Since we were interested in comparing not just acceptance rate but how these moves fared at substantially decorrelating ligand orientation within the binding site by sampling across different binding modes, we also monitored the angle by which each move rotated the ligand. Specifically, when a move was accepted, we calculated the angle of rotation by first calculating the rotation matrix needed to generate the final ligand positions from the initial ligand positions, then calculating the angle of rotation ✓ by Eq 5, where R is the rotation matrix.