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
1FL      1FL '5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BEN' non-polymer        25  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_1FL
#
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
 1FL           OAB    O    OC       -0.500      0.000    0.000    0.000
 1FL           CAC    C    C         0.000      0.000    0.000    0.000
 1FL           OAD    O    OC       -0.500      0.000    0.000    0.000
 1FL           CAJ    C    CR6       0.000      0.000    0.000    0.000
 1FL           CAI    C    CR16      0.000      0.000    0.000    0.000
 1FL           HAI    H    H         0.000      0.000    0.000    0.000
 1FL           CAK    C    CR6       0.000      0.000    0.000    0.000
 1FL           OAL    O    OH1       0.000      0.000    0.000    0.000
 1FL           HAL    H    H         0.000      0.000    0.000    0.000
 1FL           CAR    C    CR16      0.000      0.000    0.000    0.000
 1FL           HAR    H    H         0.000      0.000    0.000    0.000
 1FL           CAQ    C    CR16      0.000      0.000    0.000    0.000
 1FL           HAQ    H    H         0.000      0.000    0.000    0.000
 1FL           CAP    C    CR6       0.000      0.000    0.000    0.000
 1FL           CAO    C    CR6       0.000      0.000    0.000    0.000
 1FL           CAN    C    CR6       0.000      0.000    0.000    0.000
 1FL           FAT    F    F         0.000      0.000    0.000    0.000
 1FL           CAH    C    CR16      0.000      0.000    0.000    0.000
 1FL           HAH    H    H         0.000      0.000    0.000    0.000
 1FL           CAG    C    CR16      0.000      0.000    0.000    0.000
 1FL           HAG    H    H         0.000      0.000    0.000    0.000
 1FL           CAF    C    CR6       0.000      0.000    0.000    0.000
 1FL           FAE    F    F         0.000      0.000    0.000    0.000
 1FL           CAM    C    CR16      0.000      0.000    0.000    0.000
 1FL           HAM    H    H         0.000      0.000    0.000    0.000
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
 1FL      OAB    n/a    CAC    START
 1FL      CAC    OAB    CAJ    .
 1FL      OAD    CAC    .      .
 1FL      CAJ    CAC    CAK    .
 1FL      CAI    CAJ    HAI    .
 1FL      HAI    CAI    .      .
 1FL      CAK    CAJ    CAR    .
 1FL      OAL    CAK    HAL    .
 1FL      HAL    OAL    .      .
 1FL      CAR    CAK    CAQ    .
 1FL      HAR    CAR    .      .
 1FL      CAQ    CAR    CAP    .
 1FL      HAQ    CAQ    .      .
 1FL      CAP    CAQ    CAO    .
 1FL      CAO    CAP    CAH    .
 1FL      CAN    CAO    FAT    .
 1FL      FAT    CAN    .      .
 1FL      CAH    CAO    CAG    .
 1FL      HAH    CAH    .      .
 1FL      CAG    CAH    CAF    .
 1FL      HAG    CAG    .      .
 1FL      CAF    CAG    CAM    .
 1FL      FAE    CAF    .      .
 1FL      CAM    CAF    HAM    .
 1FL      HAM    CAM    .      END
 1FL      CAN    CAM    .    ADD
 1FL      CAP    CAI    .    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
 1FL      FAT    CAN       single      1.345    0.020
 1FL      CAN    CAM       double      1.390    0.020
 1FL      CAN    CAO       single      1.487    0.020
 1FL      CAM    CAF       single      1.390    0.020
 1FL      HAM    CAM       single      1.083    0.020
 1FL      FAE    CAF       single      1.345    0.020
 1FL      CAF    CAG       double      1.390    0.020
 1FL      CAG    CAH       single      1.390    0.020
 1FL      HAG    CAG       single      1.083    0.020
 1FL      CAH    CAO       double      1.390    0.020
 1FL      HAH    CAH       single      1.083    0.020
 1FL      CAO    CAP       single      1.487    0.020
 1FL      CAP    CAI       double      1.390    0.020
 1FL      CAP    CAQ       single      1.390    0.020
 1FL      CAI    CAJ       single      1.390    0.020
 1FL      HAI    CAI       single      1.083    0.020
 1FL      CAJ    CAC       single      1.500    0.020
 1FL      CAK    CAJ       double      1.487    0.020
 1FL      OAD    CAC       deloc       1.250    0.020
 1FL      CAC    OAB       deloc       1.250    0.020
 1FL      CAQ    CAR       double      1.390    0.020
 1FL      HAQ    CAQ       single      1.083    0.020
 1FL      CAR    CAK       single      1.390    0.020
 1FL      HAR    CAR       single      1.083    0.020
 1FL      OAL    CAK       single      1.362    0.020
 1FL      HAL    OAL       single      0.967    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
 1FL      OAB    CAC    OAD     123.000    3.000
 1FL      OAB    CAC    CAJ     120.000    3.000
 1FL      OAD    CAC    CAJ     120.000    3.000
 1FL      CAC    CAJ    CAI     120.000    3.000
 1FL      CAC    CAJ    CAK     120.000    3.000
 1FL      CAI    CAJ    CAK     120.000    3.000
 1FL      CAJ    CAI    HAI     120.000    3.000
 1FL      CAJ    CAI    CAP     120.000    3.000
 1FL      HAI    CAI    CAP     120.000    3.000
 1FL      CAJ    CAK    OAL     120.000    3.000
 1FL      CAJ    CAK    CAR     120.000    3.000
 1FL      OAL    CAK    CAR     120.000    3.000
 1FL      CAK    OAL    HAL     109.470    3.000
 1FL      CAK    CAR    HAR     120.000    3.000
 1FL      CAK    CAR    CAQ     120.000    3.000
 1FL      HAR    CAR    CAQ     120.000    3.000
 1FL      CAR    CAQ    HAQ     120.000    3.000
 1FL      CAR    CAQ    CAP     120.000    3.000
 1FL      HAQ    CAQ    CAP     120.000    3.000
 1FL      CAQ    CAP    CAO     120.000    3.000
 1FL      CAQ    CAP    CAI     120.000    3.000
 1FL      CAO    CAP    CAI     120.000    3.000
 1FL      CAP    CAO    CAN     120.000    3.000
 1FL      CAP    CAO    CAH     120.000    3.000
 1FL      CAN    CAO    CAH     120.000    3.000
 1FL      CAO    CAN    FAT     120.000    3.000
 1FL      CAO    CAN    CAM     120.000    3.000
 1FL      FAT    CAN    CAM     120.000    3.000
 1FL      CAO    CAH    HAH     120.000    3.000
 1FL      CAO    CAH    CAG     120.000    3.000
 1FL      HAH    CAH    CAG     120.000    3.000
 1FL      CAH    CAG    HAG     120.000    3.000
 1FL      CAH    CAG    CAF     120.000    3.000
 1FL      HAG    CAG    CAF     120.000    3.000
 1FL      CAG    CAF    FAE     120.000    3.000
 1FL      CAG    CAF    CAM     120.000    3.000
 1FL      FAE    CAF    CAM     120.000    3.000
 1FL      CAF    CAM    HAM     120.000    3.000
 1FL      CAF    CAM    CAN     120.000    3.000
 1FL      HAM    CAM    CAN     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
 1FL      var_1    OAB    CAC    CAJ    CAK        0.000   20.000   1
 1FL      CONST_1  CAC    CAJ    CAI    CAP        0.000    0.000   0
 1FL      CONST_2  CAC    CAJ    CAK    CAR        0.000    0.000   0
 1FL      var_2    CAJ    CAK    OAL    HAL        0.000   20.000   1
 1FL      CONST_3  CAJ    CAK    CAR    CAQ        0.000    0.000   0
 1FL      CONST_4  CAK    CAR    CAQ    CAP        0.000    0.000   0
 1FL      CONST_5  CAR    CAQ    CAP    CAO        0.000    0.000   0
 1FL      CONST_6  CAQ    CAP    CAI    CAJ        0.000    0.000   0
 1FL      CONST_7  CAQ    CAP    CAO    CAH        0.000    0.000   0
 1FL      CONST_8  CAP    CAO    CAN    FAT        0.000    0.000   0
 1FL      CONST_9  CAO    CAN    CAM    CAF        0.000    0.000   0
 1FL      CONST_10 CAP    CAO    CAH    CAG        0.000    0.000   0
 1FL      CONST_11 CAO    CAH    CAG    CAF        0.000    0.000   0
 1FL      CONST_12 CAH    CAG    CAF    CAM        0.000    0.000   0
 1FL      CONST_13 CAG    CAF    CAM    CAN        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
 1FL      plan-1    CAN       0.020
 1FL      plan-1    FAT       0.020
 1FL      plan-1    CAM       0.020
 1FL      plan-1    CAO       0.020
 1FL      plan-1    CAF       0.020
 1FL      plan-1    CAG       0.020
 1FL      plan-1    CAH       0.020
 1FL      plan-1    HAM       0.020
 1FL      plan-1    FAE       0.020
 1FL      plan-1    HAG       0.020
 1FL      plan-1    HAH       0.020
 1FL      plan-1    CAP       0.020
 1FL      plan-2    CAP       0.020
 1FL      plan-2    CAO       0.020
 1FL      plan-2    CAI       0.020
 1FL      plan-2    CAQ       0.020
 1FL      plan-2    CAJ       0.020
 1FL      plan-2    CAR       0.020
 1FL      plan-2    CAK       0.020
 1FL      plan-2    HAI       0.020
 1FL      plan-2    CAC       0.020
 1FL      plan-2    HAQ       0.020
 1FL      plan-2    HAR       0.020
 1FL      plan-2    OAL       0.020
 1FL      plan-3    CAC       0.020
 1FL      plan-3    CAJ       0.020
 1FL      plan-3    OAD       0.020
 1FL      plan-3    OAB       0.020
# ------------------------------------------------------
