Table 2.

The trajectory-averaged number of hydrogen bonds made by caffeine in each of the present simulations, with a hydrogen bond distance cutoff of 3.4 Å and an angle cutoff of 150°.

Caffeine acceptors	Water	β-glucose*	β-glucose donors
			HO1	HO2	HO3	HO4	HO6
O6	0.854	0.145	0.039	0.029	0.024	0.027	0.025
O2	0.845	0.150	0.031	0.028	0.030	0.034	0.029
N9	0.837	0.201	0.040	0.029	0.038	0.038	0.056

Caffeine acceptors	Water	α-glucose*	α-glucose donors
			HO1	HO2	HO3	HO4	HO6
O6	0.839	0.179	0.024	0.029	0.030	0.036	0.061
O2	0.846	0.158	0.031	0.023	0.031	0.028	0.046
N9	0.827	0.218	0.038	0.037	0.450	0.046	0.053

Caffeine-Sucrose Solution
Caffeine acceptors	Water	α-glucose moiety	α-glucose donors
			HO2	HO3	HO4	HO6
O6	0.865	0.062	0.009	0.015	0.016	0.023
O2	0.885	0.049	0.010	0.008	0.010	0.020
N9	0.815	0.094	0.012	0.019	0.013	0.050
Caffeine acceptors	Water	β-fructose moiety	β-fructose donors
			HO1	HO3	HO4	HO6
O6	0.865	0.060	0.010	0.005	0.012	0.033
O2	0.885	0.048	0.012	0.007	0.008	0.020
N9	0.815	0.098	0.026	0.005	0.021	0.045

^*Note that these hydrogen bonded partners give rise to the density arms extending around the sides of the molecule in Figure 4.