Table 3.

The average bond length and bond angle of toluene over the 5 nm simulation alongside QM structure calculations using the B3LYP method

Bond angle	QM (∘)	MD* (∘)	Bond length	QM (nm)	MD (nm)
C1-C2-C3	120.777	120.499 ± 5.317	C1-C2	0.151	0.151
C1-C2-C4	121.054	120.139 ± 5.467	C2-C3	0.140	0.140
C2-C3-C5	121.046	118.151 ± 4.418	C2-C4	0.140	0.140
C2-C4-C6	121.059	118.135 ± 4.430	C3-C5	0.140	0.140
C3-C2-C4	118.160	114.956 ± 4.210	C4-C6	0.140	0.140
C3-C5-C7	120.176	117.971 ± 4.276	C5-C7	0.140	0.140
C4-C6-C7	120.162	117.971 ± 4.329	C6-C7	0.140	0.140
C5-C7-C6	119.397	116.543 ± 4.276	C1-H1	0.110	0.110
H1-C1-H2	107.379	107.176 ± 5.633	C1-H2	0.110	0.110
H1-C1-H3	107.929	107.406 ± 6.789	C1-H3	0.110	0.110
H2-C1-H3	107.182	106.706 ± 6.760	C3-H4	0.109	0.109
H1-C1-C2	111.470	111.419 ± 7.275	C4-H5	0.109	0.109
H2-C1-C2	111.166	111.214 ± 6.784	C5-H6	0.109	0.109
H3-C1-C2	111.502	111.477 ± 6.039	C6-H7	0.109	0.109
C2-C3-H4	119.377	120.764 ± 7.447	C7-H8	0.109	0.109
C2-C4-H5	119.731	120.772 ± 7.371
C3-C5-H6	119.753	119.089 ± 7.547
C4-C6-H7	119.733	118.286 ± 7.824
C5-C3-H4	119.578	117.450 ± 7.686
C6-C4-H5	119.570	117.416 ± 7.616
C5-C7-H8	120.287	120.497 ± 7.541
C6-C7-H8	120.316	119.492 ± 7.710
C7-C6-H7	120.105	120.107 ± 7.541
C7-C5-H6	120.071	119.287 ± 7.785

The standard deviation of the bond length was less than 0.0001