| @<TRIPOS>MOLECULE | |
| 1a5u_ATP_G_1 | |
| 31 33 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 P 58.5920 244.7070 27.4230 P.3 1 UNL1 0.2189 | |
| 2 P 56.0400 245.3690 26.4660 P.3 1 UNL1 0.2277 | |
| 3 P 55.8670 243.0900 24.8590 P.3 1 UNL1 0.5373 | |
| 4 C 58.4000 246.2830 29.4990 C.3 1 UNL1 0.1813 | |
| 5 O 59.2520 245.7230 28.5530 O.3 1 UNL1 -0.3112 | |
| 6 C 58.4920 247.8050 29.3820 C.3 1 UNL1 0.1822 | |
| 7 O 59.8780 248.1730 29.4020 O.3 1 UNL1 -0.3133 | |
| 8 C 57.9970 248.3680 28.0830 C.3 1 UNL1 0.2185 | |
| 9 O 56.5730 248.4700 28.0580 O.3 1 UNL1 -0.2174 | |
| 10 C 58.7200 249.6560 28.0730 C.3 1 UNL1 0.2573 | |
| 11 O 58.0130 250.6280 28.8560 O.3 1 UNL1 -0.2130 | |
| 12 C 60.0450 249.3060 28.6720 C.3 1 UNL1 0.3227 | |
| 13 N 63.0820 251.4970 25.4060 N.2 1 UNL1 0.0233 | |
| 14 O 57.9140 243.5550 28.1820 O.3 1 UNL1 -0.4371 | |
| 15 O 55.4970 246.7340 26.2500 O.2 1 UNL1 -0.5168 | |
| 16 O 56.5690 242.3590 25.8780 O.3 1 UNL1 -0.1143 | |
| 17 C 62.2880 251.9630 26.4220 C.2 1 UNL1 0.4723 | |
| 18 O 59.7440 244.2740 26.6570 O.2 1 UNL1 -0.5170 | |
| 19 O 55.5310 244.7710 27.7220 O.3 1 UNL1 -0.4368 | |
| 20 O 54.5440 242.4490 24.6410 O.3 1 UNL1 -0.1143 | |
| 21 N 61.5400 251.2930 27.2530 N.2 1 UNL1 0.0157 | |
| 22 O 57.6040 245.3910 26.4960 O.3 1 UNL1 -0.2700 | |
| 23 O 55.5840 244.6020 25.3220 O.3 1 UNL1 -0.2258 | |
| 24 O 56.6580 243.0260 23.7210 O.2 1 UNL1 -0.2221 | |
| 25 C 61.6330 249.9850 27.0110 C.2 1 UNL1 0.3612 | |
| 26 C 62.3660 249.3530 26.0220 C.2 1 UNL1 0.2581 | |
| 27 C 63.1150 250.1820 25.1420 C.2 1 UNL1 0.4441 | |
| 28 N 63.9090 249.8080 24.1230 N.pl3 1 UNL1 0.2185 | |
| 29 N 62.2030 247.9950 26.1130 N.2 1 UNL1 -0.1898 | |
| 30 C 61.3440 247.8440 27.1300 C.2 1 UNL1 0.2844 | |
| 31 N 60.9760 249.0290 27.6700 N.pl3 1 UNL1 -0.1246 | |
| @<TRIPOS>BOND | |
| 1 24 3 2 | |
| 2 28 27 1 | |
| 3 20 3 1 | |
| 4 3 23 1 | |
| 5 3 16 1 | |
| 6 27 13 2 | |
| 7 27 26 1 | |
| 8 23 2 1 | |
| 9 13 17 1 | |
| 10 26 29 1 | |
| 11 26 25 2 | |
| 12 29 30 2 | |
| 13 15 2 2 | |
| 14 17 21 2 | |
| 15 2 22 1 | |
| 16 2 19 1 | |
| 17 22 1 1 | |
| 18 18 1 2 | |
| 19 25 21 1 | |
| 20 25 31 1 | |
| 21 30 31 1 | |
| 22 1 14 1 | |
| 23 1 5 1 | |
| 24 31 12 1 | |
| 25 9 8 1 | |
| 26 10 8 1 | |
| 27 10 12 1 | |
| 28 10 11 1 | |
| 29 8 6 1 | |
| 30 5 4 1 | |
| 31 12 7 1 | |
| 32 6 7 1 | |
| 33 6 4 1 | |