| @<TRIPOS>MOLECULE | |
| 1a5u_ATP_A_1 | |
| 31 33 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 P 11.1870 62.6180 14.5350 P.3 1 UNL1 0.2189 | |
| 2 P 12.3360 62.7050 11.8730 P.3 1 UNL1 0.2277 | |
| 3 P 10.5030 64.9780 11.3110 P.3 1 UNL1 0.5373 | |
| 4 C 13.4160 61.4190 15.3400 C.3 1 UNL1 0.1813 | |
| 5 O 11.9900 61.5330 15.5420 O.3 1 UNL1 -0.3112 | |
| 6 C 13.7950 59.9840 15.0860 C.3 1 UNL1 0.1822 | |
| 7 O 13.1400 59.1730 16.0920 O.3 1 UNL1 -0.3133 | |
| 8 C 13.3380 59.3900 13.7610 C.3 1 UNL1 0.2185 | |
| 9 O 14.2230 59.7610 12.6930 O.3 1 UNL1 -0.2174 | |
| 10 C 13.3440 57.9070 14.1480 C.3 1 UNL1 0.2573 | |
| 11 O 14.7050 57.4090 14.2250 O.3 1 UNL1 -0.2130 | |
| 12 C 12.7610 57.9640 15.5540 C.3 1 UNL1 0.3227 | |
| 13 N 8.9600 54.5270 15.3070 N.2 1 UNL1 0.0233 | |
| 14 O 11.8510 63.9190 14.7800 O.2 1 UNL1 -0.5170 | |
| 15 O 12.8190 61.6500 10.9700 O.2 1 UNL1 -0.5168 | |
| 16 O 10.4390 65.3560 12.6880 O.3 1 UNL1 -0.1143 | |
| 17 C 10.3410 54.4260 15.2290 C.2 1 UNL1 0.4723 | |
| 18 O 9.7400 62.6580 14.8010 O.3 1 UNL1 -0.4371 | |
| 19 O 13.5040 63.4230 12.4250 O.3 1 UNL1 -0.4368 | |
| 20 O 11.3240 65.6060 10.3170 O.2 1 UNL1 -0.2221 | |
| 21 N 11.2350 55.3610 15.3440 N.2 1 UNL1 0.0157 | |
| 22 O 11.4340 62.0790 13.0980 O.3 1 UNL1 -0.2700 | |
| 23 O 11.0730 63.3170 11.2580 O.3 1 UNL1 -0.2258 | |
| 24 O 9.2800 64.6910 10.7090 O.3 1 UNL1 -0.1143 | |
| 25 C 10.6500 56.5720 15.6030 C.2 1 UNL1 0.3612 | |
| 26 C 9.2840 56.8290 15.7080 C.2 1 UNL1 0.2581 | |
| 27 C 8.3810 55.7420 15.5800 C.2 1 UNL1 0.4441 | |
| 28 N 7.0430 55.8560 15.6410 N.pl3 1 UNL1 0.2185 | |
| 29 N 9.0470 58.1960 15.8860 N.2 1 UNL1 -0.1898 | |
| 30 C 10.3240 58.7410 15.8690 C.2 1 UNL1 0.2844 | |
| 31 N 11.3060 57.8040 15.6610 N.pl3 1 UNL1 -0.1246 | |
| @<TRIPOS>BOND | |
| 1 20 3 2 | |
| 2 24 3 1 | |
| 3 15 2 2 | |
| 4 23 3 1 | |
| 5 23 2 1 | |
| 6 3 16 1 | |
| 7 2 19 1 | |
| 8 2 22 1 | |
| 9 9 8 1 | |
| 10 22 1 1 | |
| 11 8 10 1 | |
| 12 8 6 1 | |
| 13 10 11 1 | |
| 14 10 12 1 | |
| 15 1 14 2 | |
| 16 1 18 1 | |
| 17 1 5 1 | |
| 18 6 4 1 | |
| 19 6 7 1 | |
| 20 17 13 2 | |
| 21 17 21 1 | |
| 22 13 27 1 | |
| 23 4 5 1 | |
| 24 21 25 2 | |
| 25 12 31 1 | |
| 26 12 7 1 | |
| 27 27 28 1 | |
| 28 27 26 2 | |
| 29 25 31 1 | |
| 30 25 26 1 | |
| 31 31 30 1 | |
| 32 26 29 1 | |
| 33 30 29 2 | |