Title: structure-data format file
Long Title: IUPAC Gold Book - structure-data format file
DOI: 10.1351/goldbook.11509
Status: current

Definition
A computer text file that follows a specified format in which each molecule is described by 2D or 3D coordinates, atom type, and connectivity to other atoms
 and also specific user-definable fields that contain other information such as name and biological or chemical properties.

Note
The format of the files is described in the following document: https://discover.3ds.com/sites/default/files/2020-08/biovia_ctfileformats_2020.pdf (link updated).

Source
- PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 256 (https://doi.org/10.1515/pac-2012-1204)

Other Outputs
- html: https://goldbook.iupac.org/terms/view/11509/html
- json: https://goldbook.iupac.org/terms/view/11509/json
- xml: https://goldbook.iupac.org/terms/view/11509/xml

Citation: Citation: 'structure-data format file' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11509
License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International (https://creativecommons.org/licenses/by-sa/4.0/) for individual terms.
Collection: If you are interested in licensing the Gold Book for commercial use, please contact the IUPAC Executive Director at executivedirector@iupac.org .
Disclaimer: The International Union of Pure and Applied Chemistry (IUPAC) is continuously reviewing and, where needed, updating terms in the Compendium of Chemical Terminology (the IUPAC Gold Book). Users of these terms are encouraged to include the version of a term with its use and to check regularly for updates to term definitions that you are using.
Accessed: 2026-05-12T12:06:40+00:00