This image of the StruMM3D molecular model of aspartame was simulated from the x-ray crystallographic structural coordinate data. Note the water molecules of crystallization. It is really interesting to simply allow StruMM3D to insert the missing lone pairs into this structure and you immediately recognize the significance of the positioning of these two water molecules. They complete an interesting "ring" of hydrogen bonding stabilization!
StruMM3D's data files contain only the X, Y, and Z atomic coordinates, the types of the atoms, and an integer that tells StruMM3D how many discrete/logical structures are present in that data file.
No data exist in these files to tell StruMM3D what the multiplicities of the bonds in the structure(s) are, but these are reliably simulated! The StruMM3D molecular modeler automatically detects all of the p-bonds in the molecule, without user intervention, and using only the coordinate data.
Unit cell components are also shown if their coordinates are included in the data file, and then the whole is treated as one logical structure.
StruMM3D has structure recognition capabilities that are unparalleled in molecular modeling.
The StruMM3D TEMPLATES page has the structure data files for some other molecular models, in StruMM3D format. There, you can see how small these files are in comparison to similar files from other molecular modelers, and you can begin to sense the tremendous power of the StruMM3D molecular modeler. Also think of the large amount of storage space you'll save by using these StruMM3D files. You can associate most molecular modeling data files with StruMM3D (if you also have FILECONV) and then simply double click on any of those data files to do a molecular modeling exercise on that molecule immediately.
Use this hyperlink to view StruMM3D's molecular models of some fascinating molecules, all generated from their x-ray crystallographic structural coordinate data. These models also demonstrate the potential for using images of the Str3Di's molecular models in your reports and publications.
Follow this hyperlink to view a list of selected scientific publications arising from StruMM3D's data.
Go visit THE StruMM3D MOLECULAR MODELER page for more information.