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

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
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

ΔG_dist (kcal/mol)	0.8907
ΔG_strain (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

3D View