Fig. 11. RB3LYP/6-31+G* geometries for the Mg²⁺–Ins(1,3,4,5,6)P ₅ species predominant under simulated cellular conditions. [Mg(H₃L)]^6– (a), [Mg₄(H₂L)] (c,d). In (a), the relevant intramolecular hydrogen bonds are shown as dashed lines with H···O distances in Å. In (b), the electrostatic potential of (a) is mapped onto an isodensity surface (isodensity value = 0.0004 e). Color code: C (grey), H (white), O (red), P (orange), Mg (yellow).