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. Author manuscript; available in PMC: 2013 Sep 27.
Published in final edited form as: J Phys Chem B. 2012 Sep 13;116(38):11701–11711. doi: 10.1021/jp303910u

Figure 6.

Figure 6

Probability of the cosine of the angle between the normal vector to the caffeine plane and the normal vector to each of the glucose anomers whose centers of mass were within 5 Å of the center of mass of the caffeine molecule. The caffeine plane was defined using the atoms N3, N1, and C5, the glucose plane was defined using the atoms C1, C3, and C5. The angular distribution for the α anomer is shown in black and that for the β is shown in red. A value of 1.0 corresponds to a proton pointing away from the caffeine plane, while −1 corresponds to pointing directly toward it.