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
1AW      1AW '1-[1-(3-aminophenyl)-3-tert-butyl-1H' non-polymer        49  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_1AW
#
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
 1AW           OAE    O    O         0.000      0.000    0.000    0.000
 1AW           CAU    C    C         0.000     -0.597    1.057    0.065
 1AW           NAS    N    NH1       0.000      0.090    2.218    0.089
 1AW           HNAS   H    H         0.000     -0.401    3.092    0.214
 1AW           CAX    C    CR6       0.000      1.481    2.211   -0.059
 1AW           CAL    C    CR16      0.000      2.113    3.245   -0.737
 1AW           HAL    H    H         0.000      1.529    4.058   -1.152
 1AW           CAI    C    CR16      0.000      3.487    3.236   -0.882
 1AW           HAI    H    H         0.000      3.980    4.040   -1.415
 1AW           CAN    C    CR16      0.000      4.233    2.201   -0.348
 1AW           HAN    H    H         0.000      5.310    2.196   -0.464
 1AW           CBA    C    CR16      0.000      3.606    1.173    0.333
 1AW           HBA    H    H         0.000      4.193    0.364    0.750
 1AW           CBB    C    CR16      0.000      2.234    1.177    0.481
 1AW           HBB    H    H         0.000      1.745    0.373    1.018
 1AW           NAT    N    NH1       0.000     -1.943    1.071    0.114
 1AW           HNAT   H    H         0.000     -2.438    1.949    0.169
 1AW           CAZ    C    CR5       0.000     -2.653   -0.130    0.090
 1AW           NBC    N    NR5       0.000     -4.007   -0.267    0.132
 1AW           NAR    N    NRD5      0.000     -4.300   -1.635    0.083
 1AW           CAY    C    CR5       0.000     -3.173   -2.298    0.022
 1AW           CBD    C    CT        0.000     -3.036   -3.797   -0.041
 1AW           CAA    C    CH3       0.000     -4.388   -4.419   -0.397
 1AW           HAAB   H    H         0.000     -4.292   -5.473   -0.441
 1AW           HAAA   H    H         0.000     -5.102   -4.161    0.341
 1AW           HAA    H    H         0.000     -4.708   -4.055   -1.339
 1AW           CAC    C    CH3       0.000     -2.575   -4.324    1.320
 1AW           HACB   H    H         0.000     -2.478   -5.378    1.277
 1AW           HACA   H    H         0.000     -1.638   -3.895    1.568
 1AW           HAC    H    H         0.000     -3.287   -4.066    2.060
 1AW           CAB    C    CH3       0.000     -2.006   -4.171   -1.109
 1AW           HABB   H    H         0.000     -1.908   -5.225   -1.153
 1AW           HABA   H    H         0.000     -2.324   -3.806   -2.051
 1AW           HAB    H    H         0.000     -1.069   -3.741   -0.863
 1AW           CAQ    C    CR15      0.000     -2.119   -1.381    0.024
 1AW           HAQ    H    H         0.000     -1.064   -1.622   -0.018
 1AW           CAW    C    CR6       0.000     -4.939    0.776    0.210
 1AW           CAK    C    CR16      0.000     -4.644    1.921    0.939
 1AW           HAK    H    H         0.000     -3.691    2.007    1.448
 1AW           CAH    C    CR16      0.000     -5.563    2.950    1.016
 1AW           HAH    H    H         0.000     -5.329    3.842    1.584
 1AW           CAJ    C    CR16      0.000     -6.779    2.843    0.370
 1AW           HAJ    H    H         0.000     -7.495    3.653    0.429
 1AW           CAV    C    CR6       0.000     -7.084    1.698   -0.356
 1AW           NAD    N    NH2       0.000     -8.315    1.588   -1.005
 1AW           HNAA   H    H         0.000     -8.999    2.340   -0.955
 1AW           HNAD   H    H         0.000     -8.550    0.754   -1.539
 1AW           CAP    C    CR16      0.000     -6.162    0.664   -0.436
 1AW           HAP    H    H         0.000     -6.397   -0.230   -1.001
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
 1AW      OAE    n/a    CAU    START
 1AW      CAU    OAE    NAT    .
 1AW      NAS    CAU    CAX    .
 1AW      HNAS   NAS    .      .
 1AW      CAX    NAS    CBB    .
 1AW      CAL    CAX    CAI    .
 1AW      HAL    CAL    .      .
 1AW      CAI    CAL    CAN    .
 1AW      HAI    CAI    .      .
 1AW      CAN    CAI    CBA    .
 1AW      HAN    CAN    .      .
 1AW      CBA    CAN    HBA    .
 1AW      HBA    CBA    .      .
 1AW      CBB    CAX    HBB    .
 1AW      HBB    CBB    .      .
 1AW      NAT    CAU    CAZ    .
 1AW      HNAT   NAT    .      .
 1AW      CAZ    NAT    NBC    .
 1AW      NBC    CAZ    CAW    .
 1AW      NAR    NBC    CAY    .
 1AW      CAY    NAR    CAQ    .
 1AW      CBD    CAY    CAB    .
 1AW      CAA    CBD    HAA    .
 1AW      HAAB   CAA    .      .
 1AW      HAAA   CAA    .      .
 1AW      HAA    CAA    .      .
 1AW      CAC    CBD    HAC    .
 1AW      HACB   CAC    .      .
 1AW      HACA   CAC    .      .
 1AW      HAC    CAC    .      .
 1AW      CAB    CBD    HAB    .
 1AW      HABB   CAB    .      .
 1AW      HABA   CAB    .      .
 1AW      HAB    CAB    .      .
 1AW      CAQ    CAY    HAQ    .
 1AW      HAQ    CAQ    .      .
 1AW      CAW    NBC    CAK    .
 1AW      CAK    CAW    CAH    .
 1AW      HAK    CAK    .      .
 1AW      CAH    CAK    CAJ    .
 1AW      HAH    CAH    .      .
 1AW      CAJ    CAH    CAV    .
 1AW      HAJ    CAJ    .      .
 1AW      CAV    CAJ    CAP    .
 1AW      NAD    CAV    HNAD   .
 1AW      HNAA   NAD    .      .
 1AW      HNAD   NAD    .      .
 1AW      CAP    CAV    HAP    .
 1AW      HAP    CAP    .      END
 1AW      CBB    CBA    .    ADD
 1AW      CAZ    CAQ    .    ADD
 1AW      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
 1AW      CBB    CAX       double      1.390    0.020
 1AW      CBB    CBA       single      1.390    0.020
 1AW      HBB    CBB       single      1.083    0.020
 1AW      CBA    CAN       double      1.390    0.020
 1AW      HBA    CBA       single      1.083    0.020
 1AW      CAN    CAI       single      1.390    0.020
 1AW      HAN    CAN       single      1.083    0.020
 1AW      CAI    CAL       double      1.390    0.020
 1AW      HAI    CAI       single      1.083    0.020
 1AW      CAL    CAX       single      1.390    0.020
 1AW      HAL    CAL       single      1.083    0.020
 1AW      CAX    NAS       single      1.350    0.020
 1AW      NAS    CAU       single      1.330    0.020
 1AW      HNAS   NAS       single      1.010    0.020
 1AW      CAU    OAE       double      1.220    0.020
 1AW      NAT    CAU       single      1.330    0.020
 1AW      CAZ    NAT       single      1.350    0.020
 1AW      HNAT   NAT       single      1.010    0.020
 1AW      CAZ    CAQ       double      1.387    0.020
 1AW      NBC    CAZ       single      1.337    0.020
 1AW      CAQ    CAY       single      1.387    0.020
 1AW      HAQ    CAQ       single      1.083    0.020
 1AW      CBD    CAY       single      1.500    0.020
 1AW      CAY    NAR       double      1.350    0.020
 1AW      CAB    CBD       single      1.524    0.020
 1AW      CAA    CBD       single      1.524    0.020
 1AW      CAC    CBD       single      1.524    0.020
 1AW      HAB    CAB       single      1.059    0.020
 1AW      HABA   CAB       single      1.059    0.020
 1AW      HABB   CAB       single      1.059    0.020
 1AW      HAC    CAC       single      1.059    0.020
 1AW      HACA   CAC       single      1.059    0.020
 1AW      HACB   CAC       single      1.059    0.020
 1AW      HAA    CAA       single      1.059    0.020
 1AW      HAAA   CAA       single      1.059    0.020
 1AW      HAAB   CAA       single      1.059    0.020
 1AW      NAR    NBC       single      1.402    0.020
 1AW      CAW    NBC       single      1.337    0.020
 1AW      CAK    CAW       double      1.390    0.020
 1AW      CAW    CAP       single      1.390    0.020
 1AW      CAP    CAV       double      1.390    0.020
 1AW      HAP    CAP       single      1.083    0.020
 1AW      CAH    CAK       single      1.390    0.020
 1AW      HAK    CAK       single      1.083    0.020
 1AW      CAJ    CAH       double      1.390    0.020
 1AW      HAH    CAH       single      1.083    0.020
 1AW      CAV    CAJ       single      1.390    0.020
 1AW      HAJ    CAJ       single      1.083    0.020
 1AW      NAD    CAV       single      1.355    0.020
 1AW      HNAD   NAD       single      1.010    0.020
 1AW      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
 1AW      OAE    CAU    NAS     123.000    3.000
 1AW      OAE    CAU    NAT     123.000    3.000
 1AW      NAS    CAU    NAT     120.000    3.000
 1AW      CAU    NAS    HNAS    120.000    3.000
 1AW      CAU    NAS    CAX     120.000    3.000
 1AW      HNAS   NAS    CAX     120.000    3.000
 1AW      NAS    CAX    CAL     120.000    3.000
 1AW      NAS    CAX    CBB     120.000    3.000
 1AW      CAL    CAX    CBB     120.000    3.000
 1AW      CAX    CAL    HAL     120.000    3.000
 1AW      CAX    CAL    CAI     120.000    3.000
 1AW      HAL    CAL    CAI     120.000    3.000
 1AW      CAL    CAI    HAI     120.000    3.000
 1AW      CAL    CAI    CAN     120.000    3.000
 1AW      HAI    CAI    CAN     120.000    3.000
 1AW      CAI    CAN    HAN     120.000    3.000
 1AW      CAI    CAN    CBA     120.000    3.000
 1AW      HAN    CAN    CBA     120.000    3.000
 1AW      CAN    CBA    HBA     120.000    3.000
 1AW      CAN    CBA    CBB     120.000    3.000
 1AW      HBA    CBA    CBB     120.000    3.000
 1AW      CAX    CBB    HBB     120.000    3.000
 1AW      CAX    CBB    CBA     120.000    3.000
 1AW      HBB    CBB    CBA     120.000    3.000
 1AW      CAU    NAT    HNAT    120.000    3.000
 1AW      CAU    NAT    CAZ     120.000    3.000
 1AW      HNAT   NAT    CAZ     120.000    3.000
 1AW      NAT    CAZ    NBC     108.000    3.000
 1AW      NAT    CAZ    CAQ     126.000    3.000
 1AW      NBC    CAZ    CAQ     108.000    3.000
 1AW      CAZ    NBC    NAR     108.000    3.000
 1AW      CAZ    NBC    CAW     108.000    3.000
 1AW      NAR    NBC    CAW     108.000    3.000
 1AW      NBC    NAR    CAY     108.000    3.000
 1AW      NAR    CAY    CBD     108.000    3.000
 1AW      NAR    CAY    CAQ     108.000    3.000
 1AW      CBD    CAY    CAQ     108.000    3.000
 1AW      CAY    CBD    CAA     109.470    3.000
 1AW      CAY    CBD    CAC     109.470    3.000
 1AW      CAY    CBD    CAB     109.470    3.000
 1AW      CAA    CBD    CAC     111.000    3.000
 1AW      CAA    CBD    CAB     111.000    3.000
 1AW      CAC    CBD    CAB     111.000    3.000
 1AW      CBD    CAA    HAAB    109.470    3.000
 1AW      CBD    CAA    HAAA    109.470    3.000
 1AW      CBD    CAA    HAA     109.470    3.000
 1AW      HAAB   CAA    HAAA    109.470    3.000
 1AW      HAAB   CAA    HAA     109.470    3.000
 1AW      HAAA   CAA    HAA     109.470    3.000
 1AW      CBD    CAC    HACB    109.470    3.000
 1AW      CBD    CAC    HACA    109.470    3.000
 1AW      CBD    CAC    HAC     109.470    3.000
 1AW      HACB   CAC    HACA    109.470    3.000
 1AW      HACB   CAC    HAC     109.470    3.000
 1AW      HACA   CAC    HAC     109.470    3.000
 1AW      CBD    CAB    HABB    109.470    3.000
 1AW      CBD    CAB    HABA    109.470    3.000
 1AW      CBD    CAB    HAB     109.470    3.000
 1AW      HABB   CAB    HABA    109.470    3.000
 1AW      HABB   CAB    HAB     109.470    3.000
 1AW      HABA   CAB    HAB     109.470    3.000
 1AW      CAY    CAQ    HAQ     126.000    3.000
 1AW      CAY    CAQ    CAZ     108.000    3.000
 1AW      HAQ    CAQ    CAZ     126.000    3.000
 1AW      NBC    CAW    CAK     132.000    3.000
 1AW      NBC    CAW    CAP     132.000    3.000
 1AW      CAK    CAW    CAP     120.000    3.000
 1AW      CAW    CAK    HAK     120.000    3.000
 1AW      CAW    CAK    CAH     120.000    3.000
 1AW      HAK    CAK    CAH     120.000    3.000
 1AW      CAK    CAH    HAH     120.000    3.000
 1AW      CAK    CAH    CAJ     120.000    3.000
 1AW      HAH    CAH    CAJ     120.000    3.000
 1AW      CAH    CAJ    HAJ     120.000    3.000
 1AW      CAH    CAJ    CAV     120.000    3.000
 1AW      HAJ    CAJ    CAV     120.000    3.000
 1AW      CAJ    CAV    NAD     120.000    3.000
 1AW      CAJ    CAV    CAP     120.000    3.000
 1AW      NAD    CAV    CAP     120.000    3.000
 1AW      CAV    NAD    HNAA    120.000    3.000
 1AW      CAV    NAD    HNAD    120.000    3.000
 1AW      HNAA   NAD    HNAD    120.000    3.000
 1AW      CAV    CAP    HAP     120.000    3.000
 1AW      CAV    CAP    CAW     120.000    3.000
 1AW      HAP    CAP    CAW     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
 1AW      CONST_1  OAE    CAU    NAS    CAX        0.000    0.000   0
 1AW      var_1    CAU    NAS    CAX    CBB      -35.640   20.000   1
 1AW      CONST_2  NAS    CAX    CAL    CAI      180.000    0.000   0
 1AW      CONST_3  CAX    CAL    CAI    CAN        0.000    0.000   0
 1AW      CONST_4  CAL    CAI    CAN    CBA        0.000    0.000   0
 1AW      CONST_5  CAI    CAN    CBA    CBB        0.000    0.000   0
 1AW      CONST_6  NAS    CAX    CBB    CBA      180.000    0.000   0
 1AW      CONST_7  CAX    CBB    CBA    CAN        0.000    0.000   0
 1AW      CONST_8  OAE    CAU    NAT    CAZ        0.000    0.000   0
 1AW      var_2    CAU    NAT    CAZ    NBC     -179.972   20.000   1
 1AW      CONST_9  NAT    CAZ    CAQ    CAY      180.000    0.000   0
 1AW      CONST_10 NAT    CAZ    NBC    CAW        0.000    0.000   0
 1AW      CONST_11 CAZ    NBC    NAR    CAY        0.000    0.000   0
 1AW      CONST_12 NBC    NAR    CAY    CAQ        0.000    0.000   0
 1AW      var_3    NAR    CAY    CBD    CAB      135.007   20.000   1
 1AW      var_4    CAY    CBD    CAA    HAA       60.010   20.000   1
 1AW      var_5    CAY    CBD    CAC    HAC       59.991   20.000   1
 1AW      var_6    CAY    CBD    CAB    HAB       59.999   20.000   1
 1AW      CONST_13 NAR    CAY    CAQ    CAZ        0.000    0.000   0
 1AW      var_7    CAZ    NBC    CAW    CAK      -34.985   20.000   1
 1AW      CONST_14 NBC    CAW    CAP    CAV      180.000    0.000   0
 1AW      CONST_15 NBC    CAW    CAK    CAH      180.000    0.000   0
 1AW      CONST_16 CAW    CAK    CAH    CAJ        0.000    0.000   0
 1AW      CONST_17 CAK    CAH    CAJ    CAV        0.000    0.000   0
 1AW      CONST_18 CAH    CAJ    CAV    CAP        0.000    0.000   0
 1AW      CONST_19 CAJ    CAV    NAD    HNAD    -179.961    0.000   0
 1AW      CONST_20 CAJ    CAV    CAP    CAW        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
 1AW      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
 1AW      plan-1    CBB       0.020
 1AW      plan-1    CBA       0.020
 1AW      plan-1    CAX       0.020
 1AW      plan-1    HBB       0.020
 1AW      plan-1    CAN       0.020
 1AW      plan-1    CAI       0.020
 1AW      plan-1    CAL       0.020
 1AW      plan-1    HBA       0.020
 1AW      plan-1    HAN       0.020
 1AW      plan-1    HAI       0.020
 1AW      plan-1    HAL       0.020
 1AW      plan-1    NAS       0.020
 1AW      plan-1    HNAS      0.020
 1AW      plan-2    NAS       0.020
 1AW      plan-2    CAX       0.020
 1AW      plan-2    CAU       0.020
 1AW      plan-2    HNAS      0.020
 1AW      plan-3    CAU       0.020
 1AW      plan-3    NAS       0.020
 1AW      plan-3    OAE       0.020
 1AW      plan-3    NAT       0.020
 1AW      plan-3    HNAS      0.020
 1AW      plan-3    HNAT      0.020
 1AW      plan-4    NAT       0.020
 1AW      plan-4    CAU       0.020
 1AW      plan-4    CAZ       0.020
 1AW      plan-4    HNAT      0.020
 1AW      plan-5    CAZ       0.020
 1AW      plan-5    NAT       0.020
 1AW      plan-5    CAQ       0.020
 1AW      plan-5    NBC       0.020
 1AW      plan-5    CAY       0.020
 1AW      plan-5    NAR       0.020
 1AW      plan-5    HAQ       0.020
 1AW      plan-5    CBD       0.020
 1AW      plan-5    CAW       0.020
 1AW      plan-5    HNAT      0.020
 1AW      plan-6    CAW       0.020
 1AW      plan-6    NBC       0.020
 1AW      plan-6    CAP       0.020
 1AW      plan-6    CAK       0.020
 1AW      plan-6    CAH       0.020
 1AW      plan-6    CAJ       0.020
 1AW      plan-6    CAV       0.020
 1AW      plan-6    HAP       0.020
 1AW      plan-6    HAK       0.020
 1AW      plan-6    HAH       0.020
 1AW      plan-6    HAJ       0.020
 1AW      plan-6    NAD       0.020
 1AW      plan-6    HNAA      0.020
 1AW      plan-6    HNAD      0.020
 1AW      plan-7    NAD       0.020
 1AW      plan-7    CAV       0.020
 1AW      plan-7    HNAD      0.020
 1AW      plan-7    HNAA      0.020
# ------------------------------------------------------
