Table 1. Intermolecular hydrogen bonding distances (Å) and ligand torsion angles in degrees (α₁, α₂ and α₃) in the d(GGTAATTACC)₂ + H43254 complex.

	Hydrogen bonding interactions
	bz2 NH–A5 N3	bz2 NH–T7* O2	bz1 NH–T6* O2	bz1 NH–T6 O2	tp NH–T7 O2	tp NH–A5* N3
CRa	2.26 (0.22)	2.33 (0.20)	2.72 (0.19)	1.87 (0.10)	2.42 (0.34)	2.36 (0.28)
CUb	2.52 (0.30)	2.41 (0.24)	2.18 (0.23)	2.41 (0.27)	2.56 (0.41)	2.48 (0.28)
	Bound conformation of H43254
	α1		α2		α3
CRa	0.3 (4.2)		10.0 (4.1)		18.9 (6.4)
CUb	0.8 (4.0)		1.3 (4.0)		7.0 (7.7)

Proton–heavy atom hydrogen bond distances and ligand torsion angles are shown for the mean structure together with one standard deviation from the mean in parentheses.

^aC_R, restrained simulation, mean (±SD) calculated over final 400 ps.

^bC_U, unrestrained simulation, mean (±SD) calculated over final 600 ps.