. 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 2.

Average over the last ~98 ns of MD simulation for the 2 inhibitor within FAAH and in water.

	δ	θ	τ	χN
Mnr A	−5.87 (±0.03)	4.24 (±0.03)	11.32 (±0.03)	23.15 (±0.05)
Mnr B	−4.57 (±0.03)	4.97 (±0.02)	11.01 (±0.02)	22.35 (±0.05)
FAAH	−5.22 (±0.03)	4.61 (±0.02)	11.16 (±0.02)	22.74 (±0.04)
Water box	−0.05 (±0.03)	−0.01 (±0.02)	8.48 (±0.02)	16.78 (±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.