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
B23      B23 '5-(2-NITROPHENYL)-2-FUROIC ACID     ' non-polymer        23  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B23
#
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
 B23           OAP    O    O         0.000      0.000    0.000    0.000
 B23           NAL    N    N         1.000     -0.577    0.980    0.437
 B23           OAQ    O    O        -1.000      0.060    1.957    0.787
 B23           CAH    C    CR6       0.000     -2.054    0.984    0.542
 B23           CAK    C    CR16      0.000     -2.709    2.094    1.031
 B23           HAK    H    H         0.000     -2.142    2.966    1.334
 B23           CAI    C    CR16      0.000     -4.089    2.097    1.135
 B23           HAI    H    H         0.000     -4.599    2.970    1.524
 B23           CAJ    C    CR16      0.000     -4.821    0.989    0.744
 B23           HAJ    H    H         0.000     -5.900    0.998    0.828
 B23           CAG    C    CR16      0.000     -4.179   -0.126    0.248
 B23           HAG    H    H         0.000     -4.753   -0.993   -0.058
 B23           CAF    C    CR6       0.000     -2.786   -0.135    0.140
 B23           CAB    C    CR5       0.000     -2.092   -1.326   -0.390
 B23           OAM    O    O2        0.000     -1.164   -1.323   -1.360
 B23           CAD    C    CR15      0.000     -2.289   -2.613    0.024
 B23           HAD    H    H         0.000     -2.974   -2.943    0.794
 B23           CAC    C    CR15      0.000     -1.438   -3.424   -0.735
 B23           HAC    H    H         0.000     -1.341   -4.500   -0.666
 B23           CAA    C    CR5       0.000     -0.748   -2.588   -1.587
 B23           CAE    C    C         0.000      0.256   -3.000   -2.568
 B23           OAN    O    OC       -0.500      0.812   -2.144   -3.291
 B23           OAO    O    OC       -0.500      0.558   -4.209   -2.684
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
 B23      OAP    n/a    NAL    START
 B23      NAL    OAP    CAH    .
 B23      OAQ    NAL    .      .
 B23      CAH    NAL    CAF    .
 B23      CAK    CAH    CAI    .
 B23      HAK    CAK    .      .
 B23      CAI    CAK    CAJ    .
 B23      HAI    CAI    .      .
 B23      CAJ    CAI    CAG    .
 B23      HAJ    CAJ    .      .
 B23      CAG    CAJ    HAG    .
 B23      HAG    CAG    .      .
 B23      CAF    CAH    CAB    .
 B23      CAB    CAF    CAD    .
 B23      OAM    CAB    .      .
 B23      CAD    CAB    CAC    .
 B23      HAD    CAD    .      .
 B23      CAC    CAD    CAA    .
 B23      HAC    CAC    .      .
 B23      CAA    CAC    CAE    .
 B23      CAE    CAA    OAO    .
 B23      OAN    CAE    .      .
 B23      OAO    CAE    .      END
 B23      CAA    OAM    .    ADD
 B23      CAF    CAG    .    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
 B23      OAN    CAE       deloc       1.250    0.020
 B23      OAO    CAE       deloc       1.250    0.020
 B23      CAE    CAA       single      1.490    0.020
 B23      CAA    OAM       single      1.370    0.020
 B23      CAA    CAC       double      1.387    0.020
 B23      OAM    CAB       single      1.370    0.020
 B23      CAC    CAD       single      1.380    0.020
 B23      HAC    CAC       single      1.083    0.020
 B23      CAD    CAB       double      1.387    0.020
 B23      HAD    CAD       single      1.083    0.020
 B23      CAB    CAF       single      1.490    0.020
 B23      CAF    CAG       single      1.390    0.020
 B23      CAF    CAH       double      1.487    0.020
 B23      CAG    CAJ       double      1.390    0.020
 B23      HAG    CAG       single      1.083    0.020
 B23      CAJ    CAI       single      1.390    0.020
 B23      HAJ    CAJ       single      1.083    0.020
 B23      CAI    CAK       double      1.390    0.020
 B23      HAI    CAI       single      1.083    0.020
 B23      CAK    CAH       single      1.390    0.020
 B23      HAK    CAK       single      1.083    0.020
 B23      CAH    NAL       single      1.400    0.020
 B23      OAQ    NAL       single      1.400    0.020
 B23      NAL    OAP       double      1.220    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
 B23      OAP    NAL    OAQ     120.000    3.000
 B23      OAP    NAL    CAH     120.000    3.000
 B23      OAQ    NAL    CAH     120.000    3.000
 B23      NAL    CAH    CAK     120.000    3.000
 B23      NAL    CAH    CAF     120.000    3.000
 B23      CAK    CAH    CAF     120.000    3.000
 B23      CAH    CAK    HAK     120.000    3.000
 B23      CAH    CAK    CAI     120.000    3.000
 B23      HAK    CAK    CAI     120.000    3.000
 B23      CAK    CAI    HAI     120.000    3.000
 B23      CAK    CAI    CAJ     120.000    3.000
 B23      HAI    CAI    CAJ     120.000    3.000
 B23      CAI    CAJ    HAJ     120.000    3.000
 B23      CAI    CAJ    CAG     120.000    3.000
 B23      HAJ    CAJ    CAG     120.000    3.000
 B23      CAJ    CAG    HAG     120.000    3.000
 B23      CAJ    CAG    CAF     120.000    3.000
 B23      HAG    CAG    CAF     120.000    3.000
 B23      CAH    CAF    CAB     120.000    3.000
 B23      CAH    CAF    CAG     120.000    3.000
 B23      CAB    CAF    CAG     120.000    3.000
 B23      CAF    CAB    OAM     126.000    3.000
 B23      CAF    CAB    CAD     126.000    3.000
 B23      OAM    CAB    CAD     108.000    3.000
 B23      CAB    OAM    CAA     108.000    3.000
 B23      CAB    CAD    HAD     126.000    3.000
 B23      CAB    CAD    CAC     108.000    3.000
 B23      HAD    CAD    CAC     126.000    3.000
 B23      CAD    CAC    HAC     126.000    3.000
 B23      CAD    CAC    CAA     108.000    3.000
 B23      HAC    CAC    CAA     126.000    3.000
 B23      CAC    CAA    CAE     126.000    3.000
 B23      CAC    CAA    OAM     108.000    3.000
 B23      CAE    CAA    OAM     108.000    3.000
 B23      CAA    CAE    OAN     120.000    3.000
 B23      CAA    CAE    OAO     120.000    3.000
 B23      OAN    CAE    OAO     123.000    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
 B23      var_1    OAP    NAL    CAH    CAF        0.016   20.000   1
 B23      CONST_1  NAL    CAH    CAK    CAI      180.000    0.000   0
 B23      CONST_2  CAH    CAK    CAI    CAJ        0.000    0.000   0
 B23      CONST_3  CAK    CAI    CAJ    CAG        0.000    0.000   0
 B23      CONST_4  CAI    CAJ    CAG    CAF        0.000    0.000   0
 B23      CONST_5  NAL    CAH    CAF    CAB        0.000    0.000   0
 B23      CONST_6  CAH    CAF    CAG    CAJ        0.000    0.000   0
 B23      var_2    CAH    CAF    CAB    CAD      129.851   20.000   1
 B23      CONST_7  CAF    CAB    OAM    CAA      180.000    0.000   0
 B23      CONST_8  CAF    CAB    CAD    CAC      180.000    0.000   0
 B23      CONST_9  CAB    CAD    CAC    CAA        0.000    0.000   0
 B23      CONST_10 CAD    CAC    CAA    CAE      180.000    0.000   0
 B23      CONST_11 CAC    CAA    OAM    CAB        0.000    0.000   0
 B23      var_3    CAC    CAA    CAE    OAO       -0.174   20.000   1
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
 B23      plan-1    CAE       0.020
 B23      plan-1    OAN       0.020
 B23      plan-1    OAO       0.020
 B23      plan-1    CAA       0.020
 B23      plan-2    CAA       0.020
 B23      plan-2    CAE       0.020
 B23      plan-2    OAM       0.020
 B23      plan-2    CAC       0.020
 B23      plan-2    CAD       0.020
 B23      plan-2    CAB       0.020
 B23      plan-2    HAC       0.020
 B23      plan-2    HAD       0.020
 B23      plan-2    CAF       0.020
 B23      plan-3    CAF       0.020
 B23      plan-3    CAB       0.020
 B23      plan-3    CAG       0.020
 B23      plan-3    CAH       0.020
 B23      plan-3    CAJ       0.020
 B23      plan-3    CAI       0.020
 B23      plan-3    CAK       0.020
 B23      plan-3    HAG       0.020
 B23      plan-3    HAJ       0.020
 B23      plan-3    HAI       0.020
 B23      plan-3    HAK       0.020
 B23      plan-3    NAL       0.020
 B23      plan-4    NAL       0.020
 B23      plan-4    CAH       0.020
 B23      plan-4    OAQ       0.020
 B23      plan-4    OAP       0.020
# ------------------------------------------------------
