In this work, we have applied different quantum chemical methods and analysis tools to determine the overall tendencies in Zn(II) coordination with acetate/imidazole ligands in Aβ-Zn(II) complexes in order to elucidate the preferred Zn(II) coordination modes. Through our calculations, we have been able to indicate that a preference for tetrahedral arrangements and a mixture of acetates and histidines is present. Therefore, it is interesting to determine how much of the trend from quantum calculations recapitulates what is found experimentally in Aβ-Zn(II) systems. In Table we list ten PDB entries for Aβ-Zn(II) complexes, which we divide in two groups, depending on whether the metal is coordinated to Aβ exclusively or including other proteins. We find that the most likely coordinations are those with to 1/2 acetate-type sidechains (Glu or Asp) and 2/3 imidazole sidechains from histidines, in excellent agreement with our predictions. Thus, the inherent stability of the first coordination shells which we have determined seems the primary leading factor determining the coordination of Aβ-Zn(II) structures.