XMOL(XYZ) datafiles specify molecular geometries using a Cartesian coordinate system. The XMOL(XYZ) format supports multi-step datasets. Each step is represented by a two-line "header," followed by one line for each atom.
The first line of a step's header is the number of atoms in that step. This integer may be preceded by whitespace; any- thing on the line after the integer is ignored. The second line of the header leaves room for a descriptive string. This line may be blank, or it may contain some information pertinent to that particular step, but it must exist, and it must be just one line long.
Each line of text describing a single atom must contain at
least four fields of information, separated by whitespace:
the atom's type (a short string of alphanumeric characters),
and its x-, y-, and z-positions. Optionally, extra fields
may be used to specify a charge for the atom, and/or a vector
associated with the atom. If an input line contains
five or eight fields, the fifth field is interpreted as the
atom's charge; otherwise, a charge of zero is assumed. If
an input line contains seven or eight fields, the last three
fields are interpreted as the components of a vector. These
components should be specified in angstroms.
The XMOL(XYZ) format doesn't contain connectivity information.
10 Input Geometry C 0.000000 0.000000 0.000000 0.000000 H 1.070860 0.000000 0.000000 0.000000 H -0.357652 1.007862 0.000000 0.000000 H -0.357386 -0.503905 -0.874441 0.000000 O -0.476922 -0.672592 1.167050 0.000000 C -1.050823 -2.776752 3.226941 0.000000 H 0.019804 -2.793463 3.212141 0.000000 I -1.458293 -4.270705 4.689464 0.000000 H -1.392643 -1.763433 3.233782 0.000000 H -1.428068 -3.273182 2.356576 0.000000