4-(4-methyl-piperazin-1-ylmethyl)-n-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide (STI) Summary

Dih. Atom names Experimental Type
1 C.1-C.2-C.3-C.43-2-1-0 C.4-C.3-C.2-C.1 0.245 Rigid Ring
2 C.1-C.2-C.3-C.76-2-1-0 C.7-C.3-C.2-C.1 179.824 Rigid
3 C.1-C.6-N.5-C.43-4-5-0 C.4-C.5-N.6-C.1 -0.001 Rigid Ring
4 C.2-C.1-C.6-N.54-5-0-1 C.5-C.6-C.1-N.2 -0.023 Rigid Ring
5 C.2-C.3-C.4-N.54-3-2-1 C.5-C.4-C.3-N.2 -0.284 Rigid Ring
6 C.2-C.3-C.7-C.87-6-2-1 C.8-C.7-C.3-C.2 3.213 Flexible
7 C.2-C.3-C.7-N.1211-6-2-1 C.12-C.7-C.3-N.2 -176.581 Flexible
8 C.3-C.4-N.5-C.65-4-3-2 C.6-C.5-N.4-C.3 0.167 Rigid Ring
9 C.3-C.7-C.8-C.98-7-6-2 C.9-C.8-C.7-C.3 -178.656 Rigid
10 C.3-C.7-N.12-C.1110-11-6-2 C.11-C.12-N.7-C.3 178.507 Rigid
11 C.4-C.3-C.7-C.87-6-2-3 C.8-C.7-C.3-C.4 -177.235 Flexible
12 C.4-C.3-C.7-N.1211-6-2-3 C.12-C.7-C.3-N.4 2.971 Flexible
13 N.5-C.4-C.3-C.76-2-3-4 N.7-C.3-C.4-C.5 -179.874 Rigid
14 C.6-C.1-C.2-C.32-1-0-5 C.3-C.2-C.1-C.6 -0.109 Rigid Ring
15 C.7-C.8-C.9-N.109-8-7-6 C.10-C.9-C.8-N.7 0.109 Rigid Ring
16 C.7-N.12-C.11-N.109-10-11-6 C.10-N.11-C.12-N.7 0.215 Rigid Ring
17 C.7-N.12-C.11-N.1312-10-11-6 C.13-N.11-C.12-N.7 -179.69 Rigid
18 C.8-C.7-N.12-C.1110-11-6-7 C.11-C.12-N.7-C.8 -1.293 Rigid Ring
19 C.8-C.9-N.10-C.1110-9-8-7 C.11-C.10-N.9-C.8 -1.125 Rigid Ring
20 C.9-C.8-C.7-N.1211-6-7-8 C.12-C.7-C.8-N.9 1.128 Rigid Ring
21 C.9-N.10-C.11-N.1211-10-9-8 C.12-N.11-C.10-N.9 0.968 Rigid Ring
22 C.9-N.10-C.11-N.1312-10-9-8 C.13-N.11-C.10-N.9 -179.13 Rigid
23 N.10-C.11-N.13-C.1413-12-10-9 N.14-C.13-N.11-C.10 -1.637 Flexible
24 C.11-N.13-C.14-C.1514-13-12-10 C.15-N.14-C.13-C.11 -84.388 Flexible
25 C.11-N.13-C.14-C.1918-13-12-10 C.19-N.14-C.13-C.11 100.687 Flexible
26 N.12-C.11-N.13-C.1413-12-10-11 N.14-C.13-N.11-C.12 178.273 Flexible
27 N.13-C.14-C.15-C.1615-14-13-12 N.16-C.15-C.14-C.13 -178.505 Rigid
28 N.13-C.14-C.15-C.3736-14-13-12 N.37-C.15-C.14-C.13 2.804 Rigid
29 N.13-C.14-C.19-C.1817-18-13-12 N.18-C.19-C.14-C.13 177.76 Rigid
30 C.14-C.15-C.16-C.1716-15-14-13 C.17-C.16-C.15-C.14 2.33 Rigid Ring
31 C.14-C.19-C.18-C.1716-17-18-13 C.17-C.18-C.19-C.14 -0.533 Rigid Ring
32 C.14-C.19-C.18-N.2019-17-18-13 C.20-C.18-C.19-N.14 -179.773 Rigid
33 C.15-C.14-C.19-C.1817-18-13-14 C.18-C.19-C.14-C.15 2.74 Rigid Ring
34 C.15-C.16-C.17-C.1817-16-15-14 C.18-C.17-C.16-C.15 -0.12 Rigid Ring
35 C.16-C.15-C.14-C.1918-13-14-15 C.19-C.14-C.15-C.16 -3.594 Rigid Ring
36 C.16-C.17-C.18-C.1918-17-16-15 C.19-C.18-C.17-C.16 -0.79 Rigid Ring
37 C.16-C.17-C.18-N.2019-17-16-15 C.20-C.18-C.17-N.16 178.514 Rigid
38 C.17-C.16-C.15-C.3736-14-15-16 C.37-C.15-C.16-C.17 -178.913 Rigid
39 C.17-C.18-N.20-C.2120-19-17-16 C.21-C.20-N.18-C.17 177.356 Flexible
40 C.18-N.20-C.21-C.2221-20-19-17 C.22-N.21-C.20-C.18 178.614 Rigid
41 C.18-N.20-C.21-O.3635-20-19-17 C.36-N.21-C.20-O.18 -0.489 Rigid
42 C.19-C.14-C.15-C.3736-14-13-18 C.37-C.15-C.14-C.19 177.715 Rigid
43 C.19-C.18-N.20-C.2120-19-17-18 C.21-C.20-N.18-C.19 -3.387 Flexible
44 N.20-C.21-C.22-C.2322-21-20-19 N.23-C.22-C.21-C.20 -160.882 Flexible
45 N.20-C.21-C.22-C.2726-21-20-19 N.27-C.22-C.21-C.20 19.435 Flexible
46 C.21-C.22-C.23-C.2423-22-21-20 C.24-C.23-C.22-C.21 179.308 Rigid
47 C.21-C.22-C.27-C.2625-26-21-20 C.26-C.27-C.22-C.21 -178.483 Rigid
48 C.22-C.23-C.24-C.2524-23-22-21 C.25-C.24-C.23-C.22 0.225 Rigid Ring
49 C.22-C.27-C.26-C.2524-25-26-21 C.25-C.26-C.27-C.22 -1.939 Rigid Ring
50 C.23-C.22-C.21-O.3635-20-21-22 C.36-C.21-C.22-O.23 18.298 Flexible
51 C.23-C.22-C.27-C.2625-26-21-22 C.26-C.27-C.22-C.23 1.836 Rigid Ring
52 C.23-C.24-C.25-C.2625-24-23-22 C.26-C.25-C.24-C.23 -0.279 Rigid Ring
53 C.23-C.24-C.25-C.2827-24-23-22 C.28-C.25-C.24-C.23 -178.523 Rigid
54 C.24-C.23-C.22-C.2726-21-22-23 C.27-C.22-C.23-C.24 -0.993 Rigid Ring
55 C.24-C.25-C.26-C.2726-25-24-23 C.27-C.26-C.25-C.24 1.131 Rigid Ring
56 C.24-C.25-C.28-N.2928-27-24-23 C.29-C.28-C.25-N.24 -132.947 Flexible
57 C.25-C.28-N.29-C.3029-28-27-24 C.30-C.29-N.28-C.25 62.915 Flexible
58 C.25-C.28-N.29-C.3534-28-27-24 C.35-C.29-N.28-C.25 -173.561 Flexible
59 C.26-C.25-C.28-N.2928-27-24-25 C.29-C.28-C.25-N.26 48.857 Flexible
60 C.27-C.22-C.21-O.3635-20-21-26 C.36-C.21-C.22-O.27 -161.385 Flexible
61 C.27-C.26-C.25-C.2827-24-25-26 C.28-C.25-C.26-C.27 179.355 Rigid
62 C.28-N.29-C.30-C.3130-29-28-27 C.31-N.30-C.29-C.28 -179.987 Rigid
63 C.28-N.29-C.35-C.3433-34-28-27 C.34-N.35-C.29-C.28 179.671 Rigid
64 N.29-C.30-C.31-N.3231-30-29-28 N.32-C.31-C.30-N.29 -57.139 Rigid Ring
65 N.29-C.35-C.34-N.3231-33-34-28 N.32-C.34-C.35-N.29 55.187 Rigid Ring
66 C.30-N.29-C.35-C.3433-34-28-29 C.34-N.35-C.29-C.30 -56.134 Rigid Ring
67 C.30-C.31-N.32-C.3332-31-30-29 C.33-C.32-N.31-C.30 -178.279 Rigid
68 C.30-C.31-N.32-C.3433-31-30-29 C.34-C.32-N.31-C.30 55.708 Rigid Ring
69 C.31-C.30-N.29-C.3534-28-29-30 C.35-C.29-N.30-C.31 56.963 Rigid Ring
70 C.31-N.32-C.34-C.3534-33-31-30 C.35-N.34-C.32-C.31 -54.611 Rigid Ring
71 C.33-N.32-C.34-C.3534-33-31-32 C.35-N.34-C.32-C.33 179.413 Rigid
Dihedrals
 
Dihedrals Histogram