# This file contains the definitions of commonly encountered groups that
# one may wish to deal with, by delete\ing them for example
#
# Each group definition is started by a GROUP line, the fields of which
# are calling lables for that group.
# All following lines, up untill the next # or GROUP line or EOF pertain 
# to that group.
# The ATOM lines list the atoms found, in terms of type
# The ATEX lines list any additional types that may be found in the same
# group.  This option prevents the test for the correct number of atoms, but
# does test that only extra atoms of the correct type are present.
# The BOND lines list the bonds found.  The numbers represent the atoms
# from the ATOM lines.  The first number is bonded to all the others.
# Currently the bond order is not considered.
# The first atom on the ATOM line indicates the atom bonded to the atom 
# about which the groups are organised, if such at atom exists. 
# Several definitions of the same group label are allowed for generality.
#
# The group definitions are terminated with a comment line.
#
# steric is not case sensitive with any fields
#
# Types must match those recognised in steric.par
#
GROUP co colp carbonyl
ATOM  C O
ATEX  LP
BOND  1 2
#
GROUP me ch3 methyl
ATOM  C H H H
BOND  1 2 3 4
#
GROUP ph phenyl
ATOM  C C C C C C H H H H H
BOND  1 2 
BOND  2 3 7
BOND  3 4 8
BOND  4 5 9
BOND  5 6 10
BOND  6 1 11
#
GROUP clo clo4 perc perchlorate
VOLR  3.5
ATOM  Cl O O O O
ATEX  O
BOND  1 2 3 4 5
#
GROUP camp camphor
ATOM  C C C C C C C C C C O
BOND  1 2
BOND  2 3
BOND  2 7
BOND  2 8
BOND  3 4
BOND  3 11
BOND  4 5
BOND  5 6
BOND  5 8
BOND  6 7
BOND  8 9
BOND  8 10
#
GROUP h2o water
ATOM  O H H
BOND  1 2
BOND  1 3
#
GROUP ace acetone
VOLR  4.0
ATOM  C C C O H H H H H H
BOND  1 2 3 4
BOND  2 5 6 7
BOND  3 8 9 10
#