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A methodology for the conformational study of cyclic systems through the statistical analysis of torsion angles is presented. It relies on a combination of different methods based on a probabilistic model which takes into account the topological symmetry of the structures. This methodology is applied to copper complexes double-bridged by phosphate and related ligands. Structures from the Cambridge Structural Database (CSD) are analyzed and the chair, boat-chair and boat conformations are identified as the most frequent conformations. The output of the methodology also provides information about distortions from the ideal conformations, the most frequent being: chairtwist-chair, chairtwist-boat-chair and boattwist-boat. Molecular mechanics calculations identify these distortions as energetically accessible pathways.

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Portable Document Format (PDF) file https://doi.org/10.1107/S0108768107050859/bs5051sup1.pdf
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