CrystalMaker Guide: Chem3D Data Files

Chem3D is a molecular modelling package used on various computing systems. CrystalMaker can import its basic "cartesian" data files.

The Chem3D Cartesian file format is as basic as they get: a listing of orthgonal coordinates. Part of a Chem3D Cartesian data file is listed below:-

432 C 1 -9.394 -2.061 -7.164 C 2 -6.549 -2.402 -5.772 C 3 -6.549 -2.968 -3.433 C 4 -9.392 -0.253 -14.627 C 5 -9.393 -1.494 -9.503 C 6 -6.548 -0.594 -13.235 C 7 -6.548 -1.161 -10.896 C 8 -9.392 0.314 -16.966 C 9 -6.547 1 .214 -20.698 C 10 -6.547 0.647 -18.359 C 11 -9.401 -7.293 -8.431 C 12 -6.556 -7.634 -7.039 C 13 -6.556 -8.201 -4.7 ...

The first line of the file is the total number of atoms to be read. Subsequent lines contain the atom's element symbol, its number, and its orthogonal coordinates in Angstrom units.

CrystalMaker can import and export this file format. When importing a Chem3D file, CrystalMaker will attempt to auto-generate bonds, using the currently-set element radii.

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