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
PFP      PFP '2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2' non-polymer        50  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFP
#
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
 PFP           OAC    O    OH1       0.000      0.000    0.000    0.000
 PFP           HAC    H    H         0.000      0.676    0.187    0.665
 PFP           CAM    C    CH2       0.000     -0.105    1.108   -0.894
 PFP           HAM1   H    H         0.000      0.856    1.271   -1.386
 PFP           HAM2   H    H         0.000     -0.382    2.003   -0.333
 PFP           CAN    C    CH2       0.000     -1.174    0.814   -1.948
 PFP           HAN1   H    H         0.000     -0.895   -0.079   -2.509
 PFP           HAN2   H    H         0.000     -1.254    1.662   -2.631
 PFP           NAQ    N    NH1       0.000     -2.464    0.594   -1.287
 PFP           HAQ    H    H         0.000     -2.532    0.651   -0.281
 PFP           CAY    C    CR6       0.000     -3.588    0.309   -2.041
 PFP           NAO    N    NRD6      0.000     -3.517    0.232   -3.368
 PFP           CAL    C    CR16      0.000     -4.590   -0.041   -4.087
 PFP           HAL    H    H         0.000     -4.492   -0.096   -5.164
 PFP           NAP    N    NRD6      0.000     -5.774   -0.247   -3.552
 PFP           CBB    C    CR56      0.000     -5.944   -0.190   -2.233
 PFP           CBC    C    CR56      0.000     -4.829    0.097   -1.427
 PFP           OAT    O    O2        0.000     -7.004   -0.352   -1.423
 PFP           CAZ    C    CR5       0.000     -6.658   -0.190   -0.129
 PFP           CAW    C    CR6       0.000     -7.578   -0.300    1.018
 PFP           CAI    C    CR16      0.000     -7.215   -1.050    2.139
 PFP           HAI    H    H         0.000     -6.257   -1.554    2.167
 PFP           CAE    C    CR16      0.000     -8.077   -1.146    3.210
 PFP           HAE    H    H         0.000     -7.793   -1.722    4.082
 PFP           CAU    C    CR6       0.000     -9.309   -0.508    3.173
 PFP           OAR    O    O2        0.000    -10.157   -0.609    4.228
 PFP           CAA    C    CH3       0.000     -9.509   -1.429    5.201
 PFP           HAA3   H    H         0.000     -9.312   -2.383    4.785
 PFP           HAA2   H    H         0.000     -8.597   -0.977    5.494
 PFP           HAA1   H    H         0.000    -10.137   -1.536    6.047
 PFP           CAD    C    CR16      0.000     -9.674    0.239    2.060
 PFP           HAD    H    H         0.000    -10.635    0.740    2.037
 PFP           CAH    C    CR16      0.000     -8.817    0.345    0.987
 PFP           HAH    H    H         0.000     -9.104    0.928    0.120
 PFP           CBA    C    CR5       0.000     -5.323    0.097   -0.044
 PFP           CAX    C    CR6       0.000     -4.540    0.354    1.184
 PFP           CAK    C    CR16      0.000     -4.779    1.502    1.939
 PFP           HAK    H    H         0.000     -5.540    2.208    1.626
 PFP           CAG    C    CR16      0.000     -4.048    1.738    3.082
 PFP           HAG    H    H         0.000     -4.234    2.630    3.669
 PFP           CAJ    C    CR16      0.000     -3.563   -0.553    1.593
 PFP           HAJ    H    H         0.000     -3.379   -1.449    1.014
 PFP           CAF    C    CR16      0.000     -2.831   -0.307    2.735
 PFP           HAF    H    H         0.000     -2.067   -1.008    3.049
 PFP           CAV    C    CR6       0.000     -3.073    0.836    3.484
 PFP           OAS    O    O2        0.000     -2.353    1.072    4.613
 PFP           CAB    C    CH3       0.000     -1.443   -0.019    4.758
 PFP           HAB3   H    H         0.000     -1.987   -0.924    4.842
 PFP           HAB2   H    H         0.000     -0.809   -0.066    3.911
 PFP           HAB1   H    H         0.000     -0.858    0.123    5.630
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
 PFP      OAC    n/a    CAM    START
 PFP      HAC    OAC    .      .
 PFP      CAM    OAC    CAN    .
 PFP      HAM1   CAM    .      .
 PFP      HAM2   CAM    .      .
 PFP      CAN    CAM    NAQ    .
 PFP      HAN1   CAN    .      .
 PFP      HAN2   CAN    .      .
 PFP      NAQ    CAN    CAY    .
 PFP      HAQ    NAQ    .      .
 PFP      CAY    NAQ    NAO    .
 PFP      NAO    CAY    CAL    .
 PFP      CAL    NAO    NAP    .
 PFP      HAL    CAL    .      .
 PFP      NAP    CAL    CBB    .
 PFP      CBB    NAP    OAT    .
 PFP      CBC    CBB    .      .
 PFP      OAT    CBB    CAZ    .
 PFP      CAZ    OAT    CBA    .
 PFP      CAW    CAZ    CAI    .
 PFP      CAI    CAW    CAE    .
 PFP      HAI    CAI    .      .
 PFP      CAE    CAI    CAU    .
 PFP      HAE    CAE    .      .
 PFP      CAU    CAE    CAD    .
 PFP      OAR    CAU    CAA    .
 PFP      CAA    OAR    HAA1   .
 PFP      HAA3   CAA    .      .
 PFP      HAA2   CAA    .      .
 PFP      HAA1   CAA    .      .
 PFP      CAD    CAU    CAH    .
 PFP      HAD    CAD    .      .
 PFP      CAH    CAD    HAH    .
 PFP      HAH    CAH    .      .
 PFP      CBA    CAZ    CAX    .
 PFP      CAX    CBA    CAJ    .
 PFP      CAK    CAX    CAG    .
 PFP      HAK    CAK    .      .
 PFP      CAG    CAK    HAG    .
 PFP      HAG    CAG    .      .
 PFP      CAJ    CAX    CAF    .
 PFP      HAJ    CAJ    .      .
 PFP      CAF    CAJ    CAV    .
 PFP      HAF    CAF    .      .
 PFP      CAV    CAF    OAS    .
 PFP      OAS    CAV    CAB    .
 PFP      CAB    OAS    HAB1   .
 PFP      HAB3   CAB    .      .
 PFP      HAB2   CAB    .      .
 PFP      HAB1   CAB    .      END
 PFP      CAV    CAG    .    ADD
 PFP      CBA    CBC    .    ADD
 PFP      CBC    CAY    .    ADD
 PFP      CAW    CAH    .    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
 PFP      CAB    OAS       single      1.426    0.020
 PFP      HAB1   CAB       single      1.059    0.020
 PFP      HAB2   CAB       single      1.059    0.020
 PFP      HAB3   CAB       single      1.059    0.020
 PFP      OAS    CAV       single      1.370    0.020
 PFP      CAV    CAG       double      1.390    0.020
 PFP      CAV    CAF       single      1.390    0.020
 PFP      CAG    CAK       single      1.390    0.020
 PFP      HAG    CAG       single      1.083    0.020
 PFP      CAK    CAX       double      1.390    0.020
 PFP      HAK    CAK       single      1.083    0.020
 PFP      CAF    CAJ       double      1.390    0.020
 PFP      HAF    CAF       single      1.083    0.020
 PFP      CAJ    CAX       single      1.390    0.020
 PFP      HAJ    CAJ       single      1.083    0.020
 PFP      CAX    CBA       single      1.490    0.020
 PFP      CBA    CBC       single      1.490    0.020
 PFP      CBA    CAZ       double      1.490    0.020
 PFP      CBC    CAY       double      1.490    0.020
 PFP      CBC    CBB       single      1.490    0.020
 PFP      CAY    NAQ       single      1.350    0.020
 PFP      NAO    CAY       single      1.350    0.020
 PFP      NAQ    CAN       single      1.450    0.020
 PFP      HAQ    NAQ       single      1.010    0.020
 PFP      CAN    CAM       single      1.524    0.020
 PFP      HAN1   CAN       single      1.092    0.020
 PFP      HAN2   CAN       single      1.092    0.020
 PFP      CAM    OAC       single      1.432    0.020
 PFP      HAM1   CAM       single      1.092    0.020
 PFP      HAM2   CAM       single      1.092    0.020
 PFP      HAC    OAC       single      0.967    0.020
 PFP      CAL    NAO       double      1.337    0.020
 PFP      NAP    CAL       single      1.337    0.020
 PFP      HAL    CAL       single      1.083    0.020
 PFP      CBB    NAP       double      1.355    0.020
 PFP      OAT    CBB       single      1.329    0.020
 PFP      CAZ    OAT       single      1.370    0.020
 PFP      CAW    CAZ       single      1.490    0.020
 PFP      CAW    CAH       double      1.390    0.020
 PFP      CAI    CAW       single      1.390    0.020
 PFP      CAH    CAD       single      1.390    0.020
 PFP      HAH    CAH       single      1.083    0.020
 PFP      CAD    CAU       double      1.390    0.020
 PFP      HAD    CAD       single      1.083    0.020
 PFP      OAR    CAU       single      1.370    0.020
 PFP      CAU    CAE       single      1.390    0.020
 PFP      CAA    OAR       single      1.426    0.020
 PFP      HAA1   CAA       single      1.059    0.020
 PFP      HAA2   CAA       single      1.059    0.020
 PFP      HAA3   CAA       single      1.059    0.020
 PFP      CAE    CAI       double      1.390    0.020
 PFP      HAE    CAE       single      1.083    0.020
 PFP      HAI    CAI       single      1.083    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
 PFP      HAC    OAC    CAM     109.470    3.000
 PFP      OAC    CAM    HAM1    109.470    3.000
 PFP      OAC    CAM    HAM2    109.470    3.000
 PFP      OAC    CAM    CAN     109.470    3.000
 PFP      HAM1   CAM    HAM2    107.900    3.000
 PFP      HAM1   CAM    CAN     109.470    3.000
 PFP      HAM2   CAM    CAN     109.470    3.000
 PFP      CAM    CAN    HAN1    109.470    3.000
 PFP      CAM    CAN    HAN2    109.470    3.000
 PFP      CAM    CAN    NAQ     112.000    3.000
 PFP      HAN1   CAN    HAN2    107.900    3.000
 PFP      HAN1   CAN    NAQ     109.470    3.000
 PFP      HAN2   CAN    NAQ     109.470    3.000
 PFP      CAN    NAQ    HAQ     118.500    3.000
 PFP      CAN    NAQ    CAY     120.000    3.000
 PFP      HAQ    NAQ    CAY     120.000    3.000
 PFP      NAQ    CAY    NAO     120.000    3.000
 PFP      NAQ    CAY    CBC     120.000    3.000
 PFP      NAO    CAY    CBC     120.000    3.000
 PFP      CAY    NAO    CAL     120.000    3.000
 PFP      NAO    CAL    HAL     120.000    3.000
 PFP      NAO    CAL    NAP     120.000    3.000
 PFP      HAL    CAL    NAP     120.000    3.000
 PFP      CAL    NAP    CBB     120.000    3.000
 PFP      NAP    CBB    CBC     120.000    3.000
 PFP      NAP    CBB    OAT     120.000    3.000
 PFP      CBC    CBB    OAT     120.000    3.000
 PFP      CBB    CBC    CBA     108.000    3.000
 PFP      CBB    CBC    CAY     120.000    3.000
 PFP      CBA    CBC    CAY     132.000    3.000
 PFP      CBB    OAT    CAZ     120.000    3.000
 PFP      OAT    CAZ    CAW     126.000    3.000
 PFP      OAT    CAZ    CBA     108.000    3.000
 PFP      CAW    CAZ    CBA     126.000    3.000
 PFP      CAZ    CAW    CAI     120.000    3.000
 PFP      CAZ    CAW    CAH     120.000    3.000
 PFP      CAI    CAW    CAH     120.000    3.000
 PFP      CAW    CAI    HAI     120.000    3.000
 PFP      CAW    CAI    CAE     120.000    3.000
 PFP      HAI    CAI    CAE     120.000    3.000
 PFP      CAI    CAE    HAE     120.000    3.000
 PFP      CAI    CAE    CAU     120.000    3.000
 PFP      HAE    CAE    CAU     120.000    3.000
 PFP      CAE    CAU    OAR     120.000    3.000
 PFP      CAE    CAU    CAD     120.000    3.000
 PFP      OAR    CAU    CAD     120.000    3.000
 PFP      CAU    OAR    CAA     120.000    3.000
 PFP      OAR    CAA    HAA3    109.470    3.000
 PFP      OAR    CAA    HAA2    109.470    3.000
 PFP      OAR    CAA    HAA1    109.470    3.000
 PFP      HAA3   CAA    HAA2    109.470    3.000
 PFP      HAA3   CAA    HAA1    109.470    3.000
 PFP      HAA2   CAA    HAA1    109.470    3.000
 PFP      CAU    CAD    HAD     120.000    3.000
 PFP      CAU    CAD    CAH     120.000    3.000
 PFP      HAD    CAD    CAH     120.000    3.000
 PFP      CAD    CAH    HAH     120.000    3.000
 PFP      CAD    CAH    CAW     120.000    3.000
 PFP      HAH    CAH    CAW     120.000    3.000
 PFP      CAZ    CBA    CAX     126.000    3.000
 PFP      CAZ    CBA    CBC     108.000    3.000
 PFP      CAX    CBA    CBC     126.000    3.000
 PFP      CBA    CAX    CAK     120.000    3.000
 PFP      CBA    CAX    CAJ     120.000    3.000
 PFP      CAK    CAX    CAJ     120.000    3.000
 PFP      CAX    CAK    HAK     120.000    3.000
 PFP      CAX    CAK    CAG     120.000    3.000
 PFP      HAK    CAK    CAG     120.000    3.000
 PFP      CAK    CAG    HAG     120.000    3.000
 PFP      CAK    CAG    CAV     120.000    3.000
 PFP      HAG    CAG    CAV     120.000    3.000
 PFP      CAX    CAJ    HAJ     120.000    3.000
 PFP      CAX    CAJ    CAF     120.000    3.000
 PFP      HAJ    CAJ    CAF     120.000    3.000
 PFP      CAJ    CAF    HAF     120.000    3.000
 PFP      CAJ    CAF    CAV     120.000    3.000
 PFP      HAF    CAF    CAV     120.000    3.000
 PFP      CAF    CAV    OAS     120.000    3.000
 PFP      CAF    CAV    CAG     120.000    3.000
 PFP      OAS    CAV    CAG     120.000    3.000
 PFP      CAV    OAS    CAB     120.000    3.000
 PFP      OAS    CAB    HAB3    109.470    3.000
 PFP      OAS    CAB    HAB2    109.470    3.000
 PFP      OAS    CAB    HAB1    109.470    3.000
 PFP      HAB3   CAB    HAB2    109.470    3.000
 PFP      HAB3   CAB    HAB1    109.470    3.000
 PFP      HAB2   CAB    HAB1    109.470    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
 PFP      var_1    HAC    OAC    CAM    CAN      179.979   20.000   1
 PFP      var_2    OAC    CAM    CAN    NAQ       59.944   20.000   3
 PFP      var_3    CAM    CAN    NAQ    CAY     -179.984   20.000   3
 PFP      var_4    CAN    NAQ    CAY    NAO       -0.036   20.000   1
 PFP      CONST_1  NAQ    CAY    NAO    CAL      180.000    0.000   0
 PFP      CONST_2  CAY    NAO    CAL    NAP        0.000    0.000   0
 PFP      CONST_3  NAO    CAL    NAP    CBB        0.000    0.000   0
 PFP      CONST_4  CAL    NAP    CBB    OAT      180.000    0.000   0
 PFP      CONST_5  NAP    CBB    CBC    CBA      180.000    0.000   0
 PFP      CONST_6  CBB    CBC    CAY    NAQ      180.000    0.000   0
 PFP      CONST_7  NAP    CBB    OAT    CAZ      180.000    0.000   0
 PFP      CONST_8  CBB    OAT    CAZ    CBA        0.000    0.000   0
 PFP      var_5    OAT    CAZ    CAW    CAI      133.075   20.000   1
 PFP      CONST_9  CAZ    CAW    CAH    CAD      180.000    0.000   0
 PFP      CONST_10 CAZ    CAW    CAI    CAE      180.000    0.000   0
 PFP      CONST_11 CAW    CAI    CAE    CAU        0.000    0.000   0
 PFP      CONST_12 CAI    CAE    CAU    CAD        0.000    0.000   0
 PFP      var_6    CAE    CAU    OAR    CAA       -0.229   20.000   1
 PFP      var_7    CAU    OAR    CAA    HAA1     179.981   20.000   1
 PFP      CONST_13 CAE    CAU    CAD    CAH        0.000    0.000   0
 PFP      CONST_14 CAU    CAD    CAH    CAW        0.000    0.000   0
 PFP      CONST_15 OAT    CAZ    CBA    CAX      180.000    0.000   0
 PFP      CONST_16 CAZ    CBA    CBC    CBB        0.000    0.000   0
 PFP      var_8    CAZ    CBA    CAX    CAJ      112.359   20.000   1
 PFP      CONST_17 CBA    CAX    CAK    CAG      180.000    0.000   0
 PFP      CONST_18 CAX    CAK    CAG    CAV        0.000    0.000   0
 PFP      CONST_19 CBA    CAX    CAJ    CAF      180.000    0.000   0
 PFP      CONST_20 CAX    CAJ    CAF    CAV        0.000    0.000   0
 PFP      CONST_21 CAJ    CAF    CAV    OAS      180.000    0.000   0
 PFP      CONST_22 CAF    CAV    CAG    CAK        0.000    0.000   0
 PFP      var_9    CAF    CAV    OAS    CAB        0.013   20.000   1
 PFP      var_10   CAV    OAS    CAB    HAB1     179.973   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
 PFP      plan-1    CAV       0.020
 PFP      plan-1    OAS       0.020
 PFP      plan-1    CAG       0.020
 PFP      plan-1    CAF       0.020
 PFP      plan-1    CAK       0.020
 PFP      plan-1    CAJ       0.020
 PFP      plan-1    CAX       0.020
 PFP      plan-1    HAG       0.020
 PFP      plan-1    HAK       0.020
 PFP      plan-1    HAF       0.020
 PFP      plan-1    HAJ       0.020
 PFP      plan-1    CBA       0.020
 PFP      plan-2    CBA       0.020
 PFP      plan-2    CAX       0.020
 PFP      plan-2    CBC       0.020
 PFP      plan-2    CAZ       0.020
 PFP      plan-2    OAT       0.020
 PFP      plan-2    CAY       0.020
 PFP      plan-2    CBB       0.020
 PFP      plan-2    NAO       0.020
 PFP      plan-2    CAL       0.020
 PFP      plan-2    NAP       0.020
 PFP      plan-2    NAQ       0.020
 PFP      plan-2    HAL       0.020
 PFP      plan-2    CAW       0.020
 PFP      plan-2    HAQ       0.020
 PFP      plan-3    NAQ       0.020
 PFP      plan-3    CAY       0.020
 PFP      plan-3    CAN       0.020
 PFP      plan-3    HAQ       0.020
 PFP      plan-4    CAW       0.020
 PFP      plan-4    CAZ       0.020
 PFP      plan-4    CAH       0.020
 PFP      plan-4    CAI       0.020
 PFP      plan-4    CAD       0.020
 PFP      plan-4    CAU       0.020
 PFP      plan-4    CAE       0.020
 PFP      plan-4    HAH       0.020
 PFP      plan-4    HAD       0.020
 PFP      plan-4    OAR       0.020
 PFP      plan-4    HAE       0.020
 PFP      plan-4    HAI       0.020
# ------------------------------------------------------
