NEWMAN
: Newman projection of model
Author: Roeli
Olthof-Hazekamp, Laboratorium voor Algemene Chemie, Padualaan
8, 3508 TB Utrecht, The Netherlands
NEWMAN calculates stereochemical Newman
projections about any bond axis. Projections are output as
a diagram on the line printer and/or a plotter. Structure
data can be supplied by input lines or the bdf. The program
is a RATMAC version of the NEWMAN program, originally
written in ALGOL60 by H. Schenk, later in FORTRANIV by N.P.
Brandenburg.
Newman projections are stereospecific, graphic
representations of the torsion angles around a particular
bond. These projections are much easier to interpret than
angle data. Cell and atom information is read from the bdf.
Orthogonal atom coordinates are calculated. A bonding
matrix is evaluated, containing all bonds with distances
within predefined limits. For each particular bond a Newman
projection is constructed: all connected bonds are
projected on a plane perpendicular to the central bond.
Distances and angles are output, as well as a survey of
fractional and projection coordinates and a list of
dihedral angles. The projection is printed and optionally
plotted. A
select line may be given
to select only those atoms, which are used for the Newman
projections.
Bonds between atoms are determined from the atomic
radii values on the archive bdf. These radii may be changed
by entering an
atrad line. A minimum of
two bonds must be present to be considered for a Newman
calculation and/or plot. The user may also give the bonds
in advance. The
bondin line then contains
the name of the central atom, followed by the names of the
peripheral atoms.
All bonds are investigated to determine whether they
can be assigned as central bonds for a Newman projection.
The criterion is that at least one peripheral atoms is
bonded to either of the two central atoms.
projax lines may be
supplied to define the two central atoms. A projection
perpendicular to two arbitrary, not necessarily bonded,
atoms can be requested in this way.
Atom positions, related to the original atom
positions by internal symmetry, may be used in the Newman
plots. They must be defined in
bondin lines. Note that
once one
bondin line is used, the
other bonds are not derived; all bonds must be defined with
bondin lines. If projax
lines are used, the same definitions for the internal
symmetry must be given.
A Newman diagram is always printed. A command file
for the program
PLOTX
can be written to
NWN
. Each
plot can contain 1 or 4 diagrams. Plot dimensions as well
as heights of characters and numbers can be specified
either globally in the NEWMAN line or in
plotp lines. A title is
plotted at the top of the plot, defaulting to the compound
identifier, but the user may specify his own title in a
ptitle line.
A Newman projection along the C1-C2 bond is printed.
Data are from the bdf.
Four diagrams in one plot are written to the command
file. Only the specified bonds are placed in the bonding
matrix. The heights of the characters in the title is 0.30
.
-
Brandenburg, N.P. 1974.
J. Appl. Cryst. 7, 410.
-
Schenk, H., Brandenburg, N.P., van Sante, B.,
Kragten, E.Y. and Loopstra, B.O. 1985.