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. 2020 Apr 7;25(3):521–540. doi: 10.1007/s00775-020-01780-5

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© The Author(s) 2020

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Fig. 2 — The most stable structures for end-on binding of NNH₂, obtained at the TPSS/def2-SV(P) level of theory: a Fe6(HCA), b Fe6 and c Fe6(HNNH₂). The Fe, Mo, S, C, N, O and H atoms are orange, cyan, yellow, grey, blue, red and white, respectively. Hydrogen bonds to homocitrate and His-195 are indicated with broken lines