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
1AU      1AU '1-[1-(3-aminophenyl)-3-tert-butyl-1H' non-polymer        55  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_1AU
#
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
 1AU           OAE    O    O         0.000      0.000    0.000    0.000
 1AU           CAU    C    C         0.000     -0.751   -0.955    0.048
 1AU           NAT    N    NH1       0.000     -2.086   -0.764    0.025
 1AU           HNAT   H    H         0.000     -2.710   -1.557    0.065
 1AU           CAZ    C    CR5       0.000     -2.604    0.527   -0.053
 1AU           NBC    N    NR5       0.000     -3.922    0.865   -0.084
 1AU           CAW    C    CR6       0.000     -5.005   -0.024   -0.043
 1AU           CAK    C    CR16      0.000     -4.909   -1.263   -0.662
 1AU           HAK    H    H         0.000     -3.998   -1.543   -1.177
 1AU           CAH    C    CR16      0.000     -5.976   -2.140   -0.623
 1AU           HAH    H    H         0.000     -5.899   -3.106   -1.107
 1AU           CAJ    C    CR16      0.000     -7.140   -1.789    0.033
 1AU           HAJ    H    H         0.000     -7.972   -2.481    0.066
 1AU           CAV    C    CR6       0.000     -7.243   -0.549    0.650
 1AU           NAD    N    NH2       0.000     -8.422   -0.191    1.307
 1AU           HNAA   H    H         0.000     -9.213   -0.831    1.342
 1AU           HNAD   H    H         0.000     -8.510    0.715    1.763
 1AU           CAP    C    CR16      0.000     -6.174    0.335    0.612
 1AU           HAP    H    H         0.000     -6.252    1.303    1.092
 1AU           NAR    N    NRD5      0.000     -4.004    2.262   -0.160
 1AU           CAY    C    CR5       0.000     -2.788    2.746   -0.185
 1AU           CBD    C    CT        0.000     -2.423    4.206   -0.270
 1AU           CAA    C    CH3       0.000     -1.932    4.528   -1.683
 1AU           HAAB   H    H         0.000     -1.676    5.554   -1.744
 1AU           HAAA   H    H         0.000     -1.080    3.939   -1.905
 1AU           HAA    H    H         0.000     -2.700    4.315   -2.382
 1AU           CAC    C    CH3       0.000     -1.314    4.514    0.738
 1AU           HACB   H    H         0.000     -1.056    5.540    0.679
 1AU           HACA   H    H         0.000     -1.653    4.291    1.717
 1AU           HAC    H    H         0.000     -0.461    3.924    0.518
 1AU           CAB    C    CH3       0.000     -3.653    5.058    0.050
 1AU           HABB   H    H         0.000     -3.398    6.085   -0.009
 1AU           HABA   H    H         0.000     -4.422    4.846   -0.647
 1AU           HAB    H    H         0.000     -3.993    4.836    1.028
 1AU           CAQ    C    CR15      0.000     -1.885    1.682   -0.118
 1AU           HAQ    H    H         0.000     -0.805    1.761   -0.118
 1AU           NAS    N    NH1       0.000     -0.250   -2.204    0.124
 1AU           HNAS   H    H         0.000     -0.870   -3.001    0.078
 1AU           CAX    C    CR6       0.000      1.126   -2.397    0.265
 1AU           CBB    C    CR66      0.000      1.722   -3.605   -0.155
 1AU           CAL    C    CR16      0.000      1.911   -1.413    0.827
 1AU           HAL    H    H         0.000      1.456   -0.489    1.160
 1AU           CAI    C    CR16      0.000      3.283   -1.595    0.973
 1AU           HAI    H    H         0.000      3.882   -0.807    1.413
 1AU           CAN    C    CR16      0.000      3.885   -2.749    0.571
 1AU           HAN    H    H         0.000      4.954   -2.873    0.693
 1AU           CBA    C    CR66      0.000      3.119   -3.778   -0.002
 1AU           CAM    C    CR16      0.000      3.714   -4.979   -0.425
 1AU           HAM    H    H         0.000      4.781   -5.127   -0.314
 1AU           CAF    C    CR16      0.000      2.943   -5.956   -0.976
 1AU           HAF    H    H         0.000      3.404   -6.880   -1.302
 1AU           CAG    C    CR16      0.000      1.568   -5.784   -1.127
 1AU           HAG    H    H         0.000      0.976   -6.577   -1.567
 1AU           CAO    C    CR16      0.000      0.958   -4.633   -0.727
 1AU           HAO    H    H         0.000     -0.111   -4.513   -0.851
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
 1AU      OAE    n/a    CAU    START
 1AU      CAU    OAE    NAS    .
 1AU      NAT    CAU    CAZ    .
 1AU      HNAT   NAT    .      .
 1AU      CAZ    NAT    NBC    .
 1AU      NBC    CAZ    NAR    .
 1AU      CAW    NBC    CAK    .
 1AU      CAK    CAW    CAH    .
 1AU      HAK    CAK    .      .
 1AU      CAH    CAK    CAJ    .
 1AU      HAH    CAH    .      .
 1AU      CAJ    CAH    CAV    .
 1AU      HAJ    CAJ    .      .
 1AU      CAV    CAJ    CAP    .
 1AU      NAD    CAV    HNAD   .
 1AU      HNAA   NAD    .      .
 1AU      HNAD   NAD    .      .
 1AU      CAP    CAV    HAP    .
 1AU      HAP    CAP    .      .
 1AU      NAR    NBC    CAY    .
 1AU      CAY    NAR    CAQ    .
 1AU      CBD    CAY    CAB    .
 1AU      CAA    CBD    HAA    .
 1AU      HAAB   CAA    .      .
 1AU      HAAA   CAA    .      .
 1AU      HAA    CAA    .      .
 1AU      CAC    CBD    HAC    .
 1AU      HACB   CAC    .      .
 1AU      HACA   CAC    .      .
 1AU      HAC    CAC    .      .
 1AU      CAB    CBD    HAB    .
 1AU      HABB   CAB    .      .
 1AU      HABA   CAB    .      .
 1AU      HAB    CAB    .      .
 1AU      CAQ    CAY    HAQ    .
 1AU      HAQ    CAQ    .      .
 1AU      NAS    CAU    CAX    .
 1AU      HNAS   NAS    .      .
 1AU      CAX    NAS    CAL    .
 1AU      CBB    CAX    .      .
 1AU      CAL    CAX    CAI    .
 1AU      HAL    CAL    .      .
 1AU      CAI    CAL    CAN    .
 1AU      HAI    CAI    .      .
 1AU      CAN    CAI    CBA    .
 1AU      HAN    CAN    .      .
 1AU      CBA    CAN    CAM    .
 1AU      CAM    CBA    CAF    .
 1AU      HAM    CAM    .      .
 1AU      CAF    CAM    CAG    .
 1AU      HAF    CAF    .      .
 1AU      CAG    CAF    CAO    .
 1AU      HAG    CAG    .      .
 1AU      CAO    CAG    HAO    .
 1AU      HAO    CAO    .      END
 1AU      CBB    CAO    .    ADD
 1AU      CBB    CBA    .    ADD
 1AU      CAZ    CAQ    .    ADD
 1AU      CAW    CAP    .    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
 1AU      CBB    CAX       double      1.490    0.020
 1AU      CBB    CBA       single      1.490    0.020
 1AU      CBB    CAO       single      1.390    0.020
 1AU      CAO    CAG       double      1.390    0.020
 1AU      HAO    CAO       single      1.083    0.020
 1AU      CAG    CAF       single      1.390    0.020
 1AU      HAG    CAG       single      1.083    0.020
 1AU      CAF    CAM       double      1.390    0.020
 1AU      HAF    CAF       single      1.083    0.020
 1AU      CAM    CBA       single      1.390    0.020
 1AU      HAM    CAM       single      1.083    0.020
 1AU      CBA    CAN       double      1.390    0.020
 1AU      CAN    CAI       single      1.390    0.020
 1AU      HAN    CAN       single      1.083    0.020
 1AU      CAI    CAL       double      1.390    0.020
 1AU      HAI    CAI       single      1.083    0.020
 1AU      CAL    CAX       single      1.390    0.020
 1AU      HAL    CAL       single      1.083    0.020
 1AU      CAX    NAS       single      1.350    0.020
 1AU      NAS    CAU       single      1.330    0.020
 1AU      HNAS   NAS       single      1.010    0.020
 1AU      CAU    OAE       double      1.220    0.020
 1AU      NAT    CAU       single      1.330    0.020
 1AU      CAZ    NAT       single      1.350    0.020
 1AU      HNAT   NAT       single      1.010    0.020
 1AU      CAZ    CAQ       double      1.387    0.020
 1AU      NBC    CAZ       single      1.337    0.020
 1AU      CAQ    CAY       single      1.387    0.020
 1AU      HAQ    CAQ       single      1.083    0.020
 1AU      CBD    CAY       single      1.500    0.020
 1AU      CAY    NAR       double      1.350    0.020
 1AU      CAC    CBD       single      1.524    0.020
 1AU      CAB    CBD       single      1.524    0.020
 1AU      CAA    CBD       single      1.524    0.020
 1AU      HAB    CAB       single      1.059    0.020
 1AU      HABA   CAB       single      1.059    0.020
 1AU      HABB   CAB       single      1.059    0.020
 1AU      HAC    CAC       single      1.059    0.020
 1AU      HACA   CAC       single      1.059    0.020
 1AU      HACB   CAC       single      1.059    0.020
 1AU      HAA    CAA       single      1.059    0.020
 1AU      HAAA   CAA       single      1.059    0.020
 1AU      HAAB   CAA       single      1.059    0.020
 1AU      NAR    NBC       single      1.402    0.020
 1AU      CAW    NBC       single      1.337    0.020
 1AU      CAK    CAW       double      1.390    0.020
 1AU      CAW    CAP       single      1.390    0.020
 1AU      CAP    CAV       double      1.390    0.020
 1AU      HAP    CAP       single      1.083    0.020
 1AU      CAH    CAK       single      1.390    0.020
 1AU      HAK    CAK       single      1.083    0.020
 1AU      CAJ    CAH       double      1.390    0.020
 1AU      HAH    CAH       single      1.083    0.020
 1AU      CAV    CAJ       single      1.390    0.020
 1AU      HAJ    CAJ       single      1.083    0.020
 1AU      NAD    CAV       single      1.355    0.020
 1AU      HNAD   NAD       single      1.010    0.020
 1AU      HNAA   NAD       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
 1AU      OAE    CAU    NAT     123.000    3.000
 1AU      OAE    CAU    NAS     123.000    3.000
 1AU      NAT    CAU    NAS     120.000    3.000
 1AU      CAU    NAT    HNAT    120.000    3.000
 1AU      CAU    NAT    CAZ     120.000    3.000
 1AU      HNAT   NAT    CAZ     120.000    3.000
 1AU      NAT    CAZ    NBC     108.000    3.000
 1AU      NAT    CAZ    CAQ     126.000    3.000
 1AU      NBC    CAZ    CAQ     108.000    3.000
 1AU      CAZ    NBC    CAW     108.000    3.000
 1AU      CAZ    NBC    NAR     108.000    3.000
 1AU      CAW    NBC    NAR     108.000    3.000
 1AU      NBC    CAW    CAK     132.000    3.000
 1AU      NBC    CAW    CAP     132.000    3.000
 1AU      CAK    CAW    CAP     120.000    3.000
 1AU      CAW    CAK    HAK     120.000    3.000
 1AU      CAW    CAK    CAH     120.000    3.000
 1AU      HAK    CAK    CAH     120.000    3.000
 1AU      CAK    CAH    HAH     120.000    3.000
 1AU      CAK    CAH    CAJ     120.000    3.000
 1AU      HAH    CAH    CAJ     120.000    3.000
 1AU      CAH    CAJ    HAJ     120.000    3.000
 1AU      CAH    CAJ    CAV     120.000    3.000
 1AU      HAJ    CAJ    CAV     120.000    3.000
 1AU      CAJ    CAV    NAD     120.000    3.000
 1AU      CAJ    CAV    CAP     120.000    3.000
 1AU      NAD    CAV    CAP     120.000    3.000
 1AU      CAV    NAD    HNAA    120.000    3.000
 1AU      CAV    NAD    HNAD    120.000    3.000
 1AU      HNAA   NAD    HNAD    120.000    3.000
 1AU      CAV    CAP    HAP     120.000    3.000
 1AU      CAV    CAP    CAW     120.000    3.000
 1AU      HAP    CAP    CAW     120.000    3.000
 1AU      NBC    NAR    CAY     108.000    3.000
 1AU      NAR    CAY    CBD     108.000    3.000
 1AU      NAR    CAY    CAQ     108.000    3.000
 1AU      CBD    CAY    CAQ     108.000    3.000
 1AU      CAY    CBD    CAA     109.470    3.000
 1AU      CAY    CBD    CAC     109.470    3.000
 1AU      CAY    CBD    CAB     109.470    3.000
 1AU      CAA    CBD    CAC     111.000    3.000
 1AU      CAA    CBD    CAB     111.000    3.000
 1AU      CAC    CBD    CAB     111.000    3.000
 1AU      CBD    CAA    HAAB    109.470    3.000
 1AU      CBD    CAA    HAAA    109.470    3.000
 1AU      CBD    CAA    HAA     109.470    3.000
 1AU      HAAB   CAA    HAAA    109.470    3.000
 1AU      HAAB   CAA    HAA     109.470    3.000
 1AU      HAAA   CAA    HAA     109.470    3.000
 1AU      CBD    CAC    HACB    109.470    3.000
 1AU      CBD    CAC    HACA    109.470    3.000
 1AU      CBD    CAC    HAC     109.470    3.000
 1AU      HACB   CAC    HACA    109.470    3.000
 1AU      HACB   CAC    HAC     109.470    3.000
 1AU      HACA   CAC    HAC     109.470    3.000
 1AU      CBD    CAB    HABB    109.470    3.000
 1AU      CBD    CAB    HABA    109.470    3.000
 1AU      CBD    CAB    HAB     109.470    3.000
 1AU      HABB   CAB    HABA    109.470    3.000
 1AU      HABB   CAB    HAB     109.470    3.000
 1AU      HABA   CAB    HAB     109.470    3.000
 1AU      CAY    CAQ    HAQ     126.000    3.000
 1AU      CAY    CAQ    CAZ     108.000    3.000
 1AU      HAQ    CAQ    CAZ     126.000    3.000
 1AU      CAU    NAS    HNAS    120.000    3.000
 1AU      CAU    NAS    CAX     120.000    3.000
 1AU      HNAS   NAS    CAX     120.000    3.000
 1AU      NAS    CAX    CBB     120.000    3.000
 1AU      NAS    CAX    CAL     120.000    3.000
 1AU      CBB    CAX    CAL     120.000    3.000
 1AU      CAX    CBB    CAO     120.000    3.000
 1AU      CAX    CBB    CBA     120.000    3.000
 1AU      CAO    CBB    CBA     120.000    3.000
 1AU      CAX    CAL    HAL     120.000    3.000
 1AU      CAX    CAL    CAI     120.000    3.000
 1AU      HAL    CAL    CAI     120.000    3.000
 1AU      CAL    CAI    HAI     120.000    3.000
 1AU      CAL    CAI    CAN     120.000    3.000
 1AU      HAI    CAI    CAN     120.000    3.000
 1AU      CAI    CAN    HAN     120.000    3.000
 1AU      CAI    CAN    CBA     120.000    3.000
 1AU      HAN    CAN    CBA     120.000    3.000
 1AU      CAN    CBA    CAM     120.000    3.000
 1AU      CAN    CBA    CBB     120.000    3.000
 1AU      CAM    CBA    CBB     120.000    3.000
 1AU      CBA    CAM    HAM     120.000    3.000
 1AU      CBA    CAM    CAF     120.000    3.000
 1AU      HAM    CAM    CAF     120.000    3.000
 1AU      CAM    CAF    HAF     120.000    3.000
 1AU      CAM    CAF    CAG     120.000    3.000
 1AU      HAF    CAF    CAG     120.000    3.000
 1AU      CAF    CAG    HAG     120.000    3.000
 1AU      CAF    CAG    CAO     120.000    3.000
 1AU      HAG    CAG    CAO     120.000    3.000
 1AU      CAG    CAO    HAO     120.000    3.000
 1AU      CAG    CAO    CBB     120.000    3.000
 1AU      HAO    CAO    CBB     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
 1AU      CONST_1  OAE    CAU    NAT    CAZ        0.000    0.000   0
 1AU      var_1    CAU    NAT    CAZ    NBC      179.967   20.000   1
 1AU      CONST_2  NAT    CAZ    CAQ    CAY      180.000    0.000   0
 1AU      CONST_3  NAT    CAZ    NBC    NAR      180.000    0.000   0
 1AU      var_2    CAZ    NBC    CAW    CAK      -34.977   20.000   1
 1AU      CONST_4  NBC    CAW    CAP    CAV      180.000    0.000   0
 1AU      CONST_5  NBC    CAW    CAK    CAH      180.000    0.000   0
 1AU      CONST_6  CAW    CAK    CAH    CAJ        0.000    0.000   0
 1AU      CONST_7  CAK    CAH    CAJ    CAV        0.000    0.000   0
 1AU      CONST_8  CAH    CAJ    CAV    CAP        0.000    0.000   0
 1AU      CONST_9  CAJ    CAV    NAD    HNAD    -179.941    0.000   0
 1AU      CONST_10 CAJ    CAV    CAP    CAW        0.000    0.000   0
 1AU      CONST_11 CAZ    NBC    NAR    CAY        0.000    0.000   0
 1AU      CONST_12 NBC    NAR    CAY    CAQ        0.000    0.000   0
 1AU      var_3    NAR    CAY    CBD    CAB       15.051   20.000   1
 1AU      var_4    CAY    CBD    CAA    HAA       59.961   20.000   1
 1AU      var_5    CAY    CBD    CAC    HAC       60.006   20.000   1
 1AU      var_6    CAY    CBD    CAB    HAB       59.972   20.000   1
 1AU      CONST_13 NAR    CAY    CAQ    CAZ        0.000    0.000   0
 1AU      CONST_14 OAE    CAU    NAS    CAX        0.000    0.000   0
 1AU      var_7    CAU    NAS    CAX    CAL       24.940   20.000   1
 1AU      CONST_15 NAS    CAX    CBB    CAO        0.000    0.000   0
 1AU      CONST_16 CAX    CBB    CAO    CAG      180.000    0.000   0
 1AU      CONST_17 CAX    CBB    CBA    CAN        0.000    0.000   0
 1AU      CONST_18 NAS    CAX    CAL    CAI      180.000    0.000   0
 1AU      CONST_19 CAX    CAL    CAI    CAN        0.000    0.000   0
 1AU      CONST_20 CAL    CAI    CAN    CBA        0.000    0.000   0
 1AU      CONST_21 CAI    CAN    CBA    CAM      180.000    0.000   0
 1AU      CONST_22 CAN    CBA    CAM    CAF      180.000    0.000   0
 1AU      CONST_23 CBA    CAM    CAF    CAG        0.000    0.000   0
 1AU      CONST_24 CAM    CAF    CAG    CAO        0.000    0.000   0
 1AU      CONST_25 CAF    CAG    CAO    CBB        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
 1AU      chir_01  CBD    CAY    CAB    CAC       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
 1AU      plan-1    CBB       0.020
 1AU      plan-1    CAO       0.020
 1AU      plan-1    CBA       0.020
 1AU      plan-1    CAX       0.020
 1AU      plan-1    CAN       0.020
 1AU      plan-1    CAI       0.020
 1AU      plan-1    CAL       0.020
 1AU      plan-1    CAG       0.020
 1AU      plan-1    HAO       0.020
 1AU      plan-1    CAF       0.020
 1AU      plan-1    CAM       0.020
 1AU      plan-1    HAG       0.020
 1AU      plan-1    HAF       0.020
 1AU      plan-1    HAM       0.020
 1AU      plan-1    HAN       0.020
 1AU      plan-1    HAI       0.020
 1AU      plan-1    HAL       0.020
 1AU      plan-1    NAS       0.020
 1AU      plan-1    HNAS      0.020
 1AU      plan-2    NAS       0.020
 1AU      plan-2    CAX       0.020
 1AU      plan-2    CAU       0.020
 1AU      plan-2    HNAS      0.020
 1AU      plan-3    CAU       0.020
 1AU      plan-3    NAS       0.020
 1AU      plan-3    OAE       0.020
 1AU      plan-3    NAT       0.020
 1AU      plan-3    HNAS      0.020
 1AU      plan-3    HNAT      0.020
 1AU      plan-4    NAT       0.020
 1AU      plan-4    CAU       0.020
 1AU      plan-4    CAZ       0.020
 1AU      plan-4    HNAT      0.020
 1AU      plan-5    CAZ       0.020
 1AU      plan-5    NAT       0.020
 1AU      plan-5    CAQ       0.020
 1AU      plan-5    NBC       0.020
 1AU      plan-5    CAY       0.020
 1AU      plan-5    NAR       0.020
 1AU      plan-5    HAQ       0.020
 1AU      plan-5    CBD       0.020
 1AU      plan-5    CAW       0.020
 1AU      plan-5    HNAT      0.020
 1AU      plan-6    CAW       0.020
 1AU      plan-6    NBC       0.020
 1AU      plan-6    CAP       0.020
 1AU      plan-6    CAK       0.020
 1AU      plan-6    CAH       0.020
 1AU      plan-6    CAJ       0.020
 1AU      plan-6    CAV       0.020
 1AU      plan-6    HAP       0.020
 1AU      plan-6    HAK       0.020
 1AU      plan-6    HAH       0.020
 1AU      plan-6    HAJ       0.020
 1AU      plan-6    NAD       0.020
 1AU      plan-6    HNAA      0.020
 1AU      plan-6    HNAD      0.020
 1AU      plan-7    NAD       0.020
 1AU      plan-7    CAV       0.020
 1AU      plan-7    HNAD      0.020
 1AU      plan-7    HNAA      0.020
# ------------------------------------------------------
