A Set of 3 files (BIB, CON, DAT) from a CSD entry rendered as CML
The original CCDC format divided information for a crystal structure into 3 file types BIB for the citation, CON for the chemical connectivity and DAT for the crystallographic data. JUMBO can read these three file and combine them into one CML file. (NO validation or mapping has been done).
Most of the components should now be familiar, but the 3-D molecule is new. (JUMBO has extracted the cell parameters and used them to transform the fractional coordinates.) There is a geometry query routine and you can rotate, translate and scale the molecule. Notice also the CRYST node with the cell parameters and orthogonalisation matrix.Back to CML files