Table 3. Cu–Ligand Distances (in Å) from QM/MM Optimized Models Compared to Averaged EXAFS Distances.

	Cu–SCys112	Cu–NδHis117	Cu–NδHis46	Cu–SMet121	Cu–OGly45
A	2.18	1.94	1.94		2.75
B	2.17	1.94	1.94	3.05	2.91
C	2.16	1.93	1.93	3.09	2.88
D	2.16	1.90	1.91	3.09	2.88
E	2.15	1.89	1.91	3.00	2.95
F	2.14	1.89	1.90	3.07	2.95
G	2.13	1.87	1.90	3.10	2.90
EXAFS36	2.12	1.90	1.90	3.39	2.82