. Author manuscript; available in PMC: 2019 Oct 15.

Published in final edited form as: J Comput Aided Mol Des. 2018 Oct 15;32(10):1087–1095. doi: 10.1007/s10822-018-0147-5

Table 2.

Single point energy differences between the circular CB[n] (n = 7 or 8) and singly or doubly indented CB[n] (denoted by CB[n]-1 and CB[n]-2, respectively), from ωB97X-D/6-311(1d,1p) level of theory (QM), and different 3-fold parameters for the C(N)—C—amide N—carbonyl C torsional angle. Units are kcal/mol.

		Three-Fold Torsional Parameter
Structure	QM	−0.25	−1.50	−1.60	−1.70
CB[8]–1	13.91	6.84	12.99	13.45	13.91
CB[8]–2	23.35	11.41	22.04	22.83	23.61
CB[7]–1	20.89	12.49	19.91	20.46	21.01