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Contours of glucose H2 and H4 proton density around caffeine, averaged over the entire simulation, contoured at a density 1.5 times bulk density. As can be seen, at this lower density contour, bands of glucose density encage the molecule, reaching from the density caps representing the predominant stacked positions to the equatorial plane, where the glucose makes a hydrogen bond to the O6 atom of the caffeine molecule.
