Table 1.

Selected distances between irons and atoms in their first coordination sphere for our QM/MM model of the reduced form: MMOH_red and the experimental structure.^a

Distance (Å)	Model QM/MM	Model QM	Crystal protomer β	Deviation QMMM/Protomer β	Deviation QM/Protomer β	Deviation QMMM/QM	Deviation Protomer β/Protomer α
Fe2-Fe1	3.289	3.636	3.267	0.022	0.369	−0.347	−0.046
O3-Fe1	2.047	2.120	2.064	−0.017	0.056	−0.073	−0.069
O5-Fe1	2.039	2.066	2.283	−0.244	−0.217	−0.027	0.051
N7-Fe1	2.158	2.219	2.196	−0.038	0.023	−0.061	−0.083
O11-Fe1	2.475	2.246	2.315	0.160	−0.069	0.229	−0.126
O13-Fe1	2.109	2.140	2.184	−0.075	−0.044	−0.031	−0.301
O14-Fe1	2.312	2.346	2.528	−0.216	−0.182	−0.034	0.148
O6-Fe2	2.097	2.098	2.295	−0.198	−0.197	−0.001	0.015
O8-Fe2	1.950	1.964	2.070	−0.120	−0.106	−0.014	0.073
O10-Fe2	2.220	2.292	2.366	−0.146	−0.074	−0.072	−0.071
O11-Fe2	2.265	2.163	2.262	0.003	−0.099	0.102	−0.188
N12-Fe2	2.110	2.148	2.162	−0.052	−0.014	−0.038	−0.008
O14-Fe2	2.910	3.201	2.654	0.256	0.547	−0.291	−0.022
RMSD (A)				0.147	0.213	0.148	0.121