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3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid(STC) Summary

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  • 3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid(STC) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
Dihedrals Table
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Dih. Atom names Experimental Type
1 N1.1-C2.2-C3.3-C5.54-2-1-0 N1.5-C2.3-C3.2-C5.1 -179.218 Rigid
2 N1.1-C2.2-C4.4-C6.65-3-1-0 N1.6-C2.4-C4.2-C6.1 179.272 Rigid
3 N1.1-S13.9-C15.10-C18.1312-9-8-0 N1.13-S13.10-C15.9-C18.1 53.153 Rigid
4 N1.1-S13.9-C15.10-C19.1413-9-8-0 N1.14-S13.10-C15.9-C19.1 -126.762 Rigid
5 C2.2-N1.1-S13.9-C15.109-8-0-1 C2.10-N1.9-S13.1-C15.2 81.48 Flexible
6 C2.2-N1.1-S13.9-O16.1110-8-0-1 C2.11-N1.9-S13.1-O16.2 -158.167 Flexible
7 C2.2-N1.1-S13.9-O17.1211-8-0-1 C2.12-N1.9-S13.1-O17.2 -38.502 Flexible
8 C2.2-C3.3-C5.5-C7.76-4-2-1 C2.7-C3.5-C5.3-C7.2 -0.056 Rigid Ring
9 C2.2-C4.4-C6.6-C7.76-5-3-1 C2.7-C4.6-C6.4-C7.2 -0.054 Rigid Ring
10 C3.3-C2.2-C4.4-C6.65-3-1-2 C3.6-C2.4-C4.2-C6.3 -0.502 Rigid Ring
11 C3.3-C5.5-C7.7-C6.65-6-4-2 C3.6-C5.7-C7.5-C6.3 -0.501 Rigid Ring
12 C3.3-C5.5-C7.7-CL8.87-6-4-2 C3.8-C5.7-C7.5-CL8.3 179.116 Rigid
13 C4.4-C2.2-C3.3-C5.54-2-1-3 C4.5-C2.3-C3.2-C5.4 0.558 Rigid Ring
14 C4.4-C6.6-C7.7-C5.54-6-5-3 C4.5-C6.7-C7.6-C5.4 0.556 Rigid Ring
15 C4.4-C6.6-C7.7-CL8.87-6-5-3 C4.8-C6.7-C7.6-CL8.4 -179.06 Rigid
16 S13.9-N1.1-C2.2-C3.32-1-0-8 S13.3-N1.2-C2.1-C3.9 -91.852 Flexible
17 S13.9-N1.1-C2.2-C4.43-1-0-8 S13.4-N1.2-C2.1-C4.9 88.372 Flexible
18 S13.9-C15.10-C18.13-S20.1514-12-9-8 S13.15-C15.13-C18.10-S20.9 179.853 Rigid
19 S13.9-C15.10-C18.13-C21.1615-12-9-8 S13.16-C15.13-C18.10-C21.9 -0.155 Rigid
20 S13.9-C15.10-C19.14-C22.1716-13-9-8 S13.17-C15.14-C19.10-C22.9 179.992 Rigid
21 C15.10-C18.13-S20.15-C22.1716-14-12-9 C15.17-C18.15-S20.13-C22.10 0.296 Rigid Ring
22 C15.10-C18.13-C21.16-O23.1817-15-12-9 C15.18-C18.16-C21.13-O23.10 -0.215 Rigid
23 C15.10-C18.13-C21.16-O24.1918-15-12-9 C15.19-C18.16-C21.13-O24.10 179.724 Rigid
24 C15.10-C19.14-C22.17-S20.1514-16-13-9 C15.15-C19.17-C22.14-S20.10 0.123 Rigid Ring
25 O16.11-S13.9-C15.10-C18.1312-9-8-10 O16.13-S13.10-C15.9-C18.11 -65.954 Rigid
26 O16.11-S13.9-C15.10-C19.1413-9-8-10 O16.14-S13.10-C15.9-C19.11 114.131 Flexible
27 O17.12-S13.9-C15.10-C18.1312-9-8-11 O17.13-S13.10-C15.9-C18.12 173.282 Rigid
28 O17.12-S13.9-C15.10-C19.1413-9-8-11 O17.14-S13.10-C15.9-C19.12 -6.633 Rigid
29 C18.13-C15.10-C19.14-C22.1716-13-9-12 C18.17-C15.14-C19.10-C22.13 0.062 Rigid Ring
30 C18.13-S20.15-C22.17-C19.1413-16-14-12 C18.14-S20.17-C22.15-C19.13 -0.257 Rigid Ring
31 C19.14-C15.10-C18.13-S20.1514-12-9-13 C19.15-C15.13-C18.10-S20.14 -0.221 Rigid Ring
32 C19.14-C15.10-C18.13-C21.1615-12-9-13 C19.16-C15.13-C18.10-C21.14 179.771 Rigid
33 S20.15-C18.13-C21.16-O23.1817-15-12-14 S20.18-C18.16-C21.13-O23.15 179.776 Rigid
34 S20.15-C18.13-C21.16-O24.1918-15-12-14 S20.19-C18.16-C21.13-O24.15 -0.286 Rigid
35 C21.16-C18.13-S20.15-C22.1716-14-12-15 C21.17-C18.15-S20.13-C22.16 -179.697 Rigid
Dihedrals
 
Dihedrals Histogram
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