1 1 2 Carbohydrates_04.dat [ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1ga.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 1.000 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.713 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.437 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.286 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.699 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.427 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.255 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.710 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.436 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.283 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.574 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.277 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0 24 O6 OH M 21 18 14 1.413 112.7 178.9 -0.682 25 H6O HO E 24 21 18 0.955 108.1 96.0 0.418 LOOP O5 C1 DONE [BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1gb.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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.688 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.714 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.440 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.284 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.709 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.432 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.310 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0 24 O2 OH S 22 18 14 1.415 109.5 -174.5 -0.718 25 H2O HO E 24 22 18 0.957 110.0 -149.4 0.437 LOOP C2 C1 DONE 2,3,4,6-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.286 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.468 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.254 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.468 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.283 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.574 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.277 18 H61 H1 E 17 14 11 1.092 108.3 -57.1 0.0 19 H62 H1 E 17 14 11 1.093 108.8 54.9 0.0 20 O6 OS E 17 14 11 1.413 112.7 179.3 -0.460 21 O2 OS M 6 4 3 1.415 106.3 52.5 -0.471 LOOP O5 C1 DONE 2,3,4,6-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OS E 13 7 6 1.430 107.9 -174.0 -0.468 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 O3 OS E 16 13 7 1.421 108.7 173.5 -0.471 19 C2 CG M 16 13 7 1.529 110.6 52.8 0.310 20 H2 H1 E 19 16 13 1.105 104.4 63.4 0.0 21 O2 OS M 19 16 13 1.415 109.5 -174.5 -0.476 LOOP C2 C1 DONE 2,3,4-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.286 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.468 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.254 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.468 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.283 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.574 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.277 18 H61 H1 E 17 14 11 1.092 108.3 -57.1 0.0 19 H62 H1 E 17 14 11 1.093 108.8 54.9 0.0 20 O6 OH S 17 14 11 1.413 112.7 179.3 -0.682 21 H6O HO E 20 17 14 0.955 108.1 96.0 0.418 22 O2 OS M 6 4 3 1.415 106.3 52.5 -0.471 LOOP O5 C1 DONE 2,3,4-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.688 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OS E 14 7 6 1.430 107.9 -174.0 -0.468 17 C3 CG M 14 7 6 1.519 110.1 -54.4 0.284 18 H3 H1 E 17 14 7 1.101 108.4 -66.7 0.0 19 O3 OS E 17 14 7 1.421 108.7 173.5 -0.470 20 C2 CG M 17 14 7 1.529 110.6 52.8 0.310 21 H2 H1 E 20 17 14 1.105 104.4 63.4 0.0 22 O2 OS M 20 17 14 1.415 109.5 -174.5 -0.476 LOOP C2 C1 DONE 2,3,6-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.286 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.467 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.254 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.710 14 H4O HO E 13 11 9 0.958 109.2 115.2 0.436 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.283 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.574 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.277 19 H61 H1 E 18 15 11 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 11 1.093 108.8 54.9 0.0 21 O6 OS E 18 15 11 1.413 112.7 179.3 -0.459 22 O2 OS M 6 4 3 1.415 106.3 52.5 -0.471 LOOP O5 C1 DONE 2,3,6-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OH S 13 7 6 1.430 107.9 -174.0 -0.714 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.440 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 O3 OS E 17 13 7 1.421 108.7 173.5 -0.471 20 C2 CG M 17 13 7 1.529 110.6 52.8 0.310 22 H2 H1 E 20 17 13 1.105 104.4 63.4 0.0 23 O2 OS M 20 17 13 1.415 109.5 -174.5 -0.476 LOOP C2 C1 DONE 2,3-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 172.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.286 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.467 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.254 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.710 14 H4O HO E 13 11 9 0.958 109.2 115.2 0.436 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.283 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.574 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.277 19 H61 H1 E 18 15 11 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 11 1.093 108.8 54.9 0.0 21 O6 OH S 18 15 11 1.413 112.7 179.3 -0.682 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.418 23 O2 OS M 6 4 3 1.415 106.3 52.5 -0.472 LOOP O5 C1 DONE 2,3-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.688 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.714 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.440 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.284 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 O3 OS E 18 14 7 1.421 108.7 173.5 -0.470 21 C2 CG M 18 14 7 1.529 110.6 52.8 0.310 22 H2 H1 E 21 18 14 1.105 104.4 63.4 0.0 23 O2 OS M 21 18 14 1.415 109.5 -174.5 -0.476 LOOP C2 C1 DONE 2,4,6-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0. 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0. 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0. 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0. 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0. 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0. 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0. 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0. 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0. 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0. 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OS E 18 15 12 1.413 112.7 179.3 -0. 22 O2 OS M 6 4 3 1.415 106.3 52.5 -0. LOOP O5 C1 DONE 2,4,6-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OS E 13 7 6 1.430 107.9 -174.0 -0.468 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 O3 OH S 16 13 7 1.421 108.7 173.5 -0.709 19 H3O HO E 18 16 13 0.976 108.5 51.3 0.432 20 C2 CG M 16 13 7 1.529 110.6 52.8 0.310 21 H2 H1 E 20 16 13 1.105 104.4 63.4 0.0 22 O2 OS M 20 16 13 1.415 109.5 -174.5 -0.476 LOOP C2 C1 DONE 2,4-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.286 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.699 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.427 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.254 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.469 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.283 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.574 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.277 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OH S 18 15 12 1.413 112.7 179.3 -0.682 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.418 23 O2 OS M 6 4 3 1.415 106.3 52.5 -0.472 LOOP O5 C1 DONE 2,4-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.688 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OS E 14 7 6 1.430 107.9 -174.0 -0.467 17 C3 CG M 14 7 6 1.519 110.1 -54.4 0.284 18 H3 H1 E 17 14 7 1.101 108.4 -66.7 0.0 19 O3 OH S 17 14 7 1.421 108.7 173.5 -0.709 20 H3O HO E 19 17 14 0.976 108.5 51.3 0.432 21 C2 CG M 18 14 7 1.529 110.6 52.8 0.310 23 H2 H1 E 21 17 14 1.105 104.4 63.4 0.0 24 O2 OS M 21 17 14 1.415 109.5 -174.5 -0.476 LOOP C2 C1 DONE 2,6-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OS E 6 4 3 1.415 106.3 52.5 -0.471 9 C3 CG M 6 4 3 1.529 110.3 -67.6 0.286 10 H3 H1 E 9 6 4 1.101 109.0 65.8 0.0 11 O3 OH S 9 6 4 1.421 109.9 -173.3 -0.699 12 H3O HO E 11 9 6 0.976 108.5 -70.1 0.427 13 C4 CG M 9 6 4 1.519 110.6 -53.3 0.254 14 H4 H1 E 13 9 6 1.100 109.6 -68.1 0.0 15 O4 OH S 13 9 6 1.430 109.6 171.4 -0.710 16 H4O HO E 15 13 9 0.958 109.2 115.2 0.436 17 C5 CG M 13 9 6 1.528 110.1 52.8 0.283 18 H5 H1 E 17 13 9 1.105 108.8 65.6 0.0 19 O5 OS E 17 13 9 1.435 110.8 -54.4 -0.574 20 C6 CG M 17 13 9 1.517 113.3 -174.2 0.277 21 H61 H1 E 20 17 13 1.092 108.3 -57.1 0.0 22 H62 H1 E 20 17 13 1.093 108.8 179.3 0.0 23 O6 OS M 20 17 13 1.413 112.7 54.9 -0.460 LOOP O5 C1 DONE 2,6-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OH S 13 7 6 1.430 107.9 -174.0 -0.714 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.440 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 O3 OH S 17 13 7 1.421 108.7 173.5 -0.709 20 H3O HO E 19 17 13 0.976 108.5 51.3 0.432 21 C2 CG M 17 13 7 1.529 110.6 52.8 0.310 22 H2 H1 E 21 17 13 1.105 104.4 63.4 0.0 23 O2 OS M 21 17 13 1.414 109.5 -174.5 -0.476 LOOP C2 C1 DONE 2-[ALPHA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.286 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.699 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.427 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.255 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.710 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.436 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.283 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.574 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.277 20 H61 H1 E 19 16 12 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 12 1.093 108.8 54.9 0.0 22 O6 OH S 19 16 12 1.413 112.7 179.3 -0.682 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.418 24 O2 OS M 6 4 3 1.415 106.3 52.5 -0.470 LOOP O5 C1 DONE 2-[BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.688 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.714 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.440 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.284 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.709 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.432 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.310 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0 24 O2 OS M 22 18 14 1.415 109.5 -174.5 -0.475 LOOP C2 C1 DONE 3,4,6-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.713 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.437 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.286 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.254 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.468 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.283 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.574 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.277 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OS E 18 15 12 1.413 112.7 179.3 -0.459 22 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.468 LOOP O5 C1 DONE 3,4,6-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OS E 13 7 6 1.430 107.9 -174.0 -0.468 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 C2 CG B 16 13 7 1.529 110.6 52.8 0.310 19 H2 H1 E 18 16 13 1.105 104.4 63.4 0.0 20 O2 OH S 18 16 13 1.415 109.5 -174.5 -0.718 21 H2O HO E 20 18 16 0.955 108.1 96.0 0.437 22 O3 OS M 16 13 7 1.421 108.7 173.5 -0.472 LOOP C2 C1 DONE 3,4-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.713 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.437 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.286 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.254 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.469 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.283 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.574 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.277 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OH S 18 15 12 1.413 112.7 179.3 -0.682 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.418 23 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.468 LOOP O5 C1 DONE 3,4-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.688 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OS E 14 7 6 1.430 107.9 -174.0 -0.468 17 C3 CG M 14 7 6 1.519 110.1 -54.4 0.284 18 H3 H1 E 17 14 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 14 7 1.529 110.6 52.8 0.310 20 H2 H1 E 19 17 14 1.105 104.4 63.4 0.0 21 O2 OH S 19 17 14 1.415 109.5 -174.5 -0.718 22 H2O HO E 21 19 17 0.955 108.1 96.0 0.437 24 O3 OS M 17 14 7 1.421 108.7 173.5 -0.471 LOOP C2 C1 DONE 3,6-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.713 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.437 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.286 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.254 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.710 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.436 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.283 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.574 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.277 20 H61 H1 E 19 16 12 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 12 1.093 108.8 54.9 0.0 22 O6 OS E 19 16 12 1.413 112.7 179.3 -0.459 23 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.468 LOOP O5 C1 DONE 3,6-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OH S 13 7 6 1.430 107.9 -174.0 -0.714 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.440 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 13 7 1.529 110.6 52.8 0.310 20 H2 H1 E 19 17 13 1.105 104.4 63.4 0.0 21 O2 OH S 19 17 13 1.415 109.5 -174.5 -0.718 22 H2O HO E 21 19 17 0.955 108.1 96.0 0.437 23 O3 OS M 17 13 7 1.421 108.7 173.5 -0.472 LOOP C2 C1 DONE 3-[ALPHA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.713 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.437 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.286 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.255 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.710 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.436 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.283 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.574 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.277 20 H61 H1 E 19 16 12 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 12 1.093 108.8 179.3 0.0 22 O6 OH S 19 16 12 1.413 112.7 54.9 -0.682 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.418 24 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.466 LOOP O5 C1 DONE 3-[BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.688 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.714 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.440 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.284 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.310 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0 22 O2 OH S 20 18 14 1.415 109.5 -174.5 -0.718 23 H2O HO E 22 20 18 0.955 108.1 96.0 0.437 24 O3 OS M 18 14 7 1.421 108.7 173.5 -0.471 LOOP C2 C1 DONE 4,6-[ALPHA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.713 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.437 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.286 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.699 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.427 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.254 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.283 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.574 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.277 20 H61 H1 E 19 16 14 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 14 1.093 108.8 54.9 0.0 22 O6 OS E 19 16 14 1.413 112.7 179.3 -0.460 23 O4 OS M 14 10 6 1.430 109.6 171.4 -0.469 LOOP O5 C1 DONE 4,6-[BETA-D-GLUCO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 C3 CG 3 13 7 6 1.519 110.1 -54.4 0.284 16 H3 H1 E 15 13 7 1.101 108.4 -66.7 0.0 17 O3 OH S 15 13 7 1.421 108.7 173.5 -0.709 18 H3O HO E 17 15 13 0.976 108.5 51.3 0.432 19 C2 CG B 15 13 7 1.529 110.6 52.8 0.310 20 H2 H1 E 19 15 13 1.105 104.4 63.4 0.0 21 O2 OH S 19 15 13 1.415 109.5 -174.5 -0.718 22 H2O HO E 21 19 15 0.957 110.0 -149.4 0.437 23 O4 OS M 13 7 6 1.430 107.9 -174.0 -0.469 LOOP C2 C1 DONE 4-[ALPHA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.713 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.437 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.286 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.699 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.427 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.255 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.283 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.574 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.277 20 H61 H1 E 19 16 14 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 14 1.093 108.8 179.3 0.0 22 O6 OH S 19 16 14 1.413 112.7 54.9 -0.682 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.418 24 O4 OS M 14 10 6 1.430 109.6 171.4 -0.467 LOOP O5 C1 DONE 4-[BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.688 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.284 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0 18 O3 OH S 16 14 7 1.421 108.7 173.5 -0.709 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.432 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.310 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0 22 O2 OH S 20 16 14 1.415 109.5 -174.5 -0.718 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.437 25 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.468 LOOP C2 C1 DONE 6-[ALPHA-D-GLUCO] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.509 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.246 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.713 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.437 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.286 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.699 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.427 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.255 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.710 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.436 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.283 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.574 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.277 22 H61 H1 E 21 18 14 1.092 108.3 -57.1 0.0 23 H62 H1 E 21 18 14 1.093 108.8 179.3 0.0 24 O6 OS M 21 18 14 1.413 112.7 54.9 -0.458 LOOP O5 C1 DONE 6-[BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C4 CG 3 7 6 4 1.528 110.8 59.1 0.276 10 H4 H1 E 9 7 6 1.100 109.8 66.4 0.0 11 O4 OH S 9 7 6 1.430 107.9 -174.0 -0.714 12 H4O HO E 11 9 7 0.958 109.2 -139.6 0.440 13 C3 CG 3 9 7 6 1.519 110.1 -54.4 0.284 14 H3 H1 E 13 9 7 1.101 108.4 -66.7 0.0 15 O3 OH S 13 9 7 1.421 108.7 173.5 -0.709 16 H3O HO E 15 13 9 0.976 108.5 51.3 0.432 17 C2 CG B 13 9 7 1.529 110.6 52.8 0.310 18 H2 H1 E 17 13 9 1.105 104.4 63.4 0.0 19 O2 OH S 17 13 9 1.413 109.5 -174.5 -0.718 20 H2O HO E 19 17 13 0.957 110.0 -149.4 0.437 21 C6 CG M 7 6 4 1.517 106.6 -177.2 0.282 22 H61 H1 E 21 7 6 1.092 108.3 -178.0 0.0 23 H62 H1 E 21 7 6 1.093 108.8 -59.0 0.0 23 O6 OS M 21 7 6 1.413 112.7 65.2 -0.458 LOOP C2 C1 DONE [ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1la.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 1.000 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.724 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.431 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.253 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.701 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.433 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.204 15 H4 H1 E 14 10 6 1.100 109.6 171.1 0.0 16 O4 OH S 14 10 6 1.430 109.6 -68.4 -0.673 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.436 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.216 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.527 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.308 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0 24 O6 OH M 21 18 14 1.413 112.7 178.9 -0.684 25 H6O HO E 24 21 18 0.955 108.1 96.0 0.418 LOOP O5 C1 DONE [BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1lb.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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.693 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0 16 O4 OH S 14 7 6 1.430 107.9 66.4 -0.664 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.437 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.259 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.694 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.433 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.357 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0 24 O2 OH S 22 18 14 1.415 109.5 -174.5 -0.726 25 H2O HO E 24 22 18 0.957 110.0 -149.4 0.432 LOOP C2 C1 DONE 2,3,4,6-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.253 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.462 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.204 12 H4 H1 E 11 8 6 1.100 109.6 171.1 0.0 13 O4 OS E 11 8 6 1.430 109.6 -68.4 -0.431 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.216 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.527 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.308 18 H61 H1 E 17 14 11 1.092 108.3 -57.1 0.0 19 H62 H1 E 17 14 11 1.093 108.8 54.9 0.0 20 O6 OS E 17 14 11 1.413 112.7 179.3 -0.460 21 O2 OS M 6 4 3 1.415 106.3 52.5 -0.487 LOOP O5 C1 DONE 2,3,4,6-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OS E 13 7 6 1.430 107.9 66.4 -0.420 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 O3 OS E 16 13 7 1.421 108.7 173.5 -0.457 19 C2 CG M 16 13 7 1.529 110.6 52.8 0.357 20 H2 H1 E 19 16 13 1.105 104.4 63.4 0.0 21 O2 OS M 19 16 13 1.415 109.5 -174.5 -0.488 LOOP C2 C1 DONE 2,3,4-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.253 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.462 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.204 12 H4 H1 E 11 8 6 1.100 109.6 171.1 0.0 13 O4 OS E 11 8 6 1.430 109.6 -68.4 -0.431 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.216 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.527 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.308 18 H61 H1 E 17 14 11 1.092 108.3 -57.1 0.0 19 H62 H1 E 17 14 11 1.093 108.8 54.9 0.0 20 O6 OH S 17 14 11 1.413 112.7 179.3 -0.684 21 H6O HO E 20 17 14 0.955 108.1 96.0 0.418 22 O2 OS M 6 4 3 1.415 106.3 52.5 -0.487 LOOP O5 C1 DONE 2,3,4-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.693 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0 16 O4 OS E 14 7 6 1.430 107.9 66.4 -0.420 17 C3 CG M 14 7 6 1.519 110.1 -54.4 0.259 18 H3 H1 E 17 14 7 1.101 108.4 -66.7 0.0 19 O3 OS E 17 14 7 1.421 108.7 173.5 -0.456 20 C2 CG M 17 14 7 1.529 110.6 52.8 0.357 21 H2 H1 E 20 17 14 1.105 104.4 63.4 0.0 22 O2 OS M 20 17 14 1.415 109.5 -174.5 -0.488 LOOP C2 C1 DONE 2,3,6-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.253 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.462 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.204 12 H4 H1 E 11 8 6 1.100 109.6 171.1 0.0 13 O4 OH S 11 8 6 1.430 109.6 -68.4 -0.673 14 H4O HO E 13 11 9 0.958 109.2 115.2 0.436 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.216 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.527 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.308 19 H61 H1 E 18 15 11 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 11 1.093 108.8 54.9 0.0 21 O6 OS E 18 15 11 1.413 112.7 179.3 -0.460 22 O2 OS M 6 4 3 1.415 106.3 52.5 -0.487 LOOP O5 C1 DONE 2,3,6-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OH S 13 7 6 1.430 107.9 66.4 -0.664 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.437 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 O3 OS E 17 13 7 1.421 108.7 173.5 -0.456 20 C2 CG M 17 13 7 1.529 110.6 52.8 0.357 22 H2 H1 E 20 17 13 1.105 104.4 63.4 0.0 23 O2 OS M 20 17 13 1.415 109.5 -174.5 -0.488 LOOP C2 C1 DONE 2,3-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 172.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.253 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.462 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.204 12 H4 H1 E 11 8 6 1.100 109.6 171.1 0.0 13 O4 OH S 11 8 6 1.430 109.6 -68.4 -0.673 14 H4O HO E 13 11 9 0.958 109.2 115.2 0.436 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.216 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.527 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.308 19 H61 H1 E 18 15 11 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 11 1.093 108.8 54.9 0.0 21 O6 OH S 18 15 11 1.413 112.7 179.3 -0.684 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.418 23 O2 OS M 6 4 3 1.415 106.3 52.5 -0.487 LOOP O5 C1 DONE 2,3-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.693 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0 16 O4 OH S 14 7 6 1.430 107.9 66.4 -0.664 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.437 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.259 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 O3 OS E 18 14 7 1.421 108.7 173.5 -0.455 21 C2 CG M 18 14 7 1.529 110.6 52.8 0.357 22 H2 H1 E 21 18 14 1.105 104.4 63.4 0.0 23 O2 OS M 21 18 14 1.415 109.5 -174.5 -0.488 LOOP C2 C1 DONE 2,4,6-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0. 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0. 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0. 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0. 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0. 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0. 13 H4 H1 E 12 8 6 1.100 109.6 171.1 0.0 14 O4 OS E 12 8 6 1.430 109.6 -68.4 -0. 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0. 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0. 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0. 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OS E 18 15 12 1.413 112.7 179.3 -0. 22 O2 OS M 6 4 3 1.415 106.3 52.5 -0. LOOP O5 C1 DONE 2,4,6-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OS E 13 7 6 1.430 107.9 66.4 -0.421 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 O3 OH S 16 13 7 1.421 108.7 173.5 -0.695 19 H3O HO E 18 16 13 0.976 108.5 51.3 0.433 20 C2 CG M 16 13 7 1.529 110.6 52.8 0.357 21 H2 H1 E 20 16 13 1.105 104.4 63.4 0.0 22 O2 OS M 20 16 13 1.415 109.5 -174.5 -0.488 LOOP C2 C1 DONE 2,4-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.253 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.701 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.433 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.204 13 H4 H1 E 12 8 6 1.100 109.6 171.1 0.0 14 O4 OS E 12 8 6 1.430 109.6 -68.4 -0.431 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.216 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.527 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.308 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OH S 18 15 12 1.413 112.7 179.3 -0.684 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.418 23 O2 OS M 6 4 3 1.415 106.3 52.5 -0.487 LOOP O5 C1 DONE 2,4-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.693 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0 16 O4 OS E 14 7 6 1.430 107.9 66.4 -0.420 17 C3 CG M 14 7 6 1.519 110.1 -54.4 0.259 18 H3 H1 E 17 14 7 1.101 108.4 -66.7 0.0 19 O3 OH S 17 14 7 1.421 108.7 173.5 -0.695 20 H3O HO E 19 17 14 0.976 108.5 51.3 0.433 21 C2 CG M 18 14 7 1.529 110.6 52.8 0.357 23 H2 H1 E 21 17 14 1.105 104.4 63.4 0.0 24 O2 OS M 21 17 14 1.415 109.5 -174.5 -0.488 LOOP C2 C1 DONE 2,6-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OS E 6 4 3 1.415 106.3 52.5 -0.487 9 C3 CG M 6 4 3 1.529 110.3 -67.6 0.253 10 H3 H1 E 9 6 4 1.101 109.0 65.8 0.0 11 O3 OH S 9 6 4 1.421 109.9 -173.3 -0.701 12 H3O HO E 11 9 6 0.976 108.5 -70.1 0.433 13 C4 CG M 9 6 4 1.519 110.6 -53.3 0.204 14 H4 H1 E 13 9 6 1.100 109.6 171.1 0.0 15 O4 OH S 13 9 6 1.430 109.6 -68.4 -0.673 16 H4O HO E 15 13 9 0.958 109.2 115.2 0.436 17 C5 CG M 13 9 6 1.528 110.1 52.8 0.216 18 H5 H1 E 17 13 9 1.105 108.8 65.6 0.0 19 O5 OS E 17 13 9 1.435 110.8 -54.4 -0.527 20 C6 CG M 17 13 9 1.517 113.3 -174.2 0.308 21 H61 H1 E 20 17 13 1.092 108.3 -57.1 0.0 22 H62 H1 E 20 17 13 1.093 108.8 179.3 0.0 23 O6 OS M 20 17 13 1.413 112.7 54.9 -0.460 LOOP O5 C1 DONE 2,6-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OH S 13 7 6 1.430 107.9 66.4 -0.664 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.437 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 O3 OH S 17 13 7 1.421 108.7 173.5 -0.695 20 H3O HO E 19 17 13 0.976 108.5 51.3 0.433 21 C2 CG M 17 13 7 1.529 110.6 52.8 0.357 22 H2 H1 E 21 17 13 1.105 104.4 63.4 0.0 23 O2 OS M 21 17 13 1.414 109.5 -174.5 -0.488 LOOP C2 C1 DONE 2-[ALPHA-D-GALACTO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.253 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.701 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.433 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.204 13 H4 H1 E 12 8 6 1.100 109.6 171.1 0.0 14 O4 OH S 12 8 6 1.430 109.6 -68.4 -0.673 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.436 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.216 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.527 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.308 20 H61 H1 E 19 16 12 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 12 1.093 108.8 54.9 0.0 22 O6 OH S 19 16 12 1.413 112.7 179.3 -0.684 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.428 24 O2 OS M 6 4 3 1.415 106.3 52.5 -0.487 LOOP O5 C1 DONE 2-[BETA-D-GALACTO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.693 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0 16 O4 OH S 14 7 6 1.430 107.9 66.4 -0.664 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.437 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.259 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.695 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.433 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.357 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0 24 O2 OS M 22 18 14 1.415 109.5 -174.5 -0.487 LOOP C2 C1 DONE 3,4,6-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.724 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.431 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.253 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.204 13 H4 H1 E 12 10 6 1.100 109.6 171.1 0.0 14 O4 OS E 12 10 6 1.430 109.6 -68.4 -0.431 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.216 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.527 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.308 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OS E 18 15 12 1.413 112.7 179.3 -0.460 22 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.462 LOOP O5 C1 DONE 3,4,6-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OS E 13 7 6 1.430 107.9 66.4 -0.420 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 C2 CG B 16 13 7 1.529 110.6 52.8 0.357 19 H2 H1 E 18 16 13 1.105 104.4 63.4 0.0 20 O2 OH S 18 16 13 1.415 109.5 -174.5 -0.727 21 H2O HO E 20 18 16 0.955 108.1 96.0 0.432 22 O3 OS M 16 13 7 1.421 108.7 173.5 -0.456 LOOP C2 C1 DONE 3,4-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.724 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.431 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.253 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.204 13 H4 H1 E 12 10 6 1.100 109.6 171.1 0.0 14 O4 OS E 12 10 6 1.430 109.6 -68.4 -0.431 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.216 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.527 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.308 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OH S 18 15 12 1.413 112.7 179.3 -0.684 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.418 23 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.462 LOOP O5 C1 DONE 3,4-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.693 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0 16 O4 OS E 14 7 6 1.430 107.9 66.4 -0.420 17 C3 CG M 14 7 6 1.519 110.1 -54.4 0.259 18 H3 H1 E 17 14 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 14 7 1.529 110.6 52.8 0.357 20 H2 H1 E 19 17 14 1.105 104.4 63.4 0.0 21 O2 OH S 19 17 14 1.415 109.5 -174.5 -0.727 22 H2O HO E 21 19 17 0.955 108.1 96.0 0.432 24 O3 OS M 17 14 7 1.421 108.7 173.5 -0.455 LOOP C2 C1 DONE 3,6-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.724 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.431 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.253 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.204 13 H4 H1 E 12 10 6 1.100 109.6 171.1 0.0 14 O4 OH S 12 10 6 1.430 109.6 -68.4 -0.673 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.436 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.216 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.527 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.308 20 H61 H1 E 19 16 12 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 12 1.093 108.8 54.9 0.0 22 O6 OS E 19 16 12 1.413 112.7 179.3 -0.460 23 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.462 LOOP O5 C1 DONE 3,6-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OH S 13 7 6 1.430 107.9 66.4 -0.664 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.437 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 13 7 1.529 110.6 52.8 0.357 20 H2 H1 E 19 17 13 1.105 104.4 63.4 0.0 21 O2 OH S 19 17 13 1.415 109.5 -174.5 -0.727 22 H2O HO E 21 19 17 0.955 108.1 96.0 0.432 23 O3 OS M 17 13 7 1.421 108.7 173.5 -0.455 LOOP C2 C1 DONE 3-[ALPHA-D-GALACTO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.724 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.431 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.253 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.204 13 H4 H1 E 12 10 6 1.100 109.6 171.1 0.0 14 O4 OH S 12 10 6 1.430 109.6 -68.4 -0.673 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.436 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.216 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.527 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.308 20 H61 H1 E 19 16 12 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 12 1.093 108.8 179.3 0.0 22 O6 OH S 19 16 12 1.413 112.7 54.9 -0.684 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.418 24 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.462 LOOP O5 C1 DONE 3-[BETA-D-GALACTO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.693 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0 16 O4 OH S 14 7 6 1.430 107.9 66.4 -0.664 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.437 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.259 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.357 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0 22 O2 OH S 20 18 14 1.415 109.5 -174.5 -0.727 23 H2O HO E 22 20 18 0.955 108.1 96.0 0.432 24 O3 OS M 18 14 7 1.421 108.7 173.5 -0.454 LOOP C2 C1 DONE 4,6-[ALPHA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.724 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.431 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.253 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.701 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.433 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.204 15 H4 H1 E 14 10 6 1.100 109.6 171.1 0.0 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.216 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.527 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.308 20 H61 H1 E 19 16 14 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 14 1.093 108.8 54.9 0.0 22 O6 OS E 19 16 14 1.413 112.7 179.3 -0.460 23 O4 OS M 14 10 6 1.430 109.6 -68.4 -0.431 LOOP O5 C1 DONE 4,6-[BETA-D-GALACTO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 C3 CG 3 13 7 6 1.519 110.1 -54.4 0.259 16 H3 H1 E 15 13 7 1.101 108.4 -66.7 0.0 17 O3 OH S 15 13 7 1.421 108.7 173.5 -0.695 18 H3O HO E 17 15 13 0.976 108.5 51.3 0.433 19 C2 CG B 15 13 7 1.529 110.6 52.8 0.357 20 H2 H1 E 19 15 13 1.105 104.4 63.4 0.0 21 O2 OH S 19 15 13 1.415 109.5 -174.5 -0.727 22 H2O HO E 21 19 15 0.957 110.0 -149.4 0.432 23 O4 OS M 13 7 6 1.430 107.9 66.4 -0.420 LOOP C2 C1 DONE 4-[ALPHA-D-GALACTO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.724 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.431 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.253 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.701 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.433 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.204 15 H4 H1 E 14 10 6 1.100 109.6 171.1 0.0 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.216 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.527 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.308 20 H61 H1 E 19 16 14 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 14 1.093 108.8 179.3 0.0 22 O6 OH S 19 16 14 1.413 112.7 54.9 -0.684 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.418 24 O4 OS M 14 10 6 1.430 109.6 -68.4 -0.431 LOOP O5 C1 DONE 4-[BETA-D-GALACTO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.693 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.259 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0 18 O3 OH S 16 14 7 1.421 108.7 173.5 -0.695 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.433 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.357 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0 22 O2 OH S 20 16 14 1.415 109.5 -174.5 -0.727 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.432 25 O4 OS M 14 7 6 1.430 107.9 66.4 -0.419 LOOP C2 C1 DONE 6-[ALPHA-D-GALACTO] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.465 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.339 7 H2 H1 E 6 4 3 1.105 108.8 171.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 52.5 -0.724 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.431 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.253 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.701 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.433 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.204 15 H4 H1 E 14 10 6 1.100 109.6 171.1 0.0 16 O4 OH S 14 10 6 1.430 109.6 -68.4 -0.673 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.436 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.216 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.527 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.308 22 H61 H1 E 21 18 14 1.092 108.3 -57.1 0.0 23 H62 H1 E 21 18 14 1.093 108.8 179.3 0.0 24 O6 OS M 21 18 14 1.413 112.7 54.9 -0.460 LOOP O5 C1 DONE 6-[BETA-D-GALACTO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C4 CG 3 7 6 4 1.528 110.8 59.1 0.203 10 H4 H1 E 9 7 6 1.100 109.8 -174.0 0.0 11 O4 OH S 9 7 6 1.430 107.9 66.4 -0.664 12 H4O HO E 11 9 7 0.958 109.2 -139.6 0.437 13 C3 CG 3 9 7 6 1.519 110.1 -54.4 0.259 14 H3 H1 E 13 9 7 1.101 108.4 -66.7 0.0 15 O3 OH S 13 9 7 1.421 108.7 173.5 -0.695 16 H3O HO E 15 13 9 0.976 108.5 51.3 0.433 17 C2 CG B 13 9 7 1.529 110.6 52.8 0.357 18 H2 H1 E 17 13 9 1.105 104.4 63.4 0.0 19 O2 OH S 17 13 9 1.413 109.5 -174.5 -0.727 20 H2O HO E 19 17 13 0.957 110.0 -149.4 0.432 21 C6 CG M 7 6 4 1.517 106.6 -177.2 0.319 22 H61 H1 E 21 7 6 1.092 108.3 -178.0 0.0 23 H62 H1 E 21 7 6 1.093 108.8 -59.0 0.0 23 O6 OS M 21 7 6 1.413 112.7 65.2 -0.466 LOOP C2 C1 DONE [ALPHA-D-MANNO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1ma.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 1.000 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.433 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.717 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.446 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.252 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.696 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.431 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.326 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.733 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.438 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.276 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.507 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.266 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0 24 O6 OH M 21 18 14 1.413 112.7 178.9 -0.688 25 H6O HO E 24 21 18 0.955 108.1 96.0 0.422 LOOP O5 C1 DONE [BETA-D-MANNO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1mb.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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.680 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.746 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.443 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.263 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.692 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.430 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.241 23 H2 H1 E 22 18 14 1.105 104.4 -174.4 0.0 24 O2 OH S 22 18 14 1.415 109.5 63.5 -0.664 25 H2O HO E 24 22 18 0.957 110.0 -149.4 0.431 LOOP C2 C1 DONE 2,3,4,6-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.251 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.459 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.326 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.488 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.276 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.507 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.266 18 H61 H1 E 17 14 11 1.092 108.3 -57.1 0.0 19 H62 H1 E 17 14 11 1.093 108.8 54.9 0.0 20 O6 OS E 17 14 11 1.413 112.7 179.3 -0.460 21 O2 OS M 6 4 3 1.415 106.3 171.5 -0.466 LOOP O5 C1 DONE 2,3,4,6-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.455 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OS E 13 7 6 1.430 107.9 -174.0 -0.497 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.263 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 O3 OS E 16 13 7 1.421 108.7 173.5 -0.456 19 C2 CG M 16 13 7 1.529 110.6 52.8 0.241 20 H2 H1 E 19 16 13 1.105 104.4 -174.4 0.0 21 O2 OS M 19 16 13 1.415 109.5 63.5 -0.427 LOOP C2 C1 DONE 2,3,4-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.251 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.459 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.326 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.489 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.276 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.507 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.266 18 H61 H1 E 17 14 11 1.092 108.3 -57.1 0.0 19 H62 H1 E 17 14 11 1.093 108.8 54.9 0.0 20 O6 OH S 17 14 11 1.413 112.7 179.3 -0.688 21 H6O HO E 20 17 14 0.955 108.1 96.0 0.422 22 O2 OS M 6 4 3 1.415 106.3 171.5 -0.465 LOOP O5 C1 DONE 2,3,4-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.680 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OS E 14 7 6 1.430 107.9 -174.0 -0.497 17 C3 CG M 14 7 6 1.519 110.1 -54.4 0.263 18 H3 H1 E 17 14 7 1.101 108.4 -66.7 0.0 19 O3 OS E 17 14 7 1.421 108.7 173.5 -0.456 20 C2 CG M 17 14 7 1.529 110.6 52.8 0.241 21 H2 H1 E 20 17 14 1.105 104.4 -174.4 0.0 22 O2 OS M 20 17 14 1.415 109.5 63.5 -0.427 LOOP C2 C1 DONE 2,3,6-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.251 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.459 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.326 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.733 14 H4O HO E 13 11 9 0.958 109.2 115.2 0.438 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.276 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.507 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.266 19 H61 H1 E 18 15 11 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 11 1.093 108.8 54.9 0.0 21 O6 OS E 18 15 11 1.413 112.7 179.3 -0.460 22 O2 OS M 6 4 3 1.415 106.3 171.5 -0.465 LOOP O5 C1 DONE 2,3,6-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.455 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OH S 13 7 6 1.430 107.9 -174.0 -0.746 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.443 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.263 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 O3 OS E 17 13 7 1.421 108.7 173.5 -0.456 20 C2 CG M 17 13 7 1.529 110.6 52.8 0.241 22 H2 H1 E 20 17 13 1.105 104.4 -174.4 0.0 23 O2 OS M 20 17 13 1.415 109.5 63.5 -0.427 LOOP C2 C1 DONE 2,3-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.251 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.460 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.326 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.733 14 H4O HO E 13 11 9 0.958 109.2 115.2 0.438 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.276 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.507 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.266 19 H61 H1 E 18 15 11 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 11 1.093 108.8 54.9 0.0 21 O6 OH S 18 15 11 1.413 112.7 179.3 -0.688 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.422 23 O2 OS M 6 4 3 1.415 106.3 171.5 -0.464 LOOP O5 C1 DONE 2,3-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.680 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.746 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.443 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.263 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 O3 OS E 18 14 7 1.421 108.7 173.5 -0.456 21 C2 CG M 18 14 7 1.529 110.6 52.8 0.241 22 H2 H1 E 21 18 14 1.105 104.4 -174.4 0.0 23 O2 OS M 21 18 14 1.415 109.5 63.5 -0.427 LOOP C2 C1 DONE 2,4,6-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.251 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.696 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.431 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.326 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.489 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.276 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.507 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.266 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OS E 18 15 12 1.413 112.7 179.3 -0.460 22 O2 OS M 6 4 3 1.415 106.3 171.5 -0.465 LOOP O5 C1 DONE 2,4,6-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.455 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OS E 13 7 6 1.430 107.9 -174.0 -0.497 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.263 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 O3 OH S 16 13 7 1.421 108.7 173.5 -0.692 19 H3O HO E 18 16 13 0.976 108.5 51.3 0.430 20 C2 CG M 16 13 7 1.529 110.6 52.8 0.241 21 H2 H1 E 20 16 13 1.105 104.4 -174.4 0.0 22 O2 OS M 20 16 13 1.415 109.5 64.5 -0.427 LOOP C2 C1 DONE 2,4-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.251 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.696 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.431 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.326 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.489 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.276 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.507 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.266 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OH S 18 15 12 1.413 112.7 179.3 -0.688 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.422 23 O2 OS M 6 4 3 1.415 106.3 171.5 -0.465 LOOP O5 C1 DONE 2,4-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.680 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OS E 14 7 6 1.430 107.9 -174.0 -0.497 17 C3 CG M 14 7 6 1.519 110.1 -54.4 0.263 18 H3 H1 E 17 14 7 1.101 108.4 -66.7 0.0 19 O3 OH S 17 14 7 1.421 108.7 173.5 -0.692 20 H3O HO E 19 17 14 0.976 108.5 51.3 0.430 21 C2 CG M 18 14 7 1.529 110.6 52.8 0.241 23 H2 H1 E 21 17 14 1.105 104.4 -174.4 0.0 24 O2 OS M 21 17 14 1.415 109.5 63.5 -0.427 LOOP C2 C1 DONE 2,6-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 O2 OS E 6 4 3 1.415 106.3 171.5 -0.465 9 C3 CG M 6 4 3 1.529 110.3 -67.6 0.251 10 H3 H1 E 9 6 4 1.101 109.0 65.8 0.0 11 O3 OH S 9 6 4 1.421 109.9 -173.3 -0.696 12 H3O HO E 11 9 6 0.976 108.5 -70.1 0.431 13 C4 CG M 9 6 4 1.519 110.6 -53.3 0.326 14 H4 H1 E 13 9 6 1.100 109.6 -68.1 0.0 15 O4 OH S 13 9 6 1.430 109.6 171.4 -0.733 16 H4O HO E 15 13 9 0.958 109.2 115.2 0.438 17 C5 CG M 13 9 6 1.528 110.1 52.8 0.276 18 H5 H1 E 17 13 9 1.105 108.8 65.6 0.0 19 O5 OS E 17 13 9 1.435 110.8 -54.4 -0.507 20 C6 CG M 17 13 9 1.517 113.3 -174.2 0.266 21 H61 H1 E 20 17 13 1.092 108.3 -57.1 0.0 22 H62 H1 E 20 17 13 1.093 108.8 179.3 0.0 23 O6 OS M 20 17 13 1.413 112.7 54.9 -0.460 LOOP O5 C1 DONE 2,6-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.455 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OH S 13 7 6 1.430 107.9 -174.0 -0.746 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.443 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.263 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 O3 OH S 17 13 7 1.421 108.7 173.5 -0.692 20 H3O HO E 19 17 13 0.976 108.5 51.3 0.430 21 C2 CG M 17 13 7 1.529 110.6 52.8 0.241 22 H2 H1 E 21 17 13 1.105 104.4 -174.4 0.0 23 O2 OS M 21 17 13 1.414 109.5 63.5 -0.427 LOOP C2 C1 DONE 2-[ALPHA-D-MANNO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.433 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.251 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.696 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.431 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.326 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.733 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.438 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.276 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.507 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.266 20 H61 H1 E 19 16 12 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 12 1.093 108.8 54.9 0.0 22 O6 OH S 19 16 12 1.413 112.7 179.3 -0.688 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.422 24 O2 OS M 6 4 3 1.415 106.3 171.5 -0.464 LOOP O5 C1 DONE 2-[BETA-D-MANNO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.680 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.746 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.443 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.263 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.692 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.430 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.241 23 H2 H1 E 22 18 14 1.105 104.4 -174.4 0.0 24 O2 OS M 22 18 14 1.415 109.5 63.5 -0.427 LOOP C2 C1 DONE 3,4,6-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.717 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.446 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.251 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.326 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.488 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.276 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.507 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.266 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OS E 18 15 12 1.413 112.7 179.3 -0.460 22 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.460 LOOP O5 C1 DONE 3,4,6-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.455 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OS E 13 7 6 1.430 107.9 -174.0 -0.497 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.263 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 C2 CG B 16 13 7 1.529 110.6 52.8 0.241 19 H2 H1 E 18 16 13 1.105 104.4 -174.4 0.0 20 O2 OH S 18 16 13 1.415 109.5 63.5 -0.664 21 H2O HO E 20 18 16 0.955 108.1 96.0 0.431 22 O3 OS M 16 13 7 1.421 108.7 173.5 -0.456 LOOP C2 C1 DONE 3,4-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.717 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.446 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.251 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.326 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.488 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.276 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.507 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.266 19 H61 H1 E 18 15 12 1.092 108.3 -57.1 0.0 20 H62 H1 E 18 15 12 1.093 108.8 54.9 0.0 21 O6 OH S 18 15 12 1.413 112.7 179.3 -0.688 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.422 23 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.460 LOOP O5 C1 DONE 3,4-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.680 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OS E 14 7 6 1.430 107.9 -174.0 -0.497 17 C3 CG M 14 7 6 1.519 110.1 -54.4 0.263 18 H3 H1 E 17 14 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 14 7 1.529 110.6 52.8 0.241 20 H2 H1 E 19 17 14 1.105 104.4 -174.4 0.0 21 O2 OH S 19 17 14 1.415 109.5 63.5 -0.664 22 H2O HO E 21 19 17 0.955 108.1 96.0 0.431 24 O3 OS M 17 14 7 1.421 108.7 173.5 -0.456 LOOP C2 C1 DONE 3,6-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.717 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.446 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.251 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.326 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.733 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.438 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.276 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.507 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.266 20 H61 H1 E 19 16 12 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 12 1.093 108.8 54.9 0.0 22 O6 OS E 19 16 12 1.413 112.7 179.3 -0.460 23 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.459 LOOP O5 C1 DONE 3,6-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.455 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OH S 13 7 6 1.430 107.9 -174.0 -0.746 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.443 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.263 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 13 7 1.529 110.6 52.8 0.241 20 H2 H1 E 19 17 13 1.105 104.4 -174.4 0.0 21 O2 OH S 19 17 13 1.415 109.5 63.5 -0.664 22 H2O HO E 21 19 17 0.955 108.1 96.0 0.431 23 O3 OS M 17 13 7 1.421 108.7 173.5 -0.456 LOOP C2 C1 DONE 3-[ALPHA-D-MANNO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.433 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.717 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.446 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.251 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.326 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.733 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.438 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.276 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.507 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.266 20 H61 H1 E 19 16 12 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 12 1.093 108.8 179.3 0.0 22 O6 OH S 19 16 12 1.413 112.7 54.9 -0.688 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.422 24 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.459 LOOP O5 C1 DONE 3-[BETA-D-MANNO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.680 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.746 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.443 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.263 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.241 21 H2 H1 E 20 18 14 1.105 104.4 -174.4 0.0 22 O2 OH S 20 18 14 1.415 109.5 63.5 -0.664 23 H2O HO E 22 20 18 0.955 108.1 96.0 0.431 24 O3 OS M 18 14 7 1.421 108.7 173.5 -0.456 LOOP C2 C1 DONE 4,6-[ALPHA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.434 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.717 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.446 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.251 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.696 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.431 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.326 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.276 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.507 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.266 20 H61 H1 E 19 16 14 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 14 1.093 108.8 54.9 0.0 22 O6 OS E 19 16 14 1.413 112.7 179.3 -0.460 23 O4 OS M 14 10 6 1.430 109.6 171.4 -0.489 LOOP O5 C1 DONE 4,6-[BETA-D-MANNO-] branched, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.455 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 C3 CG 3 13 7 6 1.519 110.1 -54.4 0.263 16 H3 H1 E 15 13 7 1.101 108.4 -66.7 0.0 17 O3 OH S 15 13 7 1.421 108.7 173.5 -0.692 18 H3O HO E 17 15 13 0.976 108.5 51.3 0.430 19 C2 CG B 15 13 7 1.529 110.6 52.8 0.241 20 H2 H1 E 19 15 13 1.105 104.4 -174.4 0.0 21 O2 OH S 19 15 13 1.415 109.5 63.5 -0.664 22 H2O HO E 21 19 15 0.957 110.0 -149.4 0.431 23 O4 OS M 13 7 6 1.430 107.9 -174.0 -0.497 LOOP C2 C1 DONE 4-[ALPHA-D-MANNO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.433 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.717 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.446 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.251 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.696 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.431 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.326 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.276 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.507 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.266 20 H61 H1 E 19 16 14 1.092 108.3 -57.1 0.0 21 H62 H1 E 19 16 14 1.093 108.8 179.3 0.0 22 O6 OH S 19 16 14 1.413 112.7 54.9 -0.688 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.422 24 O4 OS M 14 10 6 1.430 109.6 171.4 -0.488 LOOP O5 C1 DONE 4-[BETA-D-MANNO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.273 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.680 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.419 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.349 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.263 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0 18 O3 OH S 16 14 7 1.421 108.7 173.5 -0.692 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.430 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.241 21 H2 H1 E 20 16 14 1.105 104.4 -174.4 0.0 22 O2 OH S 20 16 14 1.415 109.5 63.5 -0.664 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.431 25 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.497 LOOP C2 C1 DONE 6-[ALPHA-D-MANNO] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 1.400 113.9 180.0 0.433 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.245 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.717 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.446 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.251 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.696 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.431 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.326 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.733 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.438 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.276 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.507 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.266 22 H61 H1 E 21 18 14 1.092 108.3 -57.1 0.0 23 H62 H1 E 21 18 14 1.093 108.8 179.3 0.0 24 O6 OS M 21 18 14 1.413 112.7 54.9 -0.459 LOOP O5 C1 DONE 6-[BETA-D-MANNO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.314 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.393 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.206 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C4 CG 3 7 6 4 1.528 110.8 59.1 0.349 10 H4 H1 E 9 7 6 1.100 109.8 66.4 0.0 11 O4 OH S 9 7 6 1.430 107.9 -174.0 -0.746 12 H4O HO E 11 9 7 0.958 109.2 -139.6 0.443 13 C3 CG 3 9 7 6 1.519 110.1 -54.4 0.263 14 H3 H1 E 13 9 7 1.101 108.4 -66.7 0.0 15 O3 OH S 13 9 7 1.421 108.7 173.5 -0.692 16 H3O HO E 15 13 9 0.976 108.5 51.3 0.430 17 C2 CG B 13 9 7 1.529 110.6 52.8 0.241 18 H2 H1 E 17 13 9 1.105 104.4 -174.4 0.0 19 O2 OH S 17 13 9 1.413 109.5 63.5 -0.664 20 H2O HO E 19 17 13 0.957 110.0 -149.4 0.431 21 C6 CG M 7 6 4 1.517 106.6 -177.2 0.273 22 H61 H1 E 21 7 6 1.092 108.3 -178.0 0.0 23 H62 H1 E 21 7 6 1.093 108.8 -59.0 0.0 23 O6 OS M 21 7 6 1.413 112.7 65.2 -0.455 LOOP C2 C1 DONE [5-N-Acetyl Alpha-D-Neuraminic Acid] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1sa.dat 1SA 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 C2 CY M 3 2 1 1.400 113.3 180.0 0.237 5 C1 C B 4 3 2 1.556 111.6 -56.2 0.789 6 O1A O2 E 5 4 3 1.230 120.0 90.0 -0.761 7 O1B O2 E 5 4 3 1.230 120.0 -90.0 -0.761 8 C3 CG M 4 3 2 1.524 107.4 -169.2 0.006 9 H3A HC E 8 4 3 1.105 108.8 -65.0 0.0 10 H3E HC E 8 4 3 1.105 110.0 60.2 0.0 11 C4 CG M 8 4 3 1.529 110.3 -169.2 0.332 12 H4 H1 E 11 8 4 1.101 109.0 -65.8 0.0 13 O4 OH S 11 8 4 1.421 109.9 173.3 -0.762 14 H4O HO E 13 11 8 0.976 108.5 -172.5 0.415 15 C5 CG M 11 8 4 1.519 110.6 52.6 0.308 16 H5 H1 E 15 11 8 1.100 109.6 68.1 0.0 17 N5 N B 15 11 8 1.446 111.4 176.5 -0.629 18 H5N H E 17 15 11 1.000 119.9 34.6 0.280 19 C5N C B 17 15 11 1.320 124.9 -149.3 0.632 20 O5N O E 19 17 15 1.246 121.3 0.8 -0.593 21 CME CG 3 19 17 15 1.495 115.9 -178.9 -0.003 22 H1M HC E 21 19 17 1.090 104.4 115.3 0.0 23 H2M HC E 21 19 17 1.090 115.5 -141.7 0.0 24 H3M HC E 21 19 17 1.090 112.5 -29.3 0.0 25 C6 CG M 15 11 8 1.528 110.1 -56.2 0.220 26 H6 H1 E 25 15 11 1.105 108.8 -65.6 0.0 27 O5 OS E 25 15 11 1.435 110.8 59.7 -0.403 28 C7 CG M 25 15 11 1.517 113.3 -177.2 0.111 29 H7 H1 E 28 25 15 1.092 108.3 55.8 0.0 30 O7 OH S 28 25 15 1.421 109.9 -47.3 -0.721 31 H7O HO E 30 28 25 0.976 108.5 57.8 0.435 32 C8 CG M 28 25 15 1.517 113.3 -168.2 0.492 33 H8 H1 E 32 28 25 1.092 108.3 55.8 0.0 34 O8 OH S 32 28 25 1.421 109.9 -55.7 -0.739 35 H8O HO E 34 32 28 0.976 108.5 70.1 0.412 36 C9 CG M 32 28 25 1.517 113.3 -171.0 0.178 37 H9R H1 E 36 32 28 1.092 108.3 55.8 0.0 38 H9S H1 E 36 32 28 1.092 108.3 -55.8 0.0 39 O9 OH S 36 32 28 1.421 109.9 -170.3 -0.689 40 H9O HO E 39 36 32 0.976 108.5 -48.5 0.408 LOOP O5 C2 IMPROPER C2 O1A C1 O1B C5 CME N5 H5N CME N5 C5N O5N DONE 4-[5-N-Acetyl Alpha-D-Neuraminic Acid] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4sa.dat 4SA 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 C2 CY M 3 2 1 1.400 113.3 180.0 0.237 5 C1 C B 4 3 2 1.556 111.6 -56.2 0.789 6 O1A O2 E 5 4 3 1.230 120.0 90.0 -0.761 7 O1B O2 E 5 4 3 1.230 120.0 -90.0 -0.761 8 C3 CG M 4 3 2 1.524 107.4 -169.2 0.006 9 H3A HC E 8 4 3 1.105 108.8 -65.0 0.0 10 H3E HC E 8 4 3 1.105 110.0 60.2 0.0 11 C4 CG M 8 4 3 1.529 110.3 -169.2 0.332 12 H4 H1 E 11 8 4 1.101 109.0 -65.8 0.0 13 C5 CG 3 11 8 4 1.519 110.6 52.6 0.308 14 H5 H1 E 13 11 8 1.100 109.6 68.1 0.0 15 N5 N B 13 11 8 1.446 111.4 176.5 -0.629 16 H5N H E 15 13 11 1.000 119.9 34.6 0.280 17 C5N C B 15 13 11 1.320 124.9 -149.3 0.632 18 O5N O E 17 15 13 1.246 121.3 0.8 -0.593 19 CME CG 3 17 15 13 1.495 115.9 -178.9 -0.003 20 H1M HC E 19 17 15 1.090 104.4 115.3 0.0 21 H2M HC E 19 17 15 1.090 115.5 -141.7 0.0 22 H3M HC E 19 17 15 1.090 112.5 -29.3 0.0 23 C6 CG 3 13 11 8 1.528 110.1 -56.2 0.220 24 H6 H1 E 23 13 11 1.105 108.8 -65.6 0.0 25 O5 OS E 23 13 11 1.435 110.8 59.7 -0.403 26 C7 CG 3 23 13 11 1.517 113.3 -177.2 0.111 27 H7 H1 E 26 23 13 1.092 108.3 55.8 0.0 28 O7 OH S 26 23 13 1.421 109.9 -47.3 -0.721 29 H7O HO E 28 26 23 0.976 108.5 57.8 0.435 30 C8 CG 3 26 23 13 1.517 113.3 -168.2 0.492 31 H8 H1 E 30 26 23 1.092 108.3 55.8 0.0 32 O8 OH S 30 26 23 1.421 109.9 -55.7 -0.739 33 H8O HO E 32 30 26 0.976 108.5 70.1 0.412 34 C9 CG 3 30 26 23 1.517 113.3 -171.0 0.178 35 H9R H1 E 34 30 26 1.092 108.3 55.8 0.0 36 H9S H1 E 34 30 26 1.092 108.3 -55.8 0.0 37 O9 OH S 34 30 26 1.421 109.9 -170.3 -0.689 38 H9O HO E 37 34 30 0.976 108.5 -48.5 0.408 39 O4 OS M 11 8 4 1.421 109.9 173.3 -0.541 LOOP O5 C2 IMPROPER C2 O1A C1 O1B C5 CME N5 H5N CME N5 C5N O5N DONE 7-[5-N-Acetyl Alpha-D-Neuraminic Acid] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 7sa.dat 7SA 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 C2 CY M 3 2 1 1.400 113.3 180.0 0.237 5 C1 C B 4 3 2 1.556 111.6 -56.2 0.789 6 O1A O2 E 5 4 3 1.230 120.0 90.0 -0.761 7 O1B O2 E 5 4 3 1.230 120.0 -90.0 -0.761 8 C3 CG M 4 3 2 1.524 107.4 -169.2 0.006 9 H3A HC E 8 4 3 1.105 108.8 -65.0 0.0 10 H3E HC E 8 4 3 1.105 110.0 60.2 0.0 11 C4 CG M 8 4 3 1.529 110.3 -169.2 0.332 12 H4 H1 E 11 8 4 1.101 109.0 -65.8 0.0 13 O4 OH S 11 8 4 1.421 109.9 173.3 -0.762 14 H4O HO E 13 11 8 0.976 108.5 -172.5 0.415 15 C5 CG M 11 8 4 1.519 110.6 52.6 0.308 16 H5 H1 E 15 11 8 1.100 109.6 68.1 0.0 17 N5 N B 15 11 8 1.446 111.4 176.5 -0.629 18 H5N H E 17 15 11 1.000 119.9 34.6 0.280 19 C5N C B 17 15 11 1.320 124.9 -149.3 0.632 20 O5N O E 19 17 15 1.246 121.3 0.8 -0.593 21 CME CG 3 19 17 15 1.495 115.9 -178.9 -0.003 22 H1M HC E 21 19 17 1.090 104.4 115.3 0.0 23 H2M HC E 21 19 17 1.090 115.5 -141.7 0.0 24 H3M HC E 21 19 17 1.090 112.5 -29.3 0.0 25 C6 CG M 15 11 8 1.528 110.1 -56.2 0.220 26 H6 H1 E 25 15 11 1.105 108.8 -65.6 0.0 27 O5 OS E 25 15 11 1.435 110.8 59.7 -0.403 28 C7 CG M 25 15 11 1.517 113.3 -177.2 0.111 29 H7 H1 E 28 25 15 1.092 108.3 55.8 0.0 30 C8 CG 3 28 25 15 1.517 113.3 -168.2 0.492 31 H8 H1 E 30 28 25 1.092 108.3 55.8 0.0 32 O8 OH S 30 28 25 1.421 109.9 -55.7 -0.739 33 H8O HO E 32 30 28 0.976 108.5 70.1 0.412 34 C9 CG 3 30 28 25 1.517 113.3 -171.0 0.178 35 H9R H1 E 34 30 28 1.092 108.3 55.8 0.0 36 H9S H1 E 34 30 28 1.092 108.3 -55.8 0.0 37 O9 OH S 34 30 28 1.421 109.9 -170.3 -0.689 40 H9O HO E 37 34 30 0.976 108.5 -48.5 0.408 30 O7 OS M 28 25 15 1.421 109.9 -47.3 -0.480 LOOP O5 C2 IMPROPER C2 O1A C1 O1B C5 CME N5 H5N CME N5 C5N O5N DONE 8-[5-N-Acetyl Alpha-D-Neuraminic Acid] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 8sa.dat 8SA 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 C2 CY M 3 2 1 1.400 113.3 180.0 0.237 5 C1 C B 4 3 2 1.556 111.6 -56.2 0.789 6 O1A O2 E 5 4 3 1.230 120.0 90.0 -0.761 7 O1B O2 E 5 4 3 1.230 120.0 -90.0 -0.761 8 C3 CG M 4 3 2 1.524 107.4 -169.2 0.006 9 H3A HC E 8 4 3 1.105 108.8 -65.0 0.0 10 H3E HC E 8 4 3 1.105 110.0 60.2 0.0 11 C4 CG M 8 4 3 1.529 110.3 -169.2 0.332 12 H4 H1 E 11 8 4 1.101 109.0 -65.8 0.0 13 O4 OH S 11 8 4 1.421 109.9 173.3 -0.762 14 H4O HO E 13 11 8 0.976 108.5 -172.5 0.415 15 C5 CG M 11 8 4 1.519 110.6 52.6 0.308 16 H5 H1 E 15 11 8 1.100 109.6 68.1 0.0 17 N5 N B 15 11 8 1.446 111.4 176.5 -0.629 18 H5N H E 17 15 11 1.000 119.9 34.6 0.280 19 C5N C B 17 15 11 1.320 124.9 -149.3 0.632 20 O5N O E 19 17 15 1.246 121.3 0.8 -0.593 21 CME CG 3 19 17 15 1.495 115.9 -178.9 -0.003 22 H1M HC E 21 19 17 1.090 104.4 115.3 0.0 23 H2M HC E 21 19 17 1.090 115.5 -141.7 0.0 24 H3M HC E 21 19 17 1.090 112.5 -29.3 0.0 25 C6 CG M 15 11 8 1.528 110.1 -56.2 0.220 26 H6 H1 E 25 15 11 1.105 108.8 -65.6 0.0 27 O5 OS E 25 15 11 1.435 110.8 59.7 -0.403 28 C7 CG M 25 15 11 1.517 113.3 -177.2 0.111 29 H7 H1 E 28 25 15 1.092 108.3 55.8 0.0 30 O7 OH S 28 25 15 1.421 109.9 -47.3 -0.721 31 H7O HO E 30 28 25 0.976 108.5 57.8 0.435 32 C8 CG M 28 25 15 1.517 113.3 -168.2 0.492 33 H8 H1 E 32 28 25 1.092 108.3 55.8 0.0 34 C9 CG 3 32 28 25 1.517 113.3 -171.0 0.178 35 H9R H1 E 34 32 28 1.092 108.3 55.8 0.0 36 H9S H1 E 34 32 28 1.092 108.3 -55.8 0.0 37 O9 OH S 34 32 28 1.421 109.9 -170.3 -0.689 38 H9O HO E 37 34 32 0.976 108.5 -48.5 0.408 39 O8 OS M 32 28 25 1.421 109.9 -55.7 -0.521 LOOP O5 C2 IMPROPER C2 O1A C1 O1B C5 CME N5 H5N CME N5 C5N O5N DONE 9-[5-N-Acetyl Alpha-D-Neuraminic Acid] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 9sa.dat 9SA 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 C2 CY M 3 2 1 1.400 113.3 180.0 0.237 5 C1 C B 4 3 2 1.556 111.6 -56.2 0.789 6 O1A O2 E 5 4 3 1.230 120.0 90.0 -0.761 7 O1B O2 E 5 4 3 1.230 120.0 -90.0 -0.761 8 C3 CG M 4 3 2 1.524 107.4 -169.2 0.006 9 H3A HC E 8 4 3 1.105 108.8 -65.0 0.0 10 H3E HC E 8 4 3 1.105 110.0 60.2 0.0 11 C4 CG M 8 4 3 1.529 110.3 -169.2 0.332 12 H4 H1 E 11 8 4 1.101 109.0 -65.8 0.0 13 O4 OH S 11 8 4 1.421 109.9 173.3 -0.762 14 H4O HO E 13 11 8 0.976 108.5 -172.5 0.415 15 C5 CG M 11 8 4 1.519 110.6 52.6 0.308 16 H5 H1 E 15 11 8 1.100 109.6 68.1 0.0 17 N5 N B 15 11 8 1.446 111.4 176.5 -0.629 18 H5N H E 17 15 11 1.000 119.9 34.6 0.280 19 C5N C B 17 15 11 1.320 124.9 -149.3 0.632 20 O5N O E 19 17 15 1.246 121.3 0.8 -0.593 21 CME CG 3 19 17 15 1.495 115.9 -178.9 -0.003 22 H1M HC E 21 19 17 1.090 104.4 115.3 0.0 23 H2M HC E 21 19 17 1.090 115.5 -141.7 0.0 24 H3M HC E 21 19 17 1.090 112.5 -29.3 0.0 25 C6 CG M 15 11 8 1.528 110.1 -56.2 0.220 26 H6 H1 E 25 15 11 1.105 108.8 -65.6 0.0 27 O5 OS E 25 15 11 1.435 110.8 59.7 -0.403 28 C7 CG M 25 15 11 1.517 113.3 -177.2 0.111 29 H7 H1 E 28 25 15 1.092 108.3 55.8 0.0 30 O7 OH S 28 25 15 1.421 109.9 -47.3 -0.721 31 H7O HO E 30 28 25 0.976 108.5 57.8 0.435 32 C8 CG M 28 25 15 1.517 113.3 -168.2 0.492 33 H8 H1 E 32 28 25 1.092 108.3 55.8 0.0 34 O8 OH S 32 28 25 1.421 109.9 -55.7 -0.739 35 H8O HO E 34 32 28 0.976 108.5 70.1 0.412 36 C9 CG M 32 28 25 1.517 113.3 -171.0 0.178 37 H9R H1 E 36 32 28 1.092 108.3 55.8 0.0 38 H9S H1 E 36 32 28 1.092 108.3 -55.8 0.0 39 O9 OS M 36 32 28 1.421 109.9 -170.3 -0.475 LOOP O5 C2 IMPROPER C2 O1A C1 O1B C5 CME N5 H5N CME N5 C5N O5N DONE [ACETAMIDO-BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1yb.dat 1YB 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 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.289 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.689 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.302 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.716 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.436 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.180 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.681 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.423 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.480 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0 24 N2 N B 22 18 14 1.415 109.5 -174.5 -0.722 25 H2N H E 24 22 18 0.957 110.0 95.4 0.300 26 C2N C B 24 22 18 1.320 124.9 -96.5 0.648 27 O2N O E 26 24 22 1.246 121.3 -5.3 -0.576 28 CME CG 3 26 24 22 1.495 115.9 178.4 0.034 29 H1M HC E 28 26 24 1.090 104.4 -115.3 0.0 30 H2M HC E 28 26 24 1.090 115.5 141.7 0.0 31 H3M HC E 28 26 24 1.090 112.5 29.3 0.0 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4,6-[ACETAMIDO-BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346yb.dat QYB 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 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.289 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.459 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.302 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OS E 13 7 6 1.430 107.9 -174.0 -0.474 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.180 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 C2 CG B 16 13 7 1.529 110.6 52.8 0.480 19 H2 H1 E 18 16 13 1.105 104.4 63.4 0.0 20 N2 N B 18 16 13 1.415 109.5 -174.5 -0.722 21 H2N H E 20 18 16 0.957 110.0 95.4 0.300 22 C2N C B 20 18 16 1.320 124.9 -96.5 0.648 23 O2N O E 22 20 18 1.246 121.3 -5.3 -0.576 24 CME CG 3 22 20 18 1.495 115.9 178.4 0.034 25 H1M HC E 24 22 20 1.090 104.4 -115.3 0.0 26 H2M HC E 24 22 20 1.090 115.5 141.7 0.0 27 H3M HC E 24 22 20 1.090 112.5 29.3 0.0 28 O3 OS M 16 13 7 1.421 108.7 173.5 -0.452 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4-[ACETAMIDO-BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34yb.dat WYB 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 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.289 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.689 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.302 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OS E 14 7 6 1.430 107.9 -174.0 -0.474 17 C3 CG M 14 7 6 1.519 110.1 -54.4 0.180 18 H3 H1 E 17 14 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 14 7 1.529 110.6 52.8 0.480 20 H2 H1 E 19 17 14 1.105 104.4 63.4 0.0 21 N2 N B 19 17 14 1.415 109.5 -174.5 -0.722 22 H2N H E 21 19 17 0.957 110.0 95.4 0.300 23 C2N C B 21 19 17 1.320 124.9 -96.5 0.648 24 O2N O E 23 21 19 1.246 121.3 -5.3 -0.576 25 CME CG 3 23 21 19 1.495 115.9 178.4 0.034 26 H1M HC E 25 23 21 1.090 104.4 -115.3 0.0 27 H2M HC E 25 23 21 1.090 115.5 141.7 0.0 28 H3M HC E 25 23 21 1.090 112.5 29.3 0.0 29 O3 OS M 17 14 7 1.421 108.7 173.5 -0.452 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,6-[ACETAMIDO-BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36yb.dat VYB 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 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.289 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.459 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.302 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OH S 13 7 6 1.430 107.9 -174.0 -0.716 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.436 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.180 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 13 7 1.529 110.6 52.8 0.480 20 H2 H1 E 19 17 13 1.105 104.4 63.4 0.0 21 N2 N B 19 17 13 1.415 109.5 -174.5 -0.722 22 H2N H E 21 19 17 0.957 110.0 95.4 0.300 23 C2N C B 21 19 17 1.320 124.9 -96.5 0.648 24 O2N O E 23 21 19 1.246 121.3 -5.3 -0.576 25 CME CG 3 23 21 19 1.495 115.9 178.4 0.034 26 H1M HC E 25 23 21 1.090 104.4 -115.3 0.0 27 H2M HC E 25 23 21 1.090 115.5 141.7 0.0 28 H3M HC E 25 23 21 1.090 112.5 29.3 0.0 29 O3 OS M 17 13 7 1.421 108.7 173.5 -0.452 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3-[ACETAMIDO-BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3yb.dat 3YB 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 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.289 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.689 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.302 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.716 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.436 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.180 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.480 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0 22 N2 N B 20 18 14 1.415 109.5 -174.5 -0.722 23 H2N H E 22 20 18 0.957 110.0 95.4 0.300 24 C2N C B 22 20 18 1.320 124.9 -96.5 0.648 25 O2N O E 24 22 20 1.246 121.3 -5.3 -0.576 26 CME CG 3 24 22 20 1.495 115.9 178.4 0.034 27 H1M HC E 26 24 22 1.090 104.4 -115.3 0.0 28 H2M HC E 26 24 22 1.090 115.5 141.7 0.0 29 H3M HC E 26 24 22 1.090 112.5 29.3 0.0 30 O3 OS M 18 14 7 1.421 108.7 173.5 -0.452 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4,6-[ACETAMIDO-BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46yb.dat UYB 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 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.289 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OS E 9 7 6 1.413 112.7 65.2 -0.459 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.302 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 C3 CG 3 13 7 6 1.519 110.1 -54.4 0.180 16 H3 H1 E 15 13 7 1.101 108.4 -66.7 0.0 17 O3 OH S 15 13 7 1.421 108.7 173.5 -0.681 18 H3O HO E 17 15 13 0.976 108.5 51.3 0.423 19 C2 CG B 15 13 7 1.529 110.6 52.8 0.480 20 H2 H1 E 19 15 13 1.105 104.4 63.4 0.0 21 N2 N B 19 15 13 1.415 109.5 -174.5 -0.722 22 H2N H E 21 19 15 0.957 110.0 95.4 0.300 23 C2N C B 21 19 15 1.320 124.9 -96.5 0.648 24 O2N O E 23 21 19 1.246 121.3 -5.3 -0.576 25 CME CG 3 23 21 19 1.495 115.9 178.4 0.034 26 H1M HC E 25 23 21 1.090 104.4 -115.3 0.0 27 H2M HC E 25 23 21 1.090 115.5 141.7 0.0 28 H3M HC E 25 23 21 1.090 112.5 29.3 0.0 29 O4 OS M 13 7 6 1.430 107.9 -174.0 -0.474 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4-[ACETAMIDO-BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4yb.dat 4YB 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 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.289 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.689 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.424 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.302 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.180 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0 18 O3 OH S 16 14 7 1.421 108.7 173.5 -0.681 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.423 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.480 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0 22 N2 N B 20 16 14 1.415 109.5 -174.5 -0.722 23 H2N H E 22 20 16 0.957 110.0 95.4 0.300 24 C2N C B 22 20 16 1.320 124.9 -96.5 0.648 25 O2N O E 24 22 20 1.246 121.3 -5.3 -0.576 26 CME CG 3 24 22 20 1.495 115.9 178.4 0.034 27 H1M HC E 26 24 22 1.090 104.4 -115.3 0.0 28 H2M HC E 26 24 22 1.090 115.5 141.7 0.0 29 H3M HC E 26 24 22 1.090 112.5 29.3 0.0 30 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.474 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 6-[ACETAMIDO-BETA-D-GLUCO-] non-terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6yb.dat 6YB 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 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C4 CG 3 7 6 4 1.528 110.8 59.1 0.302 10 H4 H1 E 9 7 6 1.100 109.8 66.4 0.0 11 O4 OH S 9 7 6 1.430 107.9 -174.0 -0.716 12 H4O HO E 11 9 7 0.958 109.2 -139.6 0.436 13 C3 CG 3 9 7 6 1.519 110.1 -54.4 0.180 14 H3 H1 E 13 9 7 1.101 108.4 -66.7 0.0 15 O3 OH S 13 9 7 1.421 108.7 173.5 -0.681 16 H3O HO E 15 13 9 0.976 108.5 51.3 0.423 17 C2 CG B 13 9 7 1.529 110.6 52.8 0.480 18 H2 H1 E 17 13 9 1.105 104.4 63.4 0.0 19 N2 N B 17 13 9 1.415 109.5 -174.5 -0.722 20 H2N H E 19 17 13 0.957 110.0 95.4 0.300 21 C2N C B 19 17 13 1.320 124.9 -96.5 0.648 22 O2N O E 21 19 17 1.246 121.3 -5.3 -0.576 23 CME CG 3 21 19 17 1.495 115.9 178.4 0.034 24 H1M HC E 23 21 19 1.090 104.4 -115.3 0.0 25 H2M HC E 23 21 19 1.090 115.5 141.7 0.0 26 H3M HC E 23 21 19 1.090 112.5 29.3 0.0 27 C6 CG M 7 6 4 1.517 106.6 -177.2 0.289 28 H61 H1 E 28 7 6 1.092 108.3 -178.0 0.0 29 H62 H1 E 28 7 6 1.093 108.8 -59.0 0.0 30 O6 OS M 28 7 6 1.413 112.7 65.2 -0.459 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE O-Methyl RESP 0.010 HF/6-31G*//HF/6-31G* 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 0.0 0.0 0.0 4 H1 H1 M 3 2 1 1.000 90.0 180.0 0.0 5 CH3 CG M 4 3 2 1.085 109.5 180.0 0.264 6 H2 H1 E 5 4 3 1.085 111.4 60.0 0.0 7 H3 H1 E 5 4 3 1.085 111.4 -60.0 0.0 8 O OS M 5 4 3 1.399 107.0 180.0 -0.458 DONE Deprotonated Asparagine for N-Linking to Sugars nln.dat NLN INT 0 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 0.000 0.000 0.0 2 DUMM DU M 1 0 -1 1.449 0.000 0.000 0.0 3 DUMM DU M 2 1 0 1.522 111.100 0.000 0.0 4 N N M 3 2 1 1.335 116.600 180.000 -0.418 5 H H E 4 3 2 1.010 119.800 0.000 0.272 6 CA CT M 4 3 2 1.449 121.900 180.000 0.014 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.105 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.015 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.0 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.0 11 CG C B 8 6 4 1.522 111.100 180.000 0.614 12 OD1 O E 11 8 6 1.229 120.500 0.000 -0.573 13 ND2 N S 11 8 6 1.335 116.600 180.000 -0.542 14 HD21 H E 13 11 8 1.010 119.800 180.000 0.290 15 C C M 6 4 3 1.522 111.100 180.000 0.597 16 O O E 15 6 4 1.229 120.500 0.000 -0.568 IMPROPER -M CA N H CA +M C O CB ND2 CG OD1 DONE STOP