View source for XYZ (format)

{{Format|
|extensions=xyz
|mime=chemical/x-xyz
|url=http://openbabel.sourceforge.net/wiki/XYZ
|import=Yes
|export=Yes
|version=All
|dimensionality=3D
|options=
<pre>
        Read Options e.g. -as
        s  Output single bonds only
        b  Disable bonding entirely
</pre>
}}

====Input Format====

The "XYZ" chemical file format is widely supported by many programs,
although no formal specification has been published. Consequently,
Open Babel attempts to be extremely flexible in parsing XYZ
format files. Similar formats include [[Tinker XYZ]] and [[UniChem XYZ]] which differ
slightly in the format of the files. (Notably, [[UniChem XYZ]] uses the
atomic number rather than element symbol for the first column.)

* Line one of the file contains the number of atoms in the file.
* Line two of the file contains a title, comment, or filename.

Any remaining lines are parsed for atom information. Lines start with
the element symbol, followed by X, Y, and Z coordinates in angstroms
separated by whitespace.

Multiple molecules / frames can be contained within one file.

====Output Format====

The first line written is the number of atoms in the molecule 
('''Warning:''' The number of digits is limited to three for some programs, e.g. maestro). 
Line two is 
the title of the molecule or the filename if no title is defined.
Remaining lines define the atoms in the file. The first column is the
atomic symbol (right-aligned on the third character), followed by the
XYZ coordinates in "10.5" format, in angstroms. This means that all
coordinates are printed with five decimal places.

===Example File===

<pre>
12
benzene example
  C        0.00000        1.40272        0.00000
  H        0.00000        2.49029        0.00000
  C       -1.21479        0.70136        0.00000
  H       -2.15666        1.24515        0.00000
  C       -1.21479       -0.70136        0.00000
  H       -2.15666       -1.24515        0.00000
  C        0.00000       -1.40272        0.00000
  H        0.00000       -2.49029        0.00000
  C        1.21479       -0.70136        0.00000
  H        2.15666       -1.24515        0.00000
  C        1.21479        0.70136        0.00000
  H        2.15666        1.24515        0.00000
</pre>

[[Category:Formats]]