. Author manuscript; available in PMC: 2020 Dec 16.

Published in final edited form as: Inorg Chem. 2019 Dec 2;58(24):16487–16499. doi: 10.1021/acs.inorgchem.9b02432

Table 2.

DFT-Computed Bond Lengths (Å) and Angles (deg) for 1^ox-CN and 2^ox-CN Compared to Those for QM/MM-Optimized Cys/CN-Bound Fe^III-CDO Active Sites

species	Fe–S	Fe–C	Fe–N_(His/TIP) (av)	Fe–C–N	N–Fe–C_CN	ref
1^ox-CN	2.18	1.91	2.17	176.3	173.6	this work
2^ox-CN	2.20	1.90	2.17	175.8	172.3	this work
(l-Cys/CN)-Fe^III-CDO cross-linked (α-CDO)	2.28	1.95	2.07	169.2	168.6	30
(l-Cys/CN)-Fe^III-CDO non-cross-linked (β-CDO)	2.26	1.95	2.05	176.3	172.6	30