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
T13      T13 '2,3,4,5,6-pentafluoro-N-(3-fluoro-4-' non-polymer        31  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T13
#
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
 T13           FAI    F    F         0.000      0.000    0.000    0.000
 T13           CAU    C    CR6       0.000     -1.201   -0.483   -0.388
 T13           CAS    C    CR6       0.000     -1.367   -1.844   -0.588
 T13           FAG    F    F         0.000     -0.329   -2.687   -0.397
 T13           CAQ    C    CR6       0.000     -2.597   -2.340   -0.991
 T13           FAE    F    F         0.000     -2.758   -3.666   -1.193
 T13           CAR    C    CR6       0.000     -3.661   -1.475   -1.186
 T13           FAF    F    F         0.000     -4.861   -1.955   -1.580
 T13           CAT    C    CR6       0.000     -3.494   -0.114   -0.979
 T13           FAH    F    F         0.000     -4.532    0.730   -1.170
 T13           CAW    C    CR6       0.000     -2.266    0.379   -0.577
 T13           SAX    S    ST        0.000     -2.055    2.109   -0.315
 T13           OAB    O    OS        0.000     -3.134    2.751   -0.980
 T13           OAC    O    OS        0.000     -0.691    2.395   -0.594
 T13           NAM    N    NH1       0.000     -2.269    2.390    1.303
 T13           HNAM   H    H         0.000     -1.511    2.766    1.855
 T13           CAO    C    CR6       0.000     -3.500    2.105    1.906
 T13           CAL    C    CR16      0.000     -3.541    1.417    3.110
 T13           HAL    H    H         0.000     -2.620    1.099    3.584
 T13           CAP    C    CR6       0.000     -4.758    1.137    3.705
 T13           FAD    F    F         0.000     -4.798    0.466    4.877
 T13           CAJ    C    CR16      0.000     -4.681    2.508    1.296
 T13           HAJ    H    H         0.000     -4.649    3.042    0.355
 T13           CAK    C    CR16      0.000     -5.896    2.227    1.891
 T13           HAK    H    H         0.000     -6.817    2.541    1.415
 T13           CAV    C    CR6       0.000     -5.938    1.544    3.097
 T13           OAN    O    O2        0.000     -7.135    1.269    3.681
 T13           CAA    C    CH3       0.000     -8.308    1.718    2.999
 T13           HAAB   H    H         0.000     -8.351    1.274    2.038
 T13           HAAA   H    H         0.000     -9.167    1.441    3.553
 T13           HAA    H    H         0.000     -8.278    2.772    2.899
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
 T13      FAI    n/a    CAU    START
 T13      CAU    FAI    CAW    .
 T13      CAS    CAU    CAQ    .
 T13      FAG    CAS    .      .
 T13      CAQ    CAS    CAR    .
 T13      FAE    CAQ    .      .
 T13      CAR    CAQ    CAT    .
 T13      FAF    CAR    .      .
 T13      CAT    CAR    FAH    .
 T13      FAH    CAT    .      .
 T13      CAW    CAU    SAX    .
 T13      SAX    CAW    NAM    .
 T13      OAB    SAX    .      .
 T13      OAC    SAX    .      .
 T13      NAM    SAX    CAO    .
 T13      HNAM   NAM    .      .
 T13      CAO    NAM    CAJ    .
 T13      CAL    CAO    CAP    .
 T13      HAL    CAL    .      .
 T13      CAP    CAL    FAD    .
 T13      FAD    CAP    .      .
 T13      CAJ    CAO    CAK    .
 T13      HAJ    CAJ    .      .
 T13      CAK    CAJ    CAV    .
 T13      HAK    CAK    .      .
 T13      CAV    CAK    OAN    .
 T13      OAN    CAV    CAA    .
 T13      CAA    OAN    HAA    .
 T13      HAAB   CAA    .      .
 T13      HAAA   CAA    .      .
 T13      HAA    CAA    .      END
 T13      CAV    CAP    .    ADD
 T13      CAW    CAT    .    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
 T13      CAA    OAN       single      1.426    0.020
 T13      OAN    CAV       single      1.370    0.020
 T13      CAV    CAP       double      1.487    0.020
 T13      CAV    CAK       single      1.390    0.020
 T13      CAP    CAL       single      1.390    0.020
 T13      FAD    CAP       single      1.345    0.020
 T13      CAL    CAO       double      1.390    0.020
 T13      CAK    CAJ       double      1.390    0.020
 T13      CAJ    CAO       single      1.390    0.020
 T13      CAO    NAM       single      1.350    0.020
 T13      NAM    SAX       single      1.600    0.020
 T13      OAB    SAX       double      1.436    0.020
 T13      OAC    SAX       double      1.436    0.020
 T13      SAX    CAW       single      1.595    0.020
 T13      CAW    CAT       double      1.487    0.020
 T13      CAW    CAU       single      1.487    0.020
 T13      FAH    CAT       single      1.345    0.020
 T13      CAT    CAR       single      1.487    0.020
 T13      FAF    CAR       single      1.345    0.020
 T13      CAR    CAQ       double      1.487    0.020
 T13      FAE    CAQ       single      1.345    0.020
 T13      CAQ    CAS       single      1.487    0.020
 T13      FAG    CAS       single      1.345    0.020
 T13      CAS    CAU       double      1.487    0.020
 T13      CAU    FAI       single      1.345    0.020
 T13      HAA    CAA       single      1.059    0.020
 T13      HAAA   CAA       single      1.059    0.020
 T13      HAAB   CAA       single      1.059    0.020
 T13      HAL    CAL       single      1.083    0.020
 T13      HAK    CAK       single      1.083    0.020
 T13      HAJ    CAJ       single      1.083    0.020
 T13      HNAM   NAM       single      1.010    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
 T13      FAI    CAU    CAS     120.000    3.000
 T13      FAI    CAU    CAW     120.000    3.000
 T13      CAS    CAU    CAW     120.000    3.000
 T13      CAU    CAS    FAG     120.000    3.000
 T13      CAU    CAS    CAQ     120.000    3.000
 T13      FAG    CAS    CAQ     120.000    3.000
 T13      CAS    CAQ    FAE     120.000    3.000
 T13      CAS    CAQ    CAR     120.000    3.000
 T13      FAE    CAQ    CAR     120.000    3.000
 T13      CAQ    CAR    FAF     120.000    3.000
 T13      CAQ    CAR    CAT     120.000    3.000
 T13      FAF    CAR    CAT     120.000    3.000
 T13      CAR    CAT    FAH     120.000    3.000
 T13      CAR    CAT    CAW     120.000    3.000
 T13      FAH    CAT    CAW     120.000    3.000
 T13      CAU    CAW    SAX     120.000    3.000
 T13      CAU    CAW    CAT     120.000    3.000
 T13      SAX    CAW    CAT     120.000    3.000
 T13      CAW    SAX    OAB     109.500    3.000
 T13      CAW    SAX    OAC     109.500    3.000
 T13      CAW    SAX    NAM     109.500    3.000
 T13      OAB    SAX    OAC     109.500    3.000
 T13      OAB    SAX    NAM     109.500    3.000
 T13      OAC    SAX    NAM     109.500    3.000
 T13      SAX    NAM    HNAM    120.000    3.000
 T13      SAX    NAM    CAO     120.000    3.000
 T13      HNAM   NAM    CAO     120.000    3.000
 T13      NAM    CAO    CAL     120.000    3.000
 T13      NAM    CAO    CAJ     120.000    3.000
 T13      CAL    CAO    CAJ     120.000    3.000
 T13      CAO    CAL    HAL     120.000    3.000
 T13      CAO    CAL    CAP     120.000    3.000
 T13      HAL    CAL    CAP     120.000    3.000
 T13      CAL    CAP    FAD     120.000    3.000
 T13      CAL    CAP    CAV     120.000    3.000
 T13      FAD    CAP    CAV     120.000    3.000
 T13      CAO    CAJ    HAJ     120.000    3.000
 T13      CAO    CAJ    CAK     120.000    3.000
 T13      HAJ    CAJ    CAK     120.000    3.000
 T13      CAJ    CAK    HAK     120.000    3.000
 T13      CAJ    CAK    CAV     120.000    3.000
 T13      HAK    CAK    CAV     120.000    3.000
 T13      CAK    CAV    OAN     120.000    3.000
 T13      CAK    CAV    CAP     120.000    3.000
 T13      OAN    CAV    CAP     120.000    3.000
 T13      CAV    OAN    CAA     120.000    3.000
 T13      OAN    CAA    HAAB    109.470    3.000
 T13      OAN    CAA    HAAA    109.470    3.000
 T13      OAN    CAA    HAA     109.470    3.000
 T13      HAAB   CAA    HAAA    109.470    3.000
 T13      HAAB   CAA    HAA     109.470    3.000
 T13      HAAA   CAA    HAA     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
 T13      CONST_1  FAI    CAU    CAS    CAQ      180.000    0.000   0
 T13      CONST_2  CAU    CAS    CAQ    CAR        0.000    0.000   0
 T13      CONST_3  CAS    CAQ    CAR    CAT        0.000    0.000   0
 T13      CONST_4  CAQ    CAR    CAT    FAH      180.000    0.000   0
 T13      CONST_5  FAI    CAU    CAW    SAX        0.000    0.000   0
 T13      CONST_6  CAU    CAW    CAT    CAR        0.000    0.000   0
 T13      var_1    CAU    CAW    SAX    NAM      -84.686   20.000   1
 T13      var_2    CAW    SAX    NAM    CAO      -61.938   20.000   1
 T13      var_3    SAX    NAM    CAO    CAJ      -46.166   20.000   1
 T13      CONST_7  NAM    CAO    CAL    CAP      180.000    0.000   0
 T13      CONST_8  CAO    CAL    CAP    FAD      180.000    0.000   0
 T13      CONST_9  NAM    CAO    CAJ    CAK      180.000    0.000   0
 T13      CONST_10 CAO    CAJ    CAK    CAV        0.000    0.000   0
 T13      CONST_11 CAJ    CAK    CAV    OAN      180.000    0.000   0
 T13      CONST_12 CAK    CAV    CAP    CAL        0.000    0.000   0
 T13      var_4    CAK    CAV    OAN    CAA       -0.206   20.000   1
 T13      var_5    CAV    OAN    CAA    HAA      -60.094   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
 T13      chir_01  SAX    NAM    OAB    OAC       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
 T13      plan-1    CAV       0.020
 T13      plan-1    OAN       0.020
 T13      plan-1    CAP       0.020
 T13      plan-1    CAK       0.020
 T13      plan-1    CAL       0.020
 T13      plan-1    CAJ       0.020
 T13      plan-1    CAO       0.020
 T13      plan-1    FAD       0.020
 T13      plan-1    HAL       0.020
 T13      plan-1    HAK       0.020
 T13      plan-1    HAJ       0.020
 T13      plan-1    NAM       0.020
 T13      plan-1    HNAM      0.020
 T13      plan-2    NAM       0.020
 T13      plan-2    CAO       0.020
 T13      plan-2    SAX       0.020
 T13      plan-2    HNAM      0.020
 T13      plan-3    CAW       0.020
 T13      plan-3    SAX       0.020
 T13      plan-3    CAT       0.020
 T13      plan-3    CAU       0.020
 T13      plan-3    CAR       0.020
 T13      plan-3    CAQ       0.020
 T13      plan-3    CAS       0.020
 T13      plan-3    FAH       0.020
 T13      plan-3    FAF       0.020
 T13      plan-3    FAE       0.020
 T13      plan-3    FAG       0.020
 T13      plan-3    FAI       0.020
# ------------------------------------------------------
