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Schematic representation of the correlation between the 5P-1,6-DHN geometry relaxation and product release: (1) variation of distance (between Mg(II) and the aromatic ring of the product, (top, showing product release), (2) angle of C5(1,6-DHN)-C1(GPP)-C2(GPP) (medium, showing geometry relaxation), and (3) correlation between them over 100ps QM/MM equilibration of P5 final product (bottom, showing correlation).
