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

X-rayMM+PM3DFT

S(1)–O(2) –Cu(1)117.70125.33113.23118.40
S(1)–O(3)–Cu(1)A131.60127.41127.47127.00
O(1)–Cu(1)–O(5)91.3694.9694.0891.08
O(1)–Cu(1)–N(1)92.2092.2096.6088.50
O(5)–Cu(1)–N(1)165.60119.10109.97121.52
O(1)–Cu(1)–O(2)175.60175.60167.89177.09
O(1)–Cu(1)–O(3)A96.8285.4786.2693.40
O(5)–Cu(1)–O(3)A89.1292.1092.7294.76
N(1)–Cu(1)–O(3)A104.10146.00156.77143.00