. 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 1.

Average over the last ~98 ns of MD simulation for the 1 inhibitor within FAAH and in water.

	δ	θ	τ	χN
Mnr A	−6.42 (±0.03)	6.63 (±0.03)	13.01 (±0.03)	23.15 (±0.05)
Mnr B	−6.29 (±0.03)	3.38 (±0.02)	11.01 (±0.03)	22.34 (±0.05)
FAAH	−6.35 (±0.03)	5.00 (±0.02)	12.01 (±0.02)	22.75 (±0.04)
Water box	0.41 (±0.04)	0.21 (±0.02)	8.51 (±0.02)	16.81 (±0.04)

δ: R₂N–C–N–H dihedral angle.θ: improper torsion 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.