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. 2020 Mar 19;30:105442. doi: 10.1016/j.dib.2020.105442

Table 7.

List of 625 possible C—O (or C—S) rotamers in 70 formulas (375 non-enantiomeric rotamers).

Rotamers per formula
Number of rotamers
Number of elements Empirical formula (Distribution of elements) Number of empirical formulas Rotamer structure Inclusive of enantiomers Exclusive of enantiomers Inclusive of enantiomers Exclusive of enantiomers
1 COα4 (4) 5 α3C−Oα 1 1 5 5

2 COαβ3 (1–3) 20 αβ2C−Oβ 3 2 60 40
β3C−Oα 1 1 20 20
COα2β2 (2–2) 10 αβ2C−Oα α2βC−Oβ 6 4 60 40

3 COαβγ2 (1–1–2) 30 αβγC*−Oγ 6 3 180 90
αγ2C−Oβ βγ2C−Oα 6 4 180 120

4 COαβγδ (1–1–1–1) 5 αβγC*−Oδ αβδC*−Oγ αγδC*−Oβ βγδC*−Oα 24 12 120 60