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
B21      B21 '5-(2-METHOXYPHENYL)-2-FUROIC ACID   ' non-polymer        25  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B21
#
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
 B21           OAN    O    OC       -0.500      0.000    0.000    0.000
 B21           CAE    C    C         0.000     -0.444   -0.911    0.733
 B21           OAO    O    OC       -0.500      0.344   -1.607    1.411
 B21           CAA    C    CR5       0.000     -1.883   -1.164    0.796
 B21           OAM    O    O2        0.000     -2.835   -0.490    0.117
 B21           CAC    C    CR15      0.000     -2.500   -2.131    1.562
 B21           HAC    H    H         0.000     -2.015   -2.840    2.221
 B21           CAD    C    CR15      0.000     -3.873   -2.019    1.323
 B21           HAD    H    H         0.000     -4.655   -2.625    1.765
 B21           CAB    C    CR5       0.000     -4.042   -0.994    0.420
 B21           CAF    C    CR6       0.000     -5.333   -0.525   -0.119
 B21           CAH    C    CR6       0.000     -5.652    0.839   -0.096
 B21           OAP    O    O2        0.000     -4.774    1.736    0.425
 B21           CAL    C    CH3       0.000     -5.168    3.110    0.415
 B21           HAL3   H    H         0.000     -6.059    3.227    0.976
 B21           HAL2   H    H         0.000     -4.401    3.701    0.845
 B21           HAL1   H    H         0.000     -5.336    3.423   -0.583
 B21           CAG    C    CR16      0.000     -6.246   -1.438   -0.651
 B21           HAG    H    H         0.000     -6.010   -2.495   -0.664
 B21           CAJ    C    CR16      0.000     -7.447   -0.993   -1.158
 B21           HAJ    H    H         0.000     -8.153   -1.701   -1.573
 B21           CAI    C    CR16      0.000     -7.757    0.357   -1.138
 B21           HAI    H    H         0.000     -8.703    0.699   -1.540
 B21           CAK    C    CR16      0.000     -6.864    1.271   -0.609
 B21           HAK    H    H         0.000     -7.113    2.325   -0.596
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
 B21      OAN    n/a    CAE    START
 B21      CAE    OAN    CAA    .
 B21      OAO    CAE    .      .
 B21      CAA    CAE    CAC    .
 B21      OAM    CAA    .      .
 B21      CAC    CAA    CAD    .
 B21      HAC    CAC    .      .
 B21      CAD    CAC    CAB    .
 B21      HAD    CAD    .      .
 B21      CAB    CAD    CAF    .
 B21      CAF    CAB    CAG    .
 B21      CAH    CAF    OAP    .
 B21      OAP    CAH    CAL    .
 B21      CAL    OAP    HAL1   .
 B21      HAL3   CAL    .      .
 B21      HAL2   CAL    .      .
 B21      HAL1   CAL    .      .
 B21      CAG    CAF    CAJ    .
 B21      HAG    CAG    .      .
 B21      CAJ    CAG    CAI    .
 B21      HAJ    CAJ    .      .
 B21      CAI    CAJ    CAK    .
 B21      HAI    CAI    .      .
 B21      CAK    CAI    HAK    .
 B21      HAK    CAK    .      END
 B21      CAH    CAK    .    ADD
 B21      CAB    OAM    .    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
 B21      CAL    OAP       single      1.426    0.020
 B21      HAL1   CAL       single      1.059    0.020
 B21      HAL2   CAL       single      1.059    0.020
 B21      HAL3   CAL       single      1.059    0.020
 B21      OAP    CAH       single      1.370    0.020
 B21      CAH    CAF       double      1.487    0.020
 B21      CAH    CAK       single      1.390    0.020
 B21      CAK    CAI       double      1.390    0.020
 B21      HAK    CAK       single      1.083    0.020
 B21      CAI    CAJ       single      1.390    0.020
 B21      HAI    CAI       single      1.083    0.020
 B21      CAJ    CAG       double      1.390    0.020
 B21      HAJ    CAJ       single      1.083    0.020
 B21      CAG    CAF       single      1.390    0.020
 B21      HAG    CAG       single      1.083    0.020
 B21      CAF    CAB       single      1.490    0.020
 B21      CAB    OAM       single      1.370    0.020
 B21      CAB    CAD       double      1.387    0.020
 B21      OAM    CAA       single      1.370    0.020
 B21      CAD    CAC       single      1.380    0.020
 B21      HAD    CAD       single      1.083    0.020
 B21      CAC    CAA       double      1.387    0.020
 B21      HAC    CAC       single      1.083    0.020
 B21      CAA    CAE       single      1.490    0.020
 B21      OAO    CAE       deloc       1.250    0.020
 B21      CAE    OAN       deloc       1.250    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
 B21      OAN    CAE    OAO     123.000    3.000
 B21      OAN    CAE    CAA     120.000    3.000
 B21      OAO    CAE    CAA     120.000    3.000
 B21      CAE    CAA    OAM     108.000    3.000
 B21      CAE    CAA    CAC     126.000    3.000
 B21      OAM    CAA    CAC     108.000    3.000
 B21      CAA    OAM    CAB     108.000    3.000
 B21      CAA    CAC    HAC     126.000    3.000
 B21      CAA    CAC    CAD     108.000    3.000
 B21      HAC    CAC    CAD     126.000    3.000
 B21      CAC    CAD    HAD     126.000    3.000
 B21      CAC    CAD    CAB     108.000    3.000
 B21      HAD    CAD    CAB     126.000    3.000
 B21      CAD    CAB    CAF     126.000    3.000
 B21      CAD    CAB    OAM     108.000    3.000
 B21      CAF    CAB    OAM     126.000    3.000
 B21      CAB    CAF    CAH     120.000    3.000
 B21      CAB    CAF    CAG     120.000    3.000
 B21      CAH    CAF    CAG     120.000    3.000
 B21      CAF    CAH    OAP     120.000    3.000
 B21      CAF    CAH    CAK     120.000    3.000
 B21      OAP    CAH    CAK     120.000    3.000
 B21      CAH    OAP    CAL     120.000    3.000
 B21      OAP    CAL    HAL3    109.470    3.000
 B21      OAP    CAL    HAL2    109.470    3.000
 B21      OAP    CAL    HAL1    109.470    3.000
 B21      HAL3   CAL    HAL2    109.470    3.000
 B21      HAL3   CAL    HAL1    109.470    3.000
 B21      HAL2   CAL    HAL1    109.470    3.000
 B21      CAF    CAG    HAG     120.000    3.000
 B21      CAF    CAG    CAJ     120.000    3.000
 B21      HAG    CAG    CAJ     120.000    3.000
 B21      CAG    CAJ    HAJ     120.000    3.000
 B21      CAG    CAJ    CAI     120.000    3.000
 B21      HAJ    CAJ    CAI     120.000    3.000
 B21      CAJ    CAI    HAI     120.000    3.000
 B21      CAJ    CAI    CAK     120.000    3.000
 B21      HAI    CAI    CAK     120.000    3.000
 B21      CAI    CAK    HAK     120.000    3.000
 B21      CAI    CAK    CAH     120.000    3.000
 B21      HAK    CAK    CAH     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
 B21      var_1    OAN    CAE    CAA    CAC     -179.848   20.000   1
 B21      CONST_1  CAE    CAA    OAM    CAB      180.000    0.000   0
 B21      CONST_2  CAE    CAA    CAC    CAD      180.000    0.000   0
 B21      CONST_3  CAA    CAC    CAD    CAB        0.000    0.000   0
 B21      CONST_4  CAC    CAD    CAB    CAF      180.000    0.000   0
 B21      CONST_5  CAD    CAB    OAM    CAA        0.000    0.000   0
 B21      var_2    CAD    CAB    CAF    CAG      -49.990   20.000   1
 B21      CONST_6  CAB    CAF    CAH    OAP        0.000    0.000   0
 B21      CONST_7  CAF    CAH    CAK    CAI        0.000    0.000   0
 B21      var_3    CAF    CAH    OAP    CAL     -179.993   20.000   1
 B21      var_4    CAH    OAP    CAL    HAL1     -59.969   20.000   1
 B21      CONST_8  CAB    CAF    CAG    CAJ      180.000    0.000   0
 B21      CONST_9  CAF    CAG    CAJ    CAI        0.000    0.000   0
 B21      CONST_10 CAG    CAJ    CAI    CAK        0.000    0.000   0
 B21      CONST_11 CAJ    CAI    CAK    CAH        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
 B21      plan-1    CAH       0.020
 B21      plan-1    OAP       0.020
 B21      plan-1    CAK       0.020
 B21      plan-1    CAF       0.020
 B21      plan-1    CAI       0.020
 B21      plan-1    CAJ       0.020
 B21      plan-1    CAG       0.020
 B21      plan-1    HAK       0.020
 B21      plan-1    HAI       0.020
 B21      plan-1    HAJ       0.020
 B21      plan-1    HAG       0.020
 B21      plan-1    CAB       0.020
 B21      plan-2    CAB       0.020
 B21      plan-2    CAF       0.020
 B21      plan-2    OAM       0.020
 B21      plan-2    CAD       0.020
 B21      plan-2    CAC       0.020
 B21      plan-2    CAA       0.020
 B21      plan-2    HAD       0.020
 B21      plan-2    HAC       0.020
 B21      plan-2    CAE       0.020
 B21      plan-3    CAE       0.020
 B21      plan-3    CAA       0.020
 B21      plan-3    OAO       0.020
 B21      plan-3    OAN       0.020
# ------------------------------------------------------
