global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
CHM      CHM '1,3-DICHLORO-PROPAN-2-ONE           ' non-polymer        10   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CHM
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 CHM           CL3    CL   CL        0.000      0.000    0.000    0.000
 CHM           C3     C    CH2       0.000     -1.732    0.000    0.497
 CHM           H31    H    H         0.000     -1.938    0.891    1.093
 CHM           H32    H    H         0.000     -1.938   -0.891    1.093
 CHM           C2     C    C         0.000     -2.607    0.000   -0.729
 CHM           O      O    O         0.000     -2.107    0.000   -1.827
 CHM           C1     C    CH2       0.000     -4.107    0.000   -0.584
 CHM           H12    H    H         0.000     -4.419    0.891   -0.036
 CHM           H11    H    H         0.000     -4.419   -0.891   -0.036
 CHM           CL1    CL   CL        0.000     -4.869    0.000   -2.217
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 CHM      CL3    n/a    C3     START
 CHM      C3     CL3    C2     .
 CHM      H31    C3     .      .
 CHM      H32    C3     .      .
 CHM      C2     C3     C1     .
 CHM      O      C2     .      .
 CHM      C1     C2     CL1    .
 CHM      H12    C1     .      .
 CHM      H11    C1     .      .
 CHM      CL1    C1     .      END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 CHM      C1     C2        single      1.510    0.020
 CHM      CL1    C1        single      1.790    0.020
 CHM      H11    C1        single      1.092    0.020
 CHM      H12    C1        single      1.092    0.020
 CHM      C2     C3        single      1.510    0.020
 CHM      O      C2        double      1.220    0.020
 CHM      C3     CL3       single      1.790    0.020
 CHM      H31    C3        single      1.092    0.020
 CHM      H32    C3        single      1.092    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 CHM      CL3    C3     H31     109.500    3.000
 CHM      CL3    C3     H32     109.500    3.000
 CHM      CL3    C3     C2      109.500    3.000
 CHM      H31    C3     H32     107.900    3.000
 CHM      H31    C3     C2      109.470    3.000
 CHM      H32    C3     C2      109.470    3.000
 CHM      C3     C2     O       120.500    3.000
 CHM      C3     C2     C1      120.000    3.000
 CHM      O      C2     C1      120.500    3.000
 CHM      C2     C1     H12     109.470    3.000
 CHM      C2     C1     H11     109.470    3.000
 CHM      C2     C1     CL1     109.500    3.000
 CHM      H12    C1     H11     107.900    3.000
 CHM      H12    C1     CL1     109.500    3.000
 CHM      H11    C1     CL1     109.500    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 CHM      var_1    CL3    C3     C2     C1       180.000   20.000   3
 CHM      var_2    C3     C2     C1     CL1      180.000   20.000   3
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 CHM      plan-1    C2        0.020
 CHM      plan-1    C1        0.000
 CHM      plan-1    C3        0.000
 CHM      plan-1    O         0.000
# ------------------------------------------------------
