XYZ file format explained

XYZ format (chemical)
Mime:	chemical/x-xyz
Genre:	chemical file format

The XYZ file format is a chemical file format. There is no formal standard and several variations exist, but a typical XYZ format specifies the molecule geometry by giving the number of atoms with Cartesian coordinates that will be read on the first line, a comment on the second, and the lines of atomic coordinates in the following lines.^[1] The file format is used in computational chemistry programs for importing and exporting geometries. The units are generally in ångströms. Some variations include using atomic numbers instead of atomic symbols, or skipping the comment line. Files using the XYZ format conventionally have the extension.

Format

The formatting of the .xyz file format is as follows:

comment line ...

Connectivity information in the XYZ file format is implied rather than explicit. According to the main page for XYZ (part of XMol),

Note that the XYZ format doesn't contain connectivity information. This intentional omission allows for greater flexibility: to create an XYZ file, you don't need to know where a molecule's bonds are; you just need to know where its atoms are. Connectivity information is generated automatically for XYZ files as they are read into XMol-related applications. Briefly, if the distance between two atoms is less than the sum of their covalent radii, they are considered bonded.^[2]

Example

The pyridine molecule can be described in the XYZ format by the following:

11

C       -0.180226841      0.360945118     -1.120304970
C       -0.180226841      1.559292118     -0.407860970
C       -0.180226841      1.503191118      0.986935030
N       -0.180226841      0.360945118      1.29018350
C       -0.180226841     -0.781300882      0.986935030
C       -0.180226841     -0.837401882     -0.407860970
H       -0.180226841      0.360945118     -2.206546970
H       -0.180226841      2.517950118     -0.917077970
H       -0.180226841      2.421289118      1.572099030
H       -0.180226841     -1.699398882      1.572099030
H       -0.180226841     -1.796059882     -0.917077970

Animation

Most molecule viewers such as Jmol and VMD can show animations using .xyz files. The following is an example xyz format for m successive snapshot which can be rendered as an animation:

comment line atom_symbol₁₁ x-coord₁₁ y-coord₁₁ z-coord₁₁ atom_symbol₁₂ x-coord₁₂ y-coord₁₂ z-coord₁₂ ... atom_symbol_1n x-coord_1n y-coord_1n z-coord_1n comment line atom_symbol₂₁ x-coord₂₁ y-coord₂₁ z-coord₂₁ atom_symbol₂₂ x-coord₂₂ y-coord₂₂ z-coord₂₂ ... atom_symbol_2n x-coord_2n y-coord_2n z-coord_2n . . . comment line atom_symbol_m1 x-coord_m1 y-coord_m1 z-coord_m1 atom_symbol_m2 x-coord_m2 y-coord_m2 z-coord_m2 ...
atom_symbol_mn x-coord_mn y-coord_mn z-coord_mn

Note that the xyz standard does not require that the number or chemical nature of atoms should be the same at subsequent snapshots, which allows for atoms disappearing from or coming into the field of view during the animation.

See also

• Extended XYZ format
• Extended XYZ file format

References

1. Web site: The XYZ file specification . OpenBabel.
2. Web site: XYZ man page (part of XMol). 22 September 2015.