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
YAN      YAN '1,2-DICHLOROBENZENE                 ' non-polymer        12   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YAN
#
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
 YAN           CL2    CL   CL        0.000      0.000    0.000    0.000
 YAN           CAH    C    CR6       0.000     -1.384   -0.294   -0.993
 YAN           CAG    C    CR6       0.000     -1.280   -0.858   -2.265
 YAN           CL1    CL   CL        0.000      0.243   -1.307   -2.949
 YAN           CAF    C    CR16      0.000     -2.636    0.053   -0.486
 YAN           HAF    H    H         0.000     -2.718    0.491    0.502
 YAN           CAD    C    CR16      0.000     -3.783   -0.164   -1.249
 YAN           HAD    H    H         0.000     -4.755    0.105   -0.855
 YAN           CAC    C    CR16      0.000     -3.678   -0.727   -2.520
 YAN           HAC    H    H         0.000     -4.569   -0.895   -3.113
 YAN           CAE    C    CR16      0.000     -2.426   -1.075   -3.028
 YAN           HAE    H    H         0.000     -2.345   -1.513   -4.016
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
 YAN      CL2    n/a    CAH    START
 YAN      CAH    CL2    CAF    .
 YAN      CAG    CAH    CL1    .
 YAN      CL1    CAG    .      .
 YAN      CAF    CAH    CAD    .
 YAN      HAF    CAF    .      .
 YAN      CAD    CAF    CAC    .
 YAN      HAD    CAD    .      .
 YAN      CAC    CAD    CAE    .
 YAN      HAC    CAC    .      .
 YAN      CAE    CAC    HAE    .
 YAN      HAE    CAE    .      END
 YAN      CAG    CAE    .    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
 YAN      CL1    CAG       single      1.795    0.020
 YAN      CAG    CAE       double      1.390    0.020
 YAN      CAG    CAH       single      1.487    0.020
 YAN      CAE    CAC       single      1.390    0.020
 YAN      HAE    CAE       single      1.083    0.020
 YAN      CAC    CAD       double      1.390    0.020
 YAN      HAC    CAC       single      1.083    0.020
 YAN      CAD    CAF       single      1.390    0.020
 YAN      HAD    CAD       single      1.083    0.020
 YAN      CAF    CAH       double      1.390    0.020
 YAN      HAF    CAF       single      1.083    0.020
 YAN      CAH    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
 YAN      CL2    CAH    CAG     120.000    3.000
 YAN      CL2    CAH    CAF     120.000    3.000
 YAN      CAG    CAH    CAF     120.000    3.000
 YAN      CAH    CAG    CL1     120.000    3.000
 YAN      CAH    CAG    CAE     120.000    3.000
 YAN      CL1    CAG    CAE     120.000    3.000
 YAN      CAH    CAF    HAF     120.000    3.000
 YAN      CAH    CAF    CAD     120.000    3.000
 YAN      HAF    CAF    CAD     120.000    3.000
 YAN      CAF    CAD    HAD     120.000    3.000
 YAN      CAF    CAD    CAC     120.000    3.000
 YAN      HAD    CAD    CAC     120.000    3.000
 YAN      CAD    CAC    HAC     120.000    3.000
 YAN      CAD    CAC    CAE     120.000    3.000
 YAN      HAC    CAC    CAE     120.000    3.000
 YAN      CAC    CAE    HAE     120.000    3.000
 YAN      CAC    CAE    CAG     120.000    3.000
 YAN      HAE    CAE    CAG     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
 YAN      CONST_1  CL2    CAH    CAG    CL1        0.000    0.000   0
 YAN      CONST_2  CAH    CAG    CAE    CAC        0.000    0.000   0
 YAN      CONST_3  CL2    CAH    CAF    CAD      180.000    0.000   0
 YAN      CONST_4  CAH    CAF    CAD    CAC        0.000    0.000   0
 YAN      CONST_5  CAF    CAD    CAC    CAE        0.000    0.000   0
 YAN      CONST_6  CAD    CAC    CAE    CAG        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
 YAN      plan-1    CAG       0.020
 YAN      plan-1    CL1       0.020
 YAN      plan-1    CAE       0.020
 YAN      plan-1    CAH       0.020
 YAN      plan-1    CAC       0.020
 YAN      plan-1    CAD       0.020
 YAN      plan-1    CAF       0.020
 YAN      plan-1    HAE       0.020
 YAN      plan-1    HAC       0.020
 YAN      plan-1    HAD       0.020
 YAN      plan-1    HAF       0.020
 YAN      plan-1    CL2       0.020
# ------------------------------------------------------
