CH5M3D

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# File Format for Molecules

Currently, the only format supported by this program for reading molecular coordinates is the .xyz format. These files can be created using the Open Babel program. Sample files in this format are available in the molecules directory.

### Example

On the default page is a button that displays coordinates for the current molecule in the information box at the bottom of the screen. An example of the output produced for the methane molecule is:

    5
    CH4   (16.04 g/mol) in xyz format: From CH5M3D
    C         0.0000       0.0000       0.0000
    H         0.8740       0.6180       0.0000
    H        -0.8740       0.6180       0.0000
    H         0.0000      -0.6180       0.8740
    H         0.0000      -0.6180      -0.8740

The first line contains the number of atoms in the molecule.

The second line is a comment. This line must be present, but can be blank or contain any text.

The remaining lines contain the elemental symbol (1-3 characters) and x, y, z cartesian coordinates. All of these values are separated by one or more spaces.

This program attempts to be flexible in reading these files, and does not require data to be present in specific columns. The one restriction that is enforced is that files must be named with the extension ".xyz".