# Mogul Geometry Analysis of Valence Angles in CSD Entry BEXYIO

## Data Files

* BEXYIO-structure.mryx

    * Entry BEXYIO from the Cambridge Structural Database in Mercury compressed XML format.
    
    * If loaded into Mercury then unusual valence angles should be highlighted.
        * Atom labels can be used to relate fragments in the molecule to results of the geometry analysis.
    
    * The CSD entry BEXYIO can alternatively be viewed at http://dx.doi.org/10.5517/cczq35y

* BEXYIO-valence_angle_analysis.csv

    * Results from a Mogul geometry analysis of valence angles in CSD entry BEXYIO.

    * Columns are as follows:
        * Fragment: Labels of atoms defining valence angle fragment
        * Classification: Qualitative classification of angle
        * No. of hits: Number of identical or similar fragments found in the CSD
        * Query value: Value associated with fragment in query molecule
        * Mean: Mean of fragment values in the CSD
        * Std. dev: Standard deviation of fragment values in the CSD
        * |z-score|: Number of standard deviations that Query value is from Mean

    * Fragments are classified as follows:
        * Unusual if |z-score| is greater than 2.0
        * Enough hits if No. of hits is at least 5

## Software

  * Mercury is available free of charge from the Cambridge Crystallographic Data Centre (CCDC) via http://www.ccdc.cam.ac.uk/.
  * Mogul is accessible through Mercury but requires a CSD-System Licence. If a licence is not available to you then contact the CCDC.

  