Experimental NOESY studies of the bound conformations of these host-guest complexes can identify atoms of the host and guest that reside near each other in the bound complex and thus provide information about the bound conformations. This information offers a further check of computational methods and could help guide the design of additional host-guest systems with desired properties. Here, the overall orientation of the guest is considered primary if its polar functional group (hydroxyl for methylcyclohexanol, ammonium for rimantidine) resides at the primary face, and secondary if it resides at the secondary face. This determination is based chiefly on NOEs between hydrogens at each end of the guest (Figure ) with hydrogen 3 of the host (Figure ), which projects into the cavity from the secondary rim, and with hydrogen 6, which is at the primary rim. Interactions with hydrogen 5 of the host also help to confirm binding, since it is within the cavity, but are less informative about orientation because of this hydrogen's central location. In all cases studied here, shifting of internal protons confirmed binding into the host's cavity. Some complexes showed NOEs interactions associated with both orientations, which implies that both are populated. Also, for a few of the β-CD derivatives, NOEs were observed between the added substituent and atoms of the guest. Finally, it is worth noting that absence of an NOE between two atoms does not necessarily mean that the atoms do not interact. The NMR spectra for the present host-guest complexes are provided in the Supporting Information.