Exorga, Inc. - Consultants in Organic Chemistry and Molecular Modeling
This image of the STR3DI32 molecular model was simulated, by the STR3DI32 molecular modeler, from the x-ray crystallographic structural coordinate data of aspartame. Note the water molecules of crystallization. It is really interesting to simply allow STR3DI32 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!
STR3DI32's datafiles contain only the X, Y, and Z atomic coordinates, the types of the atoms, and an integer that tells STR3DI32 how many discrete/logical structures are present in that datafile. No data exist in these files to tell STR3DI32 what the multiplicities of the bonds in the structure(s) are! However, notice that the STR3DI32 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 datafile, and then the whole is treated as one logical structure. STR3DI32 has structure recognition capabilities that are unparalleled in molecular modeling.
The STR3DI32 TEMPLATES page has the structure data files for some other molecular models, in STR3DI32 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 STR3DI32 molecular modeler. Also think of the large amount of storage space you'll save by using these STR3DI32 files. You can associate most molecular modeling data files with STR3DI32 (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 STR3DI32'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 STR3DI32's data.
Go visit THE STR3DI32 MOLECULAR MODELER page for more information.