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
PCI      PCI 'PENTACHLOROPHENOL                   ' non-polymer        13  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCI
#
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
 PCI           CL5    CL   CL        0.000      0.000    0.000    0.000
 PCI           C6     C    CR6       0.000     -1.668    0.002    0.479
 PCI           C1     C    CR6       0.000     -2.004    0.000    1.825
 PCI           O1     O    OH1       0.000     -1.027    0.001    2.770
 PCI           HO1    H    H         0.000     -0.796   -0.910    2.996
 PCI           C5     C    CR6       0.000     -2.664   -0.004   -0.481
 PCI           CL4    CL   CL        0.000     -2.243   -0.007   -2.165
 PCI           C4     C    CR6       0.000     -3.994   -0.001   -0.099
 PCI           CL3    CL   CL        0.000     -5.242   -0.002   -1.306
 PCI           C3     C    CR6       0.000     -4.331    0.002    1.243
 PCI           CL2    CL   CL        0.000     -6.000    0.007    1.719
 PCI           C2     C    CR6       0.000     -3.338    0.003    2.206
 PCI           CL1    CL   CL        0.000     -3.761    0.009    3.889
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
 PCI      CL5    n/a    C6     START
 PCI      C6     CL5    C5     .
 PCI      C1     C6     O1     .
 PCI      O1     C1     HO1    .
 PCI      HO1    O1     .      .
 PCI      C5     C6     C4     .
 PCI      CL4    C5     .      .
 PCI      C4     C5     C3     .
 PCI      CL3    C4     .      .
 PCI      C3     C4     C2     .
 PCI      CL2    C3     .      .
 PCI      C2     C3     CL1    .
 PCI      CL1    C2     .      END
 PCI      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
 PCI      O1     C1        single      1.362    0.020
 PCI      HO1    O1        single      0.967    0.020
 PCI      C1     C2        double      1.487    0.020
 PCI      C1     C6        single      1.487    0.020
 PCI      CL1    C2        single      1.795    0.020
 PCI      C2     C3        single      1.487    0.020
 PCI      CL2    C3        single      1.795    0.020
 PCI      C3     C4        double      1.487    0.020
 PCI      CL3    C4        single      1.795    0.020
 PCI      C4     C5        single      1.487    0.020
 PCI      CL4    C5        single      1.795    0.020
 PCI      C5     C6        double      1.487    0.020
 PCI      C6     CL5       single      1.795    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
 PCI      CL5    C6     C1      120.000    3.000
 PCI      CL5    C6     C5      120.000    3.000
 PCI      C1     C6     C5      120.000    3.000
 PCI      C6     C1     O1      120.000    3.000
 PCI      C6     C1     C2      120.000    3.000
 PCI      O1     C1     C2      120.000    3.000
 PCI      C1     O1     HO1     109.470    3.000
 PCI      C6     C5     CL4     120.000    3.000
 PCI      C6     C5     C4      120.000    3.000
 PCI      CL4    C5     C4      120.000    3.000
 PCI      C5     C4     CL3     120.000    3.000
 PCI      C5     C4     C3      120.000    3.000
 PCI      CL3    C4     C3      120.000    3.000
 PCI      C4     C3     CL2     120.000    3.000
 PCI      C4     C3     C2      120.000    3.000
 PCI      CL2    C3     C2      120.000    3.000
 PCI      C3     C2     CL1     120.000    3.000
 PCI      C3     C2     C1      120.000    3.000
 PCI      CL1    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
 PCI      CONST_1  CL5    C6     C1     O1         0.000    0.000   0
 PCI      CONST_2  C6     C1     C2     C3         0.000    0.000   0
 PCI      var_1    C6     C1     O1     HO1      -90.240   20.000   1
 PCI      CONST_3  CL5    C6     C5     C4       180.000    0.000   0
 PCI      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 PCI      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 PCI      CONST_6  C4     C3     C2     CL1      180.000    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
 PCI      plan-1    C1        0.020
 PCI      plan-1    O1        0.020
 PCI      plan-1    C2        0.020
 PCI      plan-1    C6        0.020
 PCI      plan-1    C3        0.020
 PCI      plan-1    C4        0.020
 PCI      plan-1    C5        0.020
 PCI      plan-1    CL1       0.020
 PCI      plan-1    CL2       0.020
 PCI      plan-1    CL3       0.020
 PCI      plan-1    CL4       0.020
 PCI      plan-1    CL5       0.020
# ------------------------------------------------------
