Table 3.

Results of DFT calculations for the (2R,3R) enantiomer of compound 3.

Conformation	O-C2-C1′-C2′ (in°)	C2′-C3′-O-H (in°)	Energy (kcal/mol)	Boltzmann Weight	CD-Fit
1	−61.8	−179.5	0	59.4	0.6757
2	122.8	2.4	0.66	19.5	0.5712
3	−54.7	1.0	0.97	11.5	0.7065
4	121.9	−179.0	1.08	9.6	0.5974
Boltzmann					0.7099