0 0 2 2-[ALPHA-D-MANNO-] non-terminal residue, hf/6-31g* esp 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 AC M 3 2 1 1.400 113.9 180.0 0.2726 5 H1 HC E 4 3 2 1.102 110.7 -56.2 0.1264 6 C2 CT M 4 3 2 1.524 107.4 -177.7 0.1749 7 H2 HC E 6 4 3 1.105 108.8 52.1 0.0334 8 C3 CT 3 6 4 3 1.529 110.3 -67.6 0.0935 9 H3 HC E 8 6 4 1.101 109.0 65.8 0.0537 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.7495 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4599 12 C4 CT 3 8 6 4 1.519 110.6 -53.3 0.7630 13 H4 HC E 12 8 6 1.100 109.6 -68.1 -0.0477 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.8245 15 H4O HO E 14 12 9 0.958 109.2 115.2 0.4604 16 C5 CT 3 12 8 6 1.528 110.1 52.8 0.0420 17 H5 HC E 16 12 8 1.105 108.8 65.6 0.0463 18 OR OS E 16 12 8 1.435 110.8 -54.4 -0.4822 19 C6 CT 3 16 12 8 1.517 113.3 -174.2 0.2410 20 H61 HC E 19 16 12 1.092 108.3 -57.1 0.0209 21 H62 HC E 19 16 12 1.093 108.8 54.9 0.0179 22 O6 OH S 19 16 12 1.413 112.7 179.3 -0.7085 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4436 24 O2 OG M 6 4 3 1.415 106.3 171.5 -0.4371 LOOP OR C1 DONE STOP