1-(5-tert-butyl-2-methyl-2h-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea (BMU) Summary
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- 1-(5-tert-butyl-2-methyl-2h-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea (BMU) Summary
- Dihedrals
Dihedrals Table
| Dih. | Atom names | Experimental | Type |
|---|---|---|---|
| 1 | C1.1-N2.3-C3.4-C4.54-3-2-0 C1.5-N2.4-C3.3-C4.1 | -139.314 | Flexible |
| 2 | C1.1-N2.3-C3.4-C8.109-3-2-0 C1.10-N2.4-C3.3-C8.1 | 41.861 | Flexible |
| 3 | C1.1-N9.11-C10.12-C14.1312-11-10-0 C1.13-N9.12-C10.11-C14.1 | 41.955 | Flexible |
| 4 | C1.1-N9.11-C10.12-N11.1615-11-10-0 C1.16-N9.12-C10.11-N11.1 | -141.423 | Flexible |
| 5 | O1.2-C1.1-N2.3-C3.43-2-0-1 O1.4-C1.3-N2.1-C3.2 | -2.755 | Rigid |
| 6 | O1.2-C1.1-N9.11-C10.1211-10-0-1 O1.12-C1.11-N9.1-C10.2 | 2.452 | Rigid |
| 7 | N2.3-C1.1-N9.11-C10.1211-10-0-2 N2.12-C1.11-N9.1-C10.3 | -178.965 | Rigid |
| 8 | N2.3-C3.4-C4.5-C5.65-4-3-2 N2.6-C3.5-C4.4-C5.3 | -178.751 | Rigid |
| 9 | N2.3-C3.4-C8.10-C7.98-9-3-2 N2.9-C3.10-C8.4-C7.3 | 178.61 | Rigid |
| 10 | C3.4-C4.5-C5.6-C6.76-5-4-3 C3.7-C4.6-C5.5-C6.4 | 0.081 | Rigid Ring |
| 11 | C3.4-C8.10-C7.9-C6.76-8-9-3 C3.7-C8.9-C7.10-C6.4 | 0.089 | Rigid Ring |
| 12 | C4.5-C3.4-C8.10-C7.98-9-3-4 C4.9-C3.10-C8.4-C7.5 | -0.184 | Rigid Ring |
| 13 | C4.5-C5.6-C6.7-CL6.87-6-5-4 C4.8-C5.7-C6.6-CL6.5 | 179.166 | Rigid |
| 14 | C4.5-C5.6-C6.7-C7.98-6-5-4 C4.9-C5.7-C6.6-C7.5 | -0.177 | Rigid Ring |
| 15 | C5.6-C4.5-C3.4-C8.109-3-4-5 C5.10-C4.4-C3.5-C8.6 | 0.102 | Rigid Ring |
| 16 | C5.6-C6.7-C7.9-C8.109-8-6-5 C5.10-C6.9-C7.7-C8.6 | 0.093 | Rigid Ring |
| 17 | CL6.8-C6.7-C7.9-C8.109-8-6-7 CL6.10-C6.9-C7.7-C8.8 | -179.236 | Rigid |
| 18 | N9.11-C1.1-N2.3-C3.43-2-0-10 N9.4-C1.3-N2.1-C3.11 | 178.635 | Rigid |
| 19 | N9.11-C10.12-C14.13-C13.1413-12-11-10 N9.14-C10.13-C14.12-C13.11 | 176.917 | Rigid |
| 20 | N9.11-C10.12-N11.16-N12.1514-15-11-10 N9.15-C10.16-N11.12-N12.11 | -176.785 | Rigid |
| 21 | N9.11-C10.12-N11.16-C15.1716-15-11-10 N9.17-C10.16-N11.12-C15.11 | 3.698 | Rigid |
| 22 | C10.12-C14.13-C13.14-N12.1514-13-12-11 C10.15-C14.14-C13.13-N12.12 | -0.196 | Rigid Ring |
| 23 | C10.12-C14.13-C13.14-C16.2120-13-12-11 C10.21-C14.14-C13.13-C16.12 | 178.475 | Rigid |
| 24 | C10.12-N11.16-N12.15-C13.1413-14-15-11 C10.14-N11.15-N12.16-C13.12 | -0.493 | Rigid Ring |
| 25 | C14.13-C10.12-N11.16-N12.1514-15-11-12 C14.15-C10.16-N11.12-N12.13 | 0.379 | Rigid Ring |
| 26 | C14.13-C10.12-N11.16-C15.1716-15-11-12 C14.17-C10.16-N11.12-C15.13 | -179.138 | Rigid |
| 27 | C14.13-C13.14-N12.15-N11.1615-14-13-12 C14.16-C13.15-N12.14-N11.13 | 0.414 | Rigid Ring |
| 28 | C14.13-C13.14-C16.21-C17.1817-20-13-12 C14.18-C13.21-C16.14-C17.13 | -56.24 | Flexible |
| 29 | C14.13-C13.14-C16.21-C18.1918-20-13-12 C14.19-C13.21-C16.14-C18.13 | -175.794 | Flexible |
| 30 | C14.13-C13.14-C16.21-C19.2019-20-13-12 C14.20-C13.21-C16.14-C19.13 | 65.169 | Flexible |
| 31 | C13.14-C14.13-C10.12-N11.1615-11-12-13 C13.16-C14.12-C10.13-N11.14 | -0.12 | Rigid Ring |
| 32 | C13.14-N12.15-N11.16-C15.1716-15-14-13 C13.17-N12.16-N11.15-C15.14 | 179.026 | Rigid |
| 33 | N12.15-C13.14-C16.21-C17.1817-20-13-14 N12.18-C13.21-C16.14-C17.15 | 122.248 | Flexible |
| 34 | N12.15-C13.14-C16.21-C18.1918-20-13-14 N12.19-C13.21-C16.14-C18.15 | 2.694 | Flexible |
| 35 | N12.15-C13.14-C16.21-C19.2019-20-13-14 N12.20-C13.21-C16.14-C19.15 | -116.343 | Flexible |
| 36 | N11.16-N12.15-C13.14-C16.2120-13-14-15 N11.21-N12.14-C13.15-C16.16 | -178.289 | Rigid |
Dihedrals Histogram