. Author manuscript; available in PMC: 2012 Apr 20.

Published in final edited form as: J Am Chem Soc. 2011 Mar 25;133(15):6072–6077. doi: 10.1021/ja201108a

Table 2.

Experimental and calculated ³J(H21,H25) values (Hz) in the model systems of Figure 5.^a

model	Expt.	Calc.	φ ^b
S,S	< 1	3.5	49.9 °
R,S	10.0	6.4	142.0°
R,R	3.5	5.5	22.4°
S,R	1.0	1.8	122.2°

The same coupling in vannusal B is 2.0 Hz.14a

H21–C21–C25–H25 dihedral angle of the optimized model system.