Skip to main content
. Author manuscript; available in PMC: 2020 Sep 10.
Published in final edited form as: J Chem Theory Comput. 2019 Aug 29;15(9):4982–5000. doi: 10.1021/acs.jctc.9b00327

Table 11.

Average glycosidic torsion angles in the ensemble of CN6 conformers.

Torsion B (1→3) B (1→4)
U2-N1 U4-N3 U6-N5 N3-U2 N5-U4
CN6 NMRa ϕ −73 (2) −73 (0) −72 (0) −73(0) −73 (0)
Ψ 108 (8) 107 (0) 109 (0) −118 (1) −116 (0)
Additive ϕ −75.8 (15.1) −74.9 (14.2) −76.9 (14.8) −73.3 (13.4) −72.9 (16.0)
Ψ 96.7 (19.6) 96.6 (20.2) 94.9 (19.9) −115.4 (27.1) −102.5 (69.3)
Drude ϕ −83.5 (26.4) −83.1(23.9) −83.8 (24.7) −72.5 (28.6) −67.3 (40.0)
Ψ 109.7 (24.1) 111.7 (23.4) 110.3 (25.9) −114.9 (35.9) −110.7 (38.2)

Torsion angles are given in degrees and standard deviations are given in bracket.

a

Experimental values are taken from Sattelle et. el.167.