TABLE 2.

Vacuum structures of the Fe(Por)(Im)(O/OH/H₂O)(Im) model

			Distance to Fe (PM)
Ox. state	Ligand	His	NPor	NHis	O	O–N/H
III	H2O	HID	205–209	222	219	267/104
III	OH−	HID	201–202	207	180	292/100
III		HIE	201–202	206	184	282/178
III*		HIP	201–202	201	188	255/148
III	O2−	HIE	201–203	219	170	271/165
IV*	H2O	HID	196–202	197	194	253/105
IV	OH−	HID	201–202	209	171	253/111
IV		HIE	198–202	205	182	284/180
IV		HIP	195–203	201	186	268/161
IV		Arg	201–204	200	189	269/163
IV	O2−	HIE	202–203	217	166	286/182
IV		HIP	202–203	213	168	255/142
IV		Arg	202	212	167	277/172
V	O2−	HIE	200–201	211	166	282/179
V		HIP	200	209	167	270/164
Crystal			197–205	214	192	270/−

^*Fixed N–H distance.