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Geometric parameters for the optimized geometries (distances in A, angles in degrees)
| Complexes | d(Cu-Cu) | d(Cu-O) | φ(CuOOCu) |
|---|---|---|---|
| TYR/O2/deprotonated kojic acid | 3.2 | 4.33/4.34 | 111.0 |
| TYR/O2/deprotonated 4-hydroxybenzaldehyde | 3.31 | 4.3/4.06 | 118.5 |
| TYR/O2/o-toluate | 3.77 | 3.7–4.2/4.1–3.9 | 164.6 |
| TYR/O2/benzoate | 3.68 | 2.05–2.24 | 125.2 |
| TYR/O2/2,6-dimethylbenzoate | 3.88 | 2.25–3.6/2.06–3.7 | 125.2 |
| TYR/O2/phenolate | 3.33 | 3.97/4.17 | 119.0 |
| TYR/O2/2-APO− | 4.31 | 3.54/5.31 | 163.0 |
