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	27
Number of clusters representing 95%	3

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.5517
ΔG_strain (kcal/mol)	0.1440

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	5024	0	0.9907
2	3939	0.1440	0.641
3	789	1.0962	0.7786

3D View