source:
tests/Fragmentations/Fragmenting/proline/pre/proline.xyz@
1ca493a
| Last change on this file since 1ca493a was 878044, checked in by , 14 years ago | |
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| File size: 615 bytes | |
| Rev | Line | |
|---|---|---|
| [038713] | 1 | 17 |
| 2 | NCI NSC 46703 2-Pyrrolidinecarboxylic acid, (S)- | |
| 3 | C 1.3674 0.1032 0.0298 | |
| 4 | O 1.4766 0.8656 0.9607 | |
| 5 | O 2.4457 -0.5467 -0.4355 | |
| 6 | C 0.0194 -0.1227 -0.6050 | |
| 7 | C -0.7011 -1.2899 0.0949 | |
| 8 | N -0.8273 1.0773 -0.4301 | |
| 9 | C -2.0129 -0.6836 0.6439 | |
| 10 | C -2.2114 0.5722 -0.2416 | |
| 11 | H 3.3100 -0.4048 -0.0256 | |
| 12 | H 0.1409 -0.3437 -1.6655 | |
| 13 | H -0.9209 -2.0824 -0.6205 | |
| 14 | H -0.0914 -1.6754 0.9121 | |
| 15 | H -0.8161 1.5708 -1.3101 | |
| 16 | H -2.8421 -1.3797 0.5174 | |
| 17 | H -1.8997 -0.4032 1.6911 | |
| 18 | H -2.8243 1.3125 0.2726 | |
| 19 | H -2.6559 0.3014 -1.1993 |
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