13-cyclohexyl-3-methoxy-17,22-dimethyl-7h-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide (0LN) Summary

Clusters summary
Clustering method gromos
Clustering metric RSMdi
Initial clustering cutoff (nm) 0.05
Final clustering cutoff (nm) 0.055
Number of clusters 55
Number of clusters representing 95% 7
Cluster Population
Clusters Convergence
ΔG WITH RESPECT TO BIOACTIVE CONFORMATION
ΔGdist (kcal/mol) 0.8907
ΔGstrain (kcal/mol) 0.1074
Conformations Table
ClNum ClPop ΔG Cl-Cl RMSd Exp
1 2664 0 0.9007
2 2222 0.1074 0.8058
3 1668 0.2772 1.1574
4 1464 0.3545 0.9037
5 1270 0.4386 0.9777
6 139 1.7487 0.932
7 108 1.8982 0.9271
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)