(5r,8s,11s)-5-methyl-8-(propan-2-yl)-11-[(1e)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (L6G) 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	43
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.4464
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	4705	0	0.3173
	2	1535	0.6633	0.9767
	3	1407	0.7148	1.0047
	4	542	1.2797	2.2345
	5	533	1.2897	1.0629
	6	342	1.5524	0.4857
	7	341	1.5541	1.6493
	8	340	1.5559	1.731

3D View

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