. Author manuscript; available in PMC: 2020 Sep 10.

Published in final edited form as: J Chem Theory Comput. 2019 Aug 29;15(9):4982–5000. doi: 10.1021/acs.jctc.9b00327

Table 6.

Bond lengths, valence angles, and dihedral angles for model compound M2. Bond lengths are in Å, while valance angles and dihedral angles are in degrees.

	QM	Additive		Drude
	QM	MM	MM-QM	MM	MM-QM
BONDS
C1-C2	1.526	1.532	0.006	1.524	−0.002
C2-C3	1.522	1.531	0.008	1.523	0.001
C2-N	1.459	1.427	−0.032	1.444	−0.015
N-C	1.367	1.338	−0.028	1.358	−0.009
C-CT	1.516	1.506	−0.010	1.524	0.008
C-O	1.234	1.224	−0.011	1.257	0.023
Average			−0.010		0.000
Standard deviation			0.020		0.010
ANGLES
N-C2-C1	111.20	110.90	−0.40	113.40	2.20
N-C2-C3	109.10	109.50	0.40	111.70	2.70
C1-C2-C3	112.50	110.90	−1.60	107.70	−4.80
C2-N-C	121.50	123.60	2.10	120.80	−0.60
N-C-CT	115.40	116.10	0.70	121.80	6.50
N-C-O	122.30	123.10	0.80	124.80	2.40
O-C-CT	122.30	120.80	−1.50	113.40	−8.90
Average			0.07		−0.09
Standard deviation			1.32		5.19
DIHEDRALS
C1-C2-N-C	−77.8	−78.9	−1.2	−74.9	2.8
C3-C2-N-C	157.6	158.4	0.8	163.2	5.6
Average			−0.2		4.2
Standard deviation			1.4		1.9

The average and standard deviations of the difference between the MM and QM values (MM-QM) for the Bond Lengths, Angles and Dihedrals for M2 are also presented pictorially in Figure S1 of the SI file.