Table 7.

Geometric criteria to identify conformations from molecular dynamics simulations as catalytically active binding poses for hydroxylation of aromatic or aliphatic C−H sites of metabolism (SOMs). Unless noted otherwise, these criteria were derived from combined QM/MM studies of Mulholland and co‐workers.63

Type of hydroxylation	Distance criteria	Angle criteria
aromatic	distance carbon of site of metabolism to ferryl oxygen	CSOM‐HSOM‐OFe angle should not be between 140° and 220°[a]
	(CSOM‐OFe)<0.35 nm
aliphatic	distance of hydrogen of site of metabolism to ferryl oxygen	HSOM‐OFe‐Fe angle should be between 110° and 130°
	(HSOM‐OFe)<0.35 nm

[a] Adapted from ref. 32.