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
CLX      CLX 'TRI-CHLORO-ACETALDEHYDE             ' non-polymer         7   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLX
#
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
 CLX           CL3    CL   CL        0.000      0.000    0.000    0.000
 CLX           C1     C    CT        0.000     -1.765    0.088    0.357
 CLX           CL1    CL   CL        0.000     -2.692    0.079   -1.190
 CLX           CL2    CL   CL        0.000     -2.247   -1.334    1.354
 CLX           C      C    C1        0.000     -2.062    1.357    1.113
 CLX           H      H    H         0.000     -1.839    2.313    0.670
 CLX           O      O    O         0.000     -2.551    1.301    2.215
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
 CLX      CL3    n/a    C1     START
 CLX      C1     CL3    C      .
 CLX      CL1    C1     .      .
 CLX      CL2    C1     .      .
 CLX      C      C1     O      .
 CLX      H      C      .      .
 CLX      O      C      .      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
 CLX      C      C1        single      1.510    0.020
 CLX      CL1    C1        single      1.790    0.020
 CLX      CL2    C1        single      1.790    0.020
 CLX      C1     CL3       single      1.790    0.020
 CLX      O      C         double      1.220    0.020
 CLX      H      C         single      1.077    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
 CLX      CL3    C1     CL1     109.500    3.000
 CLX      CL3    C1     CL2     109.500    3.000
 CLX      CL3    C1     C       109.500    3.000
 CLX      CL1    C1     CL2     109.500    3.000
 CLX      CL1    C1     C       109.500    3.000
 CLX      CL2    C1     C       109.500    3.000
 CLX      C1     C      H       120.000    3.000
 CLX      C1     C      O       120.500    3.000
 CLX      H      C      O       123.000    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
 CLX      var_1    CL3    C1     C      O       -119.995   20.000   1
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
 CLX      chir_01  C1     C      CL1    CL2       positiv
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
 CLX      plan-1    C         0.020
 CLX      plan-1    C1        0.000
 CLX      plan-1    O         0.000
 CLX      plan-1    H         0.000
# ------------------------------------------------------
