Density Functional Theory Study on Conformers of Benzoylcholine Chloride

Table 1

Five essential torsion angles for all the conformers of BzChCl.

Torsion Angles (°)	Exp. [6]	Conformer I	Conformer II	Conformer III	Conformer IV
𝜏𝟏[C(21)-O(20)-C(1)-C(4)]	167.9	115.02	83.64	−179.64	136.13
𝜏𝟐[O(20)-C(1)-C(4)-N(19)]	84.7	−81.83	−153.87	−179.83	−87.70
𝜏𝟑[C(1)-C(4)-N(19)-C(11)]	171.4	−172.97	−49.28	−61.10	174.13
𝜏𝟒[C(1)-C(4)-N(19)-Cl(34)]	—	−112.83	−105.05	−179.75	−166.48
𝜏𝟓[O(22)-C(21)-O(20)-C(1)]	5.2	−9.68	−0.87	0.00	−3.70