N-[(4s,8e,11s)-4-[(1r)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-n-methylmethanesulfonamide (0LG) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.14
Number of clusters	34
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.9617
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1971	0	1.6795
	2	1569	0.1350	3.1351
	3	1451	0.1813	1.7234
	4	1222	0.2830	3.7349
	5	1013	0.3941	1.935
	6	610	0.6945	2.5007
	7	526	0.7822	3.5109
	8	520	0.7890	3.9119
	9	331	1.0565	2.8984
	10	259	1.2018	2.6052

3D View

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