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
J1Z      J1Z 'thieno[3,2-b]thiophene              ' non-polymer        12   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_J1Z
#
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
 J1Z           HAD    H    H         0.000      0.003    0.001    0.001
 J1Z           CAD    C    CR15      0.000     -1.079    0.040    0.000
 J1Z           CAH    C    CR55      0.000     -1.873   -1.128    0.000
 J1Z           SAE    S    S2        0.000     -1.620   -2.882    0.000
 J1Z           CAA    C    CR15      0.000     -3.349   -3.175    0.000
 J1Z           HAA    H    H         0.000     -3.810   -4.155    0.001
 J1Z           CAG    C    CR55      0.000     -3.215   -0.864    0.000
 J1Z           CAC    C    CR15      0.000     -4.009   -2.032   -0.001
 J1Z           HAC    H    H         0.000     -5.091   -1.992   -0.002
 J1Z           SAF    S    S2        0.000     -3.468    0.890    0.000
 J1Z           CAB    C    CR15      0.000     -1.739    1.183   -0.001
 J1Z           HAB    H    H         0.000     -1.279    2.163   -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
 J1Z      HAD    n/a    CAD    START
 J1Z      CAD    HAD    CAH    .
 J1Z      CAH    CAD    CAG    .
 J1Z      SAE    CAH    CAA    .
 J1Z      CAA    SAE    HAA    .
 J1Z      HAA    CAA    .      .
 J1Z      CAG    CAH    SAF    .
 J1Z      CAC    CAG    HAC    .
 J1Z      HAC    CAC    .      .
 J1Z      SAF    CAG    CAB    .
 J1Z      CAB    SAF    HAB    .
 J1Z      HAB    CAB    .      END
 J1Z      CAA    CAC    .    ADD
 J1Z      CAB    CAD    .    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
 J1Z      CAA    CAC       double      1.380    0.020
 J1Z      CAA    SAE       single      1.745    0.020
 J1Z      CAB    CAD       double      1.380    0.020
 J1Z      CAB    SAF       single      1.745    0.020
 J1Z      CAC    CAG       single      1.390    0.020
 J1Z      CAH    CAD       single      1.390    0.020
 J1Z      SAE    CAH       single      1.695    0.020
 J1Z      SAF    CAG       single      1.695    0.020
 J1Z      CAG    CAH       double      1.390    0.020
 J1Z      HAA    CAA       single      1.083    0.020
 J1Z      HAB    CAB       single      1.083    0.020
 J1Z      HAC    CAC       single      1.083    0.020
 J1Z      CAD    HAD       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
 J1Z      HAD    CAD    CAH     108.000    3.000
 J1Z      HAD    CAD    CAB     126.000    3.000
 J1Z      CAH    CAD    CAB     108.000    3.000
 J1Z      CAD    CAH    SAE     108.000    3.000
 J1Z      CAD    CAH    CAG     108.000    3.000
 J1Z      SAE    CAH    CAG     108.000    3.000
 J1Z      CAH    SAE    CAA      91.409    3.000
 J1Z      SAE    CAA    HAA     108.000    3.000
 J1Z      SAE    CAA    CAC     108.000    3.000
 J1Z      HAA    CAA    CAC     126.000    3.000
 J1Z      CAH    CAG    CAC     108.000    3.000
 J1Z      CAH    CAG    SAF     108.000    3.000
 J1Z      CAC    CAG    SAF     108.000    3.000
 J1Z      CAG    CAC    HAC     108.000    3.000
 J1Z      CAG    CAC    CAA     108.000    3.000
 J1Z      HAC    CAC    CAA     126.000    3.000
 J1Z      CAG    SAF    CAB      91.409    3.000
 J1Z      SAF    CAB    HAB     108.000    3.000
 J1Z      SAF    CAB    CAD     108.000    3.000
 J1Z      HAB    CAB    CAD     126.000    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
 J1Z      CONST_1  HAD    CAD    CAH    CAG      180.000    0.000   0
 J1Z      CONST_2  CAD    CAH    SAE    CAA      180.000    0.000   0
 J1Z      CONST_3  CAH    SAE    CAA    CAC        0.000    0.000   0
 J1Z      CONST_4  SAE    CAA    CAC    CAG        0.000    0.000   0
 J1Z      CONST_5  CAD    CAH    CAG    SAF        0.000    0.000   0
 J1Z      CONST_6  CAH    CAG    CAC    CAA        0.000    0.000   0
 J1Z      CONST_7  CAH    CAG    SAF    CAB        0.000    0.000   0
 J1Z      CONST_8  CAG    SAF    CAB    CAD        0.000    0.000   0
 J1Z      CONST_9  SAF    CAB    CAD    HAD      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
 J1Z      plan-1    CAA       0.020
 J1Z      plan-1    CAC       0.020
 J1Z      plan-1    SAE       0.020
 J1Z      plan-1    HAA       0.020
 J1Z      plan-1    CAG       0.020
 J1Z      plan-1    HAC       0.020
 J1Z      plan-1    SAF       0.020
 J1Z      plan-1    CAH       0.020
 J1Z      plan-1    CAD       0.020
 J1Z      plan-1    CAB       0.020
 J1Z      plan-1    HAB       0.020
 J1Z      plan-1    HAD       0.020
# ------------------------------------------------------
