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. Author manuscript; available in PMC: 2012 Sep 22.
Published in final edited form as: J Phys Chem B. 2011 Aug 30;115(37):10957–10966. doi: 10.1021/jp2021352

Figure 13.

Figure 13

The probability of observing an angle cosθ between the water bond vectors and the normal to the caffeine surface plane, for water molecules in a cylinder of radius 0.675 Å centered on the midpoint of the C4-C5 bond of the caffeine, and within 4.5 Å of the surface.