ROUND
This option defines whether primary input data and derived geometrical parameter values will be rounded based on their standard deviations or not. The default setting is ON.
PARENTHESES
By default, the numerical part of an atomic label will be enclosed within parentheses.
INCLUDE
Only the elements specified in the include list will be
included in the calculations.
Example:
INCLUDE C N O
EXCLUDE
The elements in the exclude list will be excluded from all
calculations.
Example:
EXCLUDE H
DOAC
The elements N, O, Cl, S, F and Br are treated as potential
donor/acceptor atoms for hydrogen bonding by the program. This
list will be replaced by the one specified in the instruction.
Example:
DOAC N O
HBOND
Default criteria for hydrogen bonds are: distance between donor and acceptor atom less than the sum of their van der Waals radii + p1 ( = 0.5 angstrom); distance H to acceptor atom less than sum of corresponding van der Waals radii + p2 (= -0.12 angstrom) and angle D-H...A greater than p3 (= 100 degree). The default values may be changed with the HBOND instruction.
LSPL
This instruction specifies the set of atoms for which a least-squares plane should be calculated. In this way it is possible to include special planes in the following calculations that include the generation of least-squares planes for planar parts in the structure.
RING
Rings in the structure up to 8 membered are found automatically. This instruction provides a facility to include larger rings (up to 30 membered) in the calculations. The atoms should be specified in bonded order.
FIT