N-(p-cyanophenyl)-n'-diphenylmethyl-guanidine-acetic acid (GAS) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.105
Number of clusters	29
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.2309
ΔG_strain (kcal/mol)	0.0272

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1310	0	2.3811
	2	1258	0.0239	2.0663
	3	1251	0.0272	1.0705
	4	1096	0.1056	1.6195
	5	1094	0.1067	2.246
	6	1024	0.1458	2.2
	7	998	0.1610	2.5062
	8	943	0.1946	1.9373
	9	916	0.2118	1.899

3D View

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