N~3~-cyclopropyl-n~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide (GK5) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.075
Number of clusters	27
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.9213
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2110	0	0.6064
	2	2053	0.0162	1.3405
	3	1713	0.1234	1.5458
	4	878	0.5192	1.4375
	5	837	0.5475	1.8138
	6	830	0.5525	1.16
	7	750	0.6125	1.7043
	8	458	0.9046	0.9267
	9	212	1.3607	1.78

3D View

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