University of California, Riverside

Analytical Chemistry Instrumentation Facility

Conversion and Rendering

Data Conversion and Rendering of X-ray Structures

Coordinate data from the diffractometer is written in the SHELXTL format. Very few rendering programs read this format. Therefore you may need to convert it to a format that is readable by your software of choice. The best method of doing this is to use the program BABEL. The table below lists some of the available software. Under the Software heading you can click on the software title and visit the home page to retrieve the latest version or obtain more information about that particular software package. You may also download a version from our server by clicking on the appropriate link in the Local Download column. Beware that these versions are not necessarily the latest available.

Software SHLXTL Support Comment
BABEL Yes Converts between many formats. Does not render structures
BABELwin Yes Windows front end to BABEL
ORTEP Yes ORTEP only display  
RASMOL No Reads several formats and has several display types
POVRAY No Only reads POVRAY format. Very flexible rendering program
VMD No Reads several formats has several display modes More versatile than RASMOL

This list is far from comprehensive. There are many more software packages available. If you are using another package there is a very good chance the BABEL program will convert the SHELXTL data to a format readable by your software.

More Information

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University of California, Riverside
900 University Ave.
Riverside, CA 92521
Tel: (951) 827-1012

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Facility Information

Analytical Chemistry Instrumentation Facility
Chemical Sciences Bldg.
Director: (951) 827-3565
Mass Spec: (951) 827-5287
NMR: (951) 827-3628
Optical: (951) 827-3628
X-ray: (951) 827-4645
Fax: (951) 827-4713