Table 3.

Interatomic distances (Å) of key atoms in the optimized intermediates^a.

Intermediates	Fe-Oa	Oa-Ob	Ob-O (W1)	Oc-O(W1)	Od-O (W2)	Cu-O (W3)	Oa-O (W3)
1				2.850	2.746
2	1.879	1.301	3.652	2.871	2.744
3	1.891	1.307	2.801	2.561	2.528
4	1.856	1.449	2.953	2.743	2.716
5	1.866	1.465	2.791	2.581	2.503
6	1.887	1.479	2.528	2.558	2.677
7	1.658	2.631	2.758	2.807	2.690
8	1.941	1.328	3.073	2.891	2.745
9	1.918	1.336	2.593	2.481	2.567
10	1.827	1.443	3.090	2.745	2.744
11	1.844	1.453	2.726	2.532	2.532
12	1.908	1.484	2.506	2.650	2.712
12a	1.875	1.489	2.497	2.668	2.708
13	1.660	2.650	2.865	2.954	2.722
14	1.676	2.646	2.862	2.954	2.723	2.037	2.601
15	1.841	2.514	2.713	2.967	2.750	1.904	2.804
16	1.928	2.710	2.713	2.738	2.722	1.926	2.510
17	2.057	2.582	2.670	2.701	2.697	2.068	2.742
18				2.758	2.692	2.042
19				2.815	2.717	2.227

^aOxygen symbols, O_a, O_b, Oc, and O_d, are shown in Figure 2. O_a and O_b are oxygen atoms to be reduced to 2H₂O, O_c, and O_d are oxygen atoms of phenol (Tyr244) and −CH₂OH, respectively.