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The distribution of electronic charge in some biologically active amines

The charges within spheres centred on the atomic nuclei in acetylcholine, neutral and monocationic forms of dopamine and histamine, and neutral and zwitterionic forms of γ-aminobutyric acid are calculated. Values of the charges, together with those appropriate for spheres of a size slightly larger and slightly smaller than the covalent radius are presented. Although structural formulae are normally drawn with positive charges localized on specific atoms, the calculations suggest that this sort of detail does not correspond with reality. In consequence many of the notional pictures of the electronic structure of the binding sites of neuro-transmitter receptors may be in error.