0 0 2 B-D-GLUCOPYRANOSE terminal ESP hf/6-31G* gb.dat GB 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 EC M 3 2 1 1.400 113.3 180.0 0.0092 5 H1 HC E 4 3 2 1.102 111.6 56.2 -0.0049 6 C2 CT M 4 3 2 1.524 107.4 169.2 0.5040 7 H2 HC E 6 4 3 1.105 108.8 65.0 -0.0061 8 O2 OH S 6 4 3 1.415 110.0 -60.2 -0.6030 9 H2O HO E 8 6 4 0.957 110.0 89.2 0.4208 10 C3 CT M 6 4 3 1.529 110.3 178.9 0.2195 11 H3 HC E 10 6 4 1.101 109.0 65.8 0.1041 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.7441 13 H3O HO E 12 10 6 0.976 108.5 172.5 0.4612 14 C4 CT M 10 6 4 1.519 110.6 -53.3 0.0529 15 H4 HC E 14 10 6 1.100 109.6 -68.1 0.0633 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.6789 17 H4O HO E 16 14 10 0.958 109.2 100.5 0.4366 18 C5 CT M 14 10 6 1.528 110.1 52.8 0.1426 19 H5 HC E 18 14 10 1.105 108.8 65.6 0.0611 20 OR OS E 18 14 10 1.435 110.8 -54.4 -0.3356 21 C6 CT M 18 14 10 1.517 113.3 -174.2 0.3668 22 H61 HC E 21 18 14 1.092 108.3 -55.8 -0.0450 23 H62 HC E 21 18 14 1.093 108.8 63.2 0.0405 24 O6 OH M 21 18 14 1.413 112.7 -172.6 -0.7110 25 H6O HO E 24 21 18 0.955 108.1 -58.1 0.4260 LOOP OR C1 DONE STOP