From the perspective of understanding the impact of the CS on the conformation of a guest molecule, these results demonstrate that the interactions with guest molecules in the pore environment often play a role in dictating their molecular conformation: there is always some distortion of molecular structures determined using the CS method away from the intrinsically most stable geometry of the isolated molecule. While this can result in small energetic changes in the structures of small molecules, the effect is often large and should be considered when interpreting CS structures.