Table 8.

Comparison of L- and S-N47S and L- and S-F114N bond distances, covalencies, and IEs.

	L-N47S	S-N47S	L-F114N	S-F114N	L-N47S	S-N47S	L-F114N	S-F114N	3JTB (1.8 Å)
	oxidized				reduced
Cu-S(Cys)	2.207	2.217	2.199	2.214	2.301	2.308	2.281	2.297	2.20
Cu-S(Met)	3.317	3.317	3.317	3.317	3.317	3.317	3.317	3.317	3.19
Cu-N(His)l	2.019	2.002	2.026	2.017	2.098	2.113	2.113	2.132	2.26
Cu-N(His)r	2.057	2.047	2.063	2.038	2.156	2.150	2.158	2.115	2.09
S(Cys)-Xla	3.548	3.439	3.529	3.439	3.493	3.439	3.498	3.439	3.49
S(Cys)-Xr	3.533	3.569	3.580	3.569	3.423	3.569	3.480	3.569	3.56
S(Cys)-O(H)(CO(1))	--	--	3.574	3.430	--	--	3.465	3.407	4.13
Cu-O(CO(2))	2.578	2.597	2.549	2.597	2.558	2.597	2.549	2.597	2.82
Cu-C(CO(3))	--	--	4.586	4.672	--	--	4.586	4.650	4.88
Cudb	40.0	44.6	38.4	41.2	4.58	4.47	4.35	4.18	IE (eV)
Spb	29.5	25.6	32.4	30.3	0.27	0.32	0.04	0.03	ΔIE (eV)
Cudc	46.1	49.9	43.8	45.8	−3.0	−3.1	−0.1	1.6	ΔSpb
Spc	35.7	30.2	39.0	35.6	−3.5	−3.8	−0.2	1.6	ΔSpc

^aX = N for large models and F for small models.

^bCSPA population analysis.

^cMulliken population analysis.