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
TF4      TF4 'DICHLORO-ACETIC ACID                ' non-polymer         7   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TF4
#
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
 TF4           O2     O    OC       -0.500      0.000    0.000    0.000
 TF4           C      C    C         0.000     -1.099    0.592    0.085
 TF4           O      O    OC       -0.500     -1.164    1.712    0.639
 TF4           C1     C    CH1       0.000     -2.343   -0.043   -0.481
 TF4           H1     H    H         0.000     -2.248   -0.124   -1.573
 TF4           CL1    CL   CL        0.000     -2.555   -1.686    0.228
 TF4           CL2    CL   CL        0.000     -3.775    0.975   -0.077
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
 TF4      O2     n/a    C      START
 TF4      C      O2     C1     .
 TF4      O      C      .      .
 TF4      C1     C      CL2    .
 TF4      H1     C1     .      .
 TF4      CL1    C1     .      .
 TF4      CL2    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
 TF4      C1     C         single      1.500    0.020
 TF4      CL1    C1        single      1.790    0.020
 TF4      CL2    C1        single      1.790    0.020
 TF4      H1     C1        single      1.099    0.020
 TF4      O      C         deloc       1.250    0.020
 TF4      C      O2        deloc       1.250    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
 TF4      O2     C      O       123.000    3.000
 TF4      O2     C      C1      118.500    3.000
 TF4      O      C      C1      118.500    3.000
 TF4      C      C1     H1      108.810    3.000
 TF4      C      C1     CL1     109.470    3.000
 TF4      C      C1     CL2     109.470    3.000
 TF4      H1     C1     CL1     109.470    3.000
 TF4      H1     C1     CL2     109.470    3.000
 TF4      CL1    C1     CL2     112.000    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
 TF4      var_1    O2     C      C1     CL2      174.983   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TF4      chir_01  C1     C      CL1    CL2       negativ
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
 TF4      plan-1    C         0.020
 TF4      plan-1    C1        0.000
 TF4      plan-1    O         0.000
 TF4      plan-1    O2        0.000
# ------------------------------------------------------
