 EP-4 EP E 19 17 11 0.700 109.5 -59.6 -0.118 22 C5 CG M 17 11 6 1.528 110.1 52.8 0.172 23 H5 H1 E 23 17 11 1.105 108.8 65.6 0.000 24 O5 OS B 23 17 11 1.435 110.8 -54.4 0.000 25 EP+5 EP E 25 23 17 0.700 109.5 178.3 -0.169 26 EP-5 EP E 25 23 17 0.700 109.5 -63.8 -0.169 27 C6 CG M 23 17 11 1.517 113.3 -174.2 0.162 28 H61 H1 E 28 23 17 1.092 108.3 -55.8 0.000 29 H62 H1 E 28 23 17 1.093 108.8 63.2 0.000 30 O6 OS M 28 23 17 1.413 112.7 -172.6 0.000 31 EP+6 EP E 31 28 23 0.700 109.5 42.8 -0.131 32 EP-6 EP E 31 28 23 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 2,4,6-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 246ma.dat RMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OS B 6 4 3 1.415 106.3 171.5 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.127 10 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.127 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OH 3 11 6 4 1.421 109.9 -173.3 0.000 14 H3O HO E 13 11 6 0.976 108.5 -70.1 0.279 15 EP+3 EP E 13 11 6 0.700 109.5 49.9 -0.217 16 EP-3 EP E 13 11 6 0.700 109.5 169.9 -0.217 17 C4 CG M 11 6 4 1.519 110.6 -53.3 0.183 18 H4 H1 E 17 11 6 1.100 109.6 -68.1 0.000 19 O4 OS B 17 11 6 1.430 109.6 171.4 0.000 20 EP+4 EP E 19 17 11 0.700 109.5 -124.8 -0.139 21 EP-4 EP E 19 17 11 0.700 109.5 -4.8 -0.139 22 C5 CG M 17 11 6 1.528 110.1 52.8 0.228 23 H5 H1 E 22 17 11 1.105 108.8 65.6 0.000 24 O5 OS B 22 17 11 1.435 110.8 -54.4 0.000 25 EP+5 EP E 24 22 17 0.700 109.5 -174.4 -0.167 26 EP-5 EP E 24 22 17 0.700 109.5 -65.6 -0.167 27 C6 CG M 22 17 11 1.517 113.3 -174.2 0.132 28 H61 H1 E 27 22 17 1.092 108.3 57.1 0.000 29 H62 H1 E 27 22 17 1.093 108.8 -54.9 0.000 30 O6 OS M 27 22 17 1.413 112.7 178.9 0.000 31 EP+6 EP E 30 27 22 0.700 109.5 -24.0 -0.131 32 EP-6 EP E 30 27 22 0.700 109.5 -144.0 -0.131 LOOP O5 C1 DONE 2,4-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 24ga.dat YGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.134 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.134 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.109 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OH 3 11 6 4 1.421 109.9 -173.3 0.000 14 H3O HO E 13 11 6 0.976 108.5 -141.4 0.280 15 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.215 16 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.215 17 C4 CG M 11 6 4 1.519 110.6 -53.3 0.147 18 H4 H1 E 17 11 6 1.100 109.6 -68.1 0.000 19 C5 CG 3 17 11 6 1.528 110.1 52.8 0.227 20 H5 H1 E 19 17 11 1.105 108.8 65.6 0.000 21 O5 OS B 19 17 11 1.435 110.8 -54.4 0.000 22 EP+5 EP E 21 19 17 0.700 109.5 178.3 -0.183 23 EP-5 EP E 21 19 17 0.700 109.5 -63.8 -0.183 24 C6 CG 3 19 17 11 1.517 113.3 -174.2 0.138 25 H61 H1 E 24 19 17 1.092 108.3 -55.8 0.000 26 H62 H1 E 24 19 17 1.093 108.8 63.2 0.000 27 O6 OH 3 24 19 17 1.413 112.7 -172.6 0.000 28 H6O HO E 27 24 19 0.955 108.1 -87.2 0.272 29 EP+6 EP E 27 24 19 0.700 109.5 42.8 -0.210 30 EP-6 EP E 27 24 19 0.700 109.5 162.8 -0.210 31 O4 OS M 17 11 6 1.430 109.6 171.4 0.000 32 EP+4 EP E 31 17 11 0.700 109.5 179.6 -0.132 33 EP-4 EP E 31 17 11 0.700 109.5 -59.6 -0.132 LOOP O5 C1 DONE 2,4-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 24la.dat YLA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.139 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.139 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OH 3 11 6 4 1.421 109.9 -173.3 0.000 14 H3O HO E 13 11 6 0.976 108.5 -141.4 0.283 15 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.219 16 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.219 17 C4 CG M 11 6 4 1.519 110.6 -53.3 0.099 18 H4 H1 E 17 11 6 1.100 109.6 173.6 0.000 19 C5 CG 3 17 11 6 1.528 110.1 52.8 0.172 20 H5 H1 E 19 17 11 1.105 108.8 65.6 0.000 21 O5 OS B 19 17 11 1.435 110.8 -54.4 0.000 22 EP+5 EP E 21 19 17 0.700 109.5 178.3 -0.169 23 EP-5 EP E 21 19 17 0.700 109.5 -63.8 -0.169 24 C6 CG 3 19 17 11 1.517 113.3 -174.2 0.161 25 H61 H1 E 24 19 17 1.092 108.3 -55.8 0.000 26 H62 H1 E 24 19 17 1.093 108.8 63.2 0.000 27 O6 OH 3 24 19 17 1.413 112.7 -172.6 0.000 28 H6O HO E 27 24 19 0.955 108.1 -87.2 0.272 29 EP+6 EP E 27 24 19 0.700 109.5 42.8 -0.210 30 EP-6 EP E 27 24 19 0.700 109.5 162.8 -0.210 31 O4 OS M 17 11 6 1.430 109.6 -63.8 0.000 32 EP+4 EP E 31 17 11 0.700 109.5 179.6 -0.118 33 EP-4 EP E 31 17 11 0.700 109.5 -59.6 -0.118 LOOP O5 C1 DONE 2,4-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 24ma.dat YMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OS B 6 4 3 1.415 106.3 171.5 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.127 10 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.127 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OH 3 11 6 4 1.421 109.9 -173.3 0.000 14 H3O HO E 13 11 6 0.976 108.5 -70.1 0.279 15 EP+3 EP E 13 11 6 0.700 109.5 49.9 -0.217 16 EP-3 EP E 13 11 6 0.700 109.5 169.9 -0.217 17 C4 CG M 11 6 4 1.519 110.6 -53.3 0.183 18 H4 H1 E 17 11 6 1.100 109.6 -68.1 0.000 19 C5 CG 3 17 11 6 1.528 110.1 52.8 0.228 20 H5 H1 E 19 17 11 1.105 108.8 65.6 0.000 21 O5 OS B 19 17 11 1.435 110.8 -54.4 0.000 22 EP+5 EP E 21 19 17 0.700 109.5 -174.4 -0.167 23 EP-5 EP E 21 19 17 0.700 109.5 -65.6 -0.167 24 C6 CG 3 19 17 11 1.517 113.3 -174.2 0.131 25 H61 H1 E 24 19 17 1.092 108.3 57.1 0.000 26 H62 H1 E 24 19 17 1.093 108.8 -54.9 0.000 27 O6 OH 3 24 19 17 1.413 112.7 178.9 0.000 28 H6O HO E 27 24 19 0.955 108.1 96.0 0.274 29 EP+6 EP E 27 24 19 0.700 109.5 -24.0 -0.211 30 EP-6 EP E 27 24 19 0.700 109.5 -144.0 -0.211 31 O4 OS M 17 11 6 1.430 109.6 171.4 0.000 32 EP+4 EP E 31 17 11 0.700 109.5 -124.8 -0.139 33 EP-4 EP E 31 17 11 0.700 109.5 -4.8 -0.139 LOOP O5 C1 DONE 2,6-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 26ga.dat XGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.134 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.134 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.109 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OH 3 11 6 4 1.421 109.9 -173.3 0.000 14 H3O HO E 13 11 6 0.976 108.5 -141.4 0.280 15 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.215 16 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.215 17 C4 CG M 11 6 4 1.519 110.6 -53.3 0.146 18 H4 H1 E 17 11 6 1.100 109.6 -68.1 0.000 19 O4 OH 3 17 11 6 1.430 109.6 171.4 0.000 20 H4O HO E 19 17 11 0.958 109.2 59.6 0.278 21 EP+4 EP E 19 17 11 0.700 109.5 179.6 -0.214 22 EP-4 EP E 19 17 11 0.700 109.5 -59.6 -0.214 23 C5 CG M 17 11 6 1.528 110.1 52.8 0.227 24 H5 H1 E 23 17 11 1.105 108.8 65.6 0.000 25 O5 OS B 23 17 11 1.435 110.8 -54.4 0.000 26 EP+5 EP E 25 23 17 0.700 109.5 178.3 -0.183 27 EP-5 EP E 25 23 17 0.700 109.5 -63.8 -0.183 28 C6 CG M 23 17 11 1.517 113.3 -174.2 0.139 29 H61 H1 E 28 23 17 1.092 108.3 -55.8 0.000 30 H62 H1 E 28 23 17 1.093 108.8 63.2 0.000 31 O6 OS M 28 23 17 1.413 112.7 -172.6 0.000 32 EP+6 EP E 31 28 23 0.700 109.5 42.8 -0.131 33 EP-6 EP E 31 28 23 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 2,6-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 26la.dat XLA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OS B 6 4 3 1.415 110.0 52.1 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.139 10 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.139 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OH 3 11 6 4 1.421 109.9 -173.3 0.000 14 H3O HO E 13 11 6 0.976 108.5 -141.4 0.283 15 EP+3 EP E 13 11 6 0.700 109.5 -21.4 -0.219 16 EP-3 EP E 13 11 6 0.700 109.5 98.6 -0.219 17 C4 CG M 11 6 4 1.519 110.6 -53.3 0.099 18 H4 H1 E 17 11 6 1.100 109.6 173.6 0.000 19 O4 OH 3 17 11 6 1.430 109.6 -63.8 0.000 20 H4O HO E 19 17 11 0.958 109.2 59.6 0.287 21 EP+4 EP E 19 17 11 0.700 109.5 179.6 -0.205 22 EP-4 EP E 19 17 11 0.700 109.5 -59.6 -0.205 23 C5 CG M 17 11 6 1.528 110.1 52.8 0.172 24 H5 H1 E 23 17 11 1.105 108.8 65.6 0.000 25 O5 OS B 23 17 11 1.435 110.8 -54.4 0.000 26 EP+5 EP E 25 23 17 0.700 109.5 178.3 -0.169 27 EP-5 EP E 25 23 17 0.700 109.5 -63.8 -0.169 28 C6 CG M 23 17 11 1.517 113.3 -174.2 0.162 29 H61 H1 E 28 23 17 1.092 108.3 -55.8 0.000 30 H62 H1 E 28 23 17 1.093 108.8 63.2 0.000 31 O6 OS M 28 23 17 1.413 112.7 -172.6 0.000 32 EP+6 EP E 31 28 23 0.700 109.5 42.8 -0.131 33 EP-6 EP E 31 28 23 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 2,6-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 26ma.dat XMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OS B 6 4 3 1.415 106.3 171.5 0.000 9 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.127 10 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.127 11 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 12 H3 H1 E 11 6 4 1.101 109.0 65.8 0.000 13 O3 OH 3 11 6 4 1.421 109.9 -173.3 0.000 14 H3O HO E 13 11 6 0.976 108.5 -70.1 0.279 15 EP+3 EP E 13 11 6 0.700 109.5 49.9 -0.217 16 EP-3 EP E 13 11 6 0.700 109.5 169.9 -0.217 17 C4 CG M 11 6 4 1.519 110.6 -53.3 0.182 18 H4 H1 E 17 11 6 1.100 109.6 -68.1 0.000 19 O4 OH 3 17 11 6 1.430 109.6 171.4 0.000 20 H4O HO E 19 17 11 0.958 109.2 115.2 0.276 21 EP+4 EP E 19 17 11 0.700 109.5 -124.8 -0.220 22 EP-4 EP E 19 17 11 0.700 109.5 -4.8 -0.220 23 C5 CG M 17 11 6 1.528 110.1 52.8 0.228 24 H5 H1 E 23 17 11 1.105 108.8 65.6 0.000 25 O5 OS B 23 17 11 1.435 110.8 -54.4 0.000 26 EP+5 EP E 25 23 17 0.700 109.5 -174.4 -0.167 27 EP-5 EP E 25 23 17 0.700 109.5 -65.6 -0.167 28 C6 CG M 23 17 11 1.517 113.3 -174.2 0.132 29 H61 H1 E 28 23 17 1.092 108.3 57.1 0.000 30 H62 H1 E 28 23 17 1.093 108.8 -54.9 0.000 31 O6 OS M 28 23 17 1.413 112.7 178.9 0.000 32 EP+6 EP E 31 28 23 0.700 109.5 -24.0 -0.131 33 EP-6 EP E 31 28 23 0.700 109.5 -144.0 -0.131 LOOP O5 C1 DONE 2-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 2ga.dat 2GA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.109 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.000 10 O3 OH 3 8 6 4 1.421 109.9 -173.3 0.000 11 H3O HO E 10 8 6 0.976 108.5 -141.4 0.280 12 EP+3 EP E 10 8 6 0.700 109.5 -21.4 -0.215 13 EP-3 EP E 10 8 6 0.700 109.5 98.6 -0.215 14 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.146 15 H4 H1 E 14 8 6 1.100 109.6 -68.1 0.000 16 O4 OH 3 14 8 6 1.430 109.6 171.4 0.000 17 H4O HO E 16 14 8 0.958 109.2 59.6 0.278 18 EP+4 EP E 16 14 8 0.700 109.5 179.6 -0.214 19 EP-4 EP E 16 14 8 0.700 109.5 -59.6 -0.214 20 C5 CG 3 14 8 6 1.528 110.1 52.8 0.227 21 H5 H1 E 20 14 8 1.105 108.8 65.6 0.000 22 O5 OS B 20 14 8 1.435 110.8 -54.4 0.000 23 EP+5 EP E 22 20 14 0.700 109.5 178.3 -0.183 24 EP-5 EP E 22 20 14 0.700 109.5 -63.8 -0.183 25 C6 CG 3 20 14 8 1.517 113.3 -174.2 0.138 26 H61 H1 E 25 20 14 1.092 108.3 -55.8 0.000 27 H62 H1 E 25 20 14 1.093 108.8 63.2 0.000 28 O6 OH 3 25 20 14 1.413 112.7 -172.6 0.000 29 H6O HO E 28 25 20 0.955 108.1 -87.2 0.272 30 EP+6 EP E 28 25 20 0.700 109.5 42.8 -0.210 31 EP-6 EP E 28 25 20 0.700 109.5 162.8 -0.210 32 O2 OS M 6 4 3 1.415 110.0 52.1 0.000 33 EP+2 EP E 32 6 4 0.700 109.5 43.3 -0.134 34 EP-2 EP E 32 6 4 0.700 109.5 163.3 -0.134 LOOP O5 C1 DONE 2-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 2la.dat 2LA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.118 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.000 10 O3 OH 3 8 6 4 1.421 109.9 -173.3 0.000 11 H3O HO E 10 8 6 0.976 108.5 -141.4 0.283 12 EP+3 EP E 10 8 6 0.700 109.5 -21.4 -0.219 13 EP-3 EP E 10 8 6 0.700 109.5 98.6 -0.219 14 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.099 15 H4 H1 E 14 8 6 1.100 109.6 173.6 0.000 16 O4 OH 3 14 8 6 1.430 109.6 -63.8 0.000 17 H4O HO E 16 14 8 0.958 109.2 59.6 0.287 18 EP+4 EP E 16 14 8 0.700 109.5 179.6 -0.205 19 EP-4 EP E 16 14 8 0.700 109.5 -59.6 -0.205 20 C5 CG 3 14 8 6 1.528 110.1 52.8 0.172 21 H5 H1 E 20 14 8 1.105 108.8 65.6 0.000 22 O5 OS B 20 14 8 1.435 110.8 -54.4 0.000 23 EP+5 EP E 22 20 14 0.700 109.5 178.3 -0.169 24 EP-5 EP E 22 20 14 0.700 109.5 -63.8 -0.169 25 C6 CG 3 20 14 8 1.517 113.3 -174.2 0.161 26 H61 H1 E 25 20 14 1.092 108.3 -55.8 0.000 27 H62 H1 E 25 20 14 1.093 108.8 63.2 0.000 28 O6 OH 3 25 20 14 1.413 112.7 -172.6 0.000 29 H6O HO E 28 25 20 0.955 108.1 -87.2 0.272 30 EP+6 EP E 28 25 20 0.700 109.5 42.8 -0.210 31 EP-6 EP E 28 25 20 0.700 109.5 162.8 -0.210 32 O2 OS M 6 4 3 1.415 110.0 52.1 0.000 33 EP+2 EP E 32 6 4 0.700 109.5 43.3 -0.139 34 EP-2 EP E 32 6 4 0.700 109.5 163.3 -0.139 LOOP O5 C1 DONE 2-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 2ma.dat 2MA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.130 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.000 10 O3 OH 3 8 6 4 1.421 109.9 -173.3 0.000 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.279 12 EP+3 EP E 10 8 6 0.700 109.5 49.9 -0.217 13 EP-3 EP E 10 8 6 0.700 109.5 169.9 -0.217 14 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.182 15 H4 H1 E 14 8 6 1.100 109.6 -68.1 0.000 16 O4 OH 3 14 8 6 1.430 109.6 171.4 0.000 17 H4O HO E 16 14 8 0.958 109.2 115.2 0.276 18 EP+4 EP E 16 14 8 0.700 109.5 -124.8 -0.220 19 EP-4 EP E 16 14 8 0.700 109.5 -4.8 -0.220 20 C5 CG 3 14 8 6 1.528 110.1 52.8 0.228 21 H5 H1 E 20 14 8 1.105 108.8 65.6 0.000 22 O5 OS B 20 14 8 1.435 110.8 -54.4 0.000 23 EP+5 EP E 22 20 14 0.700 109.5 -174.4 -0.167 24 EP-5 EP E 22 20 14 0.700 109.5 -65.6 -0.167 25 C6 CG 3 20 14 8 1.517 113.3 -174.2 0.131 26 H61 H1 E 25 20 14 1.092 108.3 57.1 0.000 27 H62 H1 E 25 20 14 1.093 108.8 -54.9 0.000 28 O6 OH 3 25 20 14 1.413 112.7 178.9 0.000 29 H6O HO E 28 25 20 0.955 108.1 96.0 0.274 30 EP+6 EP E 28 25 20 0.700 109.5 -24.0 -0.211 31 EP-6 EP E 28 25 20 0.700 109.5 -144.0 -0.211 32 O2 OS M 6 4 3 1.415 106.3 171.5 0.000 33 EP+2 EP E 32 6 4 0.700 109.5 47.9 -0.127 34 EP-2 EP E 32 6 4 0.700 109.5 -72.1 -0.127 LOOP O5 C1 DONE 3,4,6-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 346ga.dat QGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.281 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.218 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.218 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.110 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OS B 12 6 4 1.421 109.9 -173.3 0.000 15 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.132 16 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.132 17 C4 CG M 12 6 4 1.519 110.6 -53.3 0.147 18 H4 H1 E 17 12 6 1.100 109.6 -68.1 0.000 19 O4 OS B 17 12 6 1.430 109.6 171.4 0.000 20 EP+4 EP E 19 17 12 0.700 109.5 179.6 -0.132 21 EP-4 EP E 19 17 12 0.700 109.5 -59.6 -0.132 22 C5 CG M 17 12 6 1.528 110.1 52.8 0.227 23 H5 H1 E 22 17 12 1.105 108.8 65.6 0.000 24 O5 OS B 22 17 12 1.435 110.8 -54.4 0.000 25 EP+5 EP E 24 22 17 0.700 109.5 178.3 -0.183 26 EP-5 EP E 24 22 17 0.700 109.5 -63.8 -0.183 27 C6 CG M 22 17 12 1.517 113.3 -174.2 0.139 28 H61 H1 E 27 22 17 1.092 108.3 -55.8 0.000 29 H62 H1 E 27 22 17 1.093 108.8 63.2 0.000 30 O6 OS M 27 22 17 1.413 112.7 -172.6 0.000 31 EP+6 EP E 30 27 22 0.700 109.5 42.8 -0.131 32 EP-6 EP E 30 27 22 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 3,4,6-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 346la.dat QLA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.275 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.220 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.220 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OS B 12 6 4 1.421 109.9 -173.3 0.000 15 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.134 16 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.134 17 C4 CG M 12 6 4 1.519 110.6 -53.3 0.099 18 H4 H1 E 17 12 6 1.100 109.6 173.6 0.000 19 O4 OS B 17 12 6 1.430 109.6 -63.8 0.000 20 EP+4 EP E 19 17 12 0.700 109.5 179.6 -0.118 21 EP-4 EP E 19 17 12 0.700 109.5 -59.6 -0.118 22 C5 CG M 17 12 6 1.528 110.1 52.8 0.172 23 H5 H1 E 22 17 12 1.105 108.8 65.6 0.000 24 O5 OS B 22 17 12 1.435 110.8 -54.4 0.000 25 EP+5 EP E 24 22 17 0.700 109.5 178.3 -0.169 26 EP-5 EP E 24 22 17 0.700 109.5 -63.8 -0.169 27 C6 CG M 22 17 12 1.517 113.3 -174.2 0.162 28 H61 H1 E 27 22 18 1.092 108.3 -55.8 0.000 29 H62 H1 E 27 22 18 1.093 108.8 63.2 0.000 30 O6 OS M 27 22 18 1.413 112.7 -172.6 0.000 31 EP+6 EP E 30 27 22 0.700 109.5 42.8 -0.131 32 EP-6 EP E 30 27 22 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 3,4,6-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 346ma.dat QMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OH 3 6 4 3 1.415 106.3 171.5 0.000 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.289 10 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.215 11 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.215 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OS B 12 6 4 1.421 109.9 -173.3 0.000 15 EP+3 EP E 14 12 6 0.700 109.5 49.9 -0.134 16 EP-3 EP E 14 12 6 0.700 109.5 169.9 -0.134 17 C4 CG M 12 6 4 1.519 110.6 -53.3 0.183 18 H4 H1 E 17 12 6 1.100 109.6 -68.1 0.000 19 O4 OS B 17 12 6 1.430 109.6 171.4 0.000 20 EP+4 EP E 19 17 12 0.700 109.5 -124.8 -0.139 21 EP-4 EP E 19 17 12 0.700 109.5 -4.8 -0.139 22 C5 CG M 17 12 6 1.528 110.1 52.8 0.228 23 H5 H1 E 22 17 12 1.105 108.8 65.6 0.000 24 O5 OS B 22 17 12 1.435 110.8 -54.4 0.000 25 EP+5 EP E 24 22 17 0.700 109.5 -174.4 -0.167 26 EP-5 EP E 24 22 17 0.700 109.5 -65.6 -0.167 27 C6 CG M 22 17 12 1.517 113.3 -174.2 0.132 28 H61 H1 E 27 22 17 1.092 108.3 57.1 0.000 29 H62 H1 E 27 22 17 1.093 108.8 -54.9 0.000 30 O6 OS M 27 22 17 1.413 112.7 178.9 0.000 31 EP+6 EP E 30 27 22 0.700 109.5 -24.0 -0.131 32 EP-6 EP E 30 27 22 0.700 109.5 -144.0 -0.131 LOOP O5 C1 DONE 3,4-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 34ga.dat WGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.281 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.218 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.218 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.110 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OS B 12 6 4 1.421 109.9 -173.3 0.000 15 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.132 16 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.132 17 C4 CG M 12 6 4 1.519 110.6 -53.3 0.147 18 H4 H1 E 17 12 6 1.100 109.6 -68.1 0.000 19 C5 CG 3 17 12 6 1.528 110.1 52.8 0.227 20 H5 H1 E 19 17 12 1.105 108.8 65.6 0.000 21 O5 OS B 19 17 12 1.435 110.8 -54.4 0.000 22 EP+5 EP E 21 19 17 0.700 109.5 178.3 -0.183 23 EP-5 EP E 21 19 17 0.700 109.5 -63.8 -0.183 24 C6 CG 3 19 17 12 1.517 113.3 -174.2 0.138 25 H61 H1 E 24 19 17 1.092 108.3 -55.8 0.000 26 H62 H1 E 24 19 17 1.093 108.8 63.2 0.000 27 O6 OH 3 24 19 17 1.413 112.7 -172.6 0.000 28 H6O HO E 27 24 19 0.955 108.1 -87.2 0.272 29 EP+6 EP E 27 24 19 0.700 109.5 42.8 -0.210 30 EP-6 EP E 27 24 19 0.700 109.5 162.8 -0.210 31 O4 OS M 17 12 6 1.430 109.6 171.4 0.000 32 EP+4 EP E 31 17 12 0.700 109.5 179.6 -0.132 33 EP-4 EP E 31 17 12 0.700 109.5 -59.6 -0.132 LOOP O5 C1 DONE 3,4-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 34la.dat WLA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.275 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.220 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.220 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OS B 12 6 4 1.421 109.9 -173.3 0.000 15 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.134 16 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.134 17 C4 CG M 12 6 4 1.519 110.6 -53.3 0.099 18 H4 H1 E 17 12 6 1.100 109.6 173.6 0.000 19 C5 CG 3 17 12 6 1.528 110.1 52.8 0.172 20 H5 H1 E 19 17 12 1.105 108.8 65.6 0.000 21 O5 OS B 19 17 12 1.435 110.8 -54.4 0.000 22 EP+5 EP E 21 19 17 0.700 109.5 178.3 -0.169 23 EP-5 EP E 21 19 17 0.700 109.5 -63.8 -0.169 24 C6 CG 3 19 17 12 1.517 113.3 -174.2 0.161 25 H61 H1 E 24 19 17 1.092 108.3 -55.8 0.000 26 H62 H1 E 24 19 17 1.093 108.8 63.2 0.000 27 O6 OH 3 24 19 17 1.413 112.7 -172.6 0.000 28 H6O HO E 27 24 19 0.955 108.1 -87.2 0.272 29 EP+6 EP E 27 24 19 0.700 109.5 42.8 -0.210 30 EP-6 EP E 27 24 19 0.700 109.5 162.8 -0.210 31 O4 OS M 17 12 6 1.430 109.6 -63.8 0.000 32 EP+4 EP E 31 17 12 0.700 109.5 179.6 -0.118 33 EP-4 EP E 31 17 12 0.700 109.5 -59.6 -0.118 LOOP O5 C1 DONE 3,4-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 34ma.dat WMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OH 3 6 4 3 1.415 106.3 171.5 0.000 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.289 10 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.215 11 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.215 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OS B 12 6 4 1.421 109.9 -173.3 0.000 15 EP+3 EP E 14 12 6 0.700 109.5 49.9 -0.134 16 EP-3 EP E 14 12 6 0.700 109.5 169.9 -0.134 17 C4 CG M 12 6 4 1.519 110.6 -53.3 0.183 18 H4 H1 E 17 12 6 1.100 109.6 -68.1 0.000 19 C5 CG 3 17 12 6 1.528 110.1 52.8 0.228 20 H5 H1 E 19 17 12 1.105 108.8 65.6 0.000 21 O5 OS B 19 17 12 1.435 110.8 -54.4 0.000 22 EP+5 EP E 21 19 17 0.700 109.5 -174.4 -0.167 23 EP-5 EP E 21 19 17 0.700 109.5 -65.6 -0.167 24 C6 CG 3 19 17 12 1.517 113.3 -174.2 0.131 25 H61 H1 E 24 19 17 1.092 108.3 57.1 0.000 26 H62 H1 E 24 19 17 1.093 108.8 -54.9 0.000 27 O6 OH 3 24 19 17 1.413 112.7 178.9 0.000 28 H6O HO E 27 24 19 0.955 108.1 96.0 0.274 29 EP+6 EP E 27 24 19 0.700 109.5 -24.0 -0.211 30 EP-6 EP E 27 24 19 0.700 109.5 -144.0 -0.211 31 O4 OS M 17 12 6 1.430 109.6 171.4 0.000 32 EP+4 EP E 32 17 12 0.700 109.5 -124.8 -0.139 33 EP-4 EP E 32 17 12 0.700 109.5 -4.8 -0.139 LOOP O5 C1 DONE 3,6-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 36ga.dat VGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.281 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.218 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.218 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.110 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OS B 12 6 4 1.421 109.9 -173.3 0.000 15 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.132 16 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.132 17 C4 CG M 12 6 4 1.519 110.6 -53.3 0.146 18 H4 H1 E 17 12 6 1.100 109.6 -68.1 0.000 19 O4 OH 3 17 12 6 1.430 109.6 171.4 0.000 20 H4O HO E 19 17 12 0.958 109.2 59.6 0.278 21 EP+4 EP E 19 17 12 0.700 109.5 179.6 -0.214 22 EP-4 EP E 19 17 12 0.700 109.5 -59.6 -0.214 23 C5 CG M 17 12 6 1.528 110.1 52.8 0.227 24 H5 H1 E 23 17 12 1.105 108.8 65.6 0.000 25 O5 OS B 23 17 12 1.435 110.8 -54.4 0.000 26 EP+5 EP E 25 23 17 0.700 109.5 178.3 -0.183 27 EP-5 EP E 25 23 17 0.700 109.5 -63.8 -0.183 28 C6 CG M 23 17 12 1.517 113.3 -174.2 0.139 29 H61 H1 E 28 23 17 1.092 108.3 -55.8 0.000 30 H62 H1 E 28 23 17 1.093 108.8 63.2 0.000 31 O6 OS M 28 23 17 1.413 112.7 -172.6 0.000 32 EP+6 EP E 31 28 23 0.700 109.5 42.8 -0.131 33 EP-6 EP E 31 28 23 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 3,6-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 36la.dat VLA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.275 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.220 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.220 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OS B 12 6 4 1.421 109.9 -173.3 0.000 15 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.134 16 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.134 17 C4 CG M 12 6 4 1.519 110.6 -53.3 0.099 18 H4 H1 E 17 12 6 1.100 109.6 173.6 0.000 19 O4 OH 3 17 12 6 1.430 109.6 -63.8 0.000 20 H4O HO E 19 17 12 0.958 109.2 59.6 0.287 21 EP+4 EP E 19 17 12 0.700 109.5 179.6 -0.205 22 EP-4 EP E 19 17 12 0.700 109.5 -59.6 -0.205 23 C5 CG M 17 12 6 1.528 110.1 52.8 0.172 24 H5 H1 E 23 17 12 1.105 108.8 65.6 0.000 25 O5 OS B 23 17 12 1.435 110.8 -54.4 0.000 26 EP+5 EP E 25 23 17 0.700 109.5 178.3 -0.169 27 EP-5 EP E 25 23 17 0.700 109.5 -63.8 -0.169 28 C6 CG M 23 17 12 1.517 113.3 -174.2 0.162 29 H61 H1 E 28 23 18 1.092 108.3 -55.8 0.000 30 H62 H1 E 28 23 18 1.093 108.8 63.2 0.000 31 O6 OS M 28 23 18 1.413 112.7 -172.6 0.000 32 EP+6 EP E 31 28 23 0.700 109.5 42.8 -0.131 33 EP-6 EP E 31 28 23 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 3,6-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 36ma.dat VMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OH 3 6 4 3 1.415 106.3 171.5 0.000 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.289 10 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.215 11 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.215 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OS B 12 6 4 1.421 109.9 -173.3 0.000 15 EP+3 EP E 14 12 6 0.700 109.5 49.9 -0.134 16 EP-3 EP E 14 12 6 0.700 109.5 169.9 -0.134 17 C4 CG M 12 6 4 1.519 110.6 -53.3 0.182 18 H4 H1 E 17 12 6 1.100 109.6 -68.1 0.000 19 O4 OH 3 17 12 6 1.430 109.6 171.4 0.000 20 H4O HO E 19 17 12 0.958 109.2 115.2 0.276 21 EP+4 EP E 19 17 12 0.700 109.5 -124.8 -0.220 22 EP-4 EP E 19 17 12 0.700 109.5 -4.8 -0.220 23 C5 CG M 17 12 6 1.528 110.1 52.8 0.228 24 H5 H1 E 23 17 12 1.105 108.8 65.6 0.000 25 O5 OS B 23 17 12 1.435 110.8 -54.4 0.000 26 EP+5 EP E 25 23 17 0.700 109.5 -174.4 -0.167 27 EP-5 EP E 25 23 17 0.700 109.5 -65.6 -0.167 28 C6 CG M 23 17 12 1.517 113.3 -174.2 0.132 29 H61 H1 E 28 23 17 1.092 108.3 57.1 0.000 30 H62 H1 E 28 23 17 1.093 108.8 -54.9 0.000 31 O6 OS M 28 23 17 1.413 112.7 178.9 0.000 32 EP+6 EP E 31 28 23 0.700 109.5 -24.0 -0.131 33 EP-6 EP E 31 28 23 0.700 109.5 -144.0 -0.131 LOOP O5 C1 DONE 3-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 3ga.dat 3GA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.281 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.218 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.218 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.110 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 C4 CG 3 12 6 4 1.519 110.6 -53.3 0.146 15 H4 H1 E 14 12 6 1.100 109.6 -68.1 0.000 16 O4 OH 3 14 12 6 1.430 109.6 171.4 0.000 17 H4O HO E 16 14 12 0.958 109.2 59.6 0.278 18 EP+4 EP E 16 14 12 0.700 109.5 179.6 -0.214 19 EP-4 EP E 16 14 12 0.700 109.5 -59.6 -0.214 20 C5 CG 3 14 12 6 1.528 110.1 52.8 0.227 21 H5 H1 E 20 14 12 1.105 108.8 65.6 0.000 22 O5 OS B 20 14 12 1.435 110.8 -54.4 0.000 23 EP+5 EP E 22 20 14 0.700 109.5 178.3 -0.183 24 EP-5 EP E 22 20 14 0.700 109.5 -63.8 -0.183 25 C6 CG 3 20 14 12 1.517 113.3 -174.2 0.138 26 H61 H1 E 25 20 14 1.092 108.3 -55.8 0.000 27 H62 H1 E 25 20 14 1.093 108.8 63.2 0.000 28 O6 OH 3 25 20 14 1.413 112.7 -172.6 0.000 29 H6O HO E 28 25 20 0.955 108.1 -87.2 0.272 30 EP+6 EP E 28 25 20 0.700 109.5 42.8 -0.210 31 EP-6 EP E 28 25 20 0.700 109.5 162.8 -0.210 32 O3 OS M 12 6 4 1.421 109.9 -173.3 0.000 33 EP+3 EP E 32 12 6 0.700 109.5 -21.4 -0.132 34 EP-3 EP E 32 12 6 0.700 109.5 98.6 -0.132 LOOP O5 C1 DONE 3-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 3la.dat 3LA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.275 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.220 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.220 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 C4 CG 3 12 6 4 1.519 110.6 -53.3 0.099 15 H4 H1 E 14 12 6 1.100 109.6 173.6 0.000 16 O4 OH 3 14 12 6 1.430 109.6 -63.8 0.000 17 H4O HO E 16 14 12 0.958 109.2 59.6 0.287 18 EP+4 EP E 16 14 12 0.700 109.5 179.6 -0.205 19 EP-4 EP E 16 14 12 0.700 109.5 -59.6 -0.205 20 C5 CG 3 14 12 6 1.528 110.1 52.8 0.172 21 H5 H1 E 20 14 12 1.105 108.8 65.6 0.000 22 O5 OS B 20 14 12 1.435 110.8 -54.4 0.000 23 EP+5 EP E 22 20 14 0.700 109.5 178.3 -0.169 24 EP-5 EP E 22 20 14 0.700 109.5 -63.8 -0.169 25 C6 CG 3 20 14 12 1.517 113.3 -174.2 0.161 26 H61 H1 E 25 20 14 1.092 108.3 -55.8 0.000 27 H62 H1 E 25 20 14 1.093 108.8 63.2 0.000 28 O6 OH 3 25 20 14 1.413 112.7 -172.6 0.000 29 H6O HO E 28 25 20 0.955 108.1 -87.2 0.272 30 EP+6 EP E 28 25 20 0.700 109.5 42.8 -0.210 31 EP-6 EP E 28 25 20 0.700 109.5 162.8 -0.210 32 O3 OS M 12 6 4 1.421 109.9 -173.3 0.000 33 EP+3 EP E 32 12 6 0.700 109.5 -21.4 -0.134 34 EP-3 EP E 32 12 6 0.700 109.5 98.6 -0.134 LOOP O5 C1 DONE 3-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 3ma.dat 3MA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OH 3 6 4 3 1.415 106.3 171.5 0.000 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.289 10 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.215 11 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.215 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 C4 CG 3 12 6 4 1.519 110.6 -53.3 0.182 15 H4 H1 E 14 12 6 1.100 109.6 -68.1 0.000 16 O4 OH 3 14 12 6 1.430 109.6 171.4 0.000 17 H4O HO E 16 14 12 0.958 109.2 115.2 0.276 18 EP+4 EP E 16 14 12 0.700 109.5 -124.8 -0.220 19 EP-4 EP E 16 14 12 0.700 109.5 -4.8 -0.220 20 C5 CG 3 14 12 6 1.528 110.1 52.8 0.228 21 H5 H1 E 20 14 12 1.105 108.8 65.6 0.000 22 O5 OS B 20 14 12 1.435 110.8 -54.4 0.000 23 EP+5 EP E 22 20 14 0.700 109.5 -174.4 -0.167 24 EP-5 EP E 22 20 14 0.700 109.5 -65.6 -0.167 25 C6 CG 3 20 14 12 1.517 113.3 -174.2 0.131 26 H61 H1 E 25 20 14 1.092 108.3 57.1 0.000 27 H62 H1 E 25 20 14 1.093 108.8 -54.9 0.000 28 O6 OH 3 25 20 14 1.413 112.7 178.9 0.000 29 H6O HO E 28 25 20 0.955 108.1 96.0 0.274 30 EP+6 EP E 28 25 20 0.700 109.5 -24.0 -0.211 31 EP-6 EP E 28 25 20 0.700 109.5 -144.0 -0.211 32 O3 OS M 12 6 4 1.421 109.9 -173.3 0.000 33 EP+3 EP E 32 12 6 0.700 109.5 49.9 -0.134 34 EP-3 EP E 32 12 6 0.700 109.5 169.9 -0.134 LOOP O5 C1 DONE 4,6-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 46ga.dat UGA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.281 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.218 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.218 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.109 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -141.4 0.280 16 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.215 17 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.215 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.147 19 H4 H1 E 18 12 6 1.100 109.6 -68.1 0.000 20 O4 OS B 18 12 6 1.430 109.6 171.4 0.000 21 EP+4 EP E 20 18 12 0.700 109.5 179.6 -0.132 22 EP-4 EP E 20 18 12 0.700 109.5 -59.6 -0.132 23 C5 CG M 18 12 6 1.528 110.1 52.8 0.227 24 H5 H1 E 23 18 12 1.105 108.8 65.6 0.000 25 O5 OS B 23 18 12 1.435 110.8 -54.4 0.000 26 EP+5 EP E 25 23 18 0.700 109.5 178.3 -0.183 27 EP-5 EP E 25 23 18 0.700 109.5 -63.8 -0.183 28 C6 CG M 23 18 12 1.517 113.3 -174.2 0.139 29 H61 H1 E 28 23 18 1.092 108.3 -55.8 0.000 30 H62 H1 E 28 23 18 1.093 108.8 63.2 0.000 31 O6 OS M 28 23 18 1.413 112.7 -172.6 0.000 32 EP+6 EP E 31 28 23 0.700 109.5 42.8 -0.131 33 EP-6 EP E 31 28 23 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 4,6-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 46la.dat ULA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.275 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.220 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.220 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -141.4 0.283 16 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.219 17 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.219 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.099 19 H4 H1 E 18 12 6 1.100 109.6 173.6 0.000 20 O4 OS B 18 12 6 1.430 109.6 -63.8 0.000 21 EP+4 EP E 20 18 12 0.700 109.5 179.6 -0.118 22 EP-4 EP E 20 18 12 0.700 109.5 -59.6 -0.118 23 C5 CG M 18 12 6 1.528 110.1 52.8 0.172 24 H5 H1 E 23 18 12 1.105 108.8 65.6 0.000 25 O5 OS B 23 18 12 1.435 110.8 -54.4 0.000 26 EP+5 EP E 25 23 18 0.700 109.5 178.3 -0.169 27 EP-5 EP E 25 23 18 0.700 109.5 -63.8 -0.169 28 C6 CG M 23 18 12 1.517 113.3 -174.2 0.162 29 H61 H1 E 28 23 18 1.092 108.3 -55.8 0.000 30 H62 H1 E 28 23 18 1.093 108.8 63.2 0.000 31 O6 OS M 28 23 18 1.413 112.7 -172.6 0.000 32 EP+6 EP E 31 28 23 0.700 109.5 42.8 -0.131 33 EP-6 EP E 31 28 23 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 4,6-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 46ma.dat UMA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OH 3 6 4 3 1.415 106.3 171.5 0.000 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.289 10 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.215 11 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.215 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -70.1 0.279 16 EP+3 EP E 14 12 6 0.700 109.5 49.9 -0.217 17 EP-3 EP E 14 12 6 0.700 109.5 169.9 -0.217 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.183 19 H4 H1 E 18 12 6 1.100 109.6 -68.1 0.000 20 O4 OS B 18 12 6 1.430 109.6 171.4 0.000 21 EP+4 EP E 20 18 12 0.700 109.5 -124.8 -0.139 22 EP-4 EP E 20 18 12 0.700 109.5 -4.8 -0.139 23 C5 CG M 18 12 6 1.528 110.1 52.8 0.228 24 H5 H1 E 23 18 12 1.105 108.8 65.6 0.000 25 O5 OS B 23 18 12 1.435 110.8 -54.4 0.000 26 EP+5 EP E 25 23 18 0.700 109.5 -174.4 -0.167 27 EP-5 EP E 25 23 18 0.700 109.5 -65.6 -0.167 28 C6 CG M 23 18 12 1.517 113.3 -174.2 0.132 29 H61 H1 E 28 23 18 1.092 108.3 57.1 0.000 30 H62 H1 E 28 23 18 1.093 108.8 -54.9 0.000 31 O6 OS M 28 23 18 1.413 112.7 178.9 0.000 32 EP+6 EP E 31 28 23 0.700 109.5 -24.0 -0.131 33 EP-6 EP E 31 28 23 0.700 109.5 -144.0 -0.131 LOOP O5 C1 DONE 4-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 4ga.dat 4GA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.281 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.218 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.218 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.109 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -141.4 0.280 16 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.215 17 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.215 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.147 19 H4 H1 E 18 12 6 1.100 109.6 -68.1 0.000 20 C5 CG 3 18 12 6 1.528 110.1 52.8 0.227 21 H5 H1 E 20 18 12 1.105 108.8 65.6 0.000 22 O5 OS B 20 18 12 1.435 110.8 -54.4 0.000 23 EP+5 EP E 22 20 18 0.700 109.5 178.3 -0.183 24 EP-5 EP E 22 20 18 0.700 109.5 -63.8 -0.183 25 C6 CG 3 20 18 12 1.517 113.3 -174.2 0.138 26 H61 H1 E 25 20 18 1.092 108.3 -55.8 0.000 27 H62 H1 E 25 20 18 1.093 108.8 63.2 0.000 28 O6 OH 3 25 20 18 1.413 112.7 -172.6 0.000 29 H6O HO E 28 25 20 0.955 108.1 -87.2 0.272 30 EP+6 EP E 28 25 20 0.700 109.5 42.8 -0.210 31 EP-6 EP E 28 25 20 0.700 109.5 162.8 -0.210 32 O4 OS M 18 12 6 1.430 109.6 171.4 0.000 33 EP+4 EP E 32 18 12 0.700 109.5 179.6 -0.132 34 EP-4 EP E 32 18 12 0.700 109.5 -59.6 -0.132 LOOP O5 C1 DONE 4-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 4la.dat 4LA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.275 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.220 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.220 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -141.4 0.283 16 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.219 17 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.219 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.099 19 H4 H1 E 18 12 6 1.100 109.6 173.6 0.000 20 C5 CG 3 18 12 6 1.528 110.1 52.8 0.172 21 H5 H1 E 20 18 12 1.105 108.8 65.6 0.000 22 O5 OS B 20 18 12 1.435 110.8 -54.4 0.000 23 EP+5 EP E 22 20 18 0.700 109.5 178.3 -0.169 24 EP-5 EP E 22 20 18 0.700 109.5 -63.8 -0.169 25 C6 CG 3 20 18 12 1.517 113.3 -174.2 0.161 26 H61 H1 E 25 20 18 1.092 108.3 -55.8 0.000 27 H62 H1 E 25 20 18 1.093 108.8 63.2 0.000 28 O6 OH 3 25 20 18 1.413 112.7 -172.6 0.000 29 H6O HO E 28 25 20 0.955 108.1 -87.2 0.272 30 EP+6 EP E 28 25 20 0.700 109.5 42.8 -0.210 31 EP-6 EP E 28 25 20 0.700 109.5 162.8 -0.210 32 O4 OS M 18 12 6 1.430 109.6 -63.8 0.000 33 EP+4 EP E 32 18 12 0.700 109.5 179.6 -0.118 34 EP-4 EP E 32 18 12 0.700 109.5 -59.6 -0.118 LOOP O5 C1 DONE 4-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 4ma.dat 4MA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OH 3 6 4 3 1.415 106.3 171.5 0.000 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.289 10 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.215 11 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.215 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -70.1 0.279 16 EP+3 EP E 14 12 6 0.700 109.5 49.9 -0.217 17 EP-3 EP E 14 12 6 0.700 109.5 169.9 -0.217 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.183 19 H4 H1 E 18 12 6 1.100 109.6 -68.1 0.000 20 C5 CG 3 18 12 6 1.528 110.1 52.8 0.228 21 H5 H1 E 20 18 12 1.105 108.8 65.6 0.000 22 O5 OS B 20 18 12 1.435 110.8 -54.4 0.000 23 EP+5 EP E 22 20 18 0.700 109.5 -174.4 -0.167 24 EP-5 EP E 22 20 18 0.700 109.5 -65.6 -0.167 25 C6 CG 3 20 18 12 1.517 113.3 -174.2 0.131 26 H61 H1 E 25 20 18 1.092 108.3 57.1 0.000 27 H62 H1 E 25 20 18 1.093 108.8 -54.9 0.000 28 O6 OH 3 25 20 18 1.413 112.7 178.9 0.000 29 H6O HO E 28 25 20 0.955 108.1 96.0 0.274 30 EP+6 EP E 28 25 20 0.700 109.5 -24.0 -0.211 31 EP-6 EP E 28 25 20 0.700 109.5 -144.0 -0.211 32 O4 OS M 18 12 6 1.430 109.6 171.4 0.000 33 EP+4 EP E 32 18 12 0.700 109.5 -124.8 -0.139 34 EP-4 EP E 32 18 12 0.700 109.5 -4.8 -0.139 LOOP O5 C1 DONE 6-[A-D-GLUCOPYRANO-] non-terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs 6ga.dat 6GA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.281 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.218 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.218 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.109 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -141.4 0.280 16 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.215 17 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.215 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.146 19 H4 H1 E 18 12 6 1.100 109.6 -68.1 0.000 20 O4 OH 3 18 12 6 1.430 109.6 171.4 0.000 21 H4O HO E 20 18 12 0.958 109.2 59.6 0.278 22 EP+4 EP E 20 18 12 0.700 109.5 179.6 -0.214 23 EP-4 EP E 20 18 12 0.700 109.5 -59.6 -0.214 24 C5 CG M 18 12 6 1.528 110.1 52.8 0.227 25 H5 H1 E 24 18 12 1.105 108.8 65.6 0.000 26 O5 OS B 24 18 12 1.435 110.8 -54.4 0.000 27 EP+5 EP E 26 24 18 0.700 109.5 178.3 -0.183 28 EP-5 EP E 26 24 18 0.700 109.5 -63.8 -0.183 29 C6 CG M 24 18 12 1.517 113.3 -174.2 0.139 30 H61 H1 E 29 24 18 1.092 108.3 -55.8 0.000 31 H62 H1 E 29 24 18 1.093 108.8 63.2 0.000 32 O6 OS M 29 24 18 1.413 112.7 -172.6 0.000 33 EP+6 EP E 32 29 24 0.700 109.5 42.8 -0.131 34 EP-6 EP E 32 29 24 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 6-[A-D-GALACTO-] non-terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs 6la.dat 6LA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.275 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.220 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.220 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -141.4 0.283 16 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.219 17 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.219 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.099 19 H4 H1 E 18 12 6 1.100 109.6 173.6 0.000 20 O4 OH 3 18 12 6 1.430 109.6 -63.8 0.000 21 H4O HO E 20 18 12 0.958 109.2 59.6 0.287 22 EP+4 EP E 20 18 12 0.700 109.5 179.6 -0.205 23 EP-4 EP E 20 18 12 0.700 109.5 -59.6 -0.205 24 C5 CG M 18 12 6 1.528 110.1 52.8 0.172 25 H5 H1 E 24 18 12 1.105 108.8 65.6 0.000 26 O5 OS B 24 18 12 1.435 110.8 -54.4 0.000 27 EP+5 EP E 26 24 18 0.700 109.5 178.3 -0.169 28 EP-5 EP E 26 24 18 0.700 109.5 -63.8 -0.169 29 C6 CG M 24 18 12 1.517 113.3 -174.2 0.162 30 H61 H1 E 29 24 18 1.092 108.3 -55.8 0.000 31 H62 H1 E 29 24 18 1.093 108.8 63.2 0.000 32 O6 OS M 29 24 18 1.413 112.7 -172.6 0.000 34 EP+6 EP E 32 29 24 0.700 109.5 42.8 -0.131 35 EP-6 EP E 32 29 24 0.700 109.5 162.8 -0.131 LOOP O5 C1 DONE 6-[A-D-MANNO-] non-terminal residue, hf/6-31g* RESP 010 ENS AVG EPs 6ma.dat 6MA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OH 3 6 4 3 1.415 106.3 171.5 0.000 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.289 10 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.215 11 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.215 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -70.1 0.279 16 EP+3 EP E 14 12 6 0.700 109.5 49.9 -0.217 17 EP-3 EP E 14 12 6 0.700 109.5 169.9 -0.217 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.182 19 H4 H1 E 18 12 6 1.100 109.6 -68.1 0.000 20 O4 OH 3 18 12 6 1.430 109.6 171.4 0.000 21 H4O HO E 20 18 12 0.958 109.2 115.2 0.276 22 EP+4 EP E 20 18 12 0.700 109.5 -124.8 -0.220 23 EP-4 EP E 20 18 12 0.700 109.5 -4.8 -0.220 24 C5 CG M 18 12 6 1.528 110.1 52.8 0.228 25 H5 H1 E 24 18 12 1.105 108.8 65.6 0.000 26 O5 OS B 24 18 12 1.435 110.8 -54.4 0.000 27 EP+5 EP E 26 24 18 0.700 109.5 -174.4 -0.167 28 EP-5 EP E 26 24 18 0.700 109.5 -65.6 -0.167 29 C6 CG M 24 18 12 1.517 113.3 -174.2 0.132 30 H61 H1 E 29 24 18 1.092 108.3 57.1 0.000 31 H62 H1 E 29 24 18 1.093 108.8 -54.9 0.000 32 O6 OS M 29 24 18 1.413 112.7 178.9 0.000 33 EP+6 EP E 32 29 24 0.700 109.5 -24.0 -0.131 34 EP-6 EP E 32 29 24 0.700 109.5 -144.0 -0.131 LOOP O5 C1 DONE A-D-GLUCOPYRANOS terminal ESP hf/6-31G* RESP 010 ENS AVG and EPs ga.dat 1GA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.292 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -169.2 0.170 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.281 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.218 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.218 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.109 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -141.4 0.280 16 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.215 17 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.215 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.146 19 H4 H1 E 18 12 6 1.100 109.6 -68.1 0.000 20 O4 OH 3 18 12 6 1.430 109.6 171.4 0.000 21 H4O HO E 20 18 12 0.958 109.2 59.6 0.278 22 EP+4 EP E 20 18 12 0.700 109.5 179.6 -0.214 23 EP-4 EP E 20 18 12 0.700 109.5 -59.6 -0.214 24 C5 CG M 18 12 6 1.528 110.1 52.8 0.227 25 H5 H1 E 24 18 12 1.105 108.8 65.6 0.000 26 O5 OS B 24 18 12 1.435 110.8 -54.4 0.000 27 EP+5 EP E 26 24 18 0.700 109.5 178.3 -0.183 28 EP-5 EP E 26 24 18 0.700 109.5 -63.8 -0.183 29 C6 CG M 24 18 12 1.517 113.3 -174.2 0.138 30 H61 H1 E 29 24 18 1.092 108.3 -55.8 0.000 31 H62 H1 E 29 24 18 1.093 108.8 63.2 0.000 32 O6 OH M 29 24 18 1.413 112.7 -172.6 0.000 33 H6O HO E 32 29 24 0.955 108.1 -87.2 0.272 34 EP+6 EP E 32 29 24 0.700 109.5 42.8 -0.210 35 EP-6 EP E 32 29 24 0.700 109.5 162.8 -0.210 LOOP O5 C1 DONE A-D-GALACTO- terminal residue, hf/6-31g* RESP0.010 ENS AVG EPs la.dat 1LA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.270 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.222 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.000 8 O2 OH 3 6 4 3 1.415 110.0 52.1 0.000 9 H2O HO E 8 6 4 0.957 110.0 -74.7 0.275 10 EP+2 EP E 8 6 4 0.700 109.5 43.3 -0.220 11 EP-2 EP E 8 6 4 0.700 109.5 163.3 -0.220 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.118 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -141.4 0.283 16 EP+3 EP E 14 12 6 0.700 109.5 -21.4 -0.219 17 EP-3 EP E 14 12 6 0.700 109.5 98.6 -0.219 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.099 19 H4 H1 E 18 12 6 1.100 109.6 173.6 0.000 20 O4 OH 3 18 12 6 1.430 109.6 -63.8 0.000 21 H4O HO E 20 18 12 0.958 109.2 59.6 0.287 22 EP+4 EP E 20 18 12 0.700 109.5 179.6 -0.205 23 EP-4 EP E 20 18 12 0.700 109.5 -59.6 -0.205 24 C5 CG M 18 12 6 1.528 110.1 52.8 0.172 25 H5 H1 E 24 18 12 1.105 108.8 65.6 0.000 26 O5 OS B 24 18 12 1.435 110.8 -54.4 0.000 27 EP+5 EP E 26 24 18 0.700 109.5 178.3 -0.169 28 EP-5 EP E 26 24 18 0.700 109.5 -63.8 -0.169 29 C6 CG M 24 18 12 1.517 113.3 -174.2 0.161 30 H61 H1 E 29 24 18 1.092 108.3 -55.8 0.000 31 H62 H1 E 29 24 18 1.093 108.8 63.2 0.000 32 O6 OH M 29 24 18 1.413 112.7 -172.6 0.000 33 H6O HO E 32 29 24 0.955 108.1 -87.2 0.272 34 EP+6 EP E 32 29 24 0.700 109.5 42.8 -0.210 35 EP-6 EP E 32 29 24 0.700 109.5 162.8 -0.210 LOOP O5 C1 DONE A-D-MANNO- terminal residue, hf/6-31g* RESP 010 ENS AVG EPs ma.dat 1MA INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 -40.0 0.251 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.133 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.000 8 O2 OH 3 6 4 3 1.415 106.3 171.5 0.000 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.289 10 EP+2 EP E 8 6 4 0.700 109.5 47.9 -0.215 11 EP-2 EP E 8 6 4 0.700 109.5 -72.1 -0.215 12 C3 CG M 6 4 3 1.529 110.3 -67.6 0.130 13 H3 H1 E 12 6 4 1.101 109.0 65.8 0.000 14 O3 OH 3 12 6 4 1.421 109.9 -173.3 0.000 15 H3O HO E 14 12 6 0.976 108.5 -70.1 0.279 16 EP+3 EP E 14 12 6 0.700 109.5 49.9 -0.217 17 EP-3 EP E 14 12 6 0.700 109.5 169.9 -0.217 18 C4 CG M 12 6 4 1.519 110.6 -53.3 0.182 19 H4 H1 E 18 12 6 1.100 109.6 -68.1 0.000 20 O4 OH 3 18 12 6 1.430 109.6 171.4 0.000 21 H4O HO E 20 18 12 0.958 109.2 115.2 0.276 22 EP+4 EP E 20 18 12 0.700 109.5 -124.8 -0.220 23 EP-4 EP E 20 18 12 0.700 109.5 -4.8 -0.220 24 C5 CG M 18 12 6 1.528 110.1 52.8 0.228 25 H5 H1 E 24 18 12 1.105 108.8 65.6 0.000 26 O5 OS B 24 18 12 1.435 110.8 -54.4 0.000 27 EP+5 EP E 26 24 18 0.700 109.5 -174.4 -0.167 28 EP-5 EP E 26 24 18 0.700 109.5 -65.6 -0.167 29 C6 CG M 24 18 12 1.517 113.3 -174.2 0.131 30 H61 H1 E 29 24 18 1.092 108.3 57.1 0.000 31 H62 H1 E 29 24 18 1.093 108.8 -54.9 0.000 32 O6 OH M 29 24 18 1.413 112.7 178.9 0.000 33 H6O HO E 32 29 24 0.955 108.1 96.0 0.274 34 EP+6 EP E 32 29 24 0.700 109.5 -24.0 -0.211 35 EP-6 EP E 32 29 24 0.700 109.5 -144.0 -0.211 LOOP O5 C1 DONE 2,3-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 23gb.dat ZGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.143 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.277 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.212 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.212 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.178 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 O4 OH 3 18 9 6 1.430 107.9 -174.0 0.000 21 H4O HO E 20 18 9 0.958 109.2 -139.6 0.281 22 EP+4 EP E 20 18 9 0.700 109.5 -19.6 -0.217 23 EP-4 EP E 20 18 9 0.700 109.5 100.4 -0.217 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.113 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 C2 CG B 24 18 9 1.529 110.6 52.8 0.231 27 H2 H1 E 26 24 18 1.105 104.4 63.4 0.000 28 O2 OS B 26 24 18 1.415 109.5 -174.5 0.000 29 EP+2 EP E 28 26 24 0.700 109.5 -29.4 -0.137 30 EP-2 EP E 28 26 24 0.700 109.5 90.6 -0.137 31 O3 OS M 24 18 9 1.421 108.7 173.5 0.000 32 EP+3 EP E 31 24 18 0.700 109.5 171.3 -0.135 33 EP-3 EP E 31 24 18 0.700 109.5 -68.7 -0.135 LOOP C2 C1 DONE 2,3-[B-D-GALACTO] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 23lb.dat ZLB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.173 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.213 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.213 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.094 19 H4 H1 E 18 9 6 1.100 107.5 -173.8 0.000 20 O4 OH 3 18 9 6 1.430 111.7 67.6 0.000 21 H4O HO E 20 18 9 0.958 109.2 -21.8 0.292 22 EP+4 EP E 20 18 9 0.700 109.5 -141.8 -0.202 23 EP-4 EP E 20 18 9 0.700 109.5 98.2 -0.202 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.139 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 C2 CG B 24 18 9 1.529 110.6 52.8 0.231 27 H2 H1 E 26 24 18 1.105 104.4 63.4 0.000 28 O2 OS B 26 24 18 1.415 109.5 -174.5 0.000 29 EP+2 EP E 28 26 24 0.700 109.5 -29.4 -0.140 30 EP-2 EP E 28 26 24 0.700 109.5 90.6 -0.140 31 O3 OS M 24 18 9 1.421 108.7 173.5 0.000 32 EP+3 EP E 31 24 18 0.700 109.5 171.3 -0.133 33 EP-3 EP E 31 24 18 0.700 109.5 -68.7 -0.133 LOOP C2 C1 DONE 2,3-[B-D-MANNO] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 23mb.dat ZMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.144 12 H61 H1 E 11 9 6 1.092 108.3 179.3 0.000 13 H62 H1 E 11 9 6 1.093 108.8 62.9 0.000 14 O6 OH 3 11 9 6 1.413 112.7 -65.1 0.000 15 H6O HO E 14 11 9 0.955 108.1 -96.0 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 24.0 -0.209 17 EP-6 EP E 14 11 9 0.700 109.5 144.0 -0.209 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.196 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 O4 OH 3 18 9 6 1.430 107.9 -174.0 0.000 21 H4O HO E 20 18 9 0.958 109.2 -124.9 0.279 22 EP+4 EP E 20 18 9 0.700 109.5 -4.9 -0.224 23 EP-4 EP E 20 18 9 0.700 109.5 115.1 -0.224 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.144 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 C2 CG B 24 18 9 1.529 110.6 52.8 0.138 27 H2 H1 E 26 24 18 1.105 106.2 -171.0 0.000 28 O2 OS B 26 24 18 1.415 113.9 66.1 0.000 29 EP+2 EP E 28 26 24 0.700 109.5 166.3 -0.114 30 EP-2 EP E 28 26 24 0.700 109.5 -73.7 -0.114 31 O3 OS M 24 18 9 1.421 108.7 173.5 0.000 32 EP+3 EP E 31 24 18 0.700 109.5 48.7 -0.132 33 EP-3 EP E 31 24 18 0.700 109.5 -71.3 -0.132 LOOP C2 C1 DONE 2,4-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 24gb.dat YGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.143 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.277 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.212 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.212 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.178 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.112 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OH 3 20 18 9 1.421 108.7 173.5 0.000 23 H30 HO E 22 20 18 0.976 108.5 51.3 0.282 24 EP+3 EP E 22 20 18 0.700 109.5 171.3 -0.219 25 EP-3 EP E 22 20 18 0.700 109.5 -68.7 -0.219 26 C2 CG B 20 18 9 1.529 110.6 52.8 0.231 27 H2 H1 E 26 20 18 1.105 104.4 63.4 0.000 28 O2 OS B 26 20 18 1.415 109.5 -174.5 0.000 29 EP+2 EP E 28 26 20 0.700 109.5 -29.4 -0.137 30 EP-2 EP E 28 26 20 0.700 109.5 90.6 -0.137 31 O4 OS M 18 9 6 1.430 107.9 -174.0 0.000 32 EP+4 EP E 31 18 9 0.700 109.5 -19.6 -0.133 33 EP-4 EP E 31 18 9 0.700 109.5 100.4 -0.133 LOOP C2 C1 DONE 2,4-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 24lb.dat YLB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.173 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.213 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.213 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.095 19 H4 H1 E 18 9 6 1.100 107.5 -173.8 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.139 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OH 3 20 18 9 1.421 108.7 173.5 0.000 23 H30 HO E 22 20 18 0.976 108.5 51.3 0.281 24 EP+3 EP E 22 20 18 0.700 109.5 171.3 -0.217 25 EP-3 EP E 22 20 18 0.700 109.5 -68.7 -0.217 26 C2 CG B 20 18 9 1.529 110.6 52.8 0.231 27 H2 H1 E 26 20 18 1.105 104.4 63.4 0.000 28 O2 OS B 26 20 18 1.415 109.5 -174.5 0.000 29 EP+2 EP E 28 26 20 0.700 109.5 -29.4 -0.140 30 EP-2 EP E 28 26 20 0.700 109.5 90.6 -0.140 31 O4 OS M 18 9 6 1.430 111.7 67.6 0.000 32 EP+4 EP E 31 18 9 0.700 109.5 -141.8 -0.113 33 EP-4 EP E 31 18 9 0.700 109.5 98.2 -0.113 LOOP C2 C1 DONE 2,4-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 24mb.dat YMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.144 12 H61 H1 E 11 9 6 1.092 108.3 179.3 0.000 13 H62 H1 E 11 9 6 1.093 108.8 62.9 0.000 14 O6 OH 3 11 9 6 1.413 112.7 -65.1 0.000 15 H6O HO E 14 11 9 0.955 108.1 -96.0 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 24.0 -0.209 17 EP-6 EP E 14 11 9 0.700 109.5 144.0 -0.209 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.196 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.143 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OH 3 20 18 9 1.421 108.7 173.5 0.000 23 H30 HO E 22 20 18 0.976 108.5 168.7 0.278 24 EP+3 EP E 22 20 18 0.700 109.5 48.7 -0.214 25 EP-3 EP E 22 20 18 0.700 109.5 -71.3 -0.214 26 C2 CG B 20 18 9 1.529 110.6 52.8 0.138 27 H2 H1 E 26 20 18 1.105 106.2 -171.0 0.000 28 O2 OS B 26 20 18 1.415 113.9 66.1 0.000 29 EP+2 EP E 28 26 20 0.700 109.5 166.3 -0.114 30 EP-2 EP E 28 26 20 0.700 109.5 -73.7 -0.114 31 O4 OS M 18 9 6 1.430 107.9 -174.0 0.000 32 EP+4 EP E 31 18 9 0.700 109.5 -4.9 -0.141 33 EP-4 EP E 31 18 9 0.700 109.5 115.1 -0.141 LOOP C2 C1 DONE 2,6-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 26gb.dat XGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.178 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OH 3 11 9 6 1.430 107.9 -174.0 0.000 14 H4O HO E 13 11 9 0.958 109.2 -139.6 0.281 15 EP+4 EP E 13 11 9 0.700 109.5 -19.6 -0.217 16 EP-4 EP E 13 11 9 0.700 109.5 100.4 -0.217 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.112 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OH 3 17 11 9 1.421 108.7 173.5 0.000 20 H30 HO E 19 17 11 0.976 108.5 51.3 0.282 21 EP+3 EP E 19 17 11 0.700 109.5 171.3 -0.219 22 EP-3 EP E 19 17 11 0.700 109.5 -68.7 -0.219 23 C2 CG B 17 11 9 1.529 110.6 52.8 0.231 24 H2 H1 E 23 17 11 1.105 104.4 63.4 0.000 25 O2 OS B 23 17 11 1.415 109.5 -174.5 0.000 26 EP+2 EP E 25 23 17 0.700 109.5 -29.4 -0.137 27 EP-2 EP E 25 23 17 0.700 109.5 90.6 -0.137 28 C6 CG M 9 6 4 1.517 106.6 -177.2 0.143 29 H61 H1 E 28 9 6 1.092 108.3 -178.0 0.000 30 H62 H1 E 28 9 6 1.093 108.8 -59.0 0.000 31 O6 OS M 28 9 6 1.413 112.7 65.2 0.000 32 EP+6 EP E 31 28 9 0.700 109.5 178.1 -0.130 33 EP-6 EP E 31 28 9 0.700 109.5 61.9 -0.130 LOOP C2 C1 DONE 2,6-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 26lb.dat XLB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.094 12 H4 H1 E 11 9 6 1.100 107.5 -173.8 0.000 13 O4 OH 3 11 9 6 1.430 111.7 67.6 0.000 14 H4O HO E 13 11 9 0.958 109.2 -21.8 0.292 15 EP+4 EP E 13 11 9 0.700 109.5 -141.8 -0.202 16 EP-4 EP E 13 11 9 0.700 109.5 98.2 -0.202 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.139 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OH 3 17 11 9 1.421 108.7 173.5 0.000 20 H30 HO E 19 17 11 0.976 108.5 51.3 0.281 21 EP+3 EP E 19 17 11 0.700 109.5 171.3 -0.217 22 EP-3 EP E 19 17 11 0.700 109.5 -68.7 -0.217 23 C2 CG B 17 11 9 1.529 110.6 52.8 0.231 24 H2 H1 E 23 17 11 1.105 104.4 63.4 0.000 25 O2 OS B 23 17 11 1.415 109.5 -174.5 0.000 26 EP+2 EP E 25 23 17 0.700 109.5 -29.4 -0.140 27 EP-2 EP E 25 23 17 0.700 109.5 90.6 -0.140 28 C6 CG M 9 6 4 1.517 106.6 -177.2 0.173 29 H61 H1 E 28 9 6 1.092 108.3 -178.0 0.000 30 H62 H1 E 28 9 6 1.093 108.8 -59.0 0.000 31 O6 OS M 28 9 6 1.413 112.7 65.2 0.000 32 EP+6 EP E 31 28 9 0.700 109.5 178.1 -0.133 33 EP-6 EP E 31 28 9 0.700 109.5 61.9 -0.133 LOOP C2 C1 DONE 2,6-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 26mb.dat XMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.196 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OH 3 11 9 6 1.430 107.9 -174.0 0.000 14 H4O HO E 13 11 9 0.958 109.2 -124.9 0.279 15 EP+4 EP E 13 11 9 0.700 109.5 -4.9 -0.224 16 EP-4 EP E 13 11 9 0.700 109.5 115.1 -0.224 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.143 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OH 3 17 11 9 1.421 108.7 173.5 0.000 20 H30 HO E 19 17 11 0.976 108.5 168.7 0.278 21 EP+3 EP E 19 17 11 0.700 109.5 48.7 -0.214 22 EP-3 EP E 19 17 11 0.700 109.5 -71.3 -0.214 23 C2 CG B 17 11 9 1.529 110.6 52.8 0.138 24 H2 H1 E 23 17 11 1.105 106.2 -171.0 0.000 25 O2 OS B 23 17 11 1.415 113.9 66.1 0.000 26 EP+2 EP E 25 23 17 0.700 109.5 166.3 -0.114 27 EP-2 EP E 25 23 17 0.700 109.5 -73.7 -0.114 28 C6 CG M 9 6 4 1.517 106.6 -177.2 0.144 29 H61 H1 E 28 9 6 1.092 108.3 179.3 0.000 30 H62 H1 E 28 9 6 1.093 108.8 62.9 0.000 31 O6 OS M 28 9 6 1.413 112.7 -65.1 0.000 32 EP+6 EP E 31 28 9 0.700 109.5 24.0 -0.129 33 EP-6 EP E 31 28 9 0.700 109.5 144.0 -0.129 LOOP C2 C1 DONE 2-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 2gb.dat 2GB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.143 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.277 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.212 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.212 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.178 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 O4 OH 3 18 9 6 1.430 107.9 -174.0 0.000 21 H4O HO E 20 18 9 0.958 109.2 -139.6 0.281 22 EP+4 EP E 20 18 9 0.700 109.5 -19.6 -0.217 23 EP-4 EP E 20 18 9 0.700 109.5 100.4 -0.217 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.112 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 O3 OH 3 24 18 9 1.421 108.7 173.5 0.000 27 H30 HO E 26 24 18 0.976 108.5 51.3 0.282 28 EP+3 EP E 26 24 18 0.700 109.5 171.3 -0.219 29 EP-3 EP E 26 24 18 0.700 109.5 -68.7 -0.219 30 C2 CG M 24 18 9 1.529 110.6 52.8 0.231 31 H2 H1 E 30 24 18 1.105 104.4 63.4 0.000 32 O2 OS M 30 24 18 1.415 109.5 -174.5 0.000 33 EP+2 EP E 32 30 24 0.700 109.5 -29.4 -0.137 34 EP-2 EP E 32 30 24 0.700 109.5 90.6 -0.137 LOOP C2 C1 DONE 2-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 2lb.dat 2LB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.173 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.213 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.213 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.094 19 H4 H1 E 18 9 6 1.100 107.5 -173.8 0.000 20 O4 OH 3 18 9 6 1.430 111.7 67.6 0.000 21 H4O HO E 20 18 9 0.958 109.2 -21.8 0.292 22 EP+4 EP E 20 18 9 0.700 109.5 -141.8 -0.202 23 EP-4 EP E 20 18 9 0.700 109.5 98.2 -0.202 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.139 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 O3 OH 3 24 18 9 1.421 108.7 173.5 0.000 27 H30 HO E 26 24 18 0.976 108.5 51.3 0.281 28 EP+3 EP E 26 24 18 0.700 109.5 171.3 -0.217 29 EP-3 EP E 26 24 18 0.700 109.5 -68.7 -0.217 30 C2 CG M 24 18 9 1.529 110.6 52.8 0.231 31 H2 H1 E 30 24 18 1.105 104.4 63.4 0.000 32 O2 OS M 30 24 18 1.415 109.5 -174.5 0.000 33 EP+2 EP E 32 30 24 0.700 109.5 -29.4 -0.140 34 EP-2 EP E 32 30 24 0.700 109.5 90.6 -0.140 LOOP C2 C1 DONE 2-[B-D-MANNO] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 2mb.dat 2MB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.144 12 H61 H1 E 11 9 6 1.092 108.3 179.3 0.000 13 H62 H1 E 11 9 6 1.093 108.8 62.9 0.000 14 O6 OH 3 11 9 6 1.413 112.7 -65.1 0.000 15 H6O HO E 14 11 9 0.955 108.1 -96.0 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 24.0 -0.209 17 EP-6 EP E 14 11 9 0.700 109.5 144.0 -0.209 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.196 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 O4 OH 3 18 9 6 1.430 107.9 -174.0 0.000 21 H4O HO E 20 18 9 0.958 109.2 -124.9 0.279 22 EP+4 EP E 20 18 9 0.700 109.5 -4.9 -0.224 23 EP-4 EP E 20 18 9 0.700 109.5 115.1 -0.224 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.143 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 O3 OH 3 24 18 9 1.421 108.7 173.5 0.000 27 H30 HO E 26 24 18 0.976 108.5 168.7 0.278 28 EP+3 EP E 26 24 18 0.700 109.5 48.7 -0.214 29 EP-3 EP E 26 24 18 0.700 109.5 -71.3 -0.214 30 C2 CG M 24 18 9 1.529 110.6 52.8 0.138 31 H2 H1 E 30 24 18 1.105 106.2 -171.0 0.000 32 O2 OS M 30 24 18 1.415 113.9 66.1 0.000 33 EP+2 EP E 32 30 24 0.700 109.5 166.3 -0.114 34 EP-2 EP E 32 30 24 0.700 109.5 -73.7 -0.114 LOOP C2 C1 DONE 3,4-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 34gb.dat WGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.143 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.277 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.212 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.212 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.178 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.113 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OS B 20 18 9 1.421 108.7 173.5 0.000 23 EP+3 EP E 22 20 18 0.700 109.5 171.3 -0.135 24 EP-3 EP E 22 20 18 0.700 109.5 -68.7 -0.135 25 C2 CG B 20 18 9 1.529 110.6 52.8 0.230 26 H2 H1 E 25 20 18 1.105 104.4 63.4 0.000 27 O2 OH 3 25 20 18 1.415 109.5 -174.5 0.000 28 H2O HO E 27 25 20 0.957 110.0 -149.4 0.276 29 EP+2 EP E 27 25 20 0.700 109.5 -29.4 -0.218 30 EP-2 EP E 27 25 20 0.700 109.5 90.6 -0.218 31 O4 OS M 18 9 6 1.430 107.9 -174.0 0.000 32 EP+4 EP E 31 18 9 0.700 109.5 -19.6 -0.133 33 EP-4 EP E 31 18 9 0.700 109.5 100.4 -0.133 LOOP C2 C1 DONE 3,4-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 34lb.dat WLB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.173 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.213 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.213 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.095 19 H4 H1 E 18 9 6 1.100 107.5 -173.8 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.139 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OS B 20 18 9 1.421 108.7 173.5 0.000 23 EP+3 EP E 22 20 18 0.700 109.5 171.3 -0.133 24 EP-3 EP E 22 20 18 0.700 109.5 -68.7 -0.133 25 C2 CG B 20 18 9 1.529 110.6 52.8 0.230 26 H2 H1 E 25 20 18 1.105 104.4 63.4 0.000 27 O2 OH 3 25 20 18 1.415 109.5 -174.5 0.000 28 H2O HO E 27 25 20 0.957 110.0 -149.4 0.272 29 EP+2 EP E 27 25 20 0.700 109.5 -29.4 -0.219 30 EP-2 EP E 27 25 20 0.700 109.5 90.6 -0.219 31 O4 OS M 18 9 6 1.430 111.7 67.6 0.000 32 EP+4 EP E 31 18 9 0.700 109.5 -141.8 -0.113 33 EP-4 EP E 31 18 9 0.700 109.5 98.2 -0.113 LOOP C2 C1 DONE 3,4-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 34mb.dat WMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.144 12 H61 H1 E 11 9 6 1.092 108.3 179.3 0.000 13 H62 H1 E 11 9 6 1.093 108.8 62.9 0.000 14 O6 OH 3 11 9 6 1.413 112.7 -65.1 0.000 15 H6O HO E 14 11 9 0.955 108.1 -96.0 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 24.0 -0.209 17 EP-6 EP E 14 11 9 0.700 109.5 144.0 -0.209 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.196 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.144 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OS B 20 18 9 1.421 108.7 173.5 0.000 23 EP+3 EP E 22 20 18 0.700 109.5 48.7 -0.132 24 EP-3 EP E 22 20 18 0.700 109.5 -71.3 -0.132 25 C2 CG B 20 18 9 1.529 110.6 52.8 0.138 26 H2 H1 E 25 20 18 1.105 106.2 -171.0 0.000 27 O2 OH 3 25 20 18 1.415 113.9 66.1 0.000 28 H2O HO E 27 25 20 0.957 110.0 46.3 0.287 29 EP+2 EP E 27 25 20 0.700 109.5 166.3 -0.201 30 EP-2 EP E 27 25 20 0.700 109.5 -73.7 -0.201 31 O4 OS M 18 9 6 1.430 107.9 -174.0 0.000 32 EP+4 EP E 31 18 9 0.700 109.5 -4.9 -0.141 33 EP-4 EP E 31 18 9 0.700 109.5 115.1 -0.141 LOOP C2 C1 DONE 3,6-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 36gb.dat VGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.178 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OH 3 11 9 6 1.430 107.9 -174.0 0.000 14 H4O HO E 16 11 9 0.958 109.2 -139.6 0.281 15 EP+4 EP E 16 11 9 0.700 109.5 -19.6 -0.217 16 EP-4 EP E 16 11 9 0.700 109.5 100.4 -0.217 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.113 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OS B 17 11 9 1.421 108.7 173.5 0.000 20 EP+3 EP E 19 17 11 0.700 109.5 171.3 -0.135 21 EP-3 EP E 19 17 11 0.700 109.5 -68.7 -0.135 22 C2 CG B 17 11 9 1.529 110.6 52.8 0.230 23 H2 H1 E 22 17 11 1.105 104.4 63.4 0.000 24 O2 OH 3 22 17 11 1.415 109.5 -174.5 0.000 25 H2O HO E 24 22 17 0.957 110.0 -149.4 0.276 26 EP+2 EP E 24 22 17 0.700 109.5 -29.4 -0.218 27 EP-2 EP E 24 22 17 0.700 109.5 90.6 -0.218 28 C6 CG M 9 6 4 1.517 106.6 -177.2 0.143 29 H61 H1 E 28 9 6 1.092 108.3 -178.0 0.000 30 H62 H1 E 28 9 6 1.093 108.8 -59.0 0.000 31 O6 OS M 28 9 6 1.413 112.7 65.2 0.000 32 EP+6 EP E 31 28 9 0.700 109.5 178.1 -0.130 33 EP-6 EP E 31 28 9 0.700 109.5 61.9 -0.130 LOOP C2 C1 DONE 3,6-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 36lb.dat VLB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.094 12 H4 H1 E 11 9 6 1.100 107.5 -173.8 0.000 13 O4 OH 3 11 9 6 1.430 111.7 67.6 0.000 14 H4O HO E 13 11 9 0.958 109.2 -21.8 0.292 15 EP+4 EP E 13 11 9 0.700 109.5 -141.8 -0.202 16 EP-4 EP E 13 11 9 0.700 109.5 98.2 -0.202 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.139 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OS B 17 11 9 1.421 108.7 173.5 0.000 20 EP+3 EP E 19 17 11 0.700 109.5 171.3 -0.133 21 EP-3 EP E 19 17 11 0.700 109.5 -68.7 -0.133 22 C2 CG B 17 11 9 1.529 110.6 52.8 0.230 23 H2 H1 E 22 17 11 1.105 104.4 63.4 0.000 24 O2 OH 3 22 17 11 1.415 109.5 -174.5 0.000 25 H2O HO E 24 22 17 0.957 110.0 -149.4 0.272 26 EP+2 EP E 24 22 17 0.700 109.5 -29.4 -0.219 27 EP-2 EP E 24 22 17 0.700 109.5 90.6 -0.219 28 C6 CG M 9 6 4 1.517 106.6 -177.2 0.173 29 H61 H1 E 28 9 6 1.092 108.3 -178.0 0.000 30 H62 H1 E 28 9 6 1.093 108.8 -59.0 0.000 31 O6 OS M 28 9 6 1.413 112.7 65.2 0.000 32 EP+6 EP E 31 28 9 0.700 109.5 178.1 -0.133 33 EP-6 EP E 31 28 9 0.700 109.5 61.9 -0.133 LOOP C2 C1 DONE 3,6-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 36mb.dat VMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.196 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OH 3 11 9 6 1.430 107.9 -174.0 0.000 14 H4O HO E 13 11 9 0.958 109.2 -124.9 0.279 15 EP+4 EP E 13 11 9 0.700 109.5 -4.9 -0.224 16 EP-4 EP E 13 11 9 0.700 109.5 115.1 -0.224 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.144 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OS B 17 11 9 1.421 108.7 173.5 0.000 20 EP+3 EP E 19 17 11 0.700 109.5 48.7 -0.132 21 EP-3 EP E 19 17 11 0.700 109.5 -71.3 -0.132 22 C2 CG B 17 11 9 1.529 110.6 52.8 0.138 23 H2 H1 E 22 17 11 1.105 106.2 -171.0 0.000 24 O2 OH 3 22 17 11 1.415 113.9 66.1 0.000 25 H2O HO E 24 22 17 0.957 110.0 46.3 0.287 26 EP+2 EP E 24 22 17 0.700 109.5 166.3 -0.201 27 EP-2 EP E 24 22 17 0.700 109.5 -73.7 -0.201 28 C6 CG M 9 6 4 1.517 106.6 -177.2 0.144 29 H61 H1 E 28 9 6 1.092 108.3 179.3 0.000 30 H62 H1 E 28 9 6 1.093 108.8 62.9 0.000 31 O6 OS M 28 9 6 1.413 112.7 -65.1 0.000 32 EP+6 EP E 31 28 9 0.700 109.5 24.0 -0.129 33 EP-6 EP E 31 28 9 0.700 109.5 144.0 -0.129 LOOP C2 C1 DONE 3-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 3gb.dat 3GB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.143 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.277 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.212 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.212 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.178 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 O4 OH 3 18 9 6 1.430 107.9 -174.0 0.000 21 H4O HO E 20 18 9 0.958 109.2 -139.6 0.281 22 EP+4 EP E 20 18 9 0.700 109.5 -19.6 -0.217 23 EP-4 EP E 20 18 9 0.700 109.5 100.4 -0.217 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.113 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 C2 CG B 24 18 9 1.529 110.6 52.8 0.230 27 H2 H1 E 26 24 18 1.105 104.4 63.4 0.000 28 O2 OH 3 26 24 18 1.415 109.5 -174.5 0.000 29 H2O HO E 28 26 24 0.957 110.0 -149.4 0.276 30 EP+2 EP E 28 26 24 0.700 109.5 -29.4 -0.218 31 EP-2 EP E 28 26 24 0.700 109.5 90.6 -0.218 32 O3 OS M 24 18 9 1.421 108.7 173.5 0.000 33 EP+3 EP E 32 24 18 0.700 109.5 171.3 -0.135 34 EP-3 EP E 32 24 18 0.700 109.5 -68.7 -0.135 LOOP C2 C1 DONE 3-[B-D-GALACTO] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 3lb.dat 3LB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.173 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.213 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.213 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.094 19 H4 H1 E 18 9 6 1.100 107.5 -173.8 0.000 20 O4 OH 3 18 9 6 1.430 111.7 67.6 0.000 21 H4O HO E 20 18 9 0.958 109.2 -21.8 0.292 22 EP+4 EP E 20 18 9 0.700 109.5 -141.8 -0.202 23 EP-4 EP E 20 18 9 0.700 109.5 98.2 -0.202 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.139 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 C2 CG B 24 18 9 1.529 110.6 52.8 0.230 27 H2 H1 E 26 24 18 1.105 104.4 63.4 0.000 28 O2 OH 3 26 24 18 1.415 109.5 -174.5 0.000 29 H2O HO E 28 26 24 0.957 110.0 -149.4 0.272 30 EP+2 EP E 28 26 24 0.700 109.5 -29.4 -0.219 31 EP-2 EP E 28 26 24 0.700 109.5 90.6 -0.219 32 O3 OS M 24 18 9 1.421 108.7 173.5 0.000 33 EP+3 EP E 32 24 18 0.700 109.5 171.3 -0.133 34 EP-3 EP E 32 24 18 0.700 109.5 -68.7 -0.133 LOOP C2 C1 DONE 3-[B-D-MANNO] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 3mb.dat 3MB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.144 12 H61 H1 E 11 9 6 1.092 108.3 179.3 0.000 13 H62 H1 E 11 9 6 1.093 108.8 62.9 0.000 14 O6 OH 3 11 9 6 1.413 112.7 -65.1 0.000 15 H6O HO E 14 11 9 0.955 108.1 -96.0 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 24.0 -0.209 17 EP-6 EP E 14 11 9 0.700 109.5 144.0 -0.209 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.196 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 O4 OH 3 18 9 6 1.430 107.9 -174.0 0.000 21 H4O HO E 20 18 9 0.958 109.2 -124.9 0.279 22 EP+4 EP E 20 18 9 0.700 109.5 -4.9 -0.224 23 EP-4 EP E 20 18 9 0.700 109.5 115.1 -0.224 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.144 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 C2 CG B 24 18 9 1.529 110.6 52.8 0.138 27 H2 H1 E 26 24 18 1.105 106.2 -171.0 0.000 28 O2 OH 3 26 24 18 1.415 113.9 66.1 0.000 29 H2O HO E 28 26 24 0.957 110.0 46.3 0.287 30 EP+2 EP E 28 26 24 0.700 109.5 166.3 -0.201 31 EP-2 EP E 28 26 24 0.700 109.5 -73.7 -0.201 32 O3 OS M 24 18 9 1.421 108.7 173.5 0.000 33 EP+3 EP E 32 24 18 0.700 109.5 48.7 -0.132 34 EP-3 EP E 32 24 18 0.700 109.5 -71.3 -0.132 LOOP C2 C1 DONE 4,6-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 46gb.dat UGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.178 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OS B 11 9 6 1.430 107.9 -174.0 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -19.6 -0.133 15 EP-4 EP E 13 11 9 0.700 109.5 100.4 -0.133 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.112 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OH 3 16 11 9 1.421 108.7 173.5 0.000 19 H30 HO E 18 16 11 0.976 108.5 51.3 0.282 20 EP+3 EP E 18 16 11 0.700 109.5 171.3 -0.219 21 EP-3 EP E 18 16 11 0.700 109.5 -68.7 -0.219 22 C2 CG B 16 14 9 1.529 110.6 52.8 0.230 23 H2 H1 E 22 16 11 1.105 104.4 63.4 0.000 24 O2 OH 3 22 16 11 1.415 109.5 -174.5 0.000 25 H2O HO E 24 22 16 0.957 110.0 -149.4 0.276 26 EP+2 EP E 24 22 16 0.700 109.5 -29.4 -0.218 27 EP-2 EP E 24 22 16 0.700 109.5 90.6 -0.218 28 C6 CG M 9 6 4 1.517 106.6 -177.2 0.143 29 H61 H1 E 28 9 6 1.092 108.3 -178.0 0.000 30 H62 H1 E 28 9 6 1.093 108.8 -59.0 0.000 31 O6 OS M 28 9 6 1.413 112.7 65.2 0.000 32 EP+6 EP E 31 28 9 0.700 109.5 178.1 -0.130 33 EP-6 EP E 31 28 9 0.700 109.5 61.9 -0.130 LOOP C2 C1 DONE 4,6-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 46lb.dat ULB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.095 12 H4 H1 E 11 9 6 1.100 107.5 -173.8 0.000 13 O4 OS B 11 9 6 1.430 111.7 67.6 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -141.8 -0.113 15 EP-4 EP E 13 11 9 0.700 109.5 98.2 -0.113 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.139 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OH 3 16 11 9 1.421 108.7 173.5 0.000 19 H30 HO E 18 16 11 0.976 108.5 51.3 0.281 20 EP+3 EP E 18 16 11 0.700 109.5 171.3 -0.217 21 EP-3 EP E 18 16 11 0.700 109.5 -68.7 -0.217 22 C2 CG B 16 11 9 1.529 110.6 52.8 0.230 23 H2 H1 E 22 16 11 1.105 104.4 63.4 0.000 24 O2 OH 3 22 16 11 1.415 109.5 -174.5 0.000 25 H2O HO E 24 22 16 0.957 110.0 -149.4 0.272 26 EP+2 EP E 24 22 16 0.700 109.5 -29.4 -0.219 27 EP-2 EP E 24 22 16 0.700 109.5 90.6 -0.219 28 C6 CG M 9 6 4 1.517 106.6 -177.2 0.173 29 H61 H1 E 28 9 6 1.092 108.3 -178.0 0.000 30 H62 H1 E 28 9 6 1.093 108.8 -59.0 0.000 31 O6 OS M 28 9 6 1.413 112.7 65.2 0.000 32 EP+6 EP E 31 28 9 0.700 109.5 178.1 -0.133 33 EP-6 EP E 31 28 9 0.700 109.5 61.9 -0.133 LOOP C2 C1 DONE 4,6-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 46mb.dat UMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.196 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OS B 11 9 6 1.430 107.9 -174.0 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -4.9 -0.141 15 EP-4 EP E 13 11 9 0.700 109.5 115.1 -0.141 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.143 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OH 3 16 11 9 1.421 108.7 173.5 0.000 19 H30 HO E 18 16 11 0.976 108.5 168.7 0.278 20 EP+3 EP E 18 16 11 0.700 109.5 48.7 -0.214 21 EP-3 EP E 18 16 11 0.700 109.5 -71.3 -0.214 22 C2 CG B 16 11 9 1.529 110.6 52.8 0.138 23 H2 H1 E 22 16 11 1.105 106.2 -171.0 0.000 24 O2 OH 3 22 16 11 1.415 113.9 66.1 0.000 25 H2O HO E 24 22 16 0.957 110.0 46.3 0.287 26 EP+2 EP E 24 22 16 0.700 109.5 166.3 -0.201 27 EP-2 EP E 24 22 16 0.700 109.5 -73.7 -0.201 28 C6 CG M 9 6 4 1.517 106.6 -177.2 0.144 29 H61 H1 E 28 9 6 1.092 108.3 179.3 0.000 30 H62 H1 E 28 9 6 1.093 108.8 62.9 0.000 31 O6 OS M 28 9 6 1.413 112.7 -65.1 0.000 32 EP+6 EP E 31 28 9 0.700 109.5 24.0 -0.129 33 EP-6 EP E 31 28 9 0.700 109.5 144.0 -0.129 LOOP C2 C1 DONE 4-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 4gb.dat 4GB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.143 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.277 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.212 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.212 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.178 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.112 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OH 3 20 18 9 1.421 108.7 173.5 0.000 23 H30 HO E 22 20 18 0.976 108.5 51.3 0.282 24 EP+3 EP E 22 20 18 0.700 109.5 171.3 -0.219 25 EP-3 EP E 22 20 18 0.700 109.5 -68.7 -0.219 26 C2 CG B 20 18 9 1.529 110.6 52.8 0.230 27 H2 H1 E 26 20 18 1.105 104.4 63.4 0.000 28 O2 OH 3 26 20 18 1.415 109.5 -174.5 0.000 29 H2O HO E 28 26 20 0.957 110.0 -149.4 0.276 30 EP+2 EP E 28 26 20 0.700 109.5 -29.4 -0.218 31 EP-2 EP E 28 26 20 0.700 109.5 90.6 -0.218 32 O4 OS M 18 9 6 1.430 107.9 -174.0 0.000 33 EP+4 EP E 32 18 9 0.700 109.5 -19.6 -0.133 34 EP-4 EP E 32 18 9 0.700 109.5 100.4 -0.133 LOOP C2 C1 DONE 4-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 4lb.dat 4LB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.173 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.213 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.213 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.095 19 H4 H1 E 18 9 6 1.100 107.5 -173.8 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.139 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OH 3 20 18 9 1.421 108.7 173.5 0.000 23 H30 HO E 22 20 18 0.976 108.5 51.3 0.281 24 EP+3 EP E 22 20 18 0.700 109.5 171.3 -0.217 25 EP-3 EP E 22 20 18 0.700 109.5 -68.7 -0.217 26 C2 CG B 20 18 9 1.529 110.6 52.8 0.230 27 H2 H1 E 26 20 18 1.105 104.4 63.4 0.000 28 O2 OH 3 26 20 18 1.415 109.5 -174.5 0.000 29 H2O HO E 28 26 20 0.957 110.0 -149.4 0.272 30 EP+2 EP E 28 26 20 0.700 109.5 -29.4 -0.219 31 EP-2 EP E 28 26 20 0.700 109.5 90.6 -0.219 32 O4 OS M 18 9 6 1.430 111.7 67.6 0.000 33 EP+4 EP E 32 18 9 0.700 109.5 -141.8 -0.113 34 EP-4 EP E 32 18 9 0.700 109.5 98.2 -0.113 LOOP C2 C1 DONE 4-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 4mb.dat 4MB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.144 12 H61 H1 E 11 9 6 1.092 108.3 179.3 0.000 13 H62 H1 E 11 9 6 1.093 108.8 62.9 0.000 14 O6 OH 3 11 9 6 1.413 112.7 -65.1 0.000 15 H6O HO E 14 11 9 0.955 108.1 -96.0 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 24.0 -0.209 17 EP-6 EP E 14 11 9 0.700 109.5 144.0 -0.209 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.196 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.143 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OH 3 20 18 9 1.421 108.7 173.5 0.000 23 H30 HO E 22 20 18 0.976 108.5 168.7 0.278 24 EP+3 EP E 22 20 18 0.700 109.5 48.7 -0.214 25 EP-3 EP E 22 20 18 0.700 109.5 -71.3 -0.214 26 C2 CG B 20 18 9 1.529 110.6 52.8 0.138 27 H2 H1 E 26 20 18 1.105 106.2 -171.0 0.000 28 O2 OH 3 26 20 18 1.415 113.9 66.1 0.000 29 H2O HO E 28 26 20 0.957 110.0 46.3 0.287 30 EP+2 EP E 28 26 20 0.700 109.5 166.3 -0.201 31 EP-2 EP E 28 26 20 0.700 109.5 -73.7 -0.201 32 O4 OS M 18 9 6 1.430 107.9 -174.0 0.000 33 EP+4 EP E 32 18 9 0.700 109.5 -4.9 -0.141 34 EP-4 EP E 32 18 9 0.700 109.5 115.1 -0.141 LOOP C2 C1 DONE 6-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 6gb.dat 6GB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.178 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OH 3 11 9 6 1.430 107.9 -174.0 0.000 14 H4O HO E 13 11 9 0.958 109.2 -139.6 0.281 15 EP+4 EP E 13 11 9 0.700 109.5 -19.6 -0.217 16 EP-4 EP E 13 11 9 0.700 109.5 100.4 -0.217 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.112 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OH 3 17 11 9 1.421 108.7 173.5 0.000 20 H30 HO E 19 17 11 0.976 108.5 51.3 0.282 21 EP+3 EP E 19 17 11 0.700 109.5 171.3 -0.219 22 EP-3 EP E 19 17 11 0.700 109.5 -68.7 -0.219 23 C2 CG B 17 11 9 1.529 110.6 52.8 0.230 24 H2 H1 E 23 17 11 1.105 104.4 63.4 0.000 25 O2 OH 3 23 17 11 1.415 109.5 -174.5 0.000 26 H2O HO E 25 23 17 0.957 110.0 -149.4 0.276 27 EP+2 EP E 25 23 17 0.700 109.5 -29.4 -0.218 28 EP-2 EP E 25 23 17 0.700 109.5 90.6 -0.218 29 C6 CG M 9 6 4 1.517 106.6 -177.2 0.143 30 H61 H1 E 29 9 6 1.092 108.3 -178.0 0.000 31 H62 H1 E 29 9 6 1.093 108.8 -59.0 0.000 32 O6 OS M 29 9 6 1.413 112.7 65.2 0.000 33 EP+6 EP E 32 29 9 0.700 109.5 178.1 -0.130 34 EP-6 EP E 32 29 9 0.700 109.5 61.9 -0.130 LOOP C2 C1 DONE 6-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 6lb.dat 6LB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.094 12 H4 H1 E 11 9 6 1.100 107.5 -173.8 0.000 13 O4 OH 3 11 9 6 1.430 111.7 67.6 0.000 14 H4O HO E 13 11 9 0.958 109.2 -21.8 0.292 15 EP+4 EP E 13 11 9 0.700 109.5 -141.8 -0.202 16 EP-4 EP E 13 11 9 0.700 109.5 98.2 -0.202 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.139 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OH 3 17 11 9 1.421 108.7 173.5 0.000 20 H30 HO E 19 17 11 0.976 108.5 51.3 0.281 21 EP+3 EP E 19 17 11 0.700 109.5 171.3 -0.217 22 EP-3 EP E 19 17 11 0.700 109.5 -68.7 -0.217 23 C2 CG B 17 11 9 1.529 110.6 52.8 0.230 24 H2 H1 E 23 17 11 1.105 104.4 63.4 0.000 25 O2 OH 3 23 17 11 1.415 109.5 -174.5 0.000 26 H2O HO E 25 23 17 0.957 110.0 -149.4 0.272 27 EP+2 EP E 25 23 17 0.700 109.5 -29.4 -0.219 28 EP-2 EP E 25 23 17 0.700 109.5 90.6 -0.219 29 C6 CG M 9 6 4 1.517 106.6 -177.2 0.173 30 H61 H1 E 29 9 6 1.092 108.3 -178.0 0.000 31 H62 H1 E 29 9 6 1.093 108.8 -59.0 0.000 32 O6 OS M 29 9 6 1.413 112.7 65.2 0.000 33 EP+6 EP E 32 29 9 0.700 109.5 178.1 -0.133 34 EP-6 EP E 32 29 9 0.700 109.5 61.9 -0.133 LOOP C2 C1 DONE 6-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 6mb.dat 6MB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.196 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OH 3 11 9 6 1.430 107.9 -174.0 0.000 14 H4O HO E 13 11 9 0.958 109.2 -124.9 0.279 15 EP+4 EP E 13 11 9 0.700 109.5 -4.9 -0.224 16 EP-4 EP E 13 11 9 0.700 109.5 115.1 -0.224 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.143 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OH 3 17 11 9 1.421 108.7 173.5 0.000 20 H30 HO E 19 17 11 0.976 108.5 168.7 0.278 21 EP+3 EP E 19 17 11 0.700 109.5 48.7 -0.214 22 EP-3 EP E 19 17 11 0.700 109.5 -71.3 -0.214 23 C2 CG B 17 11 9 1.529 110.6 52.8 0.138 24 H2 H1 E 23 17 11 1.105 106.2 -171.0 0.000 25 O2 OH 3 23 17 11 1.415 113.9 66.1 0.000 26 H2O HO E 25 23 17 0.957 110.0 46.3 0.287 27 EP+2 EP E 25 23 17 0.700 109.5 166.3 -0.201 28 EP-2 EP E 25 23 17 0.700 109.5 -73.7 -0.201 29 C6 CG M 9 6 4 1.517 106.6 -177.2 0.144 30 H61 H1 E 29 9 6 1.092 108.3 179.3 0.000 31 H62 H1 E 29 9 6 1.093 108.8 62.9 0.000 32 O6 OS M 29 9 6 1.413 112.7 -65.1 0.000 33 EP+6 EP E 32 29 9 0.700 109.5 24.0 -0.129 34 EP-6 EP E 32 29 9 0.700 109.5 144.0 -0.129 LOOP C2 C1 DONE B-D-GLUCOPYRANO terminal RESP010 ESP hf/6-31G* ENS AVG EPS gb.dat 1GB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.143 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.277 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.212 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.212 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.178 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 O4 OH 3 18 9 6 1.430 107.9 -174.0 0.000 21 H4O HO E 20 18 9 0.958 109.2 -139.6 0.281 22 EP+4 EP E 20 18 9 0.700 109.5 -19.6 -0.217 23 EP-4 EP E 20 18 9 0.700 109.5 100.4 -0.217 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.112 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 O3 OH 3 24 18 9 1.421 108.7 173.5 0.000 27 H30 HO E 26 24 18 0.976 108.5 51.3 0.282 28 EP+3 EP E 26 24 18 0.700 109.5 171.3 -0.219 29 EP-3 EP E 26 24 18 0.700 109.5 -68.7 -0.219 30 C2 CG M 24 18 9 1.529 110.6 52.8 0.230 31 H2 H1 E 30 24 18 1.105 104.4 63.4 0.000 32 O2 OH M 30 24 18 1.415 109.5 -174.5 0.000 33 H2O HO E 32 30 24 0.957 110.0 -149.4 0.276 34 EP+2 EP E 32 30 24 0.700 109.5 -29.4 -0.218 35 EP-2 EP E 32 30 24 0.700 109.5 90.6 -0.218 LOOP C2 C1 DONE B-D-GALACTO terminal RESP010 ESP hf/6-31G* ENS AVG EPs lb.dat 1LB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.173 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.213 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.213 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.094 19 H4 H1 E 18 9 6 1.100 107.5 -173.8 0.000 20 O4 OH 3 18 9 6 1.430 111.7 67.6 0.000 21 H4O HO E 20 18 9 0.958 109.2 -21.8 0.292 22 EP+4 EP E 20 18 9 0.700 109.5 -141.8 -0.202 23 EP-4 EP E 20 18 9 0.700 109.5 98.2 -0.202 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.139 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 O3 OH 3 24 18 9 1.421 108.7 173.5 0.000 27 H30 HO E 26 24 18 0.976 108.5 51.3 0.281 28 EP+3 EP E 26 24 18 0.700 109.5 171.3 -0.217 29 EP-3 EP E 26 24 18 0.700 109.5 -68.7 -0.217 30 C2 CG M 24 18 9 1.529 110.6 52.8 0.230 31 H2 H1 E 30 24 18 1.105 104.4 63.4 0.000 32 O2 OH M 30 24 18 1.415 109.5 -174.5 0.000 33 H2O HO E 32 30 24 0.957 110.0 -149.4 0.272 34 EP+2 EP E 32 30 24 0.700 109.5 -29.4 -0.219 35 EP-2 EP E 32 30 24 0.700 109.5 90.6 -0.219 LOOP C2 C1 DONE B-D-MANNO terminal RESP010 ESP hf/6-31G* ENS AVG EPs mb.dat 1MB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.144 12 H61 H1 E 11 9 6 1.092 108.3 179.3 0.000 13 H62 H1 E 11 9 6 1.093 108.8 62.9 0.000 14 O6 OH 3 11 9 6 1.413 112.7 -65.1 0.000 15 H6O HO E 14 11 9 0.955 108.1 -96.0 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 24.0 -0.209 17 EP-6 EP E 14 11 9 0.700 109.5 144.0 -0.209 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.196 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 O4 OH 3 18 9 6 1.430 107.9 -174.0 0.000 21 H4O HO E 20 18 9 0.958 109.2 -124.9 0.279 22 EP+4 EP E 20 18 9 0.700 109.5 -4.9 -0.224 23 EP-4 EP E 20 18 9 0.700 109.5 115.1 -0.224 24 C3 CG M 18 9 6 1.519 110.1 -54.4 0.143 25 H3 H1 E 24 18 9 1.101 108.4 -66.7 0.000 26 O3 OH 3 24 18 9 1.421 108.7 173.5 0.000 27 H30 HO E 26 24 18 0.976 108.5 168.7 0.278 28 EP+3 EP E 26 24 18 0.700 109.5 48.7 -0.214 29 EP-3 EP E 26 24 18 0.700 109.5 -71.3 -0.214 30 C2 CG M 24 18 9 1.529 110.6 52.8 0.138 31 H2 H1 E 30 24 18 1.105 106.2 -171.0 0.000 32 O2 OH M 30 24 18 1.415 113.9 66.1 0.000 33 H2O HO E 32 30 24 0.957 110.0 46.3 0.287 34 EP+2 EP E 32 30 24 0.700 109.5 166.3 -0.201 35 EP-2 EP E 32 30 24 0.700 109.5 -73.7 -0.201 LOOP C2 C1 DONE 2,3,4-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 234gb.dat TGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.143 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.277 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.212 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.212 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.178 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.113 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OS B 20 18 9 1.421 108.7 173.5 0.000 23 EP+3 EP E 22 20 18 0.700 109.5 171.3 -0.135 24 EP-3 EP E 22 20 18 0.700 109.5 -68.7 -0.135 25 C2 CG B 20 18 9 1.529 110.6 52.8 0.231 26 H2 H1 E 25 20 18 1.105 104.4 63.4 0.000 27 O2 OS B 25 20 18 1.415 109.5 -174.5 0.000 28 EP+2 EP E 27 25 20 0.700 109.5 -29.4 -0.137 29 EP-2 EP E 27 25 20 0.700 109.5 90.6 -0.137 30 O4 OS M 18 9 6 1.430 107.9 -174.0 0.000 31 EP+4 EP E 30 18 9 0.700 109.5 -19.6 -0.133 32 EP-4 EP E 30 18 9 0.700 109.5 100.4 -0.133 LOOP C2 C1 DONE 2,3,6-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 236gb.dat SGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.178 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OH 3 11 9 6 1.430 107.9 -174.0 0.000 14 H4O HO E 16 11 9 0.958 109.2 -139.6 0.281 15 EP+4 EP E 16 11 9 0.700 109.5 -19.6 -0.217 16 EP-4 EP E 16 11 9 0.700 109.5 100.4 -0.217 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.113 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OS B 17 11 9 1.421 108.7 173.5 0.000 20 EP+3 EP E 19 17 11 0.700 109.5 171.3 -0.135 21 EP-3 EP E 19 17 11 0.700 109.5 -68.7 -0.135 22 C2 CG B 17 11 9 1.529 110.6 52.8 0.231 23 H2 H1 E 22 17 11 1.105 104.4 63.4 0.000 24 O2 OS B 22 17 11 1.415 109.5 -174.5 0.000 25 EP+2 EP E 24 22 17 0.700 109.5 -29.4 -0.137 26 EP-2 EP E 24 22 17 0.700 109.5 90.6 -0.137 27 C6 CG M 9 6 4 1.517 106.6 -177.2 0.143 28 H61 H1 E 27 9 6 1.092 108.3 -178.0 0.000 29 H62 H1 E 27 9 6 1.093 108.8 -59.0 0.000 30 O6 OS M 27 9 6 1.413 112.7 65.2 0.000 31 EP+6 EP E 30 27 9 0.700 109.5 178.1 -0.130 32 EP-6 EP E 30 27 9 0.700 109.5 61.9 -0.130 LOOP C2 C1 DONE 2,4,6-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 246gb.dat RGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.178 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OS B 11 9 6 1.430 107.9 -174.0 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -19.6 -0.133 15 EP-4 EP E 13 11 9 0.700 109.5 100.4 -0.133 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.112 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OH 3 16 11 9 1.421 108.7 173.5 0.000 19 H30 HO E 18 16 11 0.976 108.5 51.3 0.282 20 EP+3 EP E 18 16 11 0.700 109.5 171.3 -0.219 21 EP-3 EP E 18 16 11 0.700 109.5 -68.7 -0.219 22 C2 CG B 16 14 9 1.529 110.6 52.8 0.231 23 H2 H1 E 22 16 11 1.105 104.4 63.4 0.000 24 O2 OS B 22 16 11 1.415 109.5 -174.5 0.000 25 EP+2 EP E 24 22 16 0.700 109.5 -29.4 -0.137 26 EP-2 EP E 24 22 16 0.700 109.5 90.6 -0.137 27 C6 CG M 9 6 4 1.517 106.6 -177.2 0.143 28 H61 H1 E 27 9 6 1.092 108.3 -178.0 0.000 29 H62 H1 E 27 9 6 1.093 108.8 -59.0 0.000 30 O6 OS M 27 9 6 1.413 112.7 65.2 0.000 31 EP+6 EP E 30 27 9 0.700 109.5 178.1 -0.130 32 EP-6 EP E 30 27 9 0.700 109.5 61.9 -0.130 LOOP C2 C1 DONE 3,4,6-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 346gb.dat QGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.178 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OS B 11 9 6 1.430 107.9 -174.0 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -19.6 -0.133 15 EP-4 EP E 13 11 9 0.700 109.5 100.4 -0.133 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.113 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OS B 16 11 9 1.421 108.7 173.5 0.000 19 EP+3 EP E 18 16 11 0.700 109.5 171.3 -0.135 20 EP-3 EP E 18 16 11 0.700 109.5 -68.7 -0.135 21 C2 CG B 16 14 9 1.529 110.6 52.8 0.230 22 H2 H1 E 21 16 11 1.105 104.4 63.4 0.000 23 O2 OH 3 21 16 11 1.415 109.5 -174.5 0.000 24 H2O HO E 23 21 16 0.957 110.0 -149.4 0.276 25 EP+2 EP E 23 21 16 0.700 109.5 -29.4 -0.218 26 EP-2 EP E 23 21 16 0.700 109.5 90.6 -0.218 27 C6 CG M 9 6 4 1.517 106.6 -177.2 0.143 28 H61 H1 E 27 9 6 1.092 108.3 -178.0 0.000 29 H62 H1 E 27 9 6 1.093 108.8 -59.0 0.000 30 O6 OS M 27 9 6 1.413 112.7 65.2 0.000 31 EP+6 EP E 30 27 9 0.700 109.5 178.1 -0.130 32 EP-6 EP E 30 27 9 0.700 109.5 61.9 -0.130 LOOP C2 C1 DONE 2,3,4,6-[B-D-GLUCOPYRANO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPS 2346gb.dat PGB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 60.0 0.182 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.151 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.151 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.186 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.178 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OS B 11 9 6 1.430 107.9 -174.0 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -19.6 -0.133 15 EP-4 EP E 13 11 9 0.700 109.5 100.4 -0.133 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.113 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OS B 16 11 9 1.421 108.7 173.5 0.000 19 EP+3 EP E 18 16 11 0.700 109.5 171.3 -0.135 20 EP-3 EP E 18 16 11 0.700 109.5 -68.7 -0.135 21 C2 CG B 16 14 9 1.529 110.6 52.8 0.231 22 H2 H1 E 21 16 11 1.105 104.4 63.4 0.000 23 O2 OS B 21 16 11 1.415 109.5 -174.5 0.000 24 EP+2 EP E 23 21 16 0.700 109.5 -29.4 -0.137 25 EP-2 EP E 23 21 16 0.700 109.5 90.6 -0.137 26 C6 CG M 9 6 4 1.517 106.6 -177.2 0.143 27 H61 H1 E 26 9 6 1.092 108.3 -178.0 0.000 28 H62 H1 E 26 9 6 1.093 108.8 -59.0 0.000 29 O6 OS M 26 9 6 1.413 112.7 65.2 0.000 30 EP+6 EP E 29 26 9 0.700 109.5 178.1 -0.130 31 EP-6 EP E 29 26 9 0.700 109.5 61.9 -0.130 LOOP C2 C1 DONE 2,3,6-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 236lb.dat SLB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.094 12 H4 H1 E 11 9 6 1.100 107.5 -173.8 0.000 13 O4 OH 3 11 9 6 1.430 111.7 67.6 0.000 14 H4O HO E 13 11 9 0.958 109.2 -21.8 0.292 15 EP+4 EP E 13 11 9 0.700 109.5 -141.8 -0.202 16 EP-4 EP E 13 11 9 0.700 109.5 98.2 -0.202 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.139 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OS B 17 11 9 1.421 108.7 173.5 0.000 20 EP+3 EP E 19 17 11 0.700 109.5 171.3 -0.133 21 EP-3 EP E 19 17 11 0.700 109.5 -68.7 -0.133 22 C2 CG B 17 11 9 1.529 110.6 52.8 0.231 23 H2 H1 E 22 17 11 1.105 104.4 63.4 0.000 24 O2 OS B 22 17 11 1.415 109.5 -174.5 0.000 25 EP+2 EP E 24 22 17 0.700 109.5 -29.4 -0.140 26 EP-2 EP E 24 22 17 0.700 109.5 90.6 -0.140 27 C6 CG M 9 6 4 1.517 106.6 -177.2 0.173 28 H61 H1 E 27 9 6 1.092 108.3 -178.0 0.000 29 H62 H1 E 27 9 6 1.093 108.8 -59.0 0.000 30 O6 OS M 27 9 6 1.413 112.7 65.2 0.000 31 EP+6 EP E 30 27 9 0.700 109.5 178.1 -0.133 32 EP-6 EP E 30 27 9 0.700 109.5 61.9 -0.133 LOOP C2 C1 DONE 2,4,6-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 246lb.dat RLB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.095 12 H4 H1 E 11 9 6 1.100 107.5 -173.8 0.000 13 O4 OS B 11 9 6 1.430 111.7 67.6 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -141.8 -0.113 15 EP-4 EP E 13 11 9 0.700 109.5 98.2 -0.113 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.139 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OH 3 16 11 9 1.421 108.7 173.5 0.000 19 H30 HO E 18 16 11 0.976 108.5 51.3 0.281 20 EP+3 EP E 18 16 11 0.700 109.5 171.3 -0.217 21 EP-3 EP E 18 16 11 0.700 109.5 -68.7 -0.217 22 C2 CG B 16 11 9 1.529 110.6 52.8 0.231 23 H2 H1 E 22 16 11 1.105 104.4 63.4 0.000 24 O2 OS B 22 16 11 1.415 109.5 -174.5 0.000 25 EP+2 EP E 24 22 16 0.700 109.5 -29.4 -0.140 26 EP-2 EP E 24 22 16 0.700 109.5 90.6 -0.140 27 C6 CG M 9 6 4 1.517 106.6 -177.2 0.173 28 H61 H1 E 27 9 6 1.092 108.3 -178.0 0.000 29 H62 H1 E 27 9 6 1.093 108.8 -59.0 0.000 30 O6 OS M 27 9 6 1.413 112.7 65.2 0.000 31 EP+6 EP E 30 27 9 0.700 109.5 178.1 -0.133 32 EP-6 EP E 30 27 9 0.700 109.5 61.9 -0.133 LOOP C2 C1 DONE 2,3,4,6-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 2346lb.dat PLB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.095 12 H4 H1 E 11 9 6 1.100 107.5 -173.8 0.000 13 O4 OS B 11 9 6 1.430 111.7 67.6 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -141.8 -0.113 15 EP-4 EP E 13 11 9 0.700 109.5 98.2 -0.113 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.139 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OS B 16 11 9 1.421 108.7 173.5 0.000 19 EP+3 EP E 18 16 11 0.700 109.5 171.3 -0.133 20 EP-3 EP E 18 16 11 0.700 109.5 -68.7 -0.133 21 C2 CG B 16 11 9 1.529 110.6 52.8 0.231 22 H2 H1 E 21 16 11 1.105 104.4 63.4 0.000 23 O2 OS B 21 16 11 1.415 109.5 -174.5 0.000 24 EP+2 EP E 23 21 16 0.700 109.5 -29.4 -0.140 25 EP-2 EP E 23 21 16 0.700 109.5 90.6 -0.140 26 C6 CG M 9 6 4 1.517 106.6 -177.2 0.173 27 H61 H1 E 26 9 6 1.092 108.3 -178.0 0.000 28 H62 H1 E 26 9 6 1.093 108.8 -59.0 0.000 29 O6 OS M 26 9 6 1.413 112.7 65.2 0.000 30 EP+6 EP E 29 26 9 0.700 109.5 178.1 -0.133 31 EP-6 EP E 29 26 9 0.700 109.5 61.9 -0.133 LOOP C2 C1 DONE 2,3,4-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 234lb.dat TLB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.173 12 H61 H1 E 11 9 6 1.092 108.3 -178.0 0.000 13 H62 H1 E 11 9 6 1.093 108.8 -59.0 0.000 14 O6 OH 3 11 9 6 1.413 112.7 65.2 0.000 15 H6O HO E 14 11 9 0.955 108.1 -58.1 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 178.1 -0.213 17 EP-6 EP E 14 11 9 0.700 109.5 61.9 -0.213 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.095 19 H4 H1 E 18 9 6 1.100 107.5 -173.8 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.139 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OS B 20 18 9 1.421 108.7 173.5 0.000 23 EP+3 EP E 22 20 18 0.700 109.5 171.3 -0.133 24 EP-3 EP E 22 20 18 0.700 109.5 -68.7 -0.133 25 C2 CG B 20 18 9 1.529 110.6 52.8 0.231 26 H2 H1 E 25 20 18 1.105 104.4 63.4 0.000 27 O2 OS B 25 20 18 1.415 109.5 -174.5 0.000 28 EP+2 EP E 27 25 20 0.700 109.5 -29.4 -0.140 29 EP-2 EP E 27 25 20 0.700 109.5 90.6 -0.140 30 O4 OS M 18 9 6 1.430 111.7 67.6 0.000 31 EP+4 EP E 30 18 9 0.700 109.5 -141.8 -0.113 32 EP-4 EP E 30 18 9 0.700 109.5 98.2 -0.113 LOOP C2 C1 DONE 3,4,6-[B-D-GALACTO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 346lb.dat QLB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.196 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.132 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.132 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.129 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.095 12 H4 H1 E 11 9 6 1.100 107.5 -173.8 0.000 13 O4 OS B 11 9 6 1.430 111.7 67.6 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -141.8 -0.113 15 EP-4 EP E 13 11 9 0.700 109.5 98.2 -0.113 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.139 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OS B 16 11 9 1.421 108.7 173.5 0.000 19 EP+3 EP E 18 16 11 0.700 109.5 171.3 -0.133 20 EP-3 EP E 18 16 11 0.700 109.5 -68.7 -0.133 21 C2 CG B 16 11 9 1.529 110.6 52.8 0.230 22 H2 H1 E 21 16 11 1.105 104.4 63.4 0.000 23 O2 OH 3 21 16 11 1.415 109.5 -174.5 0.000 24 H2O HO E 23 21 16 0.957 110.0 -149.4 0.272 25 EP+2 EP E 23 21 16 0.700 109.5 -29.4 -0.219 26 EP-2 EP E 23 21 16 0.700 109.5 90.6 -0.219 27 C6 CG M 9 6 4 1.517 106.6 -177.2 0.173 28 H61 H1 E 27 9 6 1.092 108.3 -178.0 0.000 29 H62 H1 E 27 9 6 1.093 108.8 -59.0 0.000 30 O6 OS M 27 9 6 1.413 112.7 65.2 0.000 31 EP+6 EP E 30 27 9 0.700 109.5 178.1 -0.133 32 EP-6 EP E 30 27 9 0.700 109.5 61.9 -0.133 LOOP C2 C1 DONE 2,3,6-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 236mb.dat SMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.196 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OH 3 11 9 6 1.430 107.9 -174.0 0.000 14 H4O HO E 13 11 9 0.958 109.2 -124.9 0.279 15 EP+4 EP E 13 11 9 0.700 109.5 -4.9 -0.224 16 EP-4 EP E 13 11 9 0.700 109.5 115.1 -0.224 17 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.144 18 H3 H1 E 17 11 9 1.101 108.4 -66.7 0.000 19 O3 OS B 17 11 9 1.421 108.7 173.5 0.000 20 EP+3 EP E 19 17 11 0.700 109.5 48.7 -0.132 21 EP-3 EP E 19 17 11 0.700 109.5 -71.3 -0.132 22 C2 CG B 17 11 9 1.529 110.6 52.8 0.138 23 H2 H1 E 22 17 11 1.105 106.2 -171.0 0.000 24 O2 OS B 22 17 11 1.415 113.9 66.1 0.000 25 EP+2 EP E 24 22 17 0.700 109.5 166.3 -0.114 26 EP-2 EP E 24 22 17 0.700 109.5 -73.7 -0.114 27 C6 CG M 9 6 4 1.517 106.6 -177.2 0.144 28 H61 H1 E 27 9 6 1.092 108.3 179.3 0.000 29 H62 H1 E 27 9 6 1.093 108.8 62.9 0.000 30 O6 OS M 27 9 6 1.413 112.7 -65.1 0.000 31 EP+6 EP E 30 27 9 0.700 109.5 24.0 -0.129 32 EP-6 EP E 30 27 9 0.700 109.5 144.0 -0.129 LOOP C2 C1 DONE 2,3,4-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 234mb.dat TMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C6 CG 3 9 6 4 1.517 106.6 -177.2 0.144 12 H61 H1 E 11 9 6 1.092 108.3 179.3 0.000 13 H62 H1 E 11 9 6 1.093 108.8 62.9 0.000 14 O6 OH 3 11 9 6 1.413 112.7 -65.1 0.000 15 H6O HO E 14 11 9 0.955 108.1 -96.0 0.273 16 EP+6 EP E 14 11 9 0.700 109.5 24.0 -0.209 17 EP-6 EP E 14 11 9 0.700 109.5 144.0 -0.209 18 C4 CG M 9 6 4 1.528 110.8 59.1 0.196 19 H4 H1 E 18 9 6 1.100 109.8 66.4 0.000 20 C3 CG 3 18 9 6 1.519 110.1 -54.4 0.144 21 H3 H1 E 20 18 9 1.101 108.4 -66.7 0.000 22 O3 OS B 20 18 9 1.421 108.7 173.5 0.000 23 EP+3 EP E 22 20 18 0.700 109.5 48.7 -0.132 24 EP-3 EP E 22 20 18 0.700 109.5 -71.3 -0.132 25 C2 CG B 20 18 9 1.529 110.6 52.8 0.138 26 H2 H1 E 25 20 18 1.105 106.2 -171.0 0.000 27 O2 OS B 25 20 18 1.415 113.9 66.1 0.000 28 EP+2 EP E 27 25 20 0.700 109.5 166.3 -0.114 29 EP-2 EP E 27 25 20 0.700 109.5 -73.7 -0.114 30 O4 OS M 18 9 6 1.430 107.9 -174.0 0.000 31 EP+4 EP E 30 18 9 0.700 109.5 -4.9 -0.141 32 EP-4 EP E 30 18 9 0.700 109.5 115.1 -0.141 LOOP C2 C1 DONE 2,3,4,6-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 2346mb.dat PMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.196 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OS B 11 9 6 1.430 107.9 -174.0 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -4.9 -0.141 15 EP-4 EP E 13 11 9 0.700 109.5 115.1 -0.141 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.144 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OS B 16 11 9 1.421 108.7 173.5 0.000 19 EP+3 EP E 18 16 11 0.700 109.5 48.7 -0.132 20 EP-3 EP E 18 16 11 0.700 109.5 -71.3 -0.132 21 C2 CG B 16 11 9 1.529 110.6 52.8 0.138 22 H2 H1 E 22 16 11 1.105 106.2 -171.0 0.000 23 O2 OS B 22 16 11 1.415 113.9 66.1 0.000 24 EP+2 EP E 24 22 16 0.700 109.5 166.3 -0.114 25 EP-2 EP E 24 22 16 0.700 109.5 -73.7 -0.114 26 C6 CG M 9 6 4 1.517 106.6 -177.2 0.144 27 H61 H1 E 26 9 6 1.092 108.3 179.3 0.000 28 H62 H1 E 26 9 6 1.093 108.8 62.9 0.000 29 O6 OS M 26 9 6 1.413 112.7 -65.1 0.000 30 EP+6 EP E 29 26 9 0.700 109.5 24.0 -0.129 31 EP-6 EP E 29 26 9 0.700 109.5 144.0 -0.129 LOOP C2 C1 DONE 3,4,6-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 346mb.dat QMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.196 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OS B 11 9 6 1.430 107.9 -174.0 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -4.9 -0.141 15 EP-4 EP E 13 11 9 0.700 109.5 115.1 -0.141 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.144 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OS B 16 11 9 1.421 108.7 173.5 0.000 19 EP+3 EP E 18 16 11 0.700 109.5 48.7 -0.132 20 EP-3 EP E 18 16 11 0.700 109.5 -71.3 -0.132 21 C2 CG B 16 11 9 1.529 110.6 52.8 0.138 22 H2 H1 E 22 16 11 1.105 106.2 -171.0 0.000 23 O2 OH 3 22 16 11 1.415 113.9 66.1 0.000 24 H2O HO E 24 22 16 0.957 110.0 46.3 0.287 25 EP+2 EP E 24 22 16 0.700 109.5 166.3 -0.201 26 EP-2 EP E 24 22 16 0.700 109.5 -73.7 -0.201 27 C6 CG M 9 6 4 1.517 106.6 -177.2 0.144 28 H61 H1 E 27 9 6 1.092 108.3 179.3 0.000 29 H62 H1 E 27 9 6 1.093 108.8 62.9 0.000 30 O6 OS M 27 9 6 1.413 112.7 -65.1 0.000 31 EP+6 EP E 30 27 9 0.700 109.5 24.0 -0.129 32 EP-6 EP E 30 27 9 0.700 109.5 144.0 -0.129 LOOP C2 C1 DONE 2,4,6-[B-D-MANNO-] non-terminal RESP010 ESP hf/6-31G* ENS AVG EPs 246mb.dat RMB INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.163 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.000 6 O5 OS 3 4 3 2 1.412 112.9 -68.7 0.000 7 EP+5 EP E 6 4 3 0.700 109.5 -59.7 -0.136 8 EP-5 EP E 6 4 3 0.700 109.5 60.3 -0.136 9 C5 CG M 6 4 3 1.435 114.3 -179.7 0.180 10 H5 H1 E 9 6 4 1.105 109.1 -60.7 0.000 11 C4 CG 3 9 6 4 1.528 110.8 59.1 0.196 12 H4 H1 E 11 9 6 1.100 109.8 66.4 0.000 13 O4 OS B 11 9 6 1.430 107.9 -174.0 0.000 14 EP+4 EP E 13 11 9 0.700 109.5 -4.9 -0.141 15 EP-4 EP E 13 11 9 0.700 109.5 115.1 -0.141 16 C3 CG 3 11 9 6 1.519 110.1 -54.4 0.143 17 H3 H1 E 16 11 9 1.101 108.4 -66.7 0.000 18 O3 OH 3 16 11 9 1.421 108.7 173.5 0.000 19 H30 HO E 18 16 11 0.976 108.5 168.7 0.278 20 EP+3 EP E 18 16 11 0.700 109.5 48.7 -0.214 21 EP-3 EP E 18 16 11 0.700 109.5 -71.3 -0.214 22 C2 CG B 16 11 9 1.529 110.6 52.8 0.138 23 H2 H1 E 22 16 11 1.105 106.2 -171.0 0.000 24 O2 OS B 22 16 11 1.415 113.9 66.1 0.000 25 EP+2 EP E 24 22 16 0.700 109.5 166.3 -0.114 26 EP-2 EP E 24 22 16 0.700 109.5 -73.7 -0.114 27 C6 CG M 9 6 4 1.517 106.6 -177.2 0.144 28 H61 H1 E 27 9 6 1.092 108.3 179.3 0.000 29 H62 H1 E 27 9 6 1.093 108.8 62.9 0.000 30 O6 OS M 27 9 6 1.413 112.7 -65.1 0.000 31 EP+6 EP E 30 27 9 0.700 109.5 24.0 -0.129 32 EP-6 EP E 30 27 9 0.700 109.5 144.0 -0.129 LOOP C2 C1 DONE o-methyl for glycon RESP 0.010 (avg. from ens avg a/b-glcgalman w/ EPs) ome.dat OME INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.000 90.0 0.0 0.0 4 H1 H1 M 3 2 1 1.000 90.0 180.0 0.000 5 CH3 CG M 4 3 2 1.085 109.5 180.0 0.197 6 H2 H1 E 5 4 3 1.085 111.4 60.0 0.000 7 H3 H1 E 5 4 3 1.085 111.4 -60.0 0.000 8 O OS M 5 4 3 1.399 107.0 180.0 0.000 9 EP+1 EP E 8 5 4 0.700 109.5 60.0 -0.155 10 EP-1 EP E 8 5 4 0.700 109.5 -60.0 -0.155 DONE STOP