Export Atom Data File
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Dialog Box - called from: File menu

This exports the current generated atom data, with Cartesian coordinates, to a choice of molecular file formats.

ATOMS does not necessarily write a complete file for any particular format since it may not have all the information required - manual editing may be necessary. If an elemental symbol is written it assumes that the type number (modulo 100) is the atomic number.

Export: As drawn/All generated atoms. If you choose As drawn, the atoms in the file will be just those shown on the screen, excluding atoms in incomplete polyhedra, atoms marked for non-plotting, etc. All generated atoms will export all atoms within the current boundary.

Strip non-alphabetic characters from label. This will end the label string at the first non-alphabetic character. Some programs are not able to identify the element from labels like "C1", "O12", which are common in crystallographic files.

Convert polyhedra to bonds. This will export bonds between the central atom and the ligands of any polyhedra. Not all export formats have bond specifications.

PDB files. The space-group symbol in the CRYST1 record is not necessarily in the form required by PDB and may need to be edited. The standard crystal-Cartesian orientation in PDB files is a = x and c* = z, whereas in ATOMS it is a* = x and c = z. If the crystallographic orientation is important it may be wise to reorient the crystal in ATOMS to the standard PDB orientation. This can be done in the Align Face or Vector option in the Rotation menu. Orient on vector [100], with alignment face (001).

ATOMS does not directly export crystallographic file formats. However, the shareware program CRYSCON
(Shape Software - www.shapesoftware.com) can convert among several crystallographic formats, and write files such as CIF from ATOMS data.