Metal Complexes of a Novel Schiff Base Based on Penicillin: Characterization, Molecular Modeling, and Antibacterial Activity Study

Table 4

Selected bond lengths and bond angles of metal complexes.

Complex	Atoms	Bond length (Å)	Bond energy; (Kcal/mol)	Atoms	Bond; angle	Bond angle energy	Final geom. energy
1a	N(3)-Co(34)	1.957	273.796	N(3)-Co(34)-N(20)	90.00	300.46	349.2538; (Kcal/mol); (0.556 au)
	N(20)-Co(34)	1.972	267.453	N(3)-Co(34)-N(35)	90.00	304.025
	Co(34)-N(35)	1.957	273.796	N(3)-Co(34)-N(52)	90.00	300.46
	Co(34)-N(52)	1.972	267.453	N(3)-Co(34)-O(104)	90.00	273.401
	Co(34)-O(104)	1.964	244.913	N(3)-Co(34)-O(113)	90.00	273.401
	Co(34)-O(113)	1.964	244.913	N(35)-Co(34)-N(20)	90.00	300.46
				N(52)-Co(34)-N(20)	90.00	296.982
				O(104)-Co(34)-N(20)	90.00	270.214
				O(113)-Co(34)-N(20)	90.00	270.214
				N(35)-Co(34)-N(52)	90.00	300.46
				N(35)-Co(34)-N(104)	90.00	273.401
				N(35)-Co(34)-N(113)	90.00	273.401
				N(52)-Co(34)-O(104)	90.00	270.214
				N(52)-Co(34)-N(113)	90.00	270.214
1b	N(2)-Ni(33)	1.870	313.824	N(2)-Ni(33)-N(19)	90.00	344.228	324.5763; (Kcal/mol); (0.517 au)
	N(19)-Ni(33)	1.885	306.275	N(2)-Ni(33)-N(34)	90.00	348.473
	N(34)- Ni(33)	1.870	313.824	N(2)-Ni(33)-N(51)	90.00	344.228
	N(51)- Ni(33)	1.885	306.275	N(34)-Ni(33)-N(19)	90.00	344.228
				N(51)-Ni(33)-N(19)	90.00	340.090
				N(34)-Ni(33)-N(51)	90.00	344.228
1c	N(2)-Cu(33)	2.016	181.007	N(2)-Cu(33)-N(19)	109.47	158.764	373.488; (Kcal/mol); (0.595 au)
	N(19)-Cu(33)	2.031	176.938	N(2)-Cu(33)-N(34)	109.47	160.587
	N(34)-Cu(33)	2.016	181.007	N(2)-Cu(33)-N(51)	109.47	158.764
	N(51)-Cu(33)	2.031	176.938	N(34)-Cu(33)-N(19)	109.47	158.764
				N(51)-Cu(33)-N(19)	109.47	156.977
				N(34)-Cu(33)-N(51)	109.47	158.764
1d	N(2)-Zn(33)	1.888	164.142	N(2)-Zn(33)-N(19)	109.47	193.167	352.3697; (Kcal/mol); (0.561 au)
	N(19)- Zn(33)	1.903	160.260	N(2)-Zn(33)-N(34)	109.47	195.503
	N(34)- Zn(33)	1.888	164.142	N(2)-Zn(33)-N(51)	109.47	193.167
	N(51)- Zn(33)	1.903	160.260	N(34)-Zn(33)-N(19)	109.47	193.167
				N(51)-Zn(33)-N(19)	109.47	190.879
				N(34)-Zn(33)-N(51)	109.47	193.167