Characterization of hydrogen bonds involved in HPβCD:SRT adducts. 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
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:II_MD1	N–H⋯O	160.6	2.91	1.91	0.0290
	N–H⋯O	159.2	2.85	1.85	0.0333
	N–H⋯O	168.3	2.77	1.73	0.0442
HPβCD:III_MD1	N–H⋯O	147.1	2.81	1.89	0.0304
	N–H⋯O	125.6	3.06	2.34	0.0120
HPβCD:IV_MD1	N–H⋯O	170.1	2.74	1.70	0.0470
	N–H⋯O	161.5	2.74	1.73	0.0448
	O–H⋯C	158.1	3.27	2.36	0.0140