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1-tert-butyl-3-(4-chloro-phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine(PP2) Summary

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  • 1-tert-butyl-3-(4-chloro-phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine(PP2) Summary
  • Dihedrals
Molecule Trajectories PCA Clusters Dihedrals QM
Dihedrals Table
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Dih. Atom names Experimental Type
1 C.1-C.5-C.4-N.32-3-4-0 C.3-C.4-C.5-N.1 0.041 Rigid Ring
2 C.1-C.5-C.4-N.1918-3-4-0 C.19-C.4-C.5-N.1 -173.142 Rigid
3 C.1-C.5-C.6-N.76-5-4-0 C.7-C.6-C.5-N.1 1.032 Rigid Ring
4 C.1-C.5-C.6-C.98-5-4-0 C.9-C.6-C.5-C.1 -171.546 Flexible
5 C.1-N.8-N.7-C.65-6-7-0 C.6-N.7-N.8-C.1 1.337 Rigid Ring
6 C.1-N.8-C.15-C.1615-14-7-0 C.16-N.15-C.8-C.1 62.159 Flexible
7 C.1-N.8-C.15-C.1716-14-7-0 C.17-N.15-C.8-C.1 -69.885 Flexible
8 C.1-N.8-C.15-C.1817-14-7-0 C.18-N.15-C.8-C.1 -178.392 Flexible
9 C.1-N.38-C.2-N.32-1-37-0 C.3-N.2-C.38-N.1 -0.322 Rigid Ring
10 C.2-N.3-C.4-C.54-3-2-1 C.5-N.4-C.3-C.2 0.411 Rigid Ring
11 C.2-N.3-C.4-N.1918-3-2-1 C.19-N.4-C.3-N.2 173.62 Rigid
12 N.3-C.4-C.5-C.65-4-3-2 N.6-C.5-C.4-C.3 176.933 Rigid Ring
13 C.4-N.3-C.2-N.3837-1-2-3 C.38-N.2-C.3-N.4 -0.286 Rigid Ring
14 C.4-C.5-C.6-N.76-5-4-3 C.7-C.6-C.5-N.4 -176.002 Rigid Ring
15 C.4-C.5-C.6-C.98-5-4-3 C.9-C.6-C.5-C.4 11.42 Flexible
16 C.5-C.1-N.8-N.76-7-0-4 C.7-C.8-N.1-N.5 -0.664 Rigid Ring
17 C.5-C.1-N.8-C.1514-7-0-4 C.15-C.8-N.1-C.5 179.34 Flexible
18 C.5-C.1-N.38-C.21-37-0-4 C.2-C.38-N.1-C.5 0.798 Rigid Ring
19 C.5-C.6-N.7-N.87-6-5-4 C.8-C.7-N.6-N.5 -1.428 Rigid Ring
20 C.5-C.6-C.9-C.109-8-5-4 C.10-C.9-C.6-C.5 52.291 Flexible
21 C.5-C.6-C.9-C.1413-8-5-4 C.14-C.9-C.6-C.5 -134.767 Flexible
22 C.6-C.5-C.4-N.1918-3-4-5 C.19-C.4-C.5-N.6 3.749 Rigid
23 C.6-N.7-N.8-C.1514-7-6-5 C.15-N.8-N.7-C.6 -178.667 Flexible
24 C.6-C.9-C.10-C.1110-9-8-5 C.11-C.10-C.9-C.6 172.535 Rigid
25 C.6-C.9-C.14-C.1312-13-8-5 C.13-C.14-C.9-C.6 -172.526 Rigid
26 N.7-C.6-C.9-C.109-8-5-6 N.10-C.9-C.6-C.7 -119.404 Flexible
27 N.7-C.6-C.9-C.1413-8-5-6 N.14-C.9-C.6-C.7 53.538 Flexible
28 N.7-N.8-C.15-C.1615-14-7-6 N.16-N.15-C.8-C.7 -117.836 Flexible
29 N.7-N.8-C.15-C.1716-14-7-6 N.17-N.15-C.8-C.7 110.12 Flexible
30 N.7-N.8-C.15-C.1817-14-7-6 N.18-N.15-C.8-C.7 1.613 Flexible
31 N.8-C.1-C.5-C.43-4-0-7 N.4-C.5-C.1-C.8 177.404 Rigid Ring
32 N.8-C.1-C.5-C.65-4-0-7 N.6-C.5-C.1-C.8 -0.22 Rigid Ring
33 N.8-C.1-N.38-C.21-37-0-7 N.2-C.38-N.1-C.8 -176.734 Rigid Ring
34 N.8-N.7-C.6-C.98-5-6-7 N.9-N.6-C.7-C.8 172.007 Flexible
35 C.9-C.10-C.11-C.1211-10-9-8 C.12-C.11-C.10-C.9 0.661 Rigid Ring
36 C.9-C.14-C.13-C.1211-12-13-8 C.12-C.13-C.14-C.9 -0.998 Rigid Ring
37 C.10-C.9-C.14-C.1312-13-8-9 C.13-C.14-C.9-C.10 0.421 Rigid Ring
38 C.10-C.11-C.12-C.1312-11-10-9 C.13-C.12-C.11-C.10 -1.255 Rigid Ring
39 C.10-C.11-C.12-Cl.2019-11-10-9 C.20-C.12-C.11-Cl.10 176.436 Rigid
40 C.11-C.10-C.9-C.1413-8-9-10 C.14-C.9-C.10-C.11 -0.28 Rigid Ring
41 C.11-C.12-C.13-C.1413-12-11-10 C.14-C.13-C.12-C.11 1.451 Rigid Ring
42 C.14-C.13-C.12-Cl.2019-11-12-13 C.20-C.12-C.13-Cl.14 -176.301 Rigid
43 N.38-C.1-C.5-C.43-4-0-37 N.4-C.5-C.1-C.38 -0.664 Rigid Ring
44 N.38-C.1-C.5-C.65-4-0-37 N.6-C.5-C.1-C.38 -178.288 Rigid Ring
45 N.38-C.1-N.8-N.76-7-0-37 N.7-C.8-N.1-N.38 177.253 Rigid Ring
46 N.38-C.1-N.8-C.1514-7-0-37 N.15-C.8-N.1-C.38 -2.743 Flexible
Dihedrals
 
Dihedrals Histogram
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