[4-(4-acetylamino-phenyl)-3,5-dioxo-4-aza-tricyclo[5.2.2.0 2,6]undec-1-ylcarbamoyloxy]-acetic acid (FRA) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.06
Number of clusters	22
Number of clusters representing 95%	6

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.0570
ΔG_strain (kcal/mol)	0.4469

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3569	0	0.9169
2	1820	0.3988	0.9429
3	1678	0.4469	0.8891
4	997	0.7552	1.1437
5	899	0.8164	1.1379
6	733	0.9373	1.3093

3D View