By comparing the conformations of guest molecules in CS structures with those in pure, close-packed crystal structures and cocrystals of the same molecules, we find that the molecular geometries from CS structures have a lower total relative energy, and lower molecular strain, than those found in conventional crystal structures. These results suggest that CS structures represent a more "neutral" environment for studying the geometry of organic molecules than conventional crystal structures, providing a closer representation of molecules' intrinsically preferred geometries.