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 | 159.805 | Flexible |
| 2 | C1.1-C6.6-C8.8-C13.1312-7-5-0 C1.13-C6.8-C8.6-C13.1 | -20.184 | Flexible |
| 3 | C2.2-C11.11-C10.10-C9.98-9-10-1 C2.9-C11.10-C10.11-C9.2 | 179.926 | Rigid |
| 4 | C2.2-C11.11-C12.12-C13.1312-11-10-1 C2.13-C11.12-C12.11-C13.2 | -179.546 | Rigid |
| 5 | C3.3-C2.2-C11.11-C10.109-10-1-2 C3.10-C2.11-C11.2-C10.3 | 111.678 | Flexible |
| 6 | C3.3-C2.2-C11.11-C12.1211-10-1-2 C3.12-C2.11-C11.2-C12.3 | -69.434 | Flexible |
| 7 | C4.4-C3.3-C2.2-C11.1110-1-2-3 C4.11-C3.2-C2.3-C11.4 | -43.612 | Flexible |
| 8 | C5.5-C3.3-C2.2-C11.1110-1-2-4 C5.11-C3.2-C2.3-C11.5 | -166.395 | Flexible |
| 9 | C6.6-C8.8-C9.9-C10.109-8-7-5 C6.10-C8.9-C9.8-C10.6 | 179.804 | Rigid |
| 10 | C6.6-C8.8-C13.13-C12.1211-12-7-5 C6.12-C8.13-C13.8-C12.6 | -179.418 | Rigid |
| 11 | C7.7-C6.6-C8.8-C9.98-7-5-6 C7.9-C6.8-C8.6-C9.7 | -78.682 | Flexible |
| 12 | C7.7-C6.6-C8.8-C13.1312-7-5-6 C7.13-C6.8-C8.6-C13.7 | 101.33 | Flexible |
| 13 | C8.8-C9.9-C10.10-C11.1110-9-8-7 C8.11-C9.10-C10.9-C11.8 | -0.606 | Rigid Ring |
| 14 | C8.8-C13.13-C12.12-C11.1110-11-12-7 C8.11-C13.12-C12.13-C11.8 | -0.167 | Rigid Ring |
| 15 | C9.9-C8.8-C13.13-C12.1211-12-7-8 C9.12-C8.13-C13.8-C12.9 | 0.593 | Rigid Ring |
| 16 | C9.9-C10.10-C11.11-C12.1211-10-9-8 C9.12-C10.11-C11.10-C12.9 | 1.027 | Rigid Ring |
| 17 | C10.10-C9.9-C8.8-C13.1312-7-8-9 C10.13-C9.8-C8.9-C13.10 | -0.207 | Rigid Ring |
| 18 | C10.10-C11.11-C12.12-C13.1312-11-10-9 C10.13-C11.12-C12.11-C13.10 | -0.65 | Rigid Ring |
| 19 | O1.14-C1.1-C6.6-C7.76-5-0-13 O1.7-C1.6-C6.1-C7.14 | -16.746 | Flexible |
| 20 | O1.14-C1.1-C6.6-C8.87-5-0-13 O1.8-C1.6-C6.1-C8.14 | 104.562 | Flexible |
| 21 | O2.15-C1.1-C6.6-C7.76-5-0-14 O2.7-C1.6-C6.1-C7.15 | 164.009 | Flexible |
| 22 | O2.15-C1.1-C6.6-C8.87-5-0-14 O2.8-C1.6-C6.1-C8.15 | -74.683 | Flexible |
Dihedrals Histogram