. Author manuscript; available in PMC: 2013 Sep 16.

Published in final edited form as: J Med Chem. 2011 Sep 8;54(19):6612–6623. doi: 10.1021/jm2004283

Table 3.

Average over the last ~98 ns of MD simulation for 3 within FAAH and in solution.

	δ	θ	τ	χN
Mnr A	1.31 (±0.03)	1.53 (±0.03)	8.18 (±0.02)	16.62 (±0.04)
Mnr B	1.30 (±0.03)	1.63 (±0.02)	8.22 (±0.02)	16.74 (±0.04)
FAAH	1.31 (±0.03)	1.59 (±0.02)	8.20 (±0.01)	16.68 (±0.03)
Water box	−0.05 (±0.03)	0.03 (±0.02)	8.41 (±0.02)	16.64 (±0.04)

δ: R₂N–C–N–H dihedral angle.θ: torsion improper centered on the secondary amine nitrogen. τ: mean twisting angle between the C–N bond. χ_N: out-of plane bending angle, measure of the degree of pyramidalization at the N atom. The standard error of the mean is reported in brackets. Angles are expressed in degrees.