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
TCZ      TCZ '1,3,5-TRICHLORO-BENZENE             ' non-polymer        12   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCZ
#
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
 TCZ           CL5    CL   CL        0.000      0.000    0.000    0.000
 TCZ           C5     C    CR6       0.000     -1.696    0.000   -0.369
 TCZ           C6     C    CR16      0.000     -2.626    0.004    0.654
 TCZ           H6     H    H         0.000     -2.295    0.010    1.686
 TCZ           C1     C    CR6       0.000     -3.977    0.000    0.362
 TCZ           CL1    CL   CL        0.000     -5.145    0.000    1.647
 TCZ           C4     C    CR16      0.000     -2.118    0.000   -1.687
 TCZ           H4     H    H         0.000     -1.390    0.000   -2.489
 TCZ           C3     C    CR6       0.000     -3.469    0.000   -1.979
 TCZ           CL3    CL   CL        0.000     -3.999    0.000   -3.633
 TCZ           C2     C    CR16      0.000     -4.399    0.000   -0.956
 TCZ           H2     H    H         0.000     -5.457    0.000   -1.186
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
 TCZ      CL5    n/a    C5     START
 TCZ      C5     CL5    C4     .
 TCZ      C6     C5     C1     .
 TCZ      H6     C6     .      .
 TCZ      C1     C6     CL1    .
 TCZ      CL1    C1     .      .
 TCZ      C4     C5     C3     .
 TCZ      H4     C4     .      .
 TCZ      C3     C4     C2     .
 TCZ      CL3    C3     .      .
 TCZ      C2     C3     H2     .
 TCZ      H2     C2     .      END
 TCZ      C1     C2     .    ADD
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
 TCZ      C1     C2        double      1.390    0.020
 TCZ      C1     C6        single      1.390    0.020
 TCZ      CL1    C1        single      1.795    0.020
 TCZ      C2     C3        single      1.390    0.020
 TCZ      H2     C2        single      1.083    0.020
 TCZ      C3     C4        double      1.390    0.020
 TCZ      CL3    C3        single      1.795    0.020
 TCZ      C4     C5        single      1.390    0.020
 TCZ      H4     C4        single      1.083    0.020
 TCZ      C6     C5        double      1.390    0.020
 TCZ      C5     CL5       single      1.795    0.020
 TCZ      H6     C6        single      1.083    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
 TCZ      CL5    C5     C6      120.000    3.000
 TCZ      CL5    C5     C4      120.000    3.000
 TCZ      C6     C5     C4      120.000    3.000
 TCZ      C5     C6     H6      120.000    3.000
 TCZ      C5     C6     C1      120.000    3.000
 TCZ      H6     C6     C1      120.000    3.000
 TCZ      C6     C1     CL1     120.000    3.000
 TCZ      C6     C1     C2      120.000    3.000
 TCZ      CL1    C1     C2      120.000    3.000
 TCZ      C5     C4     H4      120.000    3.000
 TCZ      C5     C4     C3      120.000    3.000
 TCZ      H4     C4     C3      120.000    3.000
 TCZ      C4     C3     CL3     120.000    3.000
 TCZ      C4     C3     C2      120.000    3.000
 TCZ      CL3    C3     C2      120.000    3.000
 TCZ      C3     C2     H2      120.000    3.000
 TCZ      C3     C2     C1      120.000    3.000
 TCZ      H2     C2     C1      120.000    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
 TCZ      CONST_1  CL5    C5     C6     C1       180.000    0.000   0
 TCZ      CONST_2  C5     C6     C1     CL1      180.000    0.000   0
 TCZ      CONST_3  C6     C1     C2     C3         0.000    0.000   0
 TCZ      CONST_4  CL5    C5     C4     C3       180.000    0.000   0
 TCZ      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 TCZ      CONST_6  C4     C3     C2     C1         0.000    0.000   0
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
 TCZ      plan-1    C1        0.020
 TCZ      plan-1    C2        0.020
 TCZ      plan-1    C6        0.020
 TCZ      plan-1    CL1       0.020
 TCZ      plan-1    C3        0.020
 TCZ      plan-1    C4        0.020
 TCZ      plan-1    C5        0.020
 TCZ      plan-1    H2        0.020
 TCZ      plan-1    CL3       0.020
 TCZ      plan-1    H4        0.020
 TCZ      plan-1    CL5       0.020
 TCZ      plan-1    H6        0.020
# ------------------------------------------------------
