Journal of Chemistry

Research Article

Coordination Chemistry, Antibacterial Screening, and In Silico ADME Study of Mononuclear NiII and CuII Complexes of Asymmetric Schiff Base of Streptomycin and Aniline

Table 3

Selected bond lengths, bond angles, and energy parameters of metal complexes.
ComplexAtomsBond length (Å)AtomsBond angle (°)Optimized energy (Kcal/mol)
Complex 4O (77)-Ni (76)
O (80)-Ni (76)
N (66)-Ni (76)
N (37)-Ni (76)
N (39)-Ni (76)
N (68)-Ni (76)
C (61)-N (68)
C (32)-N (39)		1.851
1.861
1.332
1.307
1.887
1.895
1.286
1.281		O (77)-Ni (76)-O (80)
O (77)-Ni (76)-N (66)
O (77)-Ni (76)-N (37)
O (77)-Ni (76)-N (39) O (77)-Ni (76)-N (68)
O (80)-Ni (76)-N (66)
O (80)-Ni (76)-N (37)
O (80)-Ni (76)-N (39)
O (80)-Ni (76)-N (68)
N (66)-Ni (76)-N (37)
N (66)-Ni (76)-N (39)
N (66)-Ni (76)-N (68)
N (37)-Ni (76)-N (39)
N (37)-Ni (76)-N (68)
N (39)-Ni (76)-N (68)
Ni (76)-N (68)-C (69)
Ni (76)-N (68)-C (61)
Ni (76)-N (66)-C (75)
Ni (76)-N (66)-C (59)
Ni (76)-N (39)-C (40)
Ni (76)-N (39)-C (32)
Ni (76)-N (37)-C (46)
Ni (76)-N (37)-C (30)		67.246
159.305
92.820
84.375
82.878
92.108
159.574
85.665
83.089
107.874
95.903
93.606
88.044
99.408
165.518
116.664
114.392
123.069
130.059
123.817
120.999
127.313
128.841		493.4026
Octahedral geometry
Stretch: 105.9509
Bend: 229.2888
Stretch-bend: 7.6676
Torsion: 113.0913
Non-1, 4 VDW: -38.2430
1, 4 VDW: 102.3171
Dipole/dipole: -26.6702
Complex 5N (66)-Cu (76)
N (37)-Cu (76)
N (39)-Cu (76)
N (68)-Cu (76)
C (61)-N (68)
C (32)-N (39)		1.869
1.920
1.328
1.380
1.291
1.270		N (66)-Cu (76)-N (37)
N (66)-Cu (76)-N (39)
N (66)-Cu (76)-N (68)
N (37)-Cu (76)-N (39)
N (37)-Cu (76)-N (68)
N (39)-Cu (76)-N (68)
Cu (76)-N (68)-C (69)
Cu (76)-N (68)-C (61)
Cu (76)-N (66)-C (75)
Cu (76)-N (66)-C (59)		112.055
114.873
100.215
93.120
128.136
109.129
126.904
119.491
116.111
129.044		991.4023
Tetrahedral geometry
Stretch: 281.4662
Bend: 206.2694
Stretch-bend: 32.5374
Torsion: 123.9495
Non-1, 4 VDW: 218.1859
1, 4 VDW: 149.6583
Dipole/dipole: -20.6644