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Table 4 Natural atomic charges (a.u.) on nitrogen and oxygen nuclei of PCU-lactam, PCU-lactim and PCU-lactone models obtained from NBO analysis [B3LYP/6-311G(d,p)]

From: Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

Atom Lactam Lactim Lactone
N 1 /O 1 −0.65213 −0.56236 −0.58068
O 2 −0.63617 −0.69693 −0.59012
O 3 −0.74727 −0.73899 −0.73981
N 4 −0.65298 −0.65717 −0.60787
O 5 −0.63987 −0.62519 −0.65063