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
F3F      F3F '"S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRI' non-polymer        33  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_F3F
#
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
 F3F           FAV    F    F         0.000      0.000    0.000    0.000
 F3F           CAU    C    CT        0.000     -0.958   -0.977   -0.293
 F3F           FAW    F    F         0.000     -0.737   -1.477   -1.580
 F3F           FAX    F    F         0.000     -0.860   -2.019    0.635
 F3F           CAS    C    CR5       0.000     -2.335   -0.368   -0.221
 F3F           NAT    N    NR15      0.000     -3.519   -1.047   -0.159
 F3F           HAT    H    H         0.000     -3.651   -2.079   -0.152
 F3F           NAR    N    NRD5      0.000     -2.616    0.905   -0.199
 F3F           NAQ    N    NRD5      0.000     -3.889    1.074   -0.139
 F3F           CAP    C    CR5       0.000     -4.492   -0.092   -0.108
 F3F           SAO    S    S2        0.000     -6.229   -0.370   -0.017
 F3F           CAN    C    C         0.000     -6.804    1.296    0.014
 F3F           OAY    O    O         0.000     -6.008    2.216   -0.028
 F3F           CAL    C    CR5       0.000     -8.240    1.573    0.089
 F3F           OAM    O    O2        0.000     -9.221    0.648    0.141
 F3F           CAK    C    CR15      0.000     -8.819    2.824    0.126
 F3F           HAK    H    H         0.000     -8.301    3.775    0.106
 F3F           CAJ    C    CR15      0.000    -10.200    2.631    0.192
 F3F           HAJ    H    H         0.000    -10.959    3.403    0.228
 F3F           CAI    C    CR5       0.000    -10.414    1.265    0.203
 F3F           CAH    C    CSP       0.000    -11.691    0.619    0.270
 F3F           CAG    C    CSP       0.000    -12.737    0.088    0.325
 F3F           CAF    C    CR6       0.000    -14.013   -0.557    0.391
 F3F           CAA    C    CR16      0.000    -15.084   -0.075   -0.368
 F3F           HAA    H    H         0.000    -14.952    0.790   -1.006
 F3F           CAE    C    CR16      0.000    -14.192   -1.677    1.210
 F3F           HAE    H    H         0.000    -13.365   -2.061    1.794
 F3F           CAD    C    CR16      0.000    -15.426   -2.291    1.271
 F3F           HAD    H    H         0.000    -15.569   -3.153    1.911
 F3F           CAC    C    CR16      0.000    -16.481   -1.808    0.516
 F3F           HAC    H    H         0.000    -17.447   -2.297    0.565
 F3F           CAB    C    CR16      0.000    -16.309   -0.704   -0.301
 F3F           HAB    H    H         0.000    -17.140   -0.333   -0.889
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
 F3F      FAV    n/a    CAU    START
 F3F      CAU    FAV    CAS    .
 F3F      FAW    CAU    .      .
 F3F      FAX    CAU    .      .
 F3F      CAS    CAU    NAR    .
 F3F      NAT    CAS    HAT    .
 F3F      HAT    NAT    .      .
 F3F      NAR    CAS    NAQ    .
 F3F      NAQ    NAR    CAP    .
 F3F      CAP    NAQ    SAO    .
 F3F      SAO    CAP    CAN    .
 F3F      CAN    SAO    CAL    .
 F3F      OAY    CAN    .      .
 F3F      CAL    CAN    CAK    .
 F3F      OAM    CAL    .      .
 F3F      CAK    CAL    CAJ    .
 F3F      HAK    CAK    .      .
 F3F      CAJ    CAK    CAI    .
 F3F      HAJ    CAJ    .      .
 F3F      CAI    CAJ    CAH    .
 F3F      CAH    CAI    CAG    .
 F3F      CAG    CAH    CAF    .
 F3F      CAF    CAG    CAE    .
 F3F      CAA    CAF    HAA    .
 F3F      HAA    CAA    .      .
 F3F      CAE    CAF    CAD    .
 F3F      HAE    CAE    .      .
 F3F      CAD    CAE    CAC    .
 F3F      HAD    CAD    .      .
 F3F      CAC    CAD    CAB    .
 F3F      HAC    CAC    .      .
 F3F      CAB    CAC    HAB    .
 F3F      HAB    CAB    .      END
 F3F      CAA    CAB    .    ADD
 F3F      CAI    OAM    .    ADD
 F3F      CAP    NAT    .    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
 F3F      CAA    CAB       single      1.390    0.020
 F3F      CAA    CAF       double      1.390    0.020
 F3F      HAA    CAA       single      1.083    0.020
 F3F      CAB    CAC       double      1.390    0.020
 F3F      HAB    CAB       single      1.083    0.020
 F3F      CAC    CAD       single      1.390    0.020
 F3F      HAC    CAC       single      1.083    0.020
 F3F      CAD    CAE       double      1.390    0.020
 F3F      HAD    CAD       single      1.083    0.020
 F3F      CAE    CAF       single      1.390    0.020
 F3F      HAE    CAE       single      1.083    0.020
 F3F      CAF    CAG       single      1.285    0.020
 F3F      CAG    CAH       triple      1.180    0.020
 F3F      CAH    CAI       single      1.335    0.020
 F3F      CAI    OAM       single      1.370    0.020
 F3F      CAI    CAJ       double      1.387    0.020
 F3F      OAM    CAL       single      1.370    0.020
 F3F      CAJ    CAK       single      1.380    0.020
 F3F      HAJ    CAJ       single      1.083    0.020
 F3F      CAK    CAL       double      1.387    0.020
 F3F      HAK    CAK       single      1.083    0.020
 F3F      CAL    CAN       single      1.490    0.020
 F3F      OAY    CAN       double      1.220    0.020
 F3F      CAN    SAO       single      1.665    0.020
 F3F      SAO    CAP       single      1.745    0.020
 F3F      CAP    NAT       single      1.340    0.020
 F3F      CAP    NAQ       double      1.350    0.020
 F3F      NAT    CAS       single      1.340    0.020
 F3F      HAT    NAT       single      1.040    0.020
 F3F      CAS    CAU       single      1.500    0.020
 F3F      NAR    CAS       double      1.350    0.020
 F3F      FAW    CAU       single      1.320    0.020
 F3F      FAX    CAU       single      1.320    0.020
 F3F      CAU    FAV       single      1.320    0.020
 F3F      NAQ    NAR       single      1.404    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
 F3F      FAV    CAU    FAW     109.470    3.000
 F3F      FAV    CAU    FAX     109.470    3.000
 F3F      FAV    CAU    CAS     109.500    3.000
 F3F      FAW    CAU    FAX     109.470    3.000
 F3F      FAW    CAU    CAS     109.500    3.000
 F3F      FAX    CAU    CAS     109.500    3.000
 F3F      CAU    CAS    NAT     108.000    3.000
 F3F      CAU    CAS    NAR     108.000    3.000
 F3F      NAT    CAS    NAR     108.000    3.000
 F3F      CAS    NAT    HAT     126.000    3.000
 F3F      CAS    NAT    CAP     108.000    3.000
 F3F      HAT    NAT    CAP     126.000    3.000
 F3F      CAS    NAR    NAQ     108.000    3.000
 F3F      NAR    NAQ    CAP     108.000    3.000
 F3F      NAQ    CAP    SAO     108.000    3.000
 F3F      NAQ    CAP    NAT     108.000    3.000
 F3F      SAO    CAP    NAT     108.000    3.000
 F3F      CAP    SAO    CAN      99.998    3.000
 F3F      SAO    CAN    OAY     120.000    3.000
 F3F      SAO    CAN    CAL     120.000    3.000
 F3F      OAY    CAN    CAL     120.500    3.000
 F3F      CAN    CAL    OAM     108.000    3.000
 F3F      CAN    CAL    CAK     126.000    3.000
 F3F      OAM    CAL    CAK     108.000    3.000
 F3F      CAL    OAM    CAI     108.000    3.000
 F3F      CAL    CAK    HAK     126.000    3.000
 F3F      CAL    CAK    CAJ     108.000    3.000
 F3F      HAK    CAK    CAJ     126.000    3.000
 F3F      CAK    CAJ    HAJ     126.000    3.000
 F3F      CAK    CAJ    CAI     108.000    3.000
 F3F      HAJ    CAJ    CAI     126.000    3.000
 F3F      CAJ    CAI    CAH     108.000    3.000
 F3F      CAJ    CAI    OAM     108.000    3.000
 F3F      CAH    CAI    OAM     108.000    3.000
 F3F      CAI    CAH    CAG     180.000    3.000
 F3F      CAH    CAG    CAF     180.000    3.000
 F3F      CAG    CAF    CAA     120.000    3.000
 F3F      CAG    CAF    CAE     120.000    3.000
 F3F      CAA    CAF    CAE     120.000    3.000
 F3F      CAF    CAA    HAA     120.000    3.000
 F3F      CAF    CAA    CAB     120.000    3.000
 F3F      HAA    CAA    CAB     120.000    3.000
 F3F      CAF    CAE    HAE     120.000    3.000
 F3F      CAF    CAE    CAD     120.000    3.000
 F3F      HAE    CAE    CAD     120.000    3.000
 F3F      CAE    CAD    HAD     120.000    3.000
 F3F      CAE    CAD    CAC     120.000    3.000
 F3F      HAD    CAD    CAC     120.000    3.000
 F3F      CAD    CAC    HAC     120.000    3.000
 F3F      CAD    CAC    CAB     120.000    3.000
 F3F      HAC    CAC    CAB     120.000    3.000
 F3F      CAC    CAB    HAB     120.000    3.000
 F3F      CAC    CAB    CAA     120.000    3.000
 F3F      HAB    CAB    CAA     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
 F3F      var_1    FAV    CAU    CAS    NAR       14.681   20.000   1
 F3F      CONST_1  CAU    CAS    NAT    CAP      180.000    0.000   0
 F3F      CONST_2  CAU    CAS    NAR    NAQ      180.000    0.000   0
 F3F      CONST_3  CAS    NAR    NAQ    CAP        0.000    0.000   0
 F3F      CONST_4  NAR    NAQ    CAP    SAO      180.000    0.000   0
 F3F      CONST_5  NAQ    CAP    NAT    CAS        0.000    0.000   0
 F3F      var_2    NAQ    CAP    SAO    CAN        0.021   20.000   1
 F3F      var_3    CAP    SAO    CAN    CAL      179.987   20.000   1
 F3F      var_4    SAO    CAN    CAL    CAK      179.730   20.000   1
 F3F      CONST_6  CAN    CAL    OAM    CAI      180.000    0.000   0
 F3F      CONST_7  CAN    CAL    CAK    CAJ      180.000    0.000   0
 F3F      CONST_8  CAL    CAK    CAJ    CAI        0.000    0.000   0
 F3F      CONST_9  CAK    CAJ    CAI    CAH      180.000    0.000   0
 F3F      CONST_10 CAJ    CAI    OAM    CAL        0.000    0.000   0
 F3F      var_5    CAJ    CAI    CAH    CAG      180.000   20.000   1
 F3F      var_6    CAI    CAH    CAG    CAF     -137.757   20.000   1
 F3F      var_7    CAH    CAG    CAF    CAE      179.718   20.000   1
 F3F      CONST_11 CAG    CAF    CAA    CAB      180.000    0.000   0
 F3F      CONST_12 CAF    CAA    CAB    CAC        0.000    0.000   0
 F3F      CONST_13 CAG    CAF    CAE    CAD      180.000    0.000   0
 F3F      CONST_14 CAF    CAE    CAD    CAC        0.000    0.000   0
 F3F      CONST_15 CAE    CAD    CAC    CAB        0.000    0.000   0
 F3F      CONST_16 CAD    CAC    CAB    CAA        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
 F3F      chir_01  CAU    CAS    FAW    FAX       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
 F3F      plan-1    CAA       0.020
 F3F      plan-1    CAB       0.020
 F3F      plan-1    CAF       0.020
 F3F      plan-1    HAA       0.020
 F3F      plan-1    CAC       0.020
 F3F      plan-1    CAD       0.020
 F3F      plan-1    CAE       0.020
 F3F      plan-1    HAB       0.020
 F3F      plan-1    HAC       0.020
 F3F      plan-1    HAD       0.020
 F3F      plan-1    HAE       0.020
 F3F      plan-1    CAG       0.020
 F3F      plan-2    CAI       0.020
 F3F      plan-2    CAH       0.020
 F3F      plan-2    OAM       0.020
 F3F      plan-2    CAJ       0.020
 F3F      plan-2    CAK       0.020
 F3F      plan-2    CAL       0.020
 F3F      plan-2    HAJ       0.020
 F3F      plan-2    HAK       0.020
 F3F      plan-2    CAN       0.020
 F3F      plan-3    CAN       0.020
 F3F      plan-3    CAL       0.020
 F3F      plan-3    OAY       0.020
 F3F      plan-3    SAO       0.020
 F3F      plan-4    CAP       0.020
 F3F      plan-4    SAO       0.020
 F3F      plan-4    NAT       0.020
 F3F      plan-4    NAQ       0.020
 F3F      plan-4    CAS       0.020
 F3F      plan-4    NAR       0.020
 F3F      plan-4    HAT       0.020
 F3F      plan-4    CAU       0.020
# ------------------------------------------------------
