. 2022 Dec 23;8(51):eade4692. doi: 10.1126/sciadv.ade4692

Table 1. Averaged torsion angle [θ (°)], curvature [κ (Å⁻¹)], and distortion angle [ω (°)] for [6]LPP, [6]CPP, and CNBs (optimized at B3LYP/6-31G* level).

Molecule	[6]LPP	[6]CPP	(6,6)CNB	[6]CNB_M6	[6]CNB_N3
θ (°)	41.6	27.4	0.005	0.03	0.8
κ (Å⁻¹)*	0	0.248	0.248	0.258	0.259
ω (°)	121.1	120.0	117.9	107.8	107.1

*Diameters for calculation were taken from references (9, 14–15, 49).

Table 1. Averaged torsion angle [θ (°)], curvature [κ (Å−1)], and distortion angle [ω (°)] for [6]LPP, [6]CPP, and CNBs (optimized at B3LYP/6-31G* level).