. Author manuscript; available in PMC: 2008 Aug 27.

Published in final edited form as: Biochemistry. 2006 Oct 3;45(39):11915–11933. doi: 10.1021/bi0613269

Table 4.

Key structural parameters for the QM/MM-optimized complete models of F₄₃₀ and F₃₃₀

Model	1*	3*	4*
Description	Ni(II)F₄₃₀	Ni(II)F₃₃₀	Ni(II)F₃₃₀
Ni – N (A) (Å)	1.919	1.901	1.908
Ni – N (B) (Å)	1.922	1.910	1.922
Ni – N (C) (Å)	1.936	1.903	1.914
Ni – N (D) (Å)	1.872	1.947	1.876
C17c – O (Å)	1.281	1.232	1.454
O – H (Å)	N/A	N/A	0.977
τ (H-C-O-H)	N/A	N/A	53.3°
Fold angle^a	60.20°	61.51°	56.22°
Energy (eV)^b	-408.35	-416.26	-416.92

See Table 3 for a definition of the fold angle.

Note that a direct comparison of the computed total energies is only meaningful for the isomers 3* and 4*.