1 1 2 Alpha-D-Glucosamine 0YN INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.000 0.000 0.0000 2 DUMM DU M 1 0 -1 1.449 0.000 0.000 0.0000 3 DUMM DU M 2 1 0 1.522 111.100 0.000 0.0000 4 C1 Cg M 3 2 1 1.388 115.295 -64.277 0.3450 5 H1 H2 E 4 3 2 1.084 109.999 -49.072 0.0000 6 O5 Os E 4 3 2 1.391 112.070 67.910 -0.4770 7 C2 Cg M 4 3 2 1.528 107.801 -169.411 0.4170 8 H2 H1 E 7 4 3 1.084 107.322 174.829 0.0000 9 N2 N B 7 4 3 1.432 112.715 56.414 -1.0240 10 H2A H E 9 7 4 0.991 120.269 -61.776 0.3720 11 H2B H E 9 7 4 0.991 120.544 118.149 0.3720 12 C3 Cg M 7 4 3 1.529 109.215 -69.355 0.1840 13 H3 H1 E 12 7 4 1.088 109.295 65.468 0.0000 14 O3 Oh S 12 7 4 1.404 111.312 -173.132 -0.7000 15 H3O Ho E 14 12 7 0.949 107.869 -52.581 0.4150 16 C4 Cg M 12 7 4 1.517 110.451 -54.088 0.3340 17 H4 H1 E 16 12 7 1.084 108.735 -64.461 0.0000 18 O4 Oh S 16 12 7 1.402 111.001 173.727 -0.7160 19 H4O Ho E 18 16 12 0.949 107.913 54.469 0.4450 20 C5 Cg M 16 12 7 1.526 109.883 54.679 0.2430 21 H5 H1 E 20 16 12 1.086 108.317 66.247 0.0000 22 C6 Cg M 20 16 12 1.515 113.127 -174.629 0.2520 23 H6A H E 22 20 16 1.086 108.283 177.684 0.0000 24 H6B H1 E 22 20 16 1.08 108.199 -64.694 0.0000 25 O6 Oh M 22 20 16 1.402 109.685 56.655 -0.7120 26 H6O Ho E 25 22 20 0.946 109.383 -173.213 0.4440 LOOP C5 O5 IMPROPER C2 N2 H2A H2B DONE Beta-D-Glucosamine 0Yn INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.000 0.00 0.0000 2 DUMM DU M 1 0 -1 0.500 0.000 0.00 0.0000 3 DUMM DU M 2 1 0 1.296 74.264 0.00 0.0000 4 C1 Cg M 3 2 1 11.736 99.669 -174.35 0.4220 5 H1 H2 E 4 3 2 1.084 96.690 3.34 0.0000 6 C2 Cg M 4 3 2 1.528 112.757 118.67 0.3740 7 H2 H1 E 6 4 3 1.084 107.296 -52.04 0.0000 8 N2 Ng B 6 4 3 1.432 112.723 -170.51 -1.0900 9 H2B H E 8 6 4 0.990 121.526 118.17 0.3920 10 H2A H E 8 6 4 0.991 120.261 -61.79 0.3920 11 C3 Cg M 6 4 3 1.529 109.178 63.70 0.2230 12 H3 H1 E 11 6 4 1.088 109.278 65.54 0.0000 13 O3 Oh S 11 6 4 1.404 111.302 -173.10 -0.6830 14 H3O Ho E 13 11 6 0.949 107.861 -52.57 0.4210 15 C4 Cg M 11 6 4 1.517 110.492 -54.08 0.2790 16 H4 H1 E 15 11 6 1.084 108.724 -64.42 0.0000 17 C5 Cg 3 15 11 6 1.526 109.889 54.69 0.2470 18 H5 H1 E 17 15 11 1.086 108.288 66.27 0.0000 19 C6 Cg 3 17 15 11 1.515 113.134 -174.63 0.2790 20 H6B H1 E 19 17 15 1.084 108.159 -64.76 0.0000 21 H6A H1 E 19 17 15 1.086 108.210 177.68 0.0000 22 O6 Oh S 19 17 15 1.402 109.686 56.62 -0.6800 23 H6O Ho E 22 19 17 0.946 109.346 -173.32 0.4140 24 O5 Os E 17 15 11 1.412 110.299 -54.02 -0.5280 25 O4 Oh M 15 11 6 1.401 111.022 173.71 -0.6980 26 H4O Ho E 25 15 11 0.950 107.906 54.52 0.4300 LOOP O5 C1 DONE Protonated Alpha-D-Glucosamine 0YNP INT 0 CORRECT OMIT DU BEG 1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 Cg M 3 2 1 1.390 109.2 -178.5 0.5290 5 H1 H2 E 4 3 2 1.090 99.8 -58.1 0.0000 6 C2 Cg M 4 3 2 1.534 108.4 -170.8 0.1800 7 H2 H1 E 6 4 3 1.090 107.9 173.1 0.0000 8 N2 N3 3 6 4 3 1.457 111.1 54.0 -0.0850 9 H1N H E 8 6 4 1.190 111.0 -59.2 0.2310 10 H2N H E 8 6 4 1.190 111.0 140.9 0.2310 11 H3N H E 8 6 4 1.190 111.0 -9.6 0.2310 12 C3 Cg M 6 4 3 1.530 110.1 -68.5 0.2120 13 H3 H1 E 12 6 4 1.090 105.9 65.7 0.0000 14 O3 Oh S 12 6 4 1.430 109.7 -174.9 -0.6410 15 H3O Ho E 14 12 6 0.950 109.2 -118.3 0.4360 16 C4 Cg M 12 6 4 1.521 110.9 -54.6 0.2570 17 H4 H1 E 16 12 6 1.090 108.2 -62.9 0.0000 18 O4 Oh S 16 12 6 1.435 110.1 175.4 -0.6960 19 H4O Ho E 18 16 12 0.949 112.0 43.3 0.4570 20 C5 Cg M 16 12 6 1.528 108.7 56.8 0.3450 21 H5 H1 E 20 16 12 1.090 110.7 59.8 0.0000 22 O5 Os E 20 16 12 1.448 108.4 -58.4 -0.5470 23 C6 Cg 3 20 16 12 1.514 114.7 -177.5 0.2940 24 H61 H1 E 23 20 16 1.090 107.4 179.3 0.0000 25 H62 H1 E 23 20 16 1.090 107.3 -62.6 0.0000 26 O6 Oh S 23 20 16 1.416 110.4 59.4 -0.6710 27 H6O Ho E 26 23 20 0.950 103.2 -159.6 0.4310 LOOP O5 C1 IMPROPER DONE Protonated Beta-D-Glucosamine 0YnP INT 0 CORRECT OMIT DU BEG 1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 Cg M 3 2 1 1.400 113.3 180.0 0.4580 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 Os M 4 3 2 1.412 112.9 -68.7 -0.4070 7 C5 Cg M 6 4 3 1.435 114.3 -179.7 0.1510 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 Cg 3 7 6 4 1.517 106.6 -177.2 0.3300 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 Oh S 9 7 6 1.413 112.7 65.2 -0.6740 13 H6O Ho E 12 9 7 0.955 108.1 -58.1 0.4360 14 C4 Cg M 7 6 4 1.528 110.8 59.1 0.3260 15 H4 H1 E 14 7 6 1.100 107.9 66.4 0.0000 16 O4 Oh S 14 7 6 1.430 109.8 -174.0 -0.6630 17 H4O Ho E 16 14 7 0.958 109.2 -139.6 0.4390 18 C3 Cg M 14 7 6 1.519 110.1 -54.4 0.1230 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 O3 Oh S 18 14 7 1.421 108.7 173.5 -0.6410 21 H3O Ho E 20 18 14 0.976 108.5 51.3 0.4480 22 C2 Cg M 18 14 7 1.529 110.6 52.8 0.2670 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0000 24 N2 N3 3 22 18 14 1.415 109.5 -174.5 -0.1400 25 H1N H E 24 22 18 1.011 111.0 -180.0 0.2470 26 H2N H E 24 22 18 1.011 111.0 -60.0 0.2470 27 H3N H E 24 22 18 1.011 111.0 60.0 0.2470 LOOP C2 C1 IMPROPER DONE STOP