Mogul

Statistics of molecular geometry (CSD)

Description

Mogul provides easy access to information on the preferred values of bond lengths, valence angles and acyclic torsion angles, using data derived from the CSD.

Given the instruction to retrieve data for a particular geometric feature in an input molecule, e.g. a valence angle, Mogul will automatically generate atom- and bond-based keys that describe the environment of that feature. These keys are then used to retrieve all CSD entries that contain the feature of interest.

The resulting statistics, such as the mean and median valence-angle values can then be displayed interactively in the graphical interface or passed via an ASCII file interface to other programs.

Usage

There are two ways to access the the Mogul program:

• Using Mogul on Hippu (recommended)
• Local installation (Windows, Unix or Linux computer)

CSC is a Nationally Affiliated Center for the CSD System. Those university departments who want to have a local installation please contact Atte Sillanpää.

Using Mogul on Hippu:

Cambridge Structural Database and programs related to it are available both by the use command.

By typing the command on Murska:

 module load ccdc

you have access to programs ConQuest, PreQuest, Vista, Mercury, Mogul, SuperStar and Pluto. To access Mogul, you need to type

mogul

Manuals

Electronic form of the Superstar manual can be accessed from the CCDC website:

• Mogul manual

More info about Mogul and other CCDC products

• CCDC home page gives you a detailed description of all software products with scientific examples.

Reference

Retrieval of Crystallographically-Derived Molecular Geometry Information
I. J. Bruno, J. C. Cole, M. Kessler, Jie Luo, W. D. S. Motherwell, L. H. Purkis, B. R. Smith, R. Taylor, R. I. Cooper, S. E. Harris and A. G. Orpen, J. Chem. Inf. Comput. Sci., 44(6), 2133-2144, 2004