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	29
Number of clusters representing 95%	3

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.4516
ΔG_strain (kcal/mol)	0

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	4664	0	0.375
2	4476	0.0243	0.9452
3	292	1.6408	0.9709

3D View