0 0 2 2-ACETAMIDO-B-D-GLUCO- terminal for N-linkages hf/6-31g* esp nn.dat NN INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 0 0 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 0 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.447 109.5 0.0 0.0 4 C1 EC M 3 2 1 1.388 117.1 180.0 0.6662 5 H1 HC E 4 3 2 1.102 110.0 0.0 -0.0274 6 C2 CT M 4 3 2 1.522 109.6 122.2 0.1307 7 H2 HC E 6 4 3 1.105 110.2 51.9 0.0843 8 N2 N B 6 4 3 1.446 111.4 -66.6 -0.7586 9 H2N H E 8 6 4 1.000 119.9 -58.2 0.3338 10 C2N C B 8 6 4 1.320 124.9 113.7 0.8466 11 O2N O E 10 8 6 1.246 121.3 -5.3 -0.6437 12 CME CT 3 10 8 6 1.495 115.9 178.4 -0.4681 13 H1M HC E 12 10 8 1.090 104.4 -115.3 0.1269 14 H2M HC E 12 10 8 1.090 115.5 141.7 0.1387 15 H3M HC E 12 10 8 1.090 112.5 29.3 0.1251 16 C3 CT M 6 4 3 1.529 110.9 169.8 0.1523 17 H3 HC E 16 6 4 1.101 105.4 67.5 0.0422 18 O3 OH S 16 6 4 1.421 108.0 -171.5 -0.7311 19 H3O HO E 18 16 6 0.976 109.4 -152.1 0.4509 20 C4 CT M 16 6 4 1.519 110.6 -48.2 0.4152 21 H4 HC E 20 16 6 1.100 109.6 -66.1 0.0075 22 O4 OH S 20 16 6 1.430 109.6 172.0 -0.7345 23 H4O HO E 22 20 16 0.976 109.4 -152.1 0.4682 24 C5 CT M 20 16 6 1.528 110.1 50.9 0.2569 25 H5 HC E 24 20 16 1.105 108.8 62.7 -0.0149 26 OR OS E 24 20 16 1.435 110.8 -58.6 -0.6452 27 C6 CT M 24 20 16 1.517 113.3 -178.1 0.3301 28 H61 HC E 27 24 20 1.092 108.3 -179.2 0.0004 29 H62 HC E 27 24 20 1.093 108.8 -69.5 -0.0129 30 O6 OH M 27 24 20 1.413 112.7 52.6 -0.7582 31 H6O HO E 30 27 24 0.955 108.1 -178.6 0.4573 LOOP OR C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE STOP