@MOLECULE [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2r,3s,4s)-5-[(4as,10ar)-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate 53 60 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 2.2284 4.0381 -0.9073 P.3 1 UNL1 0.3726 2 O 2.9081 4.8288 0.0975 O.3 1 UNL1 -0.2524 3 O 2.4108 3.7580 -2.3139 O.2 1 UNL1 -0.1848 4 O 2.3476 2.3987 -0.2251 O.3 1 UNL1 -0.1182 5 C 3.2658 1.7345 0.1324 C.3 1 UNL1 0.4266 6 C 4.6461 1.6369 0.3415 C.2 1 UNL1 -0.3145 7 O 5.0195 0.4490 0.9550 O.2 1 UNL1 -0.1064 8 C 5.5378 2.6188 0.0931 C.1 1 UNL1 0.5256 9 O 6.2581 3.4713 -0.1714 O.2 1 UNL1 -0.1003 10 C 7.0684 0.4659 -0.3112 C.2 1 UNL1 0.1518 11 O 8.1315 0.3731 -0.7609 O.2 1 UNL1 -0.1474 12 C 5.9666 -0.2749 0.2665 C.2 1 UNL1 0.2479 13 N 5.9186 -1.5658 0.1839 N.2 1 UNL1 -0.3380 14 C 7.1045 -4.9687 0.0153 C.1 1 UNL1 0.4190 15 N 6.0502 -4.4168 0.0931 N.1 1 UNL1 -0.5261 16 C 4.8762 -3.7509 0.2132 C.3 1 UNL1 0.1484 17 C 3.6107 -4.4990 0.1077 C.2 1 UNL1 0.2220 18 N 3.5923 -5.7740 -0.1119 N.2 1 UNL1 -0.1559 19 N 2.3949 -3.7533 0.2333 N.pl3 1 UNL1 -0.4116 20 C 2.5056 -2.4049 0.7638 C.2 1 UNL1 0.2734 21 N 3.6396 -1.7436 0.8257 N.2 1 UNL1 -0.4007 22 C 4.8143 -2.3493 0.4376 C.2 1 UNL1 0.2300 23 N -5.7126 -0.8481 -0.1137 N.2 1 UNL1 -0.6096 24 C -6.8212 -1.0479 -1.0090 C.1 1 UNL1 0.6535 25 O -7.5993 -0.1707 -1.2484 O.2 1 UNL1 -0.3338 26 N -6.9113 -2.3819 -1.4554 N.am 1 UNL1 -0.3814 27 C -5.7718 -3.1032 -1.9067 C.2 1 UNL1 0.5528 28 O -5.8157 -3.8166 -2.8669 O.2 1 UNL1 -0.3093 29 C -4.6069 -2.8589 -1.0123 C.ar 1 UNL1 -0.2555 30 N -3.5199 -3.6117 -1.1096 N.ar 1 UNL1 -0.0781 31 C -2.4479 -3.2763 -0.3938 C.ar 1 UNL1 -0.1023 32 C -1.1994 -3.8921 -0.4759 C.ar 1 UNL1 0.2751 33 C 0.0078 -3.5596 0.0118 C.ar 1 UNL1 -0.3635 34 C 1.2162 -4.3314 -0.1712 C.3 1 UNL1 0.3000 35 C 0.0241 -2.2884 0.7919 C.ar 1 UNL1 -0.0364 36 C 1.2608 -1.8643 1.0841 C.2 1 UNL1 -0.0055 37 C -1.2321 -1.7429 0.9990 C.ar 1 UNL1 0.0442 38 C -2.4260 -2.0978 0.5259 C.ar 1 UNL1 0.0085 39 N -3.6556 -1.4351 0.7988 N.ar 1 UNL1 -0.1098 40 C -4.7372 -1.7124 -0.1341 C.ar 1 UNL1 0.3545 41 C -3.7774 -0.6424 1.8086 C.3 1 UNL1 -0.0415 42 C -4.8755 0.1499 2.2691 C.2 1 UNL1 0.3857 43 O -5.6268 -0.0528 3.1867 O.2 1 UNL1 -0.3274 44 C -4.8150 1.5003 1.6136 C.ar 1 UNL1 0.2139 45 O -5.8613 2.3358 1.4090 O.2 1 UNL1 0.1040 46 C -3.8926 2.3305 0.9916 C.ar 1 UNL1 -0.3325 47 O -4.9261 3.2921 0.7222 O.2 1 UNL1 -0.0075 48 C -2.5817 2.4297 0.6537 C.3 1 UNL1 0.3806 49 O -1.5409 2.8554 0.2744 O.3 1 UNL1 0.1762 50 P -0.8164 4.2304 -0.3501 P.3 1 UNL1 0.3458 51 O -1.5184 5.2733 -1.3416 O.3 1 UNL1 -0.0708 52 O -1.2036 5.7076 0.1317 O.3 1 UNL1 -0.0951 53 O 0.6684 4.0165 -0.6251 O.3 1 UNL1 -0.2958 @BOND 1 28 27 2 2 3 1 2 3 27 26 am 4 27 29 1 5 26 24 am 6 51 50 1 7 51 52 1 8 25 24 2 9 30 29 ar 10 30 31 ar 11 29 40 ar 12 24 23 2 13 1 53 1 14 1 4 1 15 1 2 1 16 11 10 2 17 53 50 1 18 32 31 ar 19 32 33 ar 20 31 38 ar 21 50 52 1 22 50 49 1 23 10 12 1 24 4 5 1 25 9 8 2 26 34 33 1 27 34 19 1 28 40 23 1 29 40 39 ar 30 18 17 2 31 33 35 ar 32 14 15 3 33 15 16 1 34 8 6 2 35 17 16 1 36 17 19 1 37 5 6 1 38 13 12 2 39 13 22 2 40 16 22 1 41 19 20 1 42 12 7 1 43 49 48 1 44 6 7 1 45 22 21 1 46 38 39 ar 47 38 37 ar 48 48 46 1 49 47 46 ar 50 47 45 ar 51 20 21 2 52 20 36 1 53 35 37 ar 54 35 36 2 55 39 41 1 56 46 44 ar 57 45 44 ar 58 44 42 1 59 41 42 1 60 42 43 2