Accurate reproduction of 22 guest–host complex crystal structures using guest local minimum conformations generated by the normal-mode-analysis–monitored energy minimization procedure.

1Cambridge Structural Database codes of the 22 slected guest-host complex crystal structures.
2Number of conformation-governing torsions of the guest.
3Intermolecular interaction energy calculated by the EUDOC program.
4van der Waals component of the intermolecular interaction energy.
5Electrostatic component of the intermolecular interaction energy.
6Number of different guest local minimum conformations obtained using the normal-mode-analysis–monitored energy minimization (NEM) procedure.
7Mass–weighted root mean square deviation of the host-bound guest obtained by using the NEM procedure relative to the corresponding crystal structure.
8Conformational strain energy of the host–bound guest conformation.