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
PFN      PFN 'FENOPROFEN                          ' non-polymer        31  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFN
#
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
 PFN           OAA    O    OC       -0.500      0.000    0.000    0.000
 PFN           CAO    C    C         0.000     -1.225   -0.023    0.251
 PFN           OAB    O    OC       -0.500     -1.639   -0.579    1.293
 PFN           C13    C    CH1       0.000     -2.202    0.619   -0.699
 PFN           H13    H    H         0.000     -2.125    0.137   -1.684
 PFN           CAM    C    CH3       0.000     -1.881    2.108   -0.834
 PFN           HAM3   H    H         0.000     -2.567    2.559   -1.503
 PFN           HAM2   H    H         0.000     -1.956    2.573    0.115
 PFN           HAM1   H    H         0.000     -0.896    2.225   -1.207
 PFN           CAE    C    CR6       0.000     -3.603    0.453   -0.168
 PFN           CAD    C    CR16      0.000     -3.941    0.980    1.064
 PFN           HAD    H    H         0.000     -3.199    1.511    1.647
 PFN           CAF    C    CR16      0.000     -5.226    0.829    1.554
 PFN           HAF    H    H         0.000     -5.488    1.242    2.520
 PFN           CAG    C    CR16      0.000     -4.549   -0.221   -0.916
 PFN           HAG    H    H         0.000     -4.286   -0.626   -1.885
 PFN           C2     C    CR6       0.000     -5.837   -0.377   -0.424
 PFN           CAH    C    CR16      0.000     -6.174    0.152    0.813
 PFN           HAH    H    H         0.000     -7.180    0.034    1.197
 PFN           OAN    O    O2        0.000     -6.767   -1.049   -1.154
 PFN           CAR    C    CR6       0.000     -8.046   -1.070   -0.693
 PFN           CAL    C    CR16      0.000     -8.793    0.099   -0.665
 PFN           HAL    H    H         0.000     -8.357    1.030   -1.005
 PFN           CAK    C    CR16      0.000     -8.607   -2.260   -0.256
 PFN           HAK    H    H         0.000     -8.026   -3.174   -0.277
 PFN           CAI    C    CR16      0.000     -9.909   -2.280    0.206
 PFN           HAI    H    H         0.000    -10.348   -3.209    0.547
 PFN           CAP    C    CR16      0.000    -10.652   -1.114    0.234
 PFN           HAP    H    H         0.000    -11.672   -1.132    0.597
 PFN           CAJ    C    CR16      0.000    -10.095    0.074   -0.202
 PFN           HAJ    H    H         0.000    -10.679    0.986   -0.181
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
 PFN      OAA    n/a    CAO    START
 PFN      CAO    OAA    C13    .
 PFN      OAB    CAO    .      .
 PFN      C13    CAO    CAE    .
 PFN      H13    C13    .      .
 PFN      CAM    C13    HAM1   .
 PFN      HAM3   CAM    .      .
 PFN      HAM2   CAM    .      .
 PFN      HAM1   CAM    .      .
 PFN      CAE    C13    CAG    .
 PFN      CAD    CAE    CAF    .
 PFN      HAD    CAD    .      .
 PFN      CAF    CAD    HAF    .
 PFN      HAF    CAF    .      .
 PFN      CAG    CAE    C2     .
 PFN      HAG    CAG    .      .
 PFN      C2     CAG    OAN    .
 PFN      CAH    C2     HAH    .
 PFN      HAH    CAH    .      .
 PFN      OAN    C2     CAR    .
 PFN      CAR    OAN    CAK    .
 PFN      CAL    CAR    HAL    .
 PFN      HAL    CAL    .      .
 PFN      CAK    CAR    CAI    .
 PFN      HAK    CAK    .      .
 PFN      CAI    CAK    CAP    .
 PFN      HAI    CAI    .      .
 PFN      CAP    CAI    CAJ    .
 PFN      HAP    CAP    .      .
 PFN      CAJ    CAP    HAJ    .
 PFN      HAJ    CAJ    .      END
 PFN      CAL    CAJ    .    ADD
 PFN      CAH    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
 PFN      CAI    CAK       double      1.390    0.020
 PFN      CAK    CAR       single      1.390    0.020
 PFN      CAP    CAI       single      1.390    0.020
 PFN      CAJ    CAP       double      1.390    0.020
 PFN      CAL    CAJ       single      1.390    0.020
 PFN      CAL    CAR       double      1.390    0.020
 PFN      CAR    OAN       single      1.370    0.020
 PFN      OAN    C2        single      1.370    0.020
 PFN      OAB    CAO       deloc       1.250    0.020
 PFN      CAO    OAA       deloc       1.250    0.020
 PFN      C13    CAO       single      1.500    0.020
 PFN      CAM    C13       single      1.524    0.020
 PFN      CAG    CAE       single      1.390    0.020
 PFN      C2     CAG       double      1.390    0.020
 PFN      CAD    CAE       double      1.390    0.020
 PFN      CAE    C13       single      1.480    0.020
 PFN      CAF    CAD       single      1.390    0.020
 PFN      CAH    CAF       double      1.390    0.020
 PFN      CAH    C2        single      1.390    0.020
 PFN      HAK    CAK       single      1.083    0.020
 PFN      HAI    CAI       single      1.083    0.020
 PFN      HAP    CAP       single      1.083    0.020
 PFN      HAJ    CAJ       single      1.083    0.020
 PFN      HAL    CAL       single      1.083    0.020
 PFN      H13    C13       single      1.099    0.020
 PFN      HAM1   CAM       single      1.059    0.020
 PFN      HAM2   CAM       single      1.059    0.020
 PFN      HAM3   CAM       single      1.059    0.020
 PFN      HAG    CAG       single      1.083    0.020
 PFN      HAD    CAD       single      1.083    0.020
 PFN      HAF    CAF       single      1.083    0.020
 PFN      HAH    CAH       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
 PFN      OAA    CAO    OAB     123.000    3.000
 PFN      OAA    CAO    C13     118.500    3.000
 PFN      OAB    CAO    C13     118.500    3.000
 PFN      CAO    C13    H13     108.810    3.000
 PFN      CAO    C13    CAM     109.470    3.000
 PFN      CAO    C13    CAE     109.500    3.000
 PFN      H13    C13    CAM     108.340    3.000
 PFN      H13    C13    CAE     109.470    3.000
 PFN      CAM    C13    CAE     109.470    3.000
 PFN      C13    CAM    HAM3    109.470    3.000
 PFN      C13    CAM    HAM2    109.470    3.000
 PFN      C13    CAM    HAM1    109.470    3.000
 PFN      HAM3   CAM    HAM2    109.470    3.000
 PFN      HAM3   CAM    HAM1    109.470    3.000
 PFN      HAM2   CAM    HAM1    109.470    3.000
 PFN      C13    CAE    CAD     120.000    3.000
 PFN      C13    CAE    CAG     120.000    3.000
 PFN      CAD    CAE    CAG     120.000    3.000
 PFN      CAE    CAD    HAD     120.000    3.000
 PFN      CAE    CAD    CAF     120.000    3.000
 PFN      HAD    CAD    CAF     120.000    3.000
 PFN      CAD    CAF    HAF     120.000    3.000
 PFN      CAD    CAF    CAH     120.000    3.000
 PFN      HAF    CAF    CAH     120.000    3.000
 PFN      CAE    CAG    HAG     120.000    3.000
 PFN      CAE    CAG    C2      120.000    3.000
 PFN      HAG    CAG    C2      120.000    3.000
 PFN      CAG    C2     CAH     120.000    3.000
 PFN      CAG    C2     OAN     120.000    3.000
 PFN      CAH    C2     OAN     120.000    3.000
 PFN      C2     CAH    HAH     120.000    3.000
 PFN      C2     CAH    CAF     120.000    3.000
 PFN      HAH    CAH    CAF     120.000    3.000
 PFN      C2     OAN    CAR     120.000    3.000
 PFN      OAN    CAR    CAL     120.000    3.000
 PFN      OAN    CAR    CAK     120.000    3.000
 PFN      CAL    CAR    CAK     120.000    3.000
 PFN      CAR    CAL    HAL     120.000    3.000
 PFN      CAR    CAL    CAJ     120.000    3.000
 PFN      HAL    CAL    CAJ     120.000    3.000
 PFN      CAR    CAK    HAK     120.000    3.000
 PFN      CAR    CAK    CAI     120.000    3.000
 PFN      HAK    CAK    CAI     120.000    3.000
 PFN      CAK    CAI    HAI     120.000    3.000
 PFN      CAK    CAI    CAP     120.000    3.000
 PFN      HAI    CAI    CAP     120.000    3.000
 PFN      CAI    CAP    HAP     120.000    3.000
 PFN      CAI    CAP    CAJ     120.000    3.000
 PFN      HAP    CAP    CAJ     120.000    3.000
 PFN      CAP    CAJ    HAJ     120.000    3.000
 PFN      CAP    CAJ    CAL     120.000    3.000
 PFN      HAJ    CAJ    CAL     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
 PFN      var_1    OAA    CAO    C13    CAE     -179.989   20.000   3
 PFN      var_2    CAO    C13    CAM    HAM1      59.961   20.000   3
 PFN      var_3    CAO    C13    CAE    CAG     -120.271   20.000   1
 PFN      CONST_1  C13    CAE    CAD    CAF      180.000    0.000   0
 PFN      CONST_2  CAE    CAD    CAF    CAH        0.000    0.000   0
 PFN      CONST_3  C13    CAE    CAG    C2       180.000    0.000   0
 PFN      CONST_4  CAE    CAG    C2     OAN      180.000    0.000   0
 PFN      CONST_5  CAG    C2     CAH    CAF        0.000    0.000   0
 PFN      CONST_6  C2     CAH    CAF    CAD        0.000    0.000   0
 PFN      var_4    CAG    C2     OAN    CAR     -173.935   20.000   1
 PFN      var_5    C2     OAN    CAR    CAK     -112.860   20.000   1
 PFN      CONST_7  OAN    CAR    CAL    CAJ      180.000    0.000   0
 PFN      CONST_8  CAR    CAL    CAJ    CAP        0.000    0.000   0
 PFN      CONST_9  OAN    CAR    CAK    CAI      180.000    0.000   0
 PFN      CONST_10 CAR    CAK    CAI    CAP        0.000    0.000   0
 PFN      CONST_11 CAK    CAI    CAP    CAJ        0.000    0.000   0
 PFN      CONST_12 CAI    CAP    CAJ    CAL        0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PFN      chir_01  C13    CAO    CAM    CAE       positiv
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
 PFN      plan-1    CAL       0.020
 PFN      plan-1    CAJ       0.020
 PFN      plan-1    CAR       0.020
 PFN      plan-1    HAL       0.020
 PFN      plan-1    CAP       0.020
 PFN      plan-1    CAI       0.020
 PFN      plan-1    CAK       0.020
 PFN      plan-1    HAJ       0.020
 PFN      plan-1    HAP       0.020
 PFN      plan-1    HAI       0.020
 PFN      plan-1    HAK       0.020
 PFN      plan-1    OAN       0.020
 PFN      plan-2    CAO       0.020
 PFN      plan-2    OAB       0.020
 PFN      plan-2    OAA       0.020
 PFN      plan-2    C13       0.020
 PFN      plan-3    CAH       0.020
 PFN      plan-3    CAF       0.020
 PFN      plan-3    C2        0.020
 PFN      plan-3    HAH       0.020
 PFN      plan-3    CAD       0.020
 PFN      plan-3    CAE       0.020
 PFN      plan-3    CAG       0.020
 PFN      plan-3    HAF       0.020
 PFN      plan-3    OAN       0.020
 PFN      plan-3    HAD       0.020
 PFN      plan-3    C13       0.020
 PFN      plan-3    HAG       0.020
# ------------------------------------------------------
