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
AJH      AJH '"4-({4-[(3R)-3-amino-4-(2,4,5-triflu' non-polymer        56  33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AJH
#
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
 AJH           FAZ    F    F         0.000      0.000    0.000    0.000
 AJH           CAI    C    CR6       0.000     -0.146   -0.216   -1.326
 AJH           CAH    C    CR16      0.000      0.917   -0.699   -2.070
 AJH           HAH    H    H         0.000      1.864   -0.908   -1.588
 AJH           CAK    C    CR6       0.000      0.768   -0.915   -3.428
 AJH           FBA    F    F         0.000      1.806   -1.380   -4.157
 AJH           CAL    C    CR6       0.000     -0.448   -0.653   -4.042
 AJH           FBB    F    F         0.000     -0.595   -0.862   -5.368
 AJH           CAM    C    CR16      0.000     -1.511   -0.176   -3.295
 AJH           HAM    H    H         0.000     -2.460    0.028   -3.774
 AJH           CAG    C    CR6       0.000     -1.361    0.039   -1.938
 AJH           CAT    C    CH2       0.000     -2.519    0.559   -1.126
 AJH           HAT    H    H         0.000     -3.244    1.035   -1.789
 AJH           HATA   H    H         0.000     -2.155    1.292   -0.402
 AJH           CAV    C    CH1       0.000     -3.186   -0.603   -0.387
 AJH           HAV    H    H         0.000     -3.472   -1.380   -1.109
 AJH           NBG    N    NH2       0.000     -2.246   -1.165    0.591
 AJH           HNBA   H    H         0.000     -1.962   -2.135    0.528
 AJH           HNBG   H    H         0.000     -1.876   -0.586    1.336
 AJH           CAF    C    CH2       0.000     -4.436   -0.097    0.338
 AJH           HAF    H    H         0.000     -5.094    0.401   -0.377
 AJH           HAFA   H    H         0.000     -4.143    0.611    1.115
 AJH           CAC    C    C         0.000     -5.160   -1.261    0.962
 AJH           OAU    O    O         0.000     -4.720   -2.385    0.840
 AJH           NAE    N    N         0.000     -6.296   -1.054    1.657
 AJH           CAS    C    CH2       0.000     -6.863    0.308    1.827
 AJH           HAS    H    H         0.000     -6.080    1.050    1.655
 AJH           HASA   H    H         0.000     -7.248    0.416    2.843
 AJH           CAR    C    CH2       0.000     -7.946    0.512    0.870
 AJH           HARA   H    H         0.000     -7.538    0.515   -0.143
 AJH           HAR    H    H         0.000     -8.428    1.471    1.069
 AJH           CBF    C    CH2       0.000     -7.000   -2.119    2.264
 AJH           HBF    H    H         0.000     -7.565   -1.692    3.095
 AJH           HBFA   H    H         0.000     -6.252   -2.812    2.653
 AJH           CBC    C    CH2       0.000     -7.973   -2.882    1.307
 AJH           HBC    H    H         0.000     -8.748   -3.396    1.880
 AJH           HBCA   H    H         0.000     -7.426   -3.610    0.704
 AJH           CBE    C    CH2       0.000     -8.633   -1.818    0.371
 AJH           HBE    H    H         0.000     -9.549   -2.266   -0.020
 AJH           HBEA   H    H         0.000     -7.935   -1.643   -0.450
 AJH           NAD    N    N         0.000     -8.942   -0.583    1.003
 AJH           CAA    C    C         0.000    -10.085   -0.413    1.697
 AJH           OAN    O    O         0.000    -10.833   -1.354    1.873
 AJH           CAB    C    CR6       0.000    -10.427    0.918    2.245
 AJH           CAP    C    CR16      0.000     -9.522    1.588    3.071
 AJH           HAP    H    H         0.000     -8.569    1.133    3.311
 AJH           CAQ    C    CR16      0.000    -11.655    1.505    1.935
 AJH           HAQ    H    H         0.000    -12.357    0.986    1.294
 AJH           CAY    C    CR16      0.000    -11.975    2.745    2.445
 AJH           HAY    H    H         0.000    -12.928    3.200    2.205
 AJH           CAO    C    CR6       0.000    -11.070    3.414    3.271
 AJH           CAX    C    CR16      0.000     -9.842    2.827    3.581
 AJH           HAX    H    H         0.000     -9.140    3.346    4.222
 AJH           CAJ    C    C         0.000    -11.413    4.745    3.818
 AJH           OAW    O    OC       -0.500    -12.514    5.271    3.540
 AJH           OBD    O    OC       -0.500    -10.602    5.345    4.558
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
 AJH      FAZ    n/a    CAI    START
 AJH      CAI    FAZ    CAG    .
 AJH      CAH    CAI    CAK    .
 AJH      HAH    CAH    .      .
 AJH      CAK    CAH    CAL    .
 AJH      FBA    CAK    .      .
 AJH      CAL    CAK    CAM    .
 AJH      FBB    CAL    .      .
 AJH      CAM    CAL    HAM    .
 AJH      HAM    CAM    .      .
 AJH      CAG    CAI    CAT    .
 AJH      CAT    CAG    CAV    .
 AJH      HAT    CAT    .      .
 AJH      HATA   CAT    .      .
 AJH      CAV    CAT    CAF    .
 AJH      HAV    CAV    .      .
 AJH      NBG    CAV    HNBG   .
 AJH      HNBA   NBG    .      .
 AJH      HNBG   NBG    .      .
 AJH      CAF    CAV    CAC    .
 AJH      HAF    CAF    .      .
 AJH      HAFA   CAF    .      .
 AJH      CAC    CAF    NAE    .
 AJH      OAU    CAC    .      .
 AJH      NAE    CAC    CBF    .
 AJH      CAS    NAE    CAR    .
 AJH      HAS    CAS    .      .
 AJH      HASA   CAS    .      .
 AJH      CAR    CAS    HAR    .
 AJH      HARA   CAR    .      .
 AJH      HAR    CAR    .      .
 AJH      CBF    NAE    CBC    .
 AJH      HBF    CBF    .      .
 AJH      HBFA   CBF    .      .
 AJH      CBC    CBF    CBE    .
 AJH      HBC    CBC    .      .
 AJH      HBCA   CBC    .      .
 AJH      CBE    CBC    NAD    .
 AJH      HBE    CBE    .      .
 AJH      HBEA   CBE    .      .
 AJH      NAD    CBE    CAA    .
 AJH      CAA    NAD    CAB    .
 AJH      OAN    CAA    .      .
 AJH      CAB    CAA    CAQ    .
 AJH      CAP    CAB    HAP    .
 AJH      HAP    CAP    .      .
 AJH      CAQ    CAB    CAY    .
 AJH      HAQ    CAQ    .      .
 AJH      CAY    CAQ    CAO    .
 AJH      HAY    CAY    .      .
 AJH      CAO    CAY    CAJ    .
 AJH      CAX    CAO    HAX    .
 AJH      HAX    CAX    .      .
 AJH      CAJ    CAO    OBD    .
 AJH      OAW    CAJ    .      .
 AJH      OBD    CAJ    .      END
 AJH      CAP    CAX    .    ADD
 AJH      NAD    CAR    .    ADD
 AJH      CAG    CAM    .    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
 AJH      CAP    CAB       double      1.390    0.020
 AJH      CAP    CAX       single      1.390    0.020
 AJH      HAP    CAP       single      1.083    0.020
 AJH      CAX    CAO       double      1.390    0.020
 AJH      HAX    CAX       single      1.083    0.020
 AJH      CAO    CAY       single      1.390    0.020
 AJH      CAJ    CAO       single      1.500    0.020
 AJH      OBD    CAJ       deloc       1.250    0.020
 AJH      OAW    CAJ       deloc       1.250    0.020
 AJH      CAY    CAQ       double      1.390    0.020
 AJH      HAY    CAY       single      1.083    0.020
 AJH      CAQ    CAB       single      1.390    0.020
 AJH      HAQ    CAQ       single      1.083    0.020
 AJH      CAB    CAA       single      1.500    0.020
 AJH      CAA    NAD       single      1.330    0.020
 AJH      OAN    CAA       double      1.220    0.020
 AJH      NAD    CBE       single      1.455    0.020
 AJH      NAD    CAR       single      1.455    0.020
 AJH      CAR    CAS       single      1.524    0.020
 AJH      HAR    CAR       single      1.092    0.020
 AJH      HARA   CAR       single      1.092    0.020
 AJH      CAS    NAE       single      1.455    0.020
 AJH      HAS    CAS       single      1.092    0.020
 AJH      HASA   CAS       single      1.092    0.020
 AJH      CBE    CBC       single      1.524    0.020
 AJH      HBE    CBE       single      1.092    0.020
 AJH      HBEA   CBE       single      1.092    0.020
 AJH      CBC    CBF       single      1.524    0.020
 AJH      HBC    CBC       single      1.092    0.020
 AJH      HBCA   CBC       single      1.092    0.020
 AJH      CBF    NAE       single      1.455    0.020
 AJH      HBF    CBF       single      1.092    0.020
 AJH      HBFA   CBF       single      1.092    0.020
 AJH      NAE    CAC       single      1.330    0.020
 AJH      OAU    CAC       double      1.220    0.020
 AJH      CAC    CAF       single      1.510    0.020
 AJH      CAF    CAV       single      1.524    0.020
 AJH      HAF    CAF       single      1.092    0.020
 AJH      HAFA   CAF       single      1.092    0.020
 AJH      CAV    CAT       single      1.524    0.020
 AJH      NBG    CAV       single      1.450    0.020
 AJH      HAV    CAV       single      1.099    0.020
 AJH      HNBG   NBG       single      1.010    0.020
 AJH      HNBA   NBG       single      1.010    0.020
 AJH      CAT    CAG       single      1.511    0.020
 AJH      HAT    CAT       single      1.092    0.020
 AJH      HATA   CAT       single      1.092    0.020
 AJH      CAG    CAI       double      1.487    0.020
 AJH      CAG    CAM       single      1.390    0.020
 AJH      CAM    CAL       double      1.390    0.020
 AJH      HAM    CAM       single      1.083    0.020
 AJH      CAL    CAK       single      1.487    0.020
 AJH      FBB    CAL       single      1.345    0.020
 AJH      CAK    CAH       double      1.390    0.020
 AJH      FBA    CAK       single      1.345    0.020
 AJH      CAH    CAI       single      1.390    0.020
 AJH      HAH    CAH       single      1.083    0.020
 AJH      CAI    FAZ       single      1.345    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
 AJH      FAZ    CAI    CAH     120.000    3.000
 AJH      FAZ    CAI    CAG     120.000    3.000
 AJH      CAH    CAI    CAG     120.000    3.000
 AJH      CAI    CAH    HAH     120.000    3.000
 AJH      CAI    CAH    CAK     120.000    3.000
 AJH      HAH    CAH    CAK     120.000    3.000
 AJH      CAH    CAK    FBA     120.000    3.000
 AJH      CAH    CAK    CAL     120.000    3.000
 AJH      FBA    CAK    CAL     120.000    3.000
 AJH      CAK    CAL    FBB     120.000    3.000
 AJH      CAK    CAL    CAM     120.000    3.000
 AJH      FBB    CAL    CAM     120.000    3.000
 AJH      CAL    CAM    HAM     120.000    3.000
 AJH      CAL    CAM    CAG     120.000    3.000
 AJH      HAM    CAM    CAG     120.000    3.000
 AJH      CAI    CAG    CAT     120.000    3.000
 AJH      CAI    CAG    CAM     120.000    3.000
 AJH      CAT    CAG    CAM     120.000    3.000
 AJH      CAG    CAT    HAT     109.470    3.000
 AJH      CAG    CAT    HATA    109.470    3.000
 AJH      CAG    CAT    CAV     109.470    3.000
 AJH      HAT    CAT    HATA    107.900    3.000
 AJH      HAT    CAT    CAV     109.470    3.000
 AJH      HATA   CAT    CAV     109.470    3.000
 AJH      CAT    CAV    HAV     108.340    3.000
 AJH      CAT    CAV    NBG     109.470    3.000
 AJH      CAT    CAV    CAF     109.470    3.000
 AJH      HAV    CAV    NBG     109.470    3.000
 AJH      HAV    CAV    CAF     108.340    3.000
 AJH      NBG    CAV    CAF     109.470    3.000
 AJH      CAV    NBG    HNBA    120.000    3.000
 AJH      CAV    NBG    HNBG    120.000    3.000
 AJH      HNBA   NBG    HNBG    120.000    3.000
 AJH      CAV    CAF    HAF     109.470    3.000
 AJH      CAV    CAF    HAFA    109.470    3.000
 AJH      CAV    CAF    CAC     109.470    3.000
 AJH      HAF    CAF    HAFA    107.900    3.000
 AJH      HAF    CAF    CAC     109.470    3.000
 AJH      HAFA   CAF    CAC     109.470    3.000
 AJH      CAF    CAC    OAU     120.500    3.000
 AJH      CAF    CAC    NAE     116.500    3.000
 AJH      OAU    CAC    NAE     123.000    3.000
 AJH      CAC    NAE    CAS     127.000    3.000
 AJH      CAC    NAE    CBF     127.000    3.000
 AJH      CAS    NAE    CBF     120.000    3.000
 AJH      NAE    CAS    HAS     109.470    3.000
 AJH      NAE    CAS    HASA    109.470    3.000
 AJH      NAE    CAS    CAR     105.000    3.000
 AJH      HAS    CAS    HASA    107.900    3.000
 AJH      HAS    CAS    CAR     109.470    3.000
 AJH      HASA   CAS    CAR     109.470    3.000
 AJH      CAS    CAR    HARA    109.470    3.000
 AJH      CAS    CAR    HAR     109.470    3.000
 AJH      CAS    CAR    NAD     105.000    3.000
 AJH      HARA   CAR    HAR     107.900    3.000
 AJH      HARA   CAR    NAD     109.470    3.000
 AJH      HAR    CAR    NAD     109.470    3.000
 AJH      NAE    CBF    HBF     109.470    3.000
 AJH      NAE    CBF    HBFA    109.470    3.000
 AJH      NAE    CBF    CBC     105.000    3.000
 AJH      HBF    CBF    HBFA    107.900    3.000
 AJH      HBF    CBF    CBC     109.470    3.000
 AJH      HBFA   CBF    CBC     109.470    3.000
 AJH      CBF    CBC    HBC     109.470    3.000
 AJH      CBF    CBC    HBCA    109.470    3.000
 AJH      CBF    CBC    CBE     111.000    3.000
 AJH      HBC    CBC    HBCA    107.900    3.000
 AJH      HBC    CBC    CBE     109.470    3.000
 AJH      HBCA   CBC    CBE     109.470    3.000
 AJH      CBC    CBE    HBE     109.470    3.000
 AJH      CBC    CBE    HBEA    109.470    3.000
 AJH      CBC    CBE    NAD     105.000    3.000
 AJH      HBE    CBE    HBEA    107.900    3.000
 AJH      HBE    CBE    NAD     109.470    3.000
 AJH      HBEA   CBE    NAD     109.470    3.000
 AJH      CBE    NAD    CAA     127.000    3.000
 AJH      CBE    NAD    CAR     120.000    3.000
 AJH      CAA    NAD    CAR     127.000    3.000
 AJH      NAD    CAA    OAN     123.000    3.000
 AJH      NAD    CAA    CAB     120.000    3.000
 AJH      OAN    CAA    CAB     120.500    3.000
 AJH      CAA    CAB    CAP     120.000    3.000
 AJH      CAA    CAB    CAQ     120.000    3.000
 AJH      CAP    CAB    CAQ     120.000    3.000
 AJH      CAB    CAP    HAP     120.000    3.000
 AJH      CAB    CAP    CAX     120.000    3.000
 AJH      HAP    CAP    CAX     120.000    3.000
 AJH      CAB    CAQ    HAQ     120.000    3.000
 AJH      CAB    CAQ    CAY     120.000    3.000
 AJH      HAQ    CAQ    CAY     120.000    3.000
 AJH      CAQ    CAY    HAY     120.000    3.000
 AJH      CAQ    CAY    CAO     120.000    3.000
 AJH      HAY    CAY    CAO     120.000    3.000
 AJH      CAY    CAO    CAX     120.000    3.000
 AJH      CAY    CAO    CAJ     120.000    3.000
 AJH      CAX    CAO    CAJ     120.000    3.000
 AJH      CAO    CAX    HAX     120.000    3.000
 AJH      CAO    CAX    CAP     120.000    3.000
 AJH      HAX    CAX    CAP     120.000    3.000
 AJH      CAO    CAJ    OAW     120.000    3.000
 AJH      CAO    CAJ    OBD     120.000    3.000
 AJH      OAW    CAJ    OBD     123.000    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
 AJH      CONST_1  FAZ    CAI    CAH    CAK      180.000    0.000   0
 AJH      CONST_2  CAI    CAH    CAK    CAL        0.000    0.000   0
 AJH      CONST_3  CAH    CAK    CAL    CAM        0.000    0.000   0
 AJH      CONST_4  CAK    CAL    CAM    CAG        0.000    0.000   0
 AJH      CONST_5  FAZ    CAI    CAG    CAT        0.000    0.000   0
 AJH      CONST_6  CAI    CAG    CAM    CAL        0.000    0.000   0
 AJH      var_1    CAI    CAG    CAT    CAV      -80.318   20.000   2
 AJH      var_2    CAG    CAT    CAV    CAF     -174.976   20.000   3
 AJH      var_3    CAT    CAV    NBG    HNBG      60.020   20.000   1
 AJH      var_4    CAT    CAV    CAF    CAC      174.991   20.000   3
 AJH      var_5    CAV    CAF    CAC    NAE     -179.994   20.000   3
 AJH      CONST_7  CAF    CAC    NAE    CBF      180.000    0.000   0
 AJH      var_6    CAC    NAE    CAS    CAR       99.611   20.000   1
 AJH      var_7    NAE    CAS    CAR    NAD       53.864   20.000   3
 AJH      var_8    CAC    NAE    CBF    CBC      -83.794   20.000   1
 AJH      var_9    NAE    CBF    CBC    CBE      -38.206   20.000   3
 AJH      var_10   CBF    CBC    CBE    NAD      -37.902   20.000   3
 AJH      var_11   CBC    CBE    NAD    CAA      -83.854   20.000   1
 AJH      var_12   CBE    NAD    CAR    CAS      -80.095   20.000   1
 AJH      CONST_8  CBE    NAD    CAA    CAB      180.000    0.000   0
 AJH      var_13   NAD    CAA    CAB    CAQ      125.421   20.000   1
 AJH      CONST_9  CAA    CAB    CAP    CAX      180.000    0.000   0
 AJH      CONST_10 CAB    CAP    CAX    CAO        0.000    0.000   0
 AJH      CONST_11 CAA    CAB    CAQ    CAY      180.000    0.000   0
 AJH      CONST_12 CAB    CAQ    CAY    CAO        0.000    0.000   0
 AJH      CONST_13 CAQ    CAY    CAO    CAJ      180.000    0.000   0
 AJH      CONST_14 CAY    CAO    CAX    CAP        0.000    0.000   0
 AJH      var_14   CAY    CAO    CAJ    OBD     -179.977   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
 AJH      chir_01  CAV    CAF    NBG    CAT       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
 AJH      plan-1    CAP       0.020
 AJH      plan-1    CAX       0.020
 AJH      plan-1    CAB       0.020
 AJH      plan-1    HAP       0.020
 AJH      plan-1    CAO       0.020
 AJH      plan-1    CAY       0.020
 AJH      plan-1    CAQ       0.020
 AJH      plan-1    HAX       0.020
 AJH      plan-1    CAJ       0.020
 AJH      plan-1    HAY       0.020
 AJH      plan-1    HAQ       0.020
 AJH      plan-1    CAA       0.020
 AJH      plan-2    CAJ       0.020
 AJH      plan-2    CAO       0.020
 AJH      plan-2    OAW       0.020
 AJH      plan-2    OBD       0.020
 AJH      plan-3    CAA       0.020
 AJH      plan-3    CAB       0.020
 AJH      plan-3    OAN       0.020
 AJH      plan-3    NAD       0.020
 AJH      plan-4    NAD       0.020
 AJH      plan-4    CAA       0.020
 AJH      plan-4    CAR       0.020
 AJH      plan-4    CBE       0.020
 AJH      plan-5    NAE       0.020
 AJH      plan-5    CAS       0.020
 AJH      plan-5    CBF       0.020
 AJH      plan-5    CAC       0.020
 AJH      plan-6    CAC       0.020
 AJH      plan-6    NAE       0.020
 AJH      plan-6    OAU       0.020
 AJH      plan-6    CAF       0.020
 AJH      plan-7    NBG       0.020
 AJH      plan-7    CAV       0.020
 AJH      plan-7    HNBG      0.020
 AJH      plan-7    HNBA      0.020
 AJH      plan-8    CAG       0.020
 AJH      plan-8    CAT       0.020
 AJH      plan-8    CAM       0.020
 AJH      plan-8    CAI       0.020
 AJH      plan-8    CAL       0.020
 AJH      plan-8    CAK       0.020
 AJH      plan-8    CAH       0.020
 AJH      plan-8    HAM       0.020
 AJH      plan-8    FBB       0.020
 AJH      plan-8    FBA       0.020
 AJH      plan-8    HAH       0.020
 AJH      plan-8    FAZ       0.020
# ------------------------------------------------------
