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{2-[(2r)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol (67S) Summary

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  • {2-[(2r)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol (67S) Summary
  • Dihedrals
Molecule Trajectories PCA Clusters Dihedrals QM
Dihedrals Table
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Dih. Atom names Experimental Type
1 O4.1-S.2-C18.5-C20.65-4-1-0 O4.6-S.5-C18.2-C20.1 123.503 Flexible
2 O4.1-S.2-C18.5-C16.76-4-1-0 O4.7-S.5-C18.2-C16.1 -58.159 Flexible
3 S.2-C18.5-C20.6-C13.1211-5-4-1 S.12-C18.6-C20.5-C13.2 178.868 Rigid
4 S.2-C18.5-C16.7-C17.87-6-4-1 S.8-C18.7-C16.5-C17.2 0.954 Rigid
5 S.2-C18.5-C16.7-C15.109-6-4-1 S.10-C18.7-C16.5-C15.2 -179.037 Rigid
6 O3.3-S.2-C18.5-C20.65-4-1-2 O3.6-S.5-C18.2-C20.3 -114.855 Flexible
7 O3.3-S.2-C18.5-C16.76-4-1-2 O3.7-S.5-C18.2-C16.3 63.483 Flexible
8 C19.4-S.2-C18.5-C20.65-4-1-3 C19.6-S.5-C18.2-C20.4 1.917 Flexible
9 C19.4-S.2-C18.5-C16.76-4-1-3 C19.7-S.5-C18.2-C16.4 -179.745 Flexible
10 C18.5-C20.6-C13.12-C14.1110-11-5-4 C18.11-C20.12-C13.6-C14.5 0.317 Rigid Ring
11 C18.5-C20.6-C13.12-N4.1312-11-5-4 C18.13-C20.12-C13.6-N4.5 178.662 Rigid
12 C18.5-C16.7-C17.8-O2.98-7-6-4 C18.9-C16.8-C17.7-O2.5 -95.88 Flexible
13 C18.5-C16.7-C15.10-C14.1110-9-6-4 C18.11-C16.10-C15.7-C14.5 0.059 Rigid Ring
14 C20.6-C18.5-C16.7-C17.87-6-4-5 C20.8-C18.7-C16.5-C17.6 179.316 Rigid
15 C20.6-C18.5-C16.7-C15.109-6-4-5 C20.10-C18.7-C16.5-C15.6 -0.674 Rigid Ring
16 C20.6-C13.12-C14.11-C15.109-10-11-5 C20.10-C13.11-C14.12-C15.6 -0.952 Rigid Ring
17 C20.6-C13.12-N4.13-C21.1413-12-11-5 C20.14-C13.13-N4.12-C21.6 138.136 Flexible
18 C20.6-C13.12-N4.13-C12.1918-12-11-5 C20.19-C13.13-N4.12-C12.6 10.938 Flexible
19 C16.7-C18.5-C20.6-C13.1211-5-4-6 C16.12-C18.6-C20.5-C13.7 0.485 Rigid Ring
20 C16.7-C15.10-C14.11-C13.1211-10-9-6 C16.12-C15.11-C14.10-C13.7 0.777 Rigid Ring
21 C17.8-C16.7-C15.10-C14.1110-9-6-7 C17.11-C16.10-C15.7-C14.8 -179.933 Rigid
22 O2.9-C17.8-C16.7-C15.109-6-7-8 O2.10-C17.7-C16.8-C15.9 84.111 Flexible
23 C15.10-C14.11-C13.12-N4.1312-11-10-9 C15.13-C14.12-C13.11-N4.10 -179.345 Rigid
24 C14.11-C13.12-N4.13-C21.1413-12-11-10 C14.14-C13.13-N4.12-C21.11 -43.544 Flexible
25 C14.11-C13.12-N4.13-C12.1918-12-11-10 C14.19-C13.13-N4.12-C12.11 -170.741 Flexible
26 C13.12-N4.13-C21.14-C4.1514-13-12-11 C13.15-N4.14-C21.13-C4.12 161.858 Flexible
27 C13.12-N4.13-C12.19-C11.2019-18-12-11 C13.20-N4.19-C12.13-C11.12 -179.945 Flexible
28 N4.13-C21.14-C4.15-C2.1615-14-13-12 N4.16-C21.15-C4.14-C2.13 -61.459 Flexible
29 N4.13-C21.14-C4.15-N1.2120-14-13-12 N4.21-C21.15-C4.14-N1.13 63.164 Flexible Ring
30 N4.13-C12.19-C11.20-N1.2120-19-18-12 N4.21-C12.20-C11.19-N1.13 -33.435 Flexible Ring
31 C21.14-N4.13-C12.19-C11.2019-18-12-13 C21.20-N4.19-C12.13-C11.14 51.251 Flexible Ring
32 C21.14-C4.15-C2.16-C3.1716-15-14-13 C21.17-C4.16-C2.15-C3.14 146.474 Flexible
33 C21.14-C4.15-C2.16-C1.1817-15-14-13 C21.18-C4.16-C2.15-C1.14 -94.06 Flexible
34 C21.14-C4.15-N1.21-C11.2019-20-14-13 C21.20-C4.21-N1.15-C11.14 -47.127 Flexible Ring
35 C21.14-C4.15-N1.21-C5.2221-20-14-13 C21.22-C4.21-N1.15-C5.14 131.793 Flexible
36 C4.15-C21.14-N4.13-C12.1918-12-13-14 C4.19-C21.13-N4.14-C12.15 -66.718 Flexible Ring
37 C4.15-N1.21-C11.20-C12.1918-19-20-14 C4.19-N1.20-C11.21-C12.15 32.993 Flexible Ring
38 C4.15-N1.21-C5.22-N2.2322-21-20-14 C4.23-N1.22-C5.21-N2.15 179.953 Flexible
39 C4.15-N1.21-C5.22-N3.2928-21-20-14 C4.29-N1.22-C5.21-N3.15 0.237 Flexible
40 C2.16-C4.15-N1.21-C11.2019-20-14-15 C2.20-C4.21-N1.15-C11.16 77.013 Flexible
41 C2.16-C4.15-N1.21-C5.2221-20-14-15 C2.22-C4.21-N1.15-C5.16 -104.067 Flexible
42 C3.17-C2.16-C4.15-N1.2120-14-15-16 C3.21-C2.15-C4.16-N1.17 24.897 Flexible
43 C1.18-C2.16-C4.15-N1.2120-14-15-17 C1.21-C2.15-C4.16-N1.18 144.362 Flexible
44 C12.19-C11.20-N1.21-C5.2221-20-19-18 C12.22-C11.21-N1.20-C5.19 -145.813 Flexible
45 C11.20-N1.21-C5.22-N2.2322-21-20-19 C11.23-N1.22-C5.21-N2.20 -1.182 Flexible
46 C11.20-N1.21-C5.22-N3.2928-21-20-19 C11.29-N1.22-C5.21-N3.20 179.102 Flexible
47 N1.21-C5.22-N2.23-C6.2423-22-21-20 N1.24-C5.23-N2.22-C6.21 -179.965 Rigid
48 N1.21-C5.22-N3.29-C10.3029-28-21-20 N1.30-C5.29-N3.22-C10.21 179.851 Rigid
49 C5.22-N2.23-C6.24-C7.2524-23-22-21 C5.25-N2.24-C6.23-C7.22 -179.299 Rigid
50 C5.22-N2.23-C6.24-C8.3130-23-22-21 C5.31-N2.24-C6.23-C8.22 0.339 Rigid Ring
51 C5.22-N3.29-C10.30-C8.3130-29-28-21 C5.31-N3.30-C10.29-C8.22 -0.04 Rigid Ring
52 N2.23-C5.22-N3.29-C10.3029-28-21-22 N2.30-C5.29-N3.22-C10.23 0.118 Rigid Ring
53 N2.23-C6.24-C7.25-F2.2625-24-23-22 N2.26-C6.25-C7.24-F2.23 -132.276 Flexible
54 N2.23-C6.24-C7.25-F1.2726-24-23-22 N2.27-C6.25-C7.24-F1.23 -11.368 Flexible
55 N2.23-C6.24-C7.25-F3.2827-24-23-22 N2.28-C6.25-C7.24-F3.23 109.064 Flexible
56 N2.23-C6.24-C8.31-C10.3029-30-23-22 N2.30-C6.31-C8.24-C10.23 -0.26 Rigid Ring
57 N2.23-C6.24-C8.31-C9.3231-30-23-22 N2.32-C6.31-C8.24-C9.23 179.963 Rigid
58 C6.24-N2.23-C5.22-N3.2928-21-22-23 C6.29-N2.22-C5.23-N3.24 -0.258 Rigid Ring
59 C6.24-C8.31-C10.30-N3.2928-29-30-23 C6.29-C8.30-C10.31-N3.24 0.104 Rigid Ring
60 C6.24-C8.31-C9.32-O1.3332-31-30-23 C6.33-C8.32-C9.31-O1.24 -176.216 Flexible
61 C7.25-C6.24-C8.31-C10.3029-30-23-24 C7.30-C6.31-C8.24-C10.25 179.371 Rigid
62 C7.25-C6.24-C8.31-C9.3231-30-23-24 C7.32-C6.31-C8.24-C9.25 -0.406 Rigid
63 F2.26-C7.25-C6.24-C8.3130-23-24-25 F2.31-C7.24-C6.25-C8.26 48.074 Flexible
64 F1.27-C7.25-C6.24-C8.3130-23-24-26 F1.31-C7.24-C6.25-C8.27 168.983 Flexible
65 F3.28-C7.25-C6.24-C8.3130-23-24-27 F3.31-C7.24-C6.25-C8.28 -70.586 Flexible
66 N3.29-C10.30-C8.31-C9.3231-30-29-28 N3.32-C10.31-C8.30-C9.29 179.888 Rigid
67 C10.30-C8.31-C9.32-O1.3332-31-30-29 C10.33-C8.32-C9.31-O1.30 4.013 Flexible
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