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
ANW      ANW '2-amino-7-(1-methylethyl)-5-oxo-5H-c' non-polymer        35  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ANW
#
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
 ANW           OAV    O    OC       -0.500      0.000    0.000    0.000
 ANW           CAR    C    C         0.000     -0.528   -1.130   -0.102
 ANW           OAU    O    OC       -0.500      0.185   -2.136   -0.313
 ANW           CAN    C    CR6       0.000     -1.987   -1.275    0.028
 ANW           CAM    C    CR6       0.000     -2.583   -2.553    0.041
 ANW           NAB    N    NH2       0.000     -1.788   -3.671   -0.076
 ANW           HNAA   H    H         0.000     -0.794   -3.578   -0.257
 ANW           HNAB   H    H         0.000     -2.189   -4.598    0.018
 ANW           NAA    N    NRD6      0.000     -3.892   -2.697    0.163
 ANW           CAO    C    CR16      0.000     -2.807   -0.148    0.141
 ANW           HAO    H    H         0.000     -2.388    0.850    0.134
 ANW           CAP    C    CR66      0.000     -4.179   -0.351    0.262
 ANW           CAQ    C    CR6       0.000     -5.111    0.789    0.368
 ANW           OAT    O    O         0.000     -4.723    1.923    0.584
 ANW           CAH    C    CR66      0.000     -6.545    0.468    0.197
 ANW           CAG    C    CR16      0.000     -7.489    1.475    0.008
 ANW           HAG    H    H         0.000     -7.184    2.514   -0.005
 ANW           CAL    C    CR66      0.000     -4.708   -1.657    0.278
 ANW           OAS    O    O2        0.000     -6.031   -1.862    0.416
 ANW           CAI    C    CR66      0.000     -6.932   -0.880    0.219
 ANW           CAJ    C    CR16      0.000     -8.277   -1.196    0.041
 ANW           HAJ    H    H         0.000     -8.595   -2.231    0.052
 ANW           CAK    C    CR16      0.000     -9.204   -0.192   -0.147
 ANW           HAK    H    H         0.000    -10.247   -0.447   -0.285
 ANW           CAF    C    CR6       0.000     -8.815    1.139   -0.163
 ANW           CAD    C    CH1       0.000     -9.845    2.220   -0.368
 ANW           HAD    H    H         0.000     -9.353    3.202   -0.350
 ANW           CAE    C    CH3       0.000    -10.886    2.151    0.750
 ANW           HAEB   H    H         0.000    -10.411    2.290    1.687
 ANW           HAEA   H    H         0.000    -11.611    2.911    0.607
 ANW           HAE    H    H         0.000    -11.362    1.204    0.734
 ANW           CAC    C    CH3       0.000    -10.534    2.019   -1.720
 ANW           HACB   H    H         0.000     -9.814    2.066   -2.495
 ANW           HACA   H    H         0.000    -11.009    1.072   -1.738
 ANW           HAC    H    H         0.000    -11.258    2.779   -1.865
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
 ANW      OAV    n/a    CAR    START
 ANW      CAR    OAV    CAN    .
 ANW      OAU    CAR    .      .
 ANW      CAN    CAR    CAO    .
 ANW      CAM    CAN    NAA    .
 ANW      NAB    CAM    HNAB   .
 ANW      HNAA   NAB    .      .
 ANW      HNAB   NAB    .      .
 ANW      NAA    CAM    .      .
 ANW      CAO    CAN    CAP    .
 ANW      HAO    CAO    .      .
 ANW      CAP    CAO    CAL    .
 ANW      CAQ    CAP    CAH    .
 ANW      OAT    CAQ    .      .
 ANW      CAH    CAQ    CAG    .
 ANW      CAG    CAH    HAG    .
 ANW      HAG    CAG    .      .
 ANW      CAL    CAP    OAS    .
 ANW      OAS    CAL    CAI    .
 ANW      CAI    OAS    CAJ    .
 ANW      CAJ    CAI    CAK    .
 ANW      HAJ    CAJ    .      .
 ANW      CAK    CAJ    CAF    .
 ANW      HAK    CAK    .      .
 ANW      CAF    CAK    CAD    .
 ANW      CAD    CAF    CAC    .
 ANW      HAD    CAD    .      .
 ANW      CAE    CAD    HAE    .
 ANW      HAEB   CAE    .      .
 ANW      HAEA   CAE    .      .
 ANW      HAE    CAE    .      .
 ANW      CAC    CAD    HAC    .
 ANW      HACB   CAC    .      .
 ANW      HACA   CAC    .      .
 ANW      HAC    CAC    .      END
 ANW      NAA    CAL    .    ADD
 ANW      CAF    CAG    .    ADD
 ANW      CAH    CAI    .    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
 ANW      NAA    CAL       double      1.350    0.020
 ANW      NAA    CAM       single      1.350    0.020
 ANW      NAB    CAM       single      1.355    0.020
 ANW      CAC    CAD       single      1.524    0.020
 ANW      CAE    CAD       single      1.524    0.020
 ANW      CAD    CAF       single      1.480    0.020
 ANW      CAF    CAG       double      1.390    0.020
 ANW      CAF    CAK       single      1.390    0.020
 ANW      CAG    CAH       single      1.390    0.020
 ANW      CAH    CAI       double      1.490    0.020
 ANW      CAH    CAQ       single      1.490    0.020
 ANW      CAJ    CAI       single      1.390    0.020
 ANW      CAI    OAS       single      1.370    0.020
 ANW      CAK    CAJ       double      1.390    0.020
 ANW      CAL    CAP       single      1.490    0.020
 ANW      OAS    CAL       single      1.370    0.020
 ANW      CAM    CAN       double      1.487    0.020
 ANW      CAO    CAN       single      1.390    0.020
 ANW      CAN    CAR       single      1.500    0.020
 ANW      CAP    CAO       double      1.390    0.020
 ANW      CAQ    CAP       single      1.490    0.020
 ANW      OAT    CAQ       double      1.250    0.020
 ANW      OAU    CAR       deloc       1.250    0.020
 ANW      CAR    OAV       deloc       1.250    0.020
 ANW      HNAB   NAB       single      1.010    0.020
 ANW      HNAA   NAB       single      1.010    0.020
 ANW      HAC    CAC       single      1.059    0.020
 ANW      HACA   CAC       single      1.059    0.020
 ANW      HACB   CAC       single      1.059    0.020
 ANW      HAD    CAD       single      1.099    0.020
 ANW      HAE    CAE       single      1.059    0.020
 ANW      HAEA   CAE       single      1.059    0.020
 ANW      HAEB   CAE       single      1.059    0.020
 ANW      HAG    CAG       single      1.083    0.020
 ANW      HAJ    CAJ       single      1.083    0.020
 ANW      HAK    CAK       single      1.083    0.020
 ANW      HAO    CAO       single      1.083    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
 ANW      OAV    CAR    OAU     123.000    3.000
 ANW      OAV    CAR    CAN     120.000    3.000
 ANW      OAU    CAR    CAN     120.000    3.000
 ANW      CAR    CAN    CAM     120.000    3.000
 ANW      CAR    CAN    CAO     120.000    3.000
 ANW      CAM    CAN    CAO     120.000    3.000
 ANW      CAN    CAM    NAB     120.000    3.000
 ANW      CAN    CAM    NAA     120.000    3.000
 ANW      NAB    CAM    NAA     120.000    3.000
 ANW      CAM    NAB    HNAA    120.000    3.000
 ANW      CAM    NAB    HNAB    120.000    3.000
 ANW      HNAA   NAB    HNAB    120.000    3.000
 ANW      CAM    NAA    CAL     120.000    3.000
 ANW      CAN    CAO    HAO     120.000    3.000
 ANW      CAN    CAO    CAP     120.000    3.000
 ANW      HAO    CAO    CAP     120.000    3.000
 ANW      CAO    CAP    CAQ     120.000    3.000
 ANW      CAO    CAP    CAL     120.000    3.000
 ANW      CAQ    CAP    CAL     120.000    3.000
 ANW      CAP    CAQ    OAT     120.000    3.000
 ANW      CAP    CAQ    CAH     120.000    3.000
 ANW      OAT    CAQ    CAH     120.000    3.000
 ANW      CAQ    CAH    CAG     120.000    3.000
 ANW      CAQ    CAH    CAI     120.000    3.000
 ANW      CAG    CAH    CAI     120.000    3.000
 ANW      CAH    CAG    HAG     120.000    3.000
 ANW      CAH    CAG    CAF     120.000    3.000
 ANW      HAG    CAG    CAF     120.000    3.000
 ANW      CAP    CAL    OAS     120.000    3.000
 ANW      CAP    CAL    NAA     120.000    3.000
 ANW      OAS    CAL    NAA     120.000    3.000
 ANW      CAL    OAS    CAI     120.000    3.000
 ANW      OAS    CAI    CAJ     120.000    3.000
 ANW      OAS    CAI    CAH     120.000    3.000
 ANW      CAJ    CAI    CAH     120.000    3.000
 ANW      CAI    CAJ    HAJ     120.000    3.000
 ANW      CAI    CAJ    CAK     120.000    3.000
 ANW      HAJ    CAJ    CAK     120.000    3.000
 ANW      CAJ    CAK    HAK     120.000    3.000
 ANW      CAJ    CAK    CAF     120.000    3.000
 ANW      HAK    CAK    CAF     120.000    3.000
 ANW      CAK    CAF    CAD     120.000    3.000
 ANW      CAK    CAF    CAG     120.000    3.000
 ANW      CAD    CAF    CAG     120.000    3.000
 ANW      CAF    CAD    HAD     109.470    3.000
 ANW      CAF    CAD    CAE     109.470    3.000
 ANW      CAF    CAD    CAC     109.470    3.000
 ANW      HAD    CAD    CAE     108.340    3.000
 ANW      HAD    CAD    CAC     108.340    3.000
 ANW      CAE    CAD    CAC     111.000    3.000
 ANW      CAD    CAE    HAEB    109.470    3.000
 ANW      CAD    CAE    HAEA    109.470    3.000
 ANW      CAD    CAE    HAE     109.470    3.000
 ANW      HAEB   CAE    HAEA    109.470    3.000
 ANW      HAEB   CAE    HAE     109.470    3.000
 ANW      HAEA   CAE    HAE     109.470    3.000
 ANW      CAD    CAC    HACB    109.470    3.000
 ANW      CAD    CAC    HACA    109.470    3.000
 ANW      CAD    CAC    HAC     109.470    3.000
 ANW      HACB   CAC    HACA    109.470    3.000
 ANW      HACB   CAC    HAC     109.470    3.000
 ANW      HACA   CAC    HAC     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
 ANW      var_1    OAV    CAR    CAN    CAO        5.982   20.000   1
 ANW      CONST_1  CAR    CAN    CAM    NAA      180.000    0.000   0
 ANW      CONST_2  CAN    CAM    NAB    HNAB     174.310    0.000   0
 ANW      CONST_3  CAN    CAM    NAA    CAL        0.000    0.000   0
 ANW      CONST_4  CAM    NAA    CAL    CAP        0.000    0.000   0
 ANW      CONST_5  CAR    CAN    CAO    CAP      180.000    0.000   0
 ANW      CONST_6  CAN    CAO    CAP    CAL        0.000    0.000   0
 ANW      CONST_7  CAO    CAP    CAQ    CAH      180.000    0.000   0
 ANW      CONST_8  CAP    CAQ    CAH    CAG      180.000    0.000   0
 ANW      CONST_9  CAQ    CAH    CAI    OAS        0.000    0.000   0
 ANW      CONST_10 CAQ    CAH    CAG    CAF      180.000    0.000   0
 ANW      CONST_11 CAO    CAP    CAL    OAS      180.000    0.000   0
 ANW      CONST_12 CAP    CAL    OAS    CAI       30.000    0.000   0
 ANW      CONST_13 CAL    OAS    CAI    CAJ      150.000    0.000   0
 ANW      CONST_14 OAS    CAI    CAJ    CAK      180.000    0.000   0
 ANW      CONST_15 CAI    CAJ    CAK    CAF        0.000    0.000   0
 ANW      CONST_16 CAJ    CAK    CAF    CAD      180.000    0.000   0
 ANW      CONST_17 CAK    CAF    CAG    CAH        0.000    0.000   0
 ANW      var_2    CAK    CAF    CAD    CAC      -60.032   20.000   1
 ANW      var_3    CAF    CAD    CAE    HAE      -60.006   20.000   3
 ANW      var_4    CAF    CAD    CAC    HAC     -179.972   20.000   3
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
 ANW      chir_01  CAD    CAC    CAE    CAF       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
 ANW      plan-1    NAA       0.020
 ANW      plan-1    CAL       0.020
 ANW      plan-1    CAM       0.020
 ANW      plan-1    CAN       0.020
 ANW      plan-1    CAO       0.020
 ANW      plan-1    CAP       0.020
 ANW      plan-1    OAS       0.020
 ANW      plan-1    NAB       0.020
 ANW      plan-1    CAR       0.020
 ANW      plan-1    HAO       0.020
 ANW      plan-1    CAQ       0.020
 ANW      plan-1    CAH       0.020
 ANW      plan-1    OAT       0.020
 ANW      plan-1    CAI       0.020
 ANW      plan-1    CAF       0.020
 ANW      plan-1    CAD       0.020
 ANW      plan-1    CAG       0.020
 ANW      plan-1    CAK       0.020
 ANW      plan-1    CAJ       0.020
 ANW      plan-1    HAG       0.020
 ANW      plan-1    HAJ       0.020
 ANW      plan-1    HAK       0.020
 ANW      plan-1    HNAA      0.020
 ANW      plan-1    HNAB      0.020
 ANW      plan-2    NAB       0.020
 ANW      plan-2    CAM       0.020
 ANW      plan-2    HNAB      0.020
 ANW      plan-2    HNAA      0.020
 ANW      plan-3    CAR       0.020
 ANW      plan-3    CAN       0.020
 ANW      plan-3    OAU       0.020
 ANW      plan-3    OAV       0.020
# ------------------------------------------------------
