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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
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Molecule Trajectories PCA Clusters Dihedrals QM
Dihedrals Table
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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
 
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