6-o-cyclohexylmethyl guanine(CMG) 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	36
Number of clusters representing95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.6766
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	3190	0	0.584
	2	2436	0.1596	0.8888
	3	1991	0.2791	0.5905
	4	484	1.1166	0.9439
	5	463	1.1429	0.9983
	6	422	1.1978	1.0089
	7	373	1.2709	0.6174
	8	170	1.7362	1.3372
	9	120	1.9425	1.4239

3D View

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