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
5CL      5CL '1,2,3,4,5-PENTACHLOROBENZENE        ' non-polymer        12  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_5CL
#
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
 5CL           CL5    CL   CL        0.000      0.000    0.000    0.000
 5CL           C1     C    CR6       0.000     -1.735   -0.052   -0.001
 5CL           C6     C    CR6       0.000     -2.390   -1.271   -0.002
 5CL           CL3    CL   CL        0.000     -1.478   -2.748    0.000
 5CL           C5     C    CR6       0.000     -3.774   -1.313   -0.002
 5CL           CL2    CL   CL        0.000     -4.597   -2.842   -0.002
 5CL           C4     C    CR6       0.000     -4.501   -0.135    0.003
 5CL           CL1    CL   CL        0.000     -6.236   -0.187    0.002
 5CL           C3     C    CR6       0.000     -3.845    1.084   -0.001
 5CL           CL4    CL   CL        0.000     -4.757    2.560   -0.001
 5CL           C2     C    CR16      0.000     -2.462    1.124   -0.001
 5CL           H2     H    H         0.000     -1.949    2.078   -0.002
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
 5CL      CL5    n/a    C1     START
 5CL      C1     CL5    C6     .
 5CL      C6     C1     C5     .
 5CL      CL3    C6     .      .
 5CL      C5     C6     C4     .
 5CL      CL2    C5     .      .
 5CL      C4     C5     C3     .
 5CL      CL1    C4     .      .
 5CL      C3     C4     C2     .
 5CL      CL4    C3     .      .
 5CL      C2     C3     H2     .
 5CL      H2     C2     .      END
 5CL      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
 5CL      C1     C2        single      1.390    0.020
 5CL      C6     C1        double      1.487    0.020
 5CL      C1     CL5       single      1.795    0.020
 5CL      C2     C3        double      1.390    0.020
 5CL      H2     C2        single      1.083    0.020
 5CL      C3     C4        single      1.487    0.020
 5CL      CL4    C3        single      1.795    0.020
 5CL      C4     C5        double      1.487    0.020
 5CL      CL1    C4        single      1.795    0.020
 5CL      C5     C6        single      1.487    0.020
 5CL      CL2    C5        single      1.795    0.020
 5CL      CL3    C6        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
 5CL      CL5    C1     C6      120.000    3.000
 5CL      CL5    C1     C2      120.000    3.000
 5CL      C6     C1     C2      120.000    3.000
 5CL      C1     C6     CL3     120.000    3.000
 5CL      C1     C6     C5      120.000    3.000
 5CL      CL3    C6     C5      120.000    3.000
 5CL      C6     C5     CL2     120.000    3.000
 5CL      C6     C5     C4      120.000    3.000
 5CL      CL2    C5     C4      120.000    3.000
 5CL      C5     C4     CL1     120.000    3.000
 5CL      C5     C4     C3      120.000    3.000
 5CL      CL1    C4     C3      120.000    3.000
 5CL      C4     C3     CL4     120.000    3.000
 5CL      C4     C3     C2      120.000    3.000
 5CL      CL4    C3     C2      120.000    3.000
 5CL      C3     C2     H2      120.000    3.000
 5CL      C3     C2     C1      120.000    3.000
 5CL      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
 5CL      CONST_1  CL5    C1     C2     C3       180.000    0.000   0
 5CL      CONST_2  CL5    C1     C6     C5       180.000    0.000   0
 5CL      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 5CL      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 5CL      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 5CL      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
 5CL      plan-1    C1        0.020
 5CL      plan-1    C2        0.020
 5CL      plan-1    C6        0.020
 5CL      plan-1    CL5       0.020
 5CL      plan-1    C3        0.020
 5CL      plan-1    C4        0.020
 5CL      plan-1    C5        0.020
 5CL      plan-1    H2        0.020
 5CL      plan-1    CL4       0.020
 5CL      plan-1    CL1       0.020
 5CL      plan-1    CL2       0.020
 5CL      plan-1    CL3       0.020
# ------------------------------------------------------
