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. Author manuscript; available in PMC: 2009 May 1.
Published in final edited form as: Chem Res Toxicol. 2008 Apr 17;21(5):1064–1073. doi: 10.1021/tx800010u

Table 3.

Relative Free Energies for syn and anti Conformations of Each Stereoisomeric Adduct.a,b

4-OHEN-C1 4-OHEN-C2 4-OHEN-C3 4-OHEN-C4
syn 0.0 3.9 0.0 5.0
anti
 1.5
 0.0
 6.8
 0.0
4-OHEN-A1 4-OHEN-A2 4-OHEN-A3 4-OHEN-A4
syn 3.6 0 5.4 0.6
anti
 0
 6.3
 0
 0
4-OHEN-G1 4-OHEN-G2 4-OHEN-G3 4-OHEN-G4
syn 0 0 0 0
anti
 1.0
 7.0
 6.2
 5.0
a

For each stereoisomeric adduct, the conformation with the lower energy is assigned ΔG = 0. Energies are in kcal/mol.

b

The calculated free energy values and errors in the mean for each entry are given in Table S9.