Ibuprofen (IBP) Summary
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- Ibuprofen (IBP) Summary
- Dihedrals
Dihedrals Table
| Dih. | Atom names | Experimental | Type |
|---|---|---|---|
| 1 | C1.1-C6.6-C8.8-C9.98-7-5-0 C1.9-C6.8-C8.6-C9.1 | -175.545 | Flexible |
| 2 | C1.1-C6.6-C8.8-C13.1312-7-5-0 C1.13-C6.8-C8.6-C13.1 | -0.3 | Flexible |
| 3 | C2.2-C11.11-C10.10-C9.98-9-10-1 C2.9-C11.10-C10.11-C9.2 | -179.675 | Rigid |
| 4 | C2.2-C11.11-C12.12-C13.1312-11-10-1 C2.13-C11.12-C12.11-C13.2 | 178.236 | Rigid |
| 5 | C3.3-C2.2-C11.11-C10.109-10-1-2 C3.10-C2.11-C11.2-C10.3 | -91.914 | Flexible |
| 6 | C3.3-C2.2-C11.11-C12.1211-10-1-2 C3.12-C2.11-C11.2-C12.3 | 89.853 | Flexible |
| 7 | C4.4-C3.3-C2.2-C11.1110-1-2-3 C4.11-C3.2-C2.3-C11.4 | 77.434 | Flexible |
| 8 | C5.5-C3.3-C2.2-C11.1110-1-2-4 C5.11-C3.2-C2.3-C11.5 | -52.944 | Flexible |
| 9 | C6.6-C8.8-C9.9-C10.109-8-7-5 C6.10-C8.9-C9.8-C10.6 | 175.878 | Rigid |
| 10 | C6.6-C8.8-C13.13-C12.1211-12-7-5 C6.12-C8.13-C13.8-C12.6 | -176.9 | Rigid |
| 11 | C7.7-C6.6-C8.8-C9.98-7-5-6 C7.9-C6.8-C8.6-C9.7 | -60.937 | Flexible |
| 12 | C7.7-C6.6-C8.8-C13.1312-7-5-6 C7.13-C6.8-C8.6-C13.7 | 114.308 | Flexible |
| 13 | C8.8-C9.9-C10.10-C11.1110-9-8-7 C8.11-C9.10-C10.9-C11.8 | 1.12 | Rigid Ring |
| 14 | C8.8-C13.13-C12.12-C11.1110-11-12-7 C8.11-C13.12-C12.13-C11.8 | 1.617 | Rigid Ring |
| 15 | C9.9-C8.8-C13.13-C12.1211-12-7-8 C9.12-C8.13-C13.8-C12.9 | -1.9 | Rigid Ring |
| 16 | C9.9-C10.10-C11.11-C12.1211-10-9-8 C9.12-C10.11-C11.10-C12.9 | -1.381 | Rigid Ring |
| 17 | C10.10-C9.9-C8.8-C13.1312-7-8-9 C10.13-C9.8-C8.9-C13.10 | 0.549 | Rigid Ring |
| 18 | C10.10-C11.11-C12.12-C13.1312-11-10-9 C10.13-C11.12-C12.11-C13.10 | -0.018 | Rigid Ring |
| 19 | O1.14-C1.1-C6.6-C7.76-5-0-13 O1.7-C1.6-C6.1-C7.14 | 141.736 | Flexible |
| 20 | O1.14-C1.1-C6.6-C8.87-5-0-13 O1.8-C1.6-C6.1-C8.14 | -107.28 | Flexible |
| 21 | O2.15-C1.1-C6.6-C7.76-5-0-14 O2.7-C1.6-C6.1-C7.15 | -42.616 | Flexible |
| 22 | O2.15-C1.1-C6.6-C8.87-5-0-14 O2.8-C1.6-C6.1-C8.15 | 68.368 | Flexible |
Dihedrals Histogram