O6-cyclohexylmethoxy-2-(4'-sulphamoylanilino) purine (4SP) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.09
Number of clusters	35
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.5832
ΔG_strain (kcal/mol)	0.6649

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2121	0	2.5412
	2	1955	0.0482	1.3139
	3	1315	0.2830	2.9741
	4	999	0.4458	1.0297
	5	982	0.4560	1.2458
	6	715	0.6439	2.2324
	7	690	0.6649	0.8692
	8	629	0.7198	1.0854

3D View

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