Synthesis, Molecular Modeling, and Biological Activity of Zinc(II) Salts with 1,4-Bis(benzimidazol-2-yl)benzene

Table 5

Molecular modeling data.

Compound	Bond length (Å)				Bond angle (degrees)
A	—		—		—		—		—		—
B	1Zn-2N	1.76	2Zn-6N	1.79	2N-1Zn-3N	109.30	2N-1Zn-1Cl	110.94	2N-1Zn-2Cl	109.30	3N-1Zn-2Cl	109.26
	1Zn-1Cl	2.10	2Zn-4Cl	2.10	3N-1Zn-1Cl	108.96	1Cl-1Zn-2Cl	109.07	4N-2Zn-3Cl	108.45	4N-2Zn-4Cl	110.62
	1Zn-3N	1.82	3Zn-9N	1.76	4N-2Zn-6N	110.85	6N-2Zn-3Cl	110.64	6N-2Zn-4Cl	107.28	9N-3Zn-10N	109.90
	1Zn-2Cl	2.10	3Zn-5Cl	2.10	9N-3Zn-5Cl	109.93	9N-3Zn-6Cl	110.07	10N-3Zn-9N	109.90	10N-3Zn-5Cl	109.92
	2Zn-4N	1.77	3Zn-1O	1.82	5Cl-3Zn-6Cl	109.41
	2Zn-3Cl	2.10	3Zn-6Cl	2.10
C	1Zn-2N	1.76	2Zn-4N	1.78	2N-1Zn-1Br	110.94	3N-1Zn-2Br	109.30	3Br-2Zn-7N	111.25	9N-3Zn-10N	110.07
	1Zn-1Br	2.28	2Zn-3Br	2.28	2N-1Zn-2Br	109.30	3N-1Zn-2Br	109.24	4Br-2Zn-7N	105.26	10N-3Zn-5Br	110.06
	1Zn-3N	1.82	2Zn-7N	1.79	2N-1Zn-3N	109.31	4N-2Zn-3Br	107.01	9N-3Zn-5Br	110.04	10N-3Zn-6Br	109.87
	1Zn-2Br	2.27	2Zn-4Br	2.28	3N-1Zn-1Br	108.74	4N-2Zn-4Br	111.23	9N-3Zn-6Br	110.08	5Br-3Zn-6Br	106.67
					4N-2Zn-7N	111.23
D	Zn-1N	1.75	Zn-2O	1.78	1N-Zn-2N	109.45	1N-Zn-1O	72.53	1O-An-2O	110.83	1O-Zn-2N	110.80
	Zn-1O	1.77	Zn-2N	1.78	1N-Zn-2O	108.16
E	Zn-N	1.79	Zn-2O	1.75	N-Zn-1O	98.379	N-Zn-3O	141.88	1O-Zn-3O	94.25	1O-Zn-2O	138.06
	Zn-1O	1.76	Zn-3O	1.78	N-Zn-2O	95.25