Table 4: Bond angles of complex [Cu2(Saes)2(H2O)2] in degrees.

[Cu2(Saes)2(H2O)2]X-rayMM+PM3DFT

O(1)–Cu(1)–O(2)168.87176.80171.77158.00
N(1)–Cu(1)–O(5)166.9142.60110.77124.00
O(1)–Cu(1)–N(1)94.0892.4197.3190.30
O(2)–Cu(1)–N(1)97.0485.8690.2496.04
O(1)–Cu(1)–O(5)85.7491.7090.8885.06
O(2)–Cu(1)–O(5)83.5694.8089.43107.00
O(1)–Cu(1)–O(3)87.3289.0084.2885.00
O(2)–Cu(1)–O(3A89.5489.1087.4991.00
N(1)–Cu(1)–O(3)A103.30158.2156.41163.01
O(5)–Cu(1)–O(3)A89.7088.392.6888.68