(1s,2s,5s)2-(4-glutaridylbenzyl)-5-phenyl-1-cyclohexanol (HOP) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.06
Number of clusters	32
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.4661
ΔG_strain (kcal/mol)	0.4019

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1658	0	1.3786
	2	1352	0.1208	1.6332
	3	1317	0.1363	1.506
	4	972	0.3162	1.4706
	5	921	0.3481	1.4693
	6	886	0.3710	0.9089
	7	878	0.3764	1.0032
	8	841	0.4019	0.7348
	9	824	0.4140	1.6698

3D View

Download Conformations