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. 2017 Feb 13;2(2):536–545. doi: 10.1021/acsomega.6b00521

Figure 3.

Figure 3

Comparison of the axial and equatorial isomers of 3, showing also the Gln173 residue that can interact with O2–. The structures were optimized in the triplet states (S = 1) with the TPSS-D3 functional and the def2-SV(P) basis set. The corresponding bond lengths are shown in Table 2.