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
FEF      FEF '.                                   ' non-polymer        46  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FEF
#
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
 FEF           OAV    O    O         0.000      0.000    0.000    0.000
 FEF           CAT    C    CR5       0.000      0.547    1.166    0.090
 FEF           NAU    N    NR15      0.000      1.337    1.466    1.118
 FEF           HAU    H    H         0.000      1.568    0.852    1.925
 FEF           CAW    C    CR56      0.000      1.781    2.724    0.909
 FEF           CBA    C    CR16      0.000      2.653    3.486    1.681
 FEF           HBA    H    H         0.000      3.048    3.076    2.602
 FEF           CAZ    C    CR16      0.000      3.024    4.760    1.288
 FEF           HAZ    H    H         0.000      3.688    5.352    1.906
 FEF           CAY    C    CR16      0.000      2.538    5.271    0.096
 FEF           HAY    H    H         0.000      2.827    6.265   -0.221
 FEF           CAX    C    CR16      0.000      1.687    4.522   -0.690
 FEF           HAX    H    H         0.000      1.325    4.937   -1.622
 FEF           CAS    C    CR56      0.000      1.279    3.227   -0.304
 FEF           CAR    C    CR5       0.000      0.469    2.197   -0.856
 FEF           CAI    C    CR5       0.000     -0.320    2.076   -1.993
 FEF           NAH    N    NR15      0.000     -0.991    0.929   -2.201
 FEF           HN1    H    H         0.000     -0.956    0.097   -1.578
 FEF           CAE    C    CR56      0.000     -1.717    1.013   -3.339
 FEF           CAF    C    CR16      0.000     -2.575    0.092   -3.945
 FEF           HAF    H    H         0.000     -2.760   -0.870   -3.481
 FEF           CAB    C    CR16      0.000     -3.190    0.421   -5.150
 FEF           HAB    H    H         0.000     -3.840   -0.296   -5.636
 FEF           CAA    C    CR16      0.000     -2.971    1.670   -5.736
 FEF           HAA    H    H         0.000     -3.456    1.920   -6.672
 FEF           CAC    C    CR16      0.000     -2.131    2.598   -5.120
 FEF           HAC    H    H         0.000     -1.968    3.570   -5.569
 FEF           CAD    C    CR56      0.000     -1.501    2.264   -3.919
 FEF           CAG    C    CR5       0.000     -0.622    2.927   -3.062
 FEF           NAJ    N    N         0.000     -0.126    4.172   -3.239
 FEF           OAK    O    O2        0.000     -0.332    5.039   -4.368
 FEF           CAL    C    CH2       0.000      0.495    6.207   -4.491
 FEF           HAL1   H    H         0.000      0.529    6.506   -5.541
 FEF           HAL2   H    H         0.000      1.504    5.963   -4.151
 FEF           CAM    C    CH2       0.000     -0.064    7.356   -3.650
 FEF           HAM1   H    H         0.000     -0.808    6.920   -2.980
 FEF           HAM2   H    H         0.000     -0.557    8.041   -4.343
 FEF           CAN    C    CH1       0.000      0.983    8.123   -2.826
 FEF           HAN    H    H         0.000      0.909    7.807   -1.776
 FEF           OAQ    O    OH1       0.000      2.314    7.863   -3.296
 FEF           HAQ    H    H         0.000      2.365    8.054   -4.243
 FEF           CAO    C    CH2       0.000      0.680    9.625   -2.913
 FEF           HAO1   H    H         0.000     -0.393    9.750   -2.749
 FEF           HAO2   H    H         0.000      0.932    9.949   -3.925
 FEF           OAP    O    OH1       0.000      1.409   10.418   -1.957
 FEF           HAP    H    H         0.000      1.340   10.014   -1.081
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
 FEF      OAV    n/a    CAT    START
 FEF      CAT    OAV    NAU    .
 FEF      NAU    CAT    CAW    .
 FEF      HAU    NAU    .      .
 FEF      CAW    NAU    CAS    .
 FEF      CBA    CAW    CAZ    .
 FEF      HBA    CBA    .      .
 FEF      CAZ    CBA    CAY    .
 FEF      HAZ    CAZ    .      .
 FEF      CAY    CAZ    CAX    .
 FEF      HAY    CAY    .      .
 FEF      CAX    CAY    HAX    .
 FEF      HAX    CAX    .      .
 FEF      CAS    CAW    CAR    .
 FEF      CAR    CAS    CAI    .
 FEF      CAI    CAR    NAH    .
 FEF      NAH    CAI    CAE    .
 FEF      HN1    NAH    .      .
 FEF      CAE    NAH    CAD    .
 FEF      CAF    CAE    CAB    .
 FEF      HAF    CAF    .      .
 FEF      CAB    CAF    CAA    .
 FEF      HAB    CAB    .      .
 FEF      CAA    CAB    CAC    .
 FEF      HAA    CAA    .      .
 FEF      CAC    CAA    HAC    .
 FEF      HAC    CAC    .      .
 FEF      CAD    CAE    CAG    .
 FEF      CAG    CAD    NAJ    .
 FEF      NAJ    CAG    OAK    .
 FEF      OAK    NAJ    CAL    .
 FEF      CAL    OAK    CAM    .
 FEF      HAL1   CAL    .      .
 FEF      HAL2   CAL    .      .
 FEF      CAM    CAL    CAN    .
 FEF      HAM1   CAM    .      .
 FEF      HAM2   CAM    .      .
 FEF      CAN    CAM    CAO    .
 FEF      HAN    CAN    .      .
 FEF      OAQ    CAN    HAQ    .
 FEF      HAQ    OAQ    .      .
 FEF      CAO    CAN    OAP    .
 FEF      HAO1   CAO    .      .
 FEF      HAO2   CAO    .      .
 FEF      OAP    CAO    HAP    .
 FEF      HAP    OAP    .      END
 FEF      CAT    CAR    .    ADD
 FEF      CAS    CAX    .    ADD
 FEF      CAI    CAG    .    ADD
 FEF      CAD    CAC    .    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
 FEF      CAT    OAV       double      1.285    0.020
 FEF      CAT    CAR       single      1.490    0.020
 FEF      NAU    CAT       single      1.340    0.020
 FEF      CAR    CAS       single      1.490    0.020
 FEF      CAI    CAR       double      1.490    0.020
 FEF      CAS    CAX       single      1.390    0.020
 FEF      CAS    CAW       double      1.490    0.020
 FEF      CAX    CAY       double      1.390    0.020
 FEF      CAY    CAZ       single      1.390    0.020
 FEF      CAZ    CBA       double      1.390    0.020
 FEF      CBA    CAW       single      1.390    0.020
 FEF      CAW    NAU       single      1.340    0.020
 FEF      CAI    CAG       single      1.490    0.020
 FEF      NAH    CAI       single      1.340    0.020
 FEF      CAG    CAD       single      1.490    0.020
 FEF      NAJ    CAG       double      1.365    0.020
 FEF      CAD    CAC       double      1.390    0.020
 FEF      CAD    CAE       single      1.490    0.020
 FEF      CAC    CAA       single      1.390    0.020
 FEF      CAA    CAB       double      1.390    0.020
 FEF      CAB    CAF       single      1.390    0.020
 FEF      CAF    CAE       double      1.390    0.020
 FEF      CAE    NAH       single      1.340    0.020
 FEF      OAK    NAJ       single      1.255    0.020
 FEF      CAL    OAK       single      1.426    0.020
 FEF      CAM    CAL       single      1.524    0.020
 FEF      CAN    CAM       single      1.524    0.020
 FEF      OAQ    CAN       single      1.432    0.020
 FEF      CAO    CAN       single      1.524    0.020
 FEF      OAP    CAO       single      1.432    0.020
 FEF      HAU    NAU       single      1.040    0.020
 FEF      HAX    CAX       single      1.083    0.020
 FEF      HAY    CAY       single      1.083    0.020
 FEF      HAZ    CAZ       single      1.083    0.020
 FEF      HBA    CBA       single      1.083    0.020
 FEF      HAC    CAC       single      1.083    0.020
 FEF      HAA    CAA       single      1.083    0.020
 FEF      HAB    CAB       single      1.083    0.020
 FEF      HAF    CAF       single      1.083    0.020
 FEF      HAL1   CAL       single      1.092    0.020
 FEF      HAL2   CAL       single      1.092    0.020
 FEF      HAM1   CAM       single      1.092    0.020
 FEF      HAM2   CAM       single      1.092    0.020
 FEF      HAN    CAN       single      1.099    0.020
 FEF      HAQ    OAQ       single      0.967    0.020
 FEF      HAO1   CAO       single      1.092    0.020
 FEF      HAO2   CAO       single      1.092    0.020
 FEF      HAP    OAP       single      0.967    0.020
 FEF      HN1    NAH       single      1.040    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
 FEF      OAV    CAT    NAU     108.000    3.000
 FEF      OAV    CAT    CAR     108.000    3.000
 FEF      NAU    CAT    CAR     108.000    3.000
 FEF      CAT    NAU    HAU     126.000    3.000
 FEF      CAT    NAU    CAW     108.000    3.000
 FEF      HAU    NAU    CAW     126.000    3.000
 FEF      NAU    CAW    CBA     132.000    3.000
 FEF      NAU    CAW    CAS     108.000    3.000
 FEF      CBA    CAW    CAS     120.000    3.000
 FEF      CAW    CBA    HBA     120.000    3.000
 FEF      CAW    CBA    CAZ     120.000    3.000
 FEF      HBA    CBA    CAZ     120.000    3.000
 FEF      CBA    CAZ    HAZ     120.000    3.000
 FEF      CBA    CAZ    CAY     120.000    3.000
 FEF      HAZ    CAZ    CAY     120.000    3.000
 FEF      CAZ    CAY    HAY     120.000    3.000
 FEF      CAZ    CAY    CAX     120.000    3.000
 FEF      HAY    CAY    CAX     120.000    3.000
 FEF      CAY    CAX    HAX     120.000    3.000
 FEF      CAY    CAX    CAS     120.000    3.000
 FEF      HAX    CAX    CAS     120.000    3.000
 FEF      CAW    CAS    CAR     108.000    3.000
 FEF      CAW    CAS    CAX     120.000    3.000
 FEF      CAR    CAS    CAX     126.000    3.000
 FEF      CAS    CAR    CAI     108.000    3.000
 FEF      CAS    CAR    CAT     108.000    3.000
 FEF      CAI    CAR    CAT     108.000    3.000
 FEF      CAR    CAI    NAH     108.000    3.000
 FEF      CAR    CAI    CAG     108.000    3.000
 FEF      NAH    CAI    CAG     108.000    3.000
 FEF      CAI    NAH    HN1     126.000    3.000
 FEF      CAI    NAH    CAE     108.000    3.000
 FEF      HN1    NAH    CAE     126.000    3.000
 FEF      NAH    CAE    CAF     132.000    3.000
 FEF      NAH    CAE    CAD     108.000    3.000
 FEF      CAF    CAE    CAD     120.000    3.000
 FEF      CAE    CAF    HAF     120.000    3.000
 FEF      CAE    CAF    CAB     120.000    3.000
 FEF      HAF    CAF    CAB     120.000    3.000
 FEF      CAF    CAB    HAB     120.000    3.000
 FEF      CAF    CAB    CAA     120.000    3.000
 FEF      HAB    CAB    CAA     120.000    3.000
 FEF      CAB    CAA    HAA     120.000    3.000
 FEF      CAB    CAA    CAC     120.000    3.000
 FEF      HAA    CAA    CAC     120.000    3.000
 FEF      CAA    CAC    HAC     120.000    3.000
 FEF      CAA    CAC    CAD     120.000    3.000
 FEF      HAC    CAC    CAD     120.000    3.000
 FEF      CAE    CAD    CAG     108.000    3.000
 FEF      CAE    CAD    CAC     120.000    3.000
 FEF      CAG    CAD    CAC     126.000    3.000
 FEF      CAD    CAG    NAJ     108.000    3.000
 FEF      CAD    CAG    CAI     108.000    3.000
 FEF      NAJ    CAG    CAI     108.000    3.000
 FEF      CAG    NAJ    OAK     120.000    3.000
 FEF      NAJ    OAK    CAL     120.000    3.000
 FEF      OAK    CAL    HAL1    109.470    3.000
 FEF      OAK    CAL    HAL2    109.470    3.000
 FEF      OAK    CAL    CAM     109.470    3.000
 FEF      HAL1   CAL    HAL2    107.900    3.000
 FEF      HAL1   CAL    CAM     109.470    3.000
 FEF      HAL2   CAL    CAM     109.470    3.000
 FEF      CAL    CAM    HAM1    109.470    3.000
 FEF      CAL    CAM    HAM2    109.470    3.000
 FEF      CAL    CAM    CAN     111.000    3.000
 FEF      HAM1   CAM    HAM2    107.900    3.000
 FEF      HAM1   CAM    CAN     109.470    3.000
 FEF      HAM2   CAM    CAN     109.470    3.000
 FEF      CAM    CAN    HAN     108.340    3.000
 FEF      CAM    CAN    OAQ     109.470    3.000
 FEF      CAM    CAN    CAO     109.470    3.000
 FEF      HAN    CAN    OAQ     109.470    3.000
 FEF      HAN    CAN    CAO     108.340    3.000
 FEF      OAQ    CAN    CAO     109.470    3.000
 FEF      CAN    OAQ    HAQ     109.470    3.000
 FEF      CAN    CAO    HAO1    109.470    3.000
 FEF      CAN    CAO    HAO2    109.470    3.000
 FEF      CAN    CAO    OAP     109.470    3.000
 FEF      HAO1   CAO    HAO2    107.900    3.000
 FEF      HAO1   CAO    OAP     109.470    3.000
 FEF      HAO2   CAO    OAP     109.470    3.000
 FEF      CAO    OAP    HAP     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
 FEF      CONST_1  OAV    CAT    CAR    CAS      180.000    0.000   0
 FEF      CONST_2  OAV    CAT    NAU    CAW      180.000    0.000   0
 FEF      CONST_3  CAT    NAU    CAW    CAS        0.000    0.000   0
 FEF      CONST_4  NAU    CAW    CBA    CAZ      180.000    0.000   0
 FEF      CONST_5  CAW    CBA    CAZ    CAY        0.000    0.000   0
 FEF      CONST_6  CBA    CAZ    CAY    CAX        0.000    0.000   0
 FEF      CONST_7  CAZ    CAY    CAX    CAS        0.000    0.000   0
 FEF      CONST_8  NAU    CAW    CAS    CAR        0.000    0.000   0
 FEF      CONST_9  CAW    CAS    CAX    CAY        0.000    0.000   0
 FEF      CONST_10 CAW    CAS    CAR    CAI      180.000    0.000   0
 FEF      CONST_11 CAS    CAR    CAI    NAH      180.000    0.000   0
 FEF      CONST_12 CAR    CAI    CAG    CAD      180.000    0.000   0
 FEF      CONST_13 CAR    CAI    NAH    CAE      180.000    0.000   0
 FEF      CONST_14 CAI    NAH    CAE    CAD        0.000    0.000   0
 FEF      CONST_15 NAH    CAE    CAF    CAB      180.000    0.000   0
 FEF      CONST_16 CAE    CAF    CAB    CAA        0.000    0.000   0
 FEF      CONST_17 CAF    CAB    CAA    CAC        0.000    0.000   0
 FEF      CONST_18 CAB    CAA    CAC    CAD        0.000    0.000   0
 FEF      CONST_19 NAH    CAE    CAD    CAG        0.000    0.000   0
 FEF      CONST_20 CAE    CAD    CAC    CAA        0.000    0.000   0
 FEF      CONST_21 CAE    CAD    CAG    NAJ      180.000    0.000   0
 FEF      CONST_22 CAD    CAG    NAJ    OAK       -3.886    0.000   0
 FEF      var_1    CAG    NAJ    OAK    CAL     -167.500   20.000   1
 FEF      var_2    NAJ    OAK    CAL    CAM      -83.412   20.000   1
 FEF      var_3    OAK    CAL    CAM    CAN      135.297   20.000   3
 FEF      var_4    CAL    CAM    CAN    CAO      138.172   20.000   3
 FEF      var_5    CAM    CAN    OAQ    HAQ       54.329   20.000   1
 FEF      var_6    CAM    CAN    CAO    OAP      167.287   20.000   3
 FEF      var_7    CAN    CAO    OAP    HAP      -47.706   20.000   1
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
 FEF      chir_01  CAN    CAM    OAQ    CAO       negativ
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
 FEF      plan-1    CAT       0.020
 FEF      plan-1    OAV       0.020
 FEF      plan-1    CAR       0.020
 FEF      plan-1    NAU       0.020
 FEF      plan-1    CAS       0.020
 FEF      plan-1    CAI       0.020
 FEF      plan-1    CAX       0.020
 FEF      plan-1    CAW       0.020
 FEF      plan-1    CAY       0.020
 FEF      plan-1    CAZ       0.020
 FEF      plan-1    CBA       0.020
 FEF      plan-1    HAX       0.020
 FEF      plan-1    HAY       0.020
 FEF      plan-1    HAZ       0.020
 FEF      plan-1    HBA       0.020
 FEF      plan-1    HAU       0.020
 FEF      plan-1    CAG       0.020
 FEF      plan-1    NAH       0.020
 FEF      plan-1    CAD       0.020
 FEF      plan-1    NAJ       0.020
 FEF      plan-1    CAC       0.020
 FEF      plan-1    CAE       0.020
 FEF      plan-1    CAA       0.020
 FEF      plan-1    CAB       0.020
 FEF      plan-1    CAF       0.020
 FEF      plan-1    HAC       0.020
 FEF      plan-1    HAA       0.020
 FEF      plan-1    HAB       0.020
 FEF      plan-1    HAF       0.020
 FEF      plan-1    HN1       0.020
 FEF      plan-1    OAK       0.020
# ------------------------------------------------------
