(6r,21as)-17-chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1h,5h-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraaza-cycloheptadecine-5,8,12,21(9h,13h,21ah)-tetrone (T76) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.085
Number of clusters	31
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.7508
ΔG_strain (kcal/mol)	1.0684

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	3159	0	1.3983
	2	1730	0.3565	1.8905
	3	1317	0.5181	1.8824
	4	1221	0.5629	1.8899
	5	1197	0.5746	1.3067
	6	520	1.0684	1.2174
	7	467	1.1320	1.5375
	8	291	1.4121	1.8584

3D View

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