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(4s-trans)-4-(amino)-5,6-dihydro-6-methyl-4h-thieno (2,3-b)thiopyran-2-sulfonamide-7,7-dioxide(PTS) Summary

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  • (4s-trans)-4-(amino)-5,6-dihydro-6-methyl-4h-thieno (2,3-b)thiopyran-2-sulfonamide-7,7-dioxide(PTS) Summary
  • Dihedrals
Molecule Trajectories PCA Clusters Dihedrals QM
Dihedrals Table
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Dih. Atom names Experimental Type
1 S1.1-C2.2-C3.3-C4.43-2-1-0 S1.4-C2.3-C3.2-C4.1 -2.219 Rigid Ring
2 S1.1-C2.2-S10.10-O11.1110-9-1-0 S1.11-C2.10-S10.2-O11.1 36.871 Flexible
3 S1.1-C2.2-S10.10-O12.1211-9-1-0 S1.12-C2.10-S10.2-O12.1 -93.921 Flexible
4 S1.1-C2.2-S10.10-N13.1312-9-1-0 S1.13-C2.10-S10.2-N13.1 151.695 Flexible
5 S1.1-C9.9-C4.4-C3.32-3-8-0 S1.3-C9.4-C4.9-C3.1 4.411 Rigid Ring
6 S1.1-C9.9-C4.4-C5.54-3-8-0 S1.5-C9.4-C4.9-C5.1 -179.14 Rigid Ring
7 S1.1-C9.9-S8.8-C7.76-7-8-0 S1.7-C9.8-S8.9-C7.1 -165.182 Rigid Ring
8 S1.1-C9.9-S8.8-O16.1615-7-8-0 S1.16-C9.8-S8.9-O16.1 -51.751 Rigid
9 S1.1-C9.9-S8.8-O17.1716-7-8-0 S1.17-C9.8-S8.9-O17.1 81.915 Rigid
10 C2.2-S1.1-C9.9-C4.43-8-0-1 C2.4-S1.9-C9.1-C4.2 -4.911 Rigid Ring
11 C2.2-S1.1-C9.9-S8.87-8-0-1 C2.8-S1.9-C9.1-S8.2 -173.671 Rigid Ring
12 C2.2-C3.3-C4.4-C5.54-3-2-1 C2.5-C3.4-C4.3-C5.2 -177.86 Rigid Ring
13 C2.2-C3.3-C4.4-C9.98-3-2-1 C2.9-C3.4-C4.3-C9.2 -1.39 Rigid Ring
14 C3.3-C2.2-S10.10-O11.1110-9-1-2 C3.11-C2.10-S10.2-O11.3 -159.097 Flexible
15 C3.3-C2.2-S10.10-O12.1211-9-1-2 C3.12-C2.10-S10.2-O12.3 70.111 Flexible
16 C3.3-C2.2-S10.10-N13.1312-9-1-2 C3.13-C2.10-S10.2-N13.3 -44.272 Flexible
17 C3.3-C4.4-C5.5-C6.65-4-3-2 C3.6-C4.5-C5.4-C6.3 -167.163 Rigid Ring
18 C3.3-C4.4-C5.5-N14.1413-4-3-2 C3.14-C4.5-C5.4-N14.3 72.64 Rigid
19 C3.3-C4.4-C9.9-S8.87-8-3-2 C3.8-C4.9-C9.4-S8.3 172.991 Rigid Ring
20 C4.4-C3.3-C2.2-S10.109-1-2-3 C4.10-C3.2-C2.3-S10.4 -167.812 Rigid
21 C4.4-C5.5-C6.6-C7.76-5-4-3 C4.7-C5.6-C6.5-C7.4 -48.267 Rigid Ring
22 C4.4-C9.9-S8.8-C7.76-7-8-3 C4.7-C9.8-S8.9-C7.4 27.421 Rigid Ring
23 C4.4-C9.9-S8.8-O16.1615-7-8-3 C4.16-C9.8-S8.9-O16.4 140.852 Rigid
24 C4.4-C9.9-S8.8-O17.1716-7-8-3 C4.17-C9.8-S8.9-O17.4 -85.482 Rigid
25 C5.5-C4.4-C9.9-S8.87-8-3-4 C5.8-C4.9-C9.4-S8.5 -10.56 Rigid Ring
26 C5.5-C6.6-C7.7-S8.87-6-5-4 C5.8-C6.7-C7.6-S8.5 69.683 Rigid Ring
27 C5.5-C6.6-C7.7-C15.1514-6-5-4 C5.15-C6.7-C7.6-C15.5 -174.558 Rigid
28 C6.6-C5.5-C4.4-C9.98-3-4-5 C6.9-C5.4-C4.5-C9.6 16.849 Rigid Ring
29 C6.6-C7.7-S8.8-C9.98-7-6-5 C6.9-C7.8-S8.7-C9.6 -54.068 Rigid Ring
30 C6.6-C7.7-S8.8-O16.1615-7-6-5 C6.16-C7.8-S8.7-O16.6 -170.608 Rigid
31 C6.6-C7.7-S8.8-O17.1716-7-6-5 C6.17-C7.8-S8.7-O17.6 61.072 Rigid
32 C7.7-C6.6-C5.5-N14.1413-4-5-6 C7.14-C6.5-C5.6-N14.7 74.216 Rigid
33 C9.9-S1.1-C2.2-C3.32-1-0-8 C9.3-S1.2-C2.1-C3.9 4.088 Rigid Ring
34 C9.9-S1.1-C2.2-S10.109-1-0-8 C9.10-S1.2-C2.1-S10.9 169.726 Rigid
35 C9.9-C4.4-C5.5-N14.1413-4-3-8 C9.14-C4.5-C5.4-N14.9 -103.348 Rigid
36 C9.9-S8.8-C7.7-C15.1514-6-7-8 C9.15-S8.7-C7.8-C15.9 -175.337 Rigid
37 C15.15-C7.7-S8.8-O16.1615-7-6-14 C15.16-C7.8-S8.7-O16.15 68.123 Rigid
38 C15.15-C7.7-S8.8-O17.1716-7-6-14 C15.17-C7.8-S8.7-O17.15 -60.197 Rigid
Dihedrals
 
Dihedrals Histogram
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