Table 4.

MM and MP2/6-31G(d) level equilibrium geometry of OBTZ

Coordinate	QM	MM	Difference
Bond length (Å)
S1-N2	1.683	1.636	−0.046
S1-O11	1.461	1.437	−0.024
S1-O12	1.461	1.437	−0.025
S1-C10	1.775	1.759	−0.016
N2-H2	1.023	1.016	−0.008
N2-C3	1.457	1.457	0.000
C3-H31	1.098	1.116	0.018
C3-H32	1.093	1.118	0.025
C3-N4	1.457	1.474	0.016
N4-H4	1.017	1.017	0.001
N4-C5	1.400	1.420	0.020
C5-C6	1.405	1.401	−0.004
C5-C10	1.410	1.416	0.006
C6-H6	1.089	1.080	−0.009
C6-C7	1.390	1.402	0.012
C7-H7	1.087	1.081	−0.006
C7-C8	1.399	1.400	0.001
C8-H8	1.086	1.082	−0.005
C8-C9	1.391	1.400	0.009
C9-H9	1.088	1.082	−0.006
C9-C10	1.398	1.408	0.010
Dihedrals (°)
C10-S1-N2-C3	47.4	50.7	3.3
S1-N2-C3-N4	−70.1	−73.4	−3.4
N2-C3-N4-C5	56.9	55.7	−1.1
C3-N4-C5-C10	−24.3	−22.8	1.4
N4-C5-C10-S1	6.6	4.8	−1.8
C5-C10-S1-N2	−17.3	−17.0	0.3
C10-C5-C6-C7	1.3	0.8	−0.5
C5-C6-C7-C8	−1.5	−0.2	1.3
C6-C7-C8-C9	0.9	−0.1	−1.0
C7-C8-C9-C10	−0.1	−0.3	−0.2
C8-C9-C10-C5	−0.1	0.9	1.0
Improper Dihedrals (°)
N2-S1-C3-H2	27.6	30.8	3.3
N4-C3-C5-H4	−2.8	−23.6	0.8
Angles (°)
N2-S1-O11	107.0	111.3	4.3
N2-S1-O12	107.0	109.9	2.9
N2-S1-C10	101.4	100.7	−0.7
O11-S1-O12	121.8	123.7	1.9
O11-S1-C10	108.5	103.7	−4.8
O12-S1-C10	109.2	104.5	−4.7
S1-N2-H2	109.2	107.6	−1.7
S1-N2-C3	111.5	113.3	1.8
H2-N2-C3	112.3	108.1	−4.2
N2-C3-H31	106.6	111.6	5.0
N2-C3-H32	108.9	109.3	0.4
N2-C3-N4	110.3	108.0	−2.3
H31-C3-H32	108.8	106.9	−1.9
H31-C3-N4	113.5	111.3	−2.2
H32-C3-N4	108.6	109.7	1.1
C3-N4-H4	113.9	111.9	2.0
C3-N4-C5	117.7	116.0	−1.7
H4-N4-C5	113.3	115.1	1.8
N4-C5-C6	120.1	117.6	−2.5
N4-C5-C10	122.0	122.8	0.8
C6-C5-C10	117.7	119.6	1.9
C5-C6-H6	119.0	120.2	1.2
C5-C6-C7	121.0	120.4	−0.5
H6-C6-C7	120.1	119.4	−0.7
C6-C7-H7	119.2	120.1	0.9
C6-C7-C8	120.6	120.0	−0.6
H7-C7-C8	120.1	119.9	−0.2
C7-C8-H8	120.5	120.1	−0.4
C7-C8-C9	119.3	120.1	0.8
H8-C8-C9	120.2	119.8	−0.3
C8-C9-H9	120.8	120.0	−0.8
C8-C9-C10	120.1	120.3	0.2
H9-C9-C10	119.1	119.7	0.6
S1-C10-C5	120.8	120.4	−0.4
S1-C10-C9	118.0	120.0	2.0
C5-C10-C9	121.2	119.5	−1.7