To understand how the CS pore environment differs from typical crystal packing, the conformational energetics of molecules in their pure and cocrystal structures have been compared to those calculated for the CS structures. The CS method is used primarily for structure elucidation of substances that do not crystallise or are produced in minute quantities, so several guest molecules in this study do not have any non-CS crystal structures which can be studied. Of those that do have crystal structures, there are 10 molecules with pure (single-component) structures and 7 molecules with cocrystal structures, including 6 which have both pure and cocrystal structures. The complete set included in this study is detailed in Tables and. The distributions of ∆E total in conformers present in CS structures are compared to those in pure and cocrystal structures in Fig. . Molecules typically have a lower total relative energy in the CS compared to both their pure and cocrystal structure counterparts. The ∆E total distribution for molecules in their pure and cocrystal structures ranges up to 45 kJ/mol, higher than those observed in the CS at 34 kJ/mol. For pure and cocrystal structures the distributions peak between 12-14 and 10-12 kJ/mol, respectively, whereas for CS structures this is observed between 2-4 kJ/mol. For the subset of CS structures where the guest has pure and/or cocrystal structures, 47% of unique molecules have a calculated ∆E total below 10 kJ/mol. In comparison, the proportion of unique molecules with ∆E total below 10 kJ/mol is much lower in pure and cocrystal structures: 12.5% (5 out of 40) of molecules in pure crystal structures and 20% (23 out of 114) of molecules in cocrystal structures.