Table 2.

A sketch of the trial Zn structures corresponding to the computed XANES spectra displayed in Figure 4. Color code in the insets is as follows. Zn is in cyan, Oxygen in red, Nitrogen in blue, Carbon in light‐grey, Sulphur in yellow, Hydrogen in green.

	Coordination and Geometry	Schematic Structure	PDB code (Zn atom numbering) and references
1	3 His 1 Cys Td		[a] 4ij2 (10870) [45] [b] 2znr (1434) [46] [c] 1v4p (3730) [47]
2	2 His 2 Cys Td		[a] 1rmd (916) [48] [b] 1x6 f (1369) [40] [c] 1a1 h (1164) [50]
3	1 His 3 Cys Td		[a] 1btk (2675) [51] [b] 2cup (1514) [52] [c] 1co4(591) [53]
4	2 His 1 Asp Td		[a]1f5 f (1369) [54] [b] 2nqj(4955) [55]
5	1 His 1 Asp (bidentate) 1 water Td		[a]1ci3 (1888) [56] [b] 1 h2b(5389) [57]
6	1 His 1 Cys 1 Glu (bidentate) 1 Asp 1 water Oh		2a21 (4102) [58]
7	7 waters Oh