5-acetamido-1,3,4-thiadiazole-2-sulfonamide (AZM) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.03
Number of clusters	28
Number of clusters representing 95%	3

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.8825
ΔG_strain (kcal/mol)	0.4183

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	4566	0	0.9418
2	2683	0.3148	0.3355
3	2253	0.4183	0.1879

3D View