Table 2. Comparison of selected X-ray and DFT geometrical parameters (Å, °).

Bonds/angles	X-ray	B3LYP/6–311G(d,p)
C1A—N1A	1.4597 (17)	1.40941
C1A—N2A	1.4646 (19)	1.35557
C1A—C2A	1.5079 (17)	1.43731
C1A—H1A	0.9800	1.03211
N1A—C9A	1.3944 (17)	1.42420
N1A—H1N1	0.873 (19)	1.00630
O1A—C3A	1.3693 (18)	1.40953
O1A—H1OA	0.86 (2)	0.97032
C2A—C7A	1.388 (2)	1.42763
C2A—C3A	1.3923 (19)	1.42630
N2A—C11A	1.4081 (17)	1.36897
N1A—C1A—N2A	106.61 (11)	115.07
N1A—C1A—C2A	110.09 (11)	125.03
N2A—C1A—C2A	109.23 (11)	109.89
N1A—C1A—H1A	110.3	110.17
N2A—C1A—H1A	110.3	110.03
C2A—C1A—H1A	110.3	110.08
C9A—N1A—C1A	117.08 (11)	117.82
C9A—N1A—H1N1	115.0 (12)	114.98
C3A—O1A—H1OA	106.1 (14)	107.84