Characterization of hydrogen bonds involved in HPβCD:I adducts proposed by chemical intuition (CI) and molecular dynamics (MD). Distances are in Angstrom and angles are in degrees. The electron density evaluated at bond critical points is reported in atomic units.

Adduct	Interaction	θ	R DA	R HA	ρ BCP
Chemical intuition
HPβCD:I_CI1	N–H⋯O	161.4	2.74	1.72	0.0389
HPβCD:I_CI2	N–H⋯O	171.8	2.73	1.69	0.0398
HPβCD:I_CI3	N–H⋯O	155.1	2.74	1.76	0.0338
Molecular dynamics
HPβCD:I_MD1	N–H⋯O	164.6	2.73	1.70	0.0448
	N–H⋯O	155.6	2.88	1.90	0.0328
HPβCD:I_MD2	N–H⋯O	173.6	2.72	1.67	0.0488
	N–H⋯O	168.2	2.80	1.77	0.0384
HPβCD:I_MD3	N–H⋯O	157.9	2.83	1.84	0.0344
	N–H⋯O	109.1	2.89	2.37	0.0123