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
A18      A18 '5-(2-CHLOROBENZYL)-2-FUROIC ACID    ' non-polymer        24  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A18
#
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
 A18           CLAP   CL   CL        0.000      0.000    0.000    0.000
 A18           CAJ    C    CR6       0.000     -0.716    1.581   -0.027
 A18           CAI    C    CR16      0.000     -0.204    2.559   -0.861
 A18           HAI    H    H         0.000      0.641    2.336   -1.502
 A18           CAH    C    CR16      0.000     -0.770    3.819   -0.877
 A18           HAH    H    H         0.000     -0.366    4.586   -1.526
 A18           CAG    C    CR16      0.000     -1.852    4.102   -0.064
 A18           HAG    H    H         0.000     -2.295    5.090   -0.076
 A18           CAF    C    CR16      0.000     -2.369    3.123    0.764
 A18           HAF    H    H         0.000     -3.217    3.344    1.399
 A18           CAK    C    CR6       0.000     -1.804    1.862    0.781
 A18           CAL    C    CH2       0.000     -2.367    0.796    1.685
 A18           HAL1   H    H         0.000     -2.949    1.265    2.481
 A18           HAL2   H    H         0.000     -1.548    0.222    2.124
 A18           CAD    C    CR5       0.000     -3.254   -0.123    0.885
 A18           OAM    O    O2        0.000     -4.568    0.039    0.689
 A18           CAC    C    CR15      0.000     -2.854   -1.247    0.249
 A18           HAC    H    H         0.000     -1.848   -1.647    0.220
 A18           CAB    C    CR15      0.000     -3.988   -1.799   -0.366
 A18           HAB    H    H         0.000     -4.026   -2.705   -0.958
 A18           CAA    C    CR5       0.000     -5.035   -0.971   -0.075
 A18           CAE    C    C         0.000     -6.422   -1.152   -0.510
 A18           OAN    O    OC       -0.500     -6.732   -2.134   -1.219
 A18           OAO    O    OC       -0.500     -7.298   -0.327   -0.167
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
 A18      CLAP   n/a    CAJ    START
 A18      CAJ    CLAP   CAK    .
 A18      CAI    CAJ    CAH    .
 A18      HAI    CAI    .      .
 A18      CAH    CAI    CAG    .
 A18      HAH    CAH    .      .
 A18      CAG    CAH    CAF    .
 A18      HAG    CAG    .      .
 A18      CAF    CAG    HAF    .
 A18      HAF    CAF    .      .
 A18      CAK    CAJ    CAL    .
 A18      CAL    CAK    CAD    .
 A18      HAL1   CAL    .      .
 A18      HAL2   CAL    .      .
 A18      CAD    CAL    CAC    .
 A18      OAM    CAD    .      .
 A18      CAC    CAD    CAB    .
 A18      HAC    CAC    .      .
 A18      CAB    CAC    CAA    .
 A18      HAB    CAB    .      .
 A18      CAA    CAB    CAE    .
 A18      CAE    CAA    OAO    .
 A18      OAN    CAE    .      .
 A18      OAO    CAE    .      END
 A18      CAA    OAM    .    ADD
 A18      CAK    CAF    .    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
 A18      OAN    CAE       deloc       1.250    0.020
 A18      CAE    CAA       single      1.490    0.020
 A18      OAO    CAE       deloc       1.250    0.020
 A18      CAA    OAM       single      1.370    0.020
 A18      CAA    CAB       double      1.387    0.020
 A18      OAM    CAD       single      1.370    0.020
 A18      CAB    CAC       single      1.380    0.020
 A18      HAB    CAB       single      1.083    0.020
 A18      CAC    CAD       double      1.387    0.020
 A18      HAC    CAC       single      1.083    0.020
 A18      CAD    CAL       single      1.510    0.020
 A18      CAL    CAK       single      1.511    0.020
 A18      HAL1   CAL       single      1.092    0.020
 A18      HAL2   CAL       single      1.092    0.020
 A18      CAK    CAF       double      1.390    0.020
 A18      CAK    CAJ       single      1.487    0.020
 A18      CAF    CAG       single      1.390    0.020
 A18      HAF    CAF       single      1.083    0.020
 A18      CAG    CAH       double      1.390    0.020
 A18      HAG    CAG       single      1.083    0.020
 A18      CAH    CAI       single      1.390    0.020
 A18      HAH    CAH       single      1.083    0.020
 A18      CAI    CAJ       double      1.390    0.020
 A18      HAI    CAI       single      1.083    0.020
 A18      CAJ    CLAP      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
 A18      CLAP   CAJ    CAI     120.000    3.000
 A18      CLAP   CAJ    CAK     120.000    3.000
 A18      CAI    CAJ    CAK     120.000    3.000
 A18      CAJ    CAI    HAI     120.000    3.000
 A18      CAJ    CAI    CAH     120.000    3.000
 A18      HAI    CAI    CAH     120.000    3.000
 A18      CAI    CAH    HAH     120.000    3.000
 A18      CAI    CAH    CAG     120.000    3.000
 A18      HAH    CAH    CAG     120.000    3.000
 A18      CAH    CAG    HAG     120.000    3.000
 A18      CAH    CAG    CAF     120.000    3.000
 A18      HAG    CAG    CAF     120.000    3.000
 A18      CAG    CAF    HAF     120.000    3.000
 A18      CAG    CAF    CAK     120.000    3.000
 A18      HAF    CAF    CAK     120.000    3.000
 A18      CAJ    CAK    CAL     120.000    3.000
 A18      CAJ    CAK    CAF     120.000    3.000
 A18      CAL    CAK    CAF     120.000    3.000
 A18      CAK    CAL    HAL1    109.470    3.000
 A18      CAK    CAL    HAL2    109.470    3.000
 A18      CAK    CAL    CAD     109.500    3.000
 A18      HAL1   CAL    HAL2    107.900    3.000
 A18      HAL1   CAL    CAD     109.470    3.000
 A18      HAL2   CAL    CAD     109.470    3.000
 A18      CAL    CAD    OAM     126.000    3.000
 A18      CAL    CAD    CAC     126.000    3.000
 A18      OAM    CAD    CAC     108.000    3.000
 A18      CAD    OAM    CAA     108.000    3.000
 A18      CAD    CAC    HAC     126.000    3.000
 A18      CAD    CAC    CAB     108.000    3.000
 A18      HAC    CAC    CAB     126.000    3.000
 A18      CAC    CAB    HAB     126.000    3.000
 A18      CAC    CAB    CAA     108.000    3.000
 A18      HAB    CAB    CAA     126.000    3.000
 A18      CAB    CAA    CAE     126.000    3.000
 A18      CAB    CAA    OAM     108.000    3.000
 A18      CAE    CAA    OAM     108.000    3.000
 A18      CAA    CAE    OAN     120.000    3.000
 A18      CAA    CAE    OAO     120.000    3.000
 A18      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
 A18      CONST_1  CLAP   CAJ    CAI    CAH      180.000    0.000   0
 A18      CONST_2  CAJ    CAI    CAH    CAG        0.000    0.000   0
 A18      CONST_3  CAI    CAH    CAG    CAF        0.000    0.000   0
 A18      CONST_4  CAH    CAG    CAF    CAK        0.000    0.000   0
 A18      CONST_5  CLAP   CAJ    CAK    CAL        0.000    0.000   0
 A18      CONST_6  CAJ    CAK    CAF    CAG        0.000    0.000   0
 A18      var_1    CAJ    CAK    CAL    CAD      -80.293   20.000   2
 A18      var_2    CAK    CAL    CAD    CAC       90.131   20.000   2
 A18      CONST_7  CAL    CAD    OAM    CAA      180.000    0.000   0
 A18      CONST_8  CAL    CAD    CAC    CAB      180.000    0.000   0
 A18      CONST_9  CAD    CAC    CAB    CAA        0.000    0.000   0
 A18      CONST_10 CAC    CAB    CAA    CAE      180.000    0.000   0
 A18      CONST_11 CAB    CAA    OAM    CAD        0.000    0.000   0
 A18      var_3    CAB    CAA    CAE    OAO      179.391   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
 A18      plan-1    CAE       0.020
 A18      plan-1    OAN       0.020
 A18      plan-1    OAO       0.020
 A18      plan-1    CAA       0.020
 A18      plan-2    CAA       0.020
 A18      plan-2    CAE       0.020
 A18      plan-2    OAM       0.020
 A18      plan-2    CAB       0.020
 A18      plan-2    CAC       0.020
 A18      plan-2    CAD       0.020
 A18      plan-2    HAB       0.020
 A18      plan-2    HAC       0.020
 A18      plan-2    CAL       0.020
 A18      plan-3    CAK       0.020
 A18      plan-3    CAL       0.020
 A18      plan-3    CAF       0.020
 A18      plan-3    CAJ       0.020
 A18      plan-3    CAG       0.020
 A18      plan-3    CAH       0.020
 A18      plan-3    CAI       0.020
 A18      plan-3    HAF       0.020
 A18      plan-3    HAG       0.020
 A18      plan-3    HAH       0.020
 A18      plan-3    HAI       0.020
 A18      plan-3    CLAP      0.020
# ------------------------------------------------------
