Torsion Explorer

A conformational analysis, i.e. the prediction of low energy 3D-conformations for a given molecule, requires to correctly estimate for any rotatable bond the 360 degree torsion potential curve to locate the minimum-energy torsion angles. Investigating x-ray structures of related molecules can give valuable hints. Torsion Explorer is a free tool that was build to simplify and accelerate this comparison. For any rotatable bond of a drawn molecule Torsion Explorer displays a torsion angle histogram of all similar bonds situations from the Cambridge Structural Database (CSD). We thank the CCDC for kindly providing the data and allowing to publish this tool.

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