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. Author manuscript; available in PMC: 2010 Jun 10.

Published in final edited form as: J Am Chem Soc. 2009 Jun 10;131(22):7869–7878. doi: 10.1021/ja901868q

Table 1.

Geometric Parameters and Fe-S Covalencies of Computational Models A, B, C and the Experimental Values (in Bold).

		Distances (Å)				Angles (°)^a		%S_3p
		Fe-S	Fe-N	Fe-L_axial	N- - - S	Fe-S-C	N-Fe-S-C	π	Σ	Total
Substrate Bound		*2.36*	*2.05*			*108–112*	7–17			41±2
A	S=5/2	2.31	2.09			106	38	26	21	47
B	S=5/2	2.32	2.08		3.41	112	14	18	22	40
Resting Ferric		*2.22*	*2.00*	*2.0*		*106*	11			69±2
A+H₂O	S=1/2	2.21	2.01	2.17		112	47	22	52	74
B+H₂O	S=1/2	2.22	2.01	2.15	3.58	113	39	17	52	69
C+H₂O	S=1/2	2.23	2.02	2.09	3.37	116	9	15	52	67