TABLE 2.

Occurrences of intramolecular H-bonds evaluated from the present simulations

Sugar	Donor H	Acceptor O	Distance [nm]	Occurrence %
K	HO3′	O5	0.206	14.9
K	HO1′	O2	0.191	48.2
S	HO1′	O5	0.194	38.7
N	HO4′	O2	0.194	49.5
N	HO2′	O5	0.208	21.8
L	HO4′	O5	0.192	42.1
M	HO2	O3′	0.189	9.8
M	HO3′	O2	0.191	32.3
C	HO3′	O5	0.184	69.7
I	—	—	—	—
G	—	—	—	—

Only H-bonds with occurrences >5% are reported. An H-bond is assumed to be present in a specific configuration if the hydrogen-acceptor distance is shorter than 0.25 nm (the corresponding distance averaged over all configurations is indicated) and the donor-hydrogen-acceptor angle is larger than 135°. These H-bonds are also reported graphically in Fig. 1. The codes used for the disaccharides refer to Fig. 1.