(5r,8s,11s)-5-methyl-8-(propan-2-yl)-11-[(1e)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (L6G) Summary

QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.3998
ΔGstrain (kcal/mol) -0.010
 
M06 level
ΔGdist (kcal/mol) 1.7662
ΔGstrain (kcal/mol) 1.6008
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.5235 0.49 0.9187 1.8013
2 0.8126 0.8828 0.2257 1.2007
3 0.961 0.4236 0 0
4 2.2277 0.399 3.2606 1.1937
5 1.2984 0.5899 4.2194 4.3243
6 0.391 0.4669 1.5075 4.3359
7 2.0108 0.5384 3.3196 3.0057
8 1.6007 0.5931 2.3965 3.6562
3D View
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Bioactive Conformational Ensemble Energies