(2s,4s)-4-hydroxy-2-(1-methylethyl)-4-[(4r,13s)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-n-(2-methylpropyl)butanamide (3OX) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.125
Number of clusters	41
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1121
ΔG_strain (kcal/mol)	0.0320

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1614	0	1.6293
	2	1529	0.0320	1.2152
	3	1310	0.1235	2.8307
	4	1116	0.2184	2.5383
	5	1096	0.2292	1.8723
	6	1088	0.2335	1.7359
	7	977	0.2972	2.6427
	8	318	0.9619	1.8942
	9	304	0.9886	2.3555
	10	292	1.0124	2.4698

3D View

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