Figure_9.tif (1.51 MB)
Hydroxyl dihedral distribution.
figure
posted on 2013-10-01, 02:20 authored by Ryan G. Coleman, Michael Carchia, Teague Sterling, John J. Irwin, Brian K. ShoichetA) Distribution of dihedral angles in radians for hydroxyls adjacent to any aromatic six-membered rings in the Cambridge Structural Database[133]. Inset images show a phenol with the dihedral angle marked, B) is an example of off-planar aromatic hydroxyls produced by DOCK3.5.54, DOCK3.6 or in this paper as the “No Reset” option, C) is the Reset Hydroxyl version. The bin from 3.1 to −3.1 is shown only at left.
