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
F3B      F3B '1,3,5-trichloro-2,4,6-trifluorobenze' non-polymer        12  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_F3B
#
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
 F3B           CL2    CL   CL        0.000      0.000    0.000    0.000
 F3B           C2     C    CR6       0.000     -1.689   -0.400   -0.003
 F3B           C1     C    CR6       0.000     -2.639    0.608    0.000
 F3B           F1     F    F         0.000     -2.251    1.903    0.002
 F3B           C3     C    CR6       0.000     -2.087   -1.726   -0.008
 F3B           F3     F    F         0.000     -1.160   -2.709   -0.010
 F3B           C4     C    CR6       0.000     -3.435   -2.045   -0.003
 F3B           CL4    CL   CL        0.000     -3.933   -3.708   -0.001
 F3B           C5     C    CR6       0.000     -4.385   -1.037    0.000
 F3B           F5     F    F         0.000     -5.700   -1.348    0.004
 F3B           C6     C    CR6       0.000     -3.987    0.290   -0.003
 F3B           CL6    CL   CL        0.000     -5.177    1.553    0.000
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
 F3B      CL2    n/a    C2     START
 F3B      C2     CL2    C3     .
 F3B      C1     C2     F1     .
 F3B      F1     C1     .      .
 F3B      C3     C2     C4     .
 F3B      F3     C3     .      .
 F3B      C4     C3     C5     .
 F3B      CL4    C4     .      .
 F3B      C5     C4     C6     .
 F3B      F5     C5     .      .
 F3B      C6     C5     CL6    .
 F3B      CL6    C6     .      END
 F3B      C6     C1     .    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
 F3B      CL6    C6        single      1.795    0.020
 F3B      C6     C1        double      1.487    0.020
 F3B      C6     C5        single      1.487    0.020
 F3B      F1     C1        single      1.345    0.020
 F3B      C1     C2        single      1.487    0.020
 F3B      F5     C5        single      1.345    0.020
 F3B      C5     C4        double      1.487    0.020
 F3B      CL4    C4        single      1.795    0.020
 F3B      C4     C3        single      1.487    0.020
 F3B      F3     C3        single      1.345    0.020
 F3B      C3     C2        double      1.487    0.020
 F3B      C2     CL2       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
 F3B      CL2    C2     C1      120.000    3.000
 F3B      CL2    C2     C3      120.000    3.000
 F3B      C1     C2     C3      120.000    3.000
 F3B      C2     C1     F1      120.000    3.000
 F3B      C2     C1     C6      120.000    3.000
 F3B      F1     C1     C6      120.000    3.000
 F3B      C2     C3     F3      120.000    3.000
 F3B      C2     C3     C4      120.000    3.000
 F3B      F3     C3     C4      120.000    3.000
 F3B      C3     C4     CL4     120.000    3.000
 F3B      C3     C4     C5      120.000    3.000
 F3B      CL4    C4     C5      120.000    3.000
 F3B      C4     C5     F5      120.000    3.000
 F3B      C4     C5     C6      120.000    3.000
 F3B      F5     C5     C6      120.000    3.000
 F3B      C5     C6     CL6     120.000    3.000
 F3B      C5     C6     C1      120.000    3.000
 F3B      CL6    C6     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
 F3B      CONST_1  CL2    C2     C1     F1         0.000    0.000   0
 F3B      CONST_2  CL2    C2     C3     C4       180.000    0.000   0
 F3B      CONST_3  C2     C3     C4     C5         0.000    0.000   0
 F3B      CONST_4  C3     C4     C5     C6         0.000    0.000   0
 F3B      CONST_5  C4     C5     C6     CL6      180.000    0.000   0
 F3B      CONST_6  C5     C6     C1     C2         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
 F3B      plan-1    C6        0.020
 F3B      plan-1    CL6       0.020
 F3B      plan-1    C1        0.020
 F3B      plan-1    C5        0.020
 F3B      plan-1    C4        0.020
 F3B      plan-1    C3        0.020
 F3B      plan-1    C2        0.020
 F3B      plan-1    F1        0.020
 F3B      plan-1    F5        0.020
 F3B      plan-1    CL4       0.020
 F3B      plan-1    F3        0.020
 F3B      plan-1    CL2       0.020
# ------------------------------------------------------
