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
WRG      WRG '"(2S)-2-[[(2S)-2-acetamido-5-[[N-(me' non-polymer        60  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WRG
#
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
 WRG           OAI    O    OC       -0.500      0.000    0.000    0.000
 WRG           CAY    C    C         0.000     -1.222    0.230   -0.139
 WRG           OAF    O    OC       -0.500     -1.675    1.370    0.104
 WRG           CBD    C    CH1       0.000     -2.148   -0.866   -0.602
 WRG           HBD    H    H         0.000     -2.115   -1.700    0.114
 WRG           CAR    C    CH2       0.000     -1.705   -1.360   -1.980
 WRG           HAR    H    H         0.000     -0.656   -1.663   -1.938
 WRG           HARA   H    H         0.000     -1.821   -0.556   -2.709
 WRG           CBB    C    CR6       0.000     -2.553   -2.537   -2.388
 WRG           CAM    C    CR16      0.000     -3.725   -2.333   -3.093
 WRG           HAM    H    H         0.000     -4.033   -1.328   -3.353
 WRG           CAK    C    CR16      0.000     -4.503   -3.412   -3.467
 WRG           HAK    H    H         0.000     -5.421   -3.252   -4.019
 WRG           CAJ    C    CR16      0.000     -4.110   -4.696   -3.137
 WRG           HAJ    H    H         0.000     -4.719   -5.541   -3.430
 WRG           CAL    C    CR16      0.000     -2.938   -4.899   -2.432
 WRG           HAL    H    H         0.000     -2.631   -5.904   -2.170
 WRG           CAN    C    CR16      0.000     -2.157   -3.820   -2.062
 WRG           HAN    H    H         0.000     -1.235   -3.981   -1.517
 WRG           NBE    N    N         0.000     -3.515   -0.347   -0.684
 WRG           CAC    C    CH3       0.000     -3.821    0.774   -1.577
 WRG           HACB   H    H         0.000     -3.166    0.753   -2.410
 WRG           HACA   H    H         0.000     -4.822    0.696   -1.914
 WRG           HAC    H    H         0.000     -3.696    1.688   -1.055
 WRG           C      C    C         0.000     -4.493   -0.901    0.060
 WRG           O      O    O         0.000     -4.240   -1.830    0.799
 WRG           CA     C    CH1       0.000     -5.899   -0.368   -0.025
 WRG           HA     H    H         0.000     -6.137   -0.127   -1.071
 WRG           N      N    NH1       0.000     -6.836   -1.380    0.469
 WRG           HN     H    H         0.000     -7.558   -1.739   -0.140
 WRG           CAW    C    C         0.000     -6.735   -1.832    1.735
 WRG           CAB    C    CH3       0.000     -7.699   -2.872    2.242
 WRG           HABB   H    H         0.000     -7.841   -2.746    3.285
 WRG           HABA   H    H         0.000     -8.629   -2.767    1.745
 WRG           HAB    H    H         0.000     -7.307   -3.839    2.056
 WRG           OAE    O    O         0.000     -5.869   -1.399    2.465
 WRG           CB     C    CH2       0.000     -6.017    0.896    0.828
 WRG           HB     H    H         0.000     -5.258    1.617    0.518
 WRG           HBA    H    H         0.000     -5.867    0.641    1.879
 WRG           CG     C    CH2       0.000     -7.408    1.508    0.644
 WRG           HG     H    H         0.000     -8.166    0.785    0.953
 WRG           HGA    H    H         0.000     -7.556    1.762   -0.408
 WRG           CD     C    CH2       0.000     -7.527    2.772    1.498
 WRG           HD     H    H         0.000     -6.767    3.493    1.188
 WRG           HDA    H    H         0.000     -7.377    2.517    2.549
 WRG           NE     N    NH1       0.000     -8.858    3.357    1.321
 WRG           HNE    H    H         0.000     -9.526    2.916    0.705
 WRG           CZ     C    C         0.000     -9.199    4.507    1.993
 WRG           NH1    N    N         0.000     -8.337    5.076    2.787
 WRG           HNH1   H    H         0.000     -7.460    4.702    2.912
 WRG           NH2    N    NH1       0.000    -10.453    5.059    1.826
 WRG           HNH2   H    H         0.000    -11.121    4.617    1.211
 WRG           CAZ    C    C         0.000    -10.786    6.186    2.485
 WRG           OAG    O    O         0.000     -9.983    6.717    3.227
 WRG           NAS    N    NH1       0.000    -12.012    6.724    2.323
 WRG           HNAS   H    H         0.000    -12.680    6.282    1.708
 WRG           CAA    C    CH3       0.000    -12.374    7.950    3.040
 WRG           HAAB   H    H         0.000    -13.367    8.227    2.793
 WRG           HAAA   H    H         0.000    -12.306    7.786    4.085
 WRG           HAA    H    H         0.000    -11.714    8.732    2.765
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
 WRG      OAI    n/a    CAY    START
 WRG      CAY    OAI    CBD    .
 WRG      OAF    CAY    .      .
 WRG      CBD    CAY    NBE    .
 WRG      HBD    CBD    .      .
 WRG      CAR    CBD    CBB    .
 WRG      HAR    CAR    .      .
 WRG      HARA   CAR    .      .
 WRG      CBB    CAR    CAM    .
 WRG      CAM    CBB    CAK    .
 WRG      HAM    CAM    .      .
 WRG      CAK    CAM    CAJ    .
 WRG      HAK    CAK    .      .
 WRG      CAJ    CAK    CAL    .
 WRG      HAJ    CAJ    .      .
 WRG      CAL    CAJ    CAN    .
 WRG      HAL    CAL    .      .
 WRG      CAN    CAL    HAN    .
 WRG      HAN    CAN    .      .
 WRG      NBE    CBD    C      .
 WRG      CAC    NBE    HAC    .
 WRG      HACB   CAC    .      .
 WRG      HACA   CAC    .      .
 WRG      HAC    CAC    .      .
 WRG      C      NBE    CA     .
 WRG      O      C      .      .
 WRG      CA     C      CB     .
 WRG      HA     CA     .      .
 WRG      N      CA     CAW    .
 WRG      HN     N      .      .
 WRG      CAW    N      OAE    .
 WRG      CAB    CAW    HAB    .
 WRG      HABB   CAB    .      .
 WRG      HABA   CAB    .      .
 WRG      HAB    CAB    .      .
 WRG      OAE    CAW    .      .
 WRG      CB     CA     CG     .
 WRG      HB     CB     .      .
 WRG      HBA    CB     .      .
 WRG      CG     CB     CD     .
 WRG      HG     CG     .      .
 WRG      HGA    CG     .      .
 WRG      CD     CG     NE     .
 WRG      HD     CD     .      .
 WRG      HDA    CD     .      .
 WRG      NE     CD     CZ     .
 WRG      HNE    NE     .      .
 WRG      CZ     NE     NH2    .
 WRG      NH1    CZ     HNH1   .
 WRG      HNH1   NH1    .      .
 WRG      NH2    CZ     CAZ    .
 WRG      HNH2   NH2    .      .
 WRG      CAZ    NH2    NAS    .
 WRG      OAG    CAZ    .      .
 WRG      NAS    CAZ    CAA    .
 WRG      HNAS   NAS    .      .
 WRG      CAA    NAS    HAA    .
 WRG      HAAB   CAA    .      .
 WRG      HAAA   CAA    .      .
 WRG      HAA    CAA    .      END
 WRG      CBB    CAN    .    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
 WRG      CAA    NAS       single      1.450    0.020
 WRG      NAS    CAZ       single      1.330    0.020
 WRG      OAG    CAZ       double      1.220    0.020
 WRG      CAZ    NH2       single      1.330    0.020
 WRG      NH2    CZ        single      1.330    0.020
 WRG      NH1    CZ        double      1.260    0.020
 WRG      CZ     NE        single      1.330    0.020
 WRG      NE     CD        single      1.450    0.020
 WRG      CD     CG        single      1.524    0.020
 WRG      CG     CB        single      1.524    0.020
 WRG      CB     CA        single      1.524    0.020
 WRG      N      CA        single      1.450    0.020
 WRG      CA     C         single      1.500    0.020
 WRG      CAW    N         single      1.330    0.020
 WRG      CAB    CAW       single      1.500    0.020
 WRG      OAE    CAW       double      1.220    0.020
 WRG      O      C         double      1.220    0.020
 WRG      C      NBE       single      1.330    0.020
 WRG      CAC    NBE       single      1.455    0.020
 WRG      NBE    CBD       single      1.455    0.020
 WRG      CBD    CAY       single      1.500    0.020
 WRG      CAR    CBD       single      1.524    0.020
 WRG      CAY    OAI       deloc       1.250    0.020
 WRG      OAF    CAY       deloc       1.250    0.020
 WRG      CBB    CAR       single      1.511    0.020
 WRG      CAM    CBB       double      1.390    0.020
 WRG      CBB    CAN       single      1.390    0.020
 WRG      CAK    CAM       single      1.390    0.020
 WRG      CAJ    CAK       double      1.390    0.020
 WRG      CAL    CAJ       single      1.390    0.020
 WRG      CAN    CAL       double      1.390    0.020
 WRG      HAA    CAA       single      1.059    0.020
 WRG      HAAA   CAA       single      1.059    0.020
 WRG      HAAB   CAA       single      1.059    0.020
 WRG      HNAS   NAS       single      1.010    0.020
 WRG      HNH2   NH2       single      1.010    0.020
 WRG      HNH1   NH1       single      0.954    0.020
 WRG      HNE    NE        single      1.010    0.020
 WRG      HD     CD        single      1.092    0.020
 WRG      HDA    CD        single      1.092    0.020
 WRG      HG     CG        single      1.092    0.020
 WRG      HGA    CG        single      1.092    0.020
 WRG      HB     CB        single      1.092    0.020
 WRG      HBA    CB        single      1.092    0.020
 WRG      HA     CA        single      1.099    0.020
 WRG      HN     N         single      1.010    0.020
 WRG      HAB    CAB       single      1.059    0.020
 WRG      HABA   CAB       single      1.059    0.020
 WRG      HABB   CAB       single      1.059    0.020
 WRG      HAC    CAC       single      1.059    0.020
 WRG      HACA   CAC       single      1.059    0.020
 WRG      HACB   CAC       single      1.059    0.020
 WRG      HBD    CBD       single      1.099    0.020
 WRG      HAR    CAR       single      1.092    0.020
 WRG      HARA   CAR       single      1.092    0.020
 WRG      HAM    CAM       single      1.083    0.020
 WRG      HAK    CAK       single      1.083    0.020
 WRG      HAJ    CAJ       single      1.083    0.020
 WRG      HAL    CAL       single      1.083    0.020
 WRG      HAN    CAN       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
 WRG      OAI    CAY    OAF     123.000    3.000
 WRG      OAI    CAY    CBD     118.500    3.000
 WRG      OAF    CAY    CBD     118.500    3.000
 WRG      CAY    CBD    HBD     108.810    3.000
 WRG      CAY    CBD    CAR     109.470    3.000
 WRG      CAY    CBD    NBE     111.600    3.000
 WRG      HBD    CBD    CAR     108.340    3.000
 WRG      HBD    CBD    NBE     109.470    3.000
 WRG      CAR    CBD    NBE     105.000    3.000
 WRG      CBD    CAR    HAR     109.470    3.000
 WRG      CBD    CAR    HARA    109.470    3.000
 WRG      CBD    CAR    CBB     109.470    3.000
 WRG      HAR    CAR    HARA    107.900    3.000
 WRG      HAR    CAR    CBB     109.470    3.000
 WRG      HARA   CAR    CBB     109.470    3.000
 WRG      CAR    CBB    CAM     120.000    3.000
 WRG      CAR    CBB    CAN     120.000    3.000
 WRG      CAM    CBB    CAN     120.000    3.000
 WRG      CBB    CAM    HAM     120.000    3.000
 WRG      CBB    CAM    CAK     120.000    3.000
 WRG      HAM    CAM    CAK     120.000    3.000
 WRG      CAM    CAK    HAK     120.000    3.000
 WRG      CAM    CAK    CAJ     120.000    3.000
 WRG      HAK    CAK    CAJ     120.000    3.000
 WRG      CAK    CAJ    HAJ     120.000    3.000
 WRG      CAK    CAJ    CAL     120.000    3.000
 WRG      HAJ    CAJ    CAL     120.000    3.000
 WRG      CAJ    CAL    HAL     120.000    3.000
 WRG      CAJ    CAL    CAN     120.000    3.000
 WRG      HAL    CAL    CAN     120.000    3.000
 WRG      CAL    CAN    HAN     120.000    3.000
 WRG      CAL    CAN    CBB     120.000    3.000
 WRG      HAN    CAN    CBB     120.000    3.000
 WRG      CBD    NBE    CAC     120.000    3.000
 WRG      CBD    NBE    C       121.000    3.000
 WRG      CAC    NBE    C       127.000    3.000
 WRG      NBE    CAC    HACB    109.470    3.000
 WRG      NBE    CAC    HACA    109.470    3.000
 WRG      NBE    CAC    HAC     109.470    3.000
 WRG      HACB   CAC    HACA    109.470    3.000
 WRG      HACB   CAC    HAC     109.470    3.000
 WRG      HACA   CAC    HAC     109.470    3.000
 WRG      NBE    C      O       123.000    3.000
 WRG      NBE    C      CA      116.500    3.000
 WRG      O      C      CA      120.500    3.000
 WRG      C      CA     HA      108.810    3.000
 WRG      C      CA     N       111.600    3.000
 WRG      C      CA     CB      109.470    3.000
 WRG      HA     CA     N       108.550    3.000
 WRG      HA     CA     CB      108.340    3.000
 WRG      N      CA     CB      110.000    3.000
 WRG      CA     N      HN      118.500    3.000
 WRG      CA     N      CAW     121.500    3.000
 WRG      HN     N      CAW     120.000    3.000
 WRG      N      CAW    CAB     116.500    3.000
 WRG      N      CAW    OAE     123.000    3.000
 WRG      CAB    CAW    OAE     123.000    3.000
 WRG      CAW    CAB    HABB    109.470    3.000
 WRG      CAW    CAB    HABA    109.470    3.000
 WRG      CAW    CAB    HAB     109.470    3.000
 WRG      HABB   CAB    HABA    109.470    3.000
 WRG      HABB   CAB    HAB     109.470    3.000
 WRG      HABA   CAB    HAB     109.470    3.000
 WRG      CA     CB     HB      109.470    3.000
 WRG      CA     CB     HBA     109.470    3.000
 WRG      CA     CB     CG      111.000    3.000
 WRG      HB     CB     HBA     107.900    3.000
 WRG      HB     CB     CG      109.470    3.000
 WRG      HBA    CB     CG      109.470    3.000
 WRG      CB     CG     HG      109.470    3.000
 WRG      CB     CG     HGA     109.470    3.000
 WRG      CB     CG     CD      111.000    3.000
 WRG      HG     CG     HGA     107.900    3.000
 WRG      HG     CG     CD      109.470    3.000
 WRG      HGA    CG     CD      109.470    3.000
 WRG      CG     CD     HD      109.470    3.000
 WRG      CG     CD     HDA     109.470    3.000
 WRG      CG     CD     NE      112.000    3.000
 WRG      HD     CD     HDA     107.900    3.000
 WRG      HD     CD     NE      109.470    3.000
 WRG      HDA    CD     NE      109.470    3.000
 WRG      CD     NE     HNE     118.500    3.000
 WRG      CD     NE     CZ      121.500    3.000
 WRG      HNE    NE     CZ      120.000    3.000
 WRG      NE     CZ     NH1     120.000    3.000
 WRG      NE     CZ     NH2     120.000    3.000
 WRG      NH1    CZ     NH2     120.000    3.000
 WRG      CZ     NH1    HNH1    120.000    3.000
 WRG      CZ     NH2    HNH2    120.000    3.000
 WRG      CZ     NH2    CAZ     120.000    3.000
 WRG      HNH2   NH2    CAZ     120.000    3.000
 WRG      NH2    CAZ    OAG     123.000    3.000
 WRG      NH2    CAZ    NAS     120.000    3.000
 WRG      OAG    CAZ    NAS     123.000    3.000
 WRG      CAZ    NAS    HNAS    120.000    3.000
 WRG      CAZ    NAS    CAA     121.500    3.000
 WRG      HNAS   NAS    CAA     118.500    3.000
 WRG      NAS    CAA    HAAB    109.470    3.000
 WRG      NAS    CAA    HAAA    109.470    3.000
 WRG      NAS    CAA    HAA     109.470    3.000
 WRG      HAAB   CAA    HAAA    109.470    3.000
 WRG      HAAB   CAA    HAA     109.470    3.000
 WRG      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
 WRG      var_1    OAI    CAY    CBD    NBE     -179.985   20.000   3
 WRG      var_2    CAY    CBD    CAR    CBB      174.979   20.000   3
 WRG      var_3    CBD    CAR    CBB    CAM       90.011   20.000   2
 WRG      CONST_1  CAR    CBB    CAN    CAL      180.000    0.000   0
 WRG      CONST_2  CAR    CBB    CAM    CAK      180.000    0.000   0
 WRG      CONST_3  CBB    CAM    CAK    CAJ        0.000    0.000   0
 WRG      CONST_4  CAM    CAK    CAJ    CAL        0.000    0.000   0
 WRG      CONST_5  CAK    CAJ    CAL    CAN        0.000    0.000   0
 WRG      CONST_6  CAJ    CAL    CAN    CBB        0.000    0.000   0
 WRG      var_4    CAY    CBD    NBE    C       -120.016   20.000   3
 WRG      var_5    CBD    NBE    CAC    HAC      -90.018   20.000   1
 WRG      CONST_7  CBD    NBE    C      CA       180.000    0.000   0
 WRG      var_6    NBE    C      CA     CB       -79.981   20.000   3
 WRG      var_7    C      CA     N      CAW       59.974   20.000   3
 WRG      CONST_8  CA     N      CAW    OAE        0.000    0.000   0
 WRG      var_8    N      CAW    CAB    HAB       90.033   20.000   1
 WRG      var_9    C      CA     CB     CG       174.993   20.000   3
 WRG      var_10   CA     CB     CG     CD       179.996   20.000   3
 WRG      var_11   CB     CG     CD     NE       179.990   20.000   3
 WRG      var_12   CG     CD     NE     CZ       180.000   20.000   3
 WRG      CONST_9  CD     NE     CZ     NH2      180.000    0.000   0
 WRG      CONST_10 NE     CZ     NH1    HNH1       0.000    0.000   0
 WRG      CONST_11 NE     CZ     NH2    CAZ      180.000    0.000   0
 WRG      CONST_12 CZ     NH2    CAZ    NAS      180.000    0.000   0
 WRG      CONST_13 NH2    CAZ    NAS    CAA      180.000    0.000   0
 WRG      var_13   CAZ    NAS    CAA    HAA       59.945   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
 WRG      chir_01  CA     CB     N      C         positiv
 WRG      chir_02  CBD    NBE    CAY    CAR       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
 WRG      plan-1    CAW       0.020
 WRG      plan-1    OAE       0.020
 WRG      plan-1    CAB       0.020
 WRG      plan-1    N         0.020
 WRG      plan-1    HN        0.020
 WRG      plan-2    NH1       0.020
 WRG      plan-2    CZ        0.020
 WRG      plan-2    HNH1      0.020
 WRG      plan-2    NE        0.020
 WRG      plan-2    NH2       0.020
 WRG      plan-2    HNE       0.020
 WRG      plan-2    HNH2      0.020
 WRG      plan-3    NAS       0.020
 WRG      plan-3    CAA       0.020
 WRG      plan-3    CAZ       0.020
 WRG      plan-3    HNAS      0.020
 WRG      plan-4    NE        0.020
 WRG      plan-4    CD        0.020
 WRG      plan-4    CZ        0.020
 WRG      plan-4    HNE       0.020
 WRG      plan-5    NH2       0.020
 WRG      plan-5    CZ        0.020
 WRG      plan-5    CAZ       0.020
 WRG      plan-5    HNH2      0.020
 WRG      plan-6    N         0.020
 WRG      plan-6    CAW       0.020
 WRG      plan-6    CA        0.020
 WRG      plan-6    HN        0.020
 WRG      plan-7    CAZ       0.020
 WRG      plan-7    OAG       0.020
 WRG      plan-7    NAS       0.020
 WRG      plan-7    NH2       0.020
 WRG      plan-7    HNAS      0.020
 WRG      plan-7    HNH2      0.020
 WRG      plan-8    C         0.020
 WRG      plan-8    O         0.020
 WRG      plan-8    CA        0.020
 WRG      plan-8    NBE       0.020
 WRG      plan-9    NBE       0.020
 WRG      plan-9    C         0.020
 WRG      plan-9    CAC       0.020
 WRG      plan-9    CBD       0.020
 WRG      plan-10   CAY       0.020
 WRG      plan-10   CBD       0.020
 WRG      plan-10   OAF       0.020
 WRG      plan-10   OAI       0.020
 WRG      plan-11   CBB       0.020
 WRG      plan-11   CAR       0.020
 WRG      plan-11   CAN       0.020
 WRG      plan-11   CAM       0.020
 WRG      plan-11   CAL       0.020
 WRG      plan-11   CAJ       0.020
 WRG      plan-11   CAK       0.020
 WRG      plan-11   HAN       0.020
 WRG      plan-11   HAL       0.020
 WRG      plan-11   HAJ       0.020
 WRG      plan-11   HAK       0.020
 WRG      plan-11   HAM       0.020
# ------------------------------------------------------
