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Phase space overlap between state A and A° for the CB7-GIII host-guest system. (a and b) Probability distribution of the x-y coordinates of atom C4 on guest GIII for state A (a) and A° (b). Atom C4 is one of the three spiro carbon atoms connecting the two rings, as shown in the embedded structure in part a. (c and d) Distributions of the value (in kcal/mol) of energy functions UA (c) and UA° (d) on samples from state A (blue) and state A° (orange).
