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
BZ2      BZ2 '1-benzofuran-2-carboxylic acid      ' non-polymer        17  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BZ2
#
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
 BZ2           OAB    O    OC       -0.500      0.000    0.000    0.000
 BZ2           CAI    C    C         0.000     -1.051   -0.679    0.000
 BZ2           OAA    O    OC       -0.500     -0.989   -1.928    0.002
 BZ2           CAJ    C    CR5       0.000     -2.358   -0.010    0.000
 BZ2           OAH    O    O2        0.000     -3.552   -0.637    0.003
 BZ2           CAL    C    CR56      0.000     -4.563    0.254    0.000
 BZ2           CAF    C    CR16      0.000     -5.947    0.124   -0.006
 BZ2           HAF    H    H         0.000     -6.400   -0.859   -0.010
 BZ2           CAD    C    CR16      0.000     -6.741    1.251   -0.007
 BZ2           HAD    H    H         0.000     -7.819    1.146   -0.012
 BZ2           CAK    C    CR56      0.000     -3.993    1.542   -0.001
 BZ2           CAG    C    CR15      0.000     -2.546    1.336   -0.001
 BZ2           HAG    H    H         0.000     -1.780    2.101   -0.001
 BZ2           CAE    C    CR16      0.000     -4.817    2.671   -0.002
 BZ2           HAE    H    H         0.000     -4.381    3.662   -0.003
 BZ2           CAC    C    CR16      0.000     -6.175    2.518   -0.002
 BZ2           HAC    H    H         0.000     -6.814    3.393    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
 BZ2      OAB    n/a    CAI    START
 BZ2      CAI    OAB    CAJ    .
 BZ2      OAA    CAI    .      .
 BZ2      CAJ    CAI    OAH    .
 BZ2      OAH    CAJ    CAL    .
 BZ2      CAL    OAH    CAK    .
 BZ2      CAF    CAL    CAD    .
 BZ2      HAF    CAF    .      .
 BZ2      CAD    CAF    HAD    .
 BZ2      HAD    CAD    .      .
 BZ2      CAK    CAL    CAE    .
 BZ2      CAG    CAK    HAG    .
 BZ2      HAG    CAG    .      .
 BZ2      CAE    CAK    CAC    .
 BZ2      HAE    CAE    .      .
 BZ2      CAC    CAE    HAC    .
 BZ2      HAC    CAC    .      END
 BZ2      CAC    CAD    .    ADD
 BZ2      CAG    CAJ    .    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
 BZ2      OAA    CAI       deloc       1.250    0.020
 BZ2      CAI    OAB       deloc       1.250    0.020
 BZ2      CAC    CAD       double      1.390    0.020
 BZ2      CAC    CAE       single      1.390    0.020
 BZ2      HAC    CAC       single      1.083    0.020
 BZ2      CAD    CAF       single      1.390    0.020
 BZ2      HAD    CAD       single      1.083    0.020
 BZ2      CAE    CAK       double      1.390    0.020
 BZ2      HAE    CAE       single      1.083    0.020
 BZ2      CAF    CAL       double      1.390    0.020
 BZ2      HAF    CAF       single      1.083    0.020
 BZ2      CAG    CAJ       double      1.387    0.020
 BZ2      CAG    CAK       single      1.440    0.020
 BZ2      HAG    CAG       single      1.083    0.020
 BZ2      OAH    CAJ       single      1.370    0.020
 BZ2      CAL    OAH       single      1.329    0.020
 BZ2      CAJ    CAI       single      1.490    0.020
 BZ2      CAK    CAL       single      1.490    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
 BZ2      OAB    CAI    OAA     123.000    3.000
 BZ2      OAB    CAI    CAJ     120.000    3.000
 BZ2      OAA    CAI    CAJ     120.000    3.000
 BZ2      CAI    CAJ    OAH     108.000    3.000
 BZ2      CAI    CAJ    CAG     126.000    3.000
 BZ2      OAH    CAJ    CAG     108.000    3.000
 BZ2      CAJ    OAH    CAL     120.000    3.000
 BZ2      OAH    CAL    CAF     120.000    3.000
 BZ2      OAH    CAL    CAK     120.000    3.000
 BZ2      CAF    CAL    CAK     120.000    3.000
 BZ2      CAL    CAF    HAF     120.000    3.000
 BZ2      CAL    CAF    CAD     120.000    3.000
 BZ2      HAF    CAF    CAD     120.000    3.000
 BZ2      CAF    CAD    HAD     120.000    3.000
 BZ2      CAF    CAD    CAC     120.000    3.000
 BZ2      HAD    CAD    CAC     120.000    3.000
 BZ2      CAL    CAK    CAG     120.000    3.000
 BZ2      CAL    CAK    CAE     120.000    3.000
 BZ2      CAG    CAK    CAE     126.000    3.000
 BZ2      CAK    CAG    HAG     108.000    3.000
 BZ2      CAK    CAG    CAJ     108.000    3.000
 BZ2      HAG    CAG    CAJ     126.000    3.000
 BZ2      CAK    CAE    HAE     120.000    3.000
 BZ2      CAK    CAE    CAC     120.000    3.000
 BZ2      HAE    CAE    CAC     120.000    3.000
 BZ2      CAE    CAC    HAC     120.000    3.000
 BZ2      CAE    CAC    CAD     120.000    3.000
 BZ2      HAC    CAC    CAD     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
 BZ2      var_1    OAB    CAI    CAJ    OAH     -179.850   20.000   1
 BZ2      CONST_1  CAI    CAJ    OAH    CAL      180.000    0.000   0
 BZ2      CONST_2  CAJ    OAH    CAL    CAK        0.000    0.000   0
 BZ2      CONST_3  OAH    CAL    CAF    CAD      180.000    0.000   0
 BZ2      CONST_4  CAL    CAF    CAD    CAC        0.000    0.000   0
 BZ2      CONST_5  OAH    CAL    CAK    CAE      180.000    0.000   0
 BZ2      CONST_6  CAL    CAK    CAG    CAJ        0.000    0.000   0
 BZ2      CONST_7  CAK    CAG    CAJ    CAI      180.000    0.000   0
 BZ2      CONST_8  CAL    CAK    CAE    CAC        0.000    0.000   0
 BZ2      CONST_9  CAK    CAE    CAC    CAD        0.000    0.000   0
 BZ2      CONST_10 CAE    CAC    CAD    CAF        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
 BZ2      plan-1    CAC       0.020
 BZ2      plan-1    CAD       0.020
 BZ2      plan-1    CAE       0.020
 BZ2      plan-1    HAC       0.020
 BZ2      plan-1    CAF       0.020
 BZ2      plan-1    HAD       0.020
 BZ2      plan-1    CAK       0.020
 BZ2      plan-1    HAE       0.020
 BZ2      plan-1    CAL       0.020
 BZ2      plan-1    HAF       0.020
 BZ2      plan-1    CAG       0.020
 BZ2      plan-1    CAJ       0.020
 BZ2      plan-1    HAG       0.020
 BZ2      plan-1    OAH       0.020
 BZ2      plan-1    CAI       0.020
 BZ2      plan-2    CAI       0.020
 BZ2      plan-2    OAA       0.020
 BZ2      plan-2    OAB       0.020
 BZ2      plan-2    CAJ       0.020
# ------------------------------------------------------
