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
ZRG      ZRG '"(2S)-2-acetamido-N-methyl-5-[[N-(me' non-polymer        42  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZRG
#
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
 ZRG           OAF    O    O         0.000      0.000    0.000    0.000
 ZRG           CAR    C    C         0.000      0.825   -0.810    0.374
 ZRG           NAK    N    NH1       0.000      2.136   -0.497    0.345
 ZRG           HNAK   H    H         0.000      2.823   -1.170    0.655
 ZRG           CAA    C    CH3       0.000      2.565    0.818   -0.136
 ZRG           H3AA   H    H         0.000      2.136    1.577    0.468
 ZRG           H2AA   H    H         0.000      3.622    0.889   -0.088
 ZRG           H1AA   H    H         0.000      2.251    0.951   -1.140
 ZRG           NH2    N    NH1       0.000      0.431   -2.019    0.817
 ZRG           HNH2   H    H         0.000      1.119   -2.721    1.048
 ZRG           CZ     C    C         0.000     -0.914   -2.299    0.954
 ZRG           NH1    N    N         0.000     -1.295   -3.430    1.478
 ZRG           HH1    H    H         0.000     -0.649   -4.078    1.774
 ZRG           NE     N    NH1       0.000     -1.852   -1.385    0.538
 ZRG           HNE    H    H         0.000     -1.560   -0.477    0.207
 ZRG           CD     C    CH2       0.000     -3.276   -1.728    0.574
 ZRG           H1D    H    H         0.000     -3.568   -1.959    1.601
 ZRG           H2D    H    H         0.000     -3.456   -2.599   -0.059
 ZRG           CG     C    CH2       0.000     -4.099   -0.545    0.063
 ZRG           H1G    H    H         0.000     -3.805   -0.314   -0.963
 ZRG           H2G    H    H         0.000     -3.918    0.325    0.697
 ZRG           CB     C    CH2       0.000     -5.586   -0.903    0.100
 ZRG           H1B    H    H         0.000     -5.878   -1.135    1.126
 ZRG           H2B    H    H         0.000     -5.765   -1.774   -0.534
 ZRG           CA     C    CH1       0.000     -6.410    0.281   -0.412
 ZRG           HA     H    H         0.000     -6.054    0.570   -1.410
 ZRG           C      C    C         0.000     -7.861   -0.114   -0.491
 ZRG           NAL    N    NH1       0.000     -8.239   -1.138   -1.280
 ZRG           HNAL   H    H         0.000     -7.548   -1.641   -1.818
 ZRG           CAB    C    CH3       0.000     -9.651   -1.522   -1.358
 ZRG           H3AB   H    H         0.000     -9.763   -2.340   -2.022
 ZRG           H2AB   H    H         0.000     -9.999   -1.802   -0.396
 ZRG           H1AB   H    H         0.000    -10.225   -0.703   -1.712
 ZRG           O      O    O         0.000     -8.690    0.491    0.156
 ZRG           N      N    NH1       0.000     -6.261    1.413    0.507
 ZRG           HN     H    H         0.000     -6.020    1.250    1.474
 ZRG           CAP    C    C         0.000     -6.444    2.671    0.061
 ZRG           OAE    O    O         0.000     -6.733    2.867   -1.101
 ZRG           CAC    C    CH3       0.000     -6.291    3.835    1.005
 ZRG           H3AC   H    H         0.000     -6.986    3.742    1.799
 ZRG           H2AC   H    H         0.000     -5.307    3.846    1.398
 ZRG           H1AC   H    H         0.000     -6.471    4.740    0.484
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
 ZRG      OAF    n/a    CAR    START
 ZRG      CAR    OAF    NH2    .
 ZRG      NAK    CAR    CAA    .
 ZRG      HNAK   NAK    .      .
 ZRG      CAA    NAK    H1AA   .
 ZRG      H3AA   CAA    .      .
 ZRG      H2AA   CAA    .      .
 ZRG      H1AA   CAA    .      .
 ZRG      NH2    CAR    CZ     .
 ZRG      HNH2   NH2    .      .
 ZRG      CZ     NH2    NE     .
 ZRG      NH1    CZ     HH1    .
 ZRG      HH1    NH1    .      .
 ZRG      NE     CZ     CD     .
 ZRG      HNE    NE     .      .
 ZRG      CD     NE     CG     .
 ZRG      H1D    CD     .      .
 ZRG      H2D    CD     .      .
 ZRG      CG     CD     CB     .
 ZRG      H1G    CG     .      .
 ZRG      H2G    CG     .      .
 ZRG      CB     CG     CA     .
 ZRG      H1B    CB     .      .
 ZRG      H2B    CB     .      .
 ZRG      CA     CB     N      .
 ZRG      HA     CA     .      .
 ZRG      C      CA     O      .
 ZRG      NAL    C      CAB    .
 ZRG      HNAL   NAL    .      .
 ZRG      CAB    NAL    H1AB   .
 ZRG      H3AB   CAB    .      .
 ZRG      H2AB   CAB    .      .
 ZRG      H1AB   CAB    .      .
 ZRG      O      C      .      .
 ZRG      N      CA     CAP    .
 ZRG      HN     N      .      .
 ZRG      CAP    N      CAC    .
 ZRG      OAE    CAP    .      .
 ZRG      CAC    CAP    H1AC   .
 ZRG      H3AC   CAC    .      .
 ZRG      H2AC   CAC    .      .
 ZRG      H1AC   CAC    .      END
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
 ZRG      CAB    NAL       single      1.450    0.020
 ZRG      CAC    CAP       single      1.500    0.020
 ZRG      NAL    C         single      1.330    0.020
 ZRG      O      C         double      1.220    0.020
 ZRG      C      CA        single      1.500    0.020
 ZRG      OAE    CAP       double      1.220    0.020
 ZRG      CAP    N         single      1.330    0.020
 ZRG      N      CA        single      1.450    0.020
 ZRG      CA     CB        single      1.524    0.020
 ZRG      CB     CG        single      1.524    0.020
 ZRG      CG     CD        single      1.524    0.020
 ZRG      CD     NE        single      1.450    0.020
 ZRG      NE     CZ        single      1.330    0.020
 ZRG      NH1    CZ        double      1.260    0.020
 ZRG      CZ     NH2       single      1.330    0.020
 ZRG      NH2    CAR       single      1.330    0.020
 ZRG      NAK    CAR       single      1.330    0.020
 ZRG      CAR    OAF       double      1.220    0.020
 ZRG      CAA    NAK       single      1.450    0.020
 ZRG      H1AC   CAC       single      1.059    0.020
 ZRG      H2AC   CAC       single      1.059    0.020
 ZRG      H3AC   CAC       single      1.059    0.020
 ZRG      HN     N         single      1.010    0.020
 ZRG      HA     CA        single      1.099    0.020
 ZRG      HNAL   NAL       single      1.010    0.020
 ZRG      H1AB   CAB       single      1.059    0.020
 ZRG      H2AB   CAB       single      1.059    0.020
 ZRG      H3AB   CAB       single      1.059    0.020
 ZRG      H1B    CB        single      1.092    0.020
 ZRG      H2B    CB        single      1.092    0.020
 ZRG      H1G    CG        single      1.092    0.020
 ZRG      H2G    CG        single      1.092    0.020
 ZRG      H1D    CD        single      1.092    0.020
 ZRG      H2D    CD        single      1.092    0.020
 ZRG      HNE    NE        single      1.010    0.020
 ZRG      HH1    NH1       single      0.954    0.020
 ZRG      HNH2   NH2       single      1.010    0.020
 ZRG      HNAK   NAK       single      1.010    0.020
 ZRG      H1AA   CAA       single      1.059    0.020
 ZRG      H2AA   CAA       single      1.059    0.020
 ZRG      H3AA   CAA       single      1.059    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
 ZRG      OAF    CAR    NAK     123.000    3.000
 ZRG      OAF    CAR    NH2     123.000    3.000
 ZRG      NAK    CAR    NH2     120.000    3.000
 ZRG      CAR    NAK    HNAK    120.000    3.000
 ZRG      CAR    NAK    CAA     121.500    3.000
 ZRG      HNAK   NAK    CAA     118.500    3.000
 ZRG      NAK    CAA    H3AA    109.470    3.000
 ZRG      NAK    CAA    H2AA    109.470    3.000
 ZRG      NAK    CAA    H1AA    109.470    3.000
 ZRG      H3AA   CAA    H2AA    109.470    3.000
 ZRG      H3AA   CAA    H1AA    109.470    3.000
 ZRG      H2AA   CAA    H1AA    109.470    3.000
 ZRG      CAR    NH2    HNH2    120.000    3.000
 ZRG      CAR    NH2    CZ      120.000    3.000
 ZRG      HNH2   NH2    CZ      120.000    3.000
 ZRG      NH2    CZ     NH1     120.000    3.000
 ZRG      NH2    CZ     NE      120.000    3.000
 ZRG      NH1    CZ     NE      120.000    3.000
 ZRG      CZ     NH1    HH1     120.000    3.000
 ZRG      CZ     NE     HNE     120.000    3.000
 ZRG      CZ     NE     CD      121.500    3.000
 ZRG      HNE    NE     CD      118.500    3.000
 ZRG      NE     CD     H1D     109.470    3.000
 ZRG      NE     CD     H2D     109.470    3.000
 ZRG      NE     CD     CG      112.000    3.000
 ZRG      H1D    CD     H2D     107.900    3.000
 ZRG      H1D    CD     CG      109.470    3.000
 ZRG      H2D    CD     CG      109.470    3.000
 ZRG      CD     CG     H1G     109.470    3.000
 ZRG      CD     CG     H2G     109.470    3.000
 ZRG      CD     CG     CB      111.000    3.000
 ZRG      H1G    CG     H2G     107.900    3.000
 ZRG      H1G    CG     CB      109.470    3.000
 ZRG      H2G    CG     CB      109.470    3.000
 ZRG      CG     CB     H1B     109.470    3.000
 ZRG      CG     CB     H2B     109.470    3.000
 ZRG      CG     CB     CA      111.000    3.000
 ZRG      H1B    CB     H2B     107.900    3.000
 ZRG      H1B    CB     CA      109.470    3.000
 ZRG      H2B    CB     CA      109.470    3.000
 ZRG      CB     CA     HA      108.340    3.000
 ZRG      CB     CA     C       109.470    3.000
 ZRG      CB     CA     N       110.000    3.000
 ZRG      HA     CA     C       108.810    3.000
 ZRG      HA     CA     N       108.550    3.000
 ZRG      C      CA     N       111.600    3.000
 ZRG      CA     C      NAL     116.500    3.000
 ZRG      CA     C      O       120.500    3.000
 ZRG      NAL    C      O       123.000    3.000
 ZRG      C      NAL    HNAL    120.000    3.000
 ZRG      C      NAL    CAB     121.500    3.000
 ZRG      HNAL   NAL    CAB     118.500    3.000
 ZRG      NAL    CAB    H3AB    109.470    3.000
 ZRG      NAL    CAB    H2AB    109.470    3.000
 ZRG      NAL    CAB    H1AB    109.470    3.000
 ZRG      H3AB   CAB    H2AB    109.470    3.000
 ZRG      H3AB   CAB    H1AB    109.470    3.000
 ZRG      H2AB   CAB    H1AB    109.470    3.000
 ZRG      CA     N      HN      118.500    3.000
 ZRG      CA     N      CAP     121.500    3.000
 ZRG      HN     N      CAP     120.000    3.000
 ZRG      N      CAP    OAE     123.000    3.000
 ZRG      N      CAP    CAC     116.500    3.000
 ZRG      OAE    CAP    CAC     123.000    3.000
 ZRG      CAP    CAC    H3AC    109.470    3.000
 ZRG      CAP    CAC    H2AC    109.470    3.000
 ZRG      CAP    CAC    H1AC    109.470    3.000
 ZRG      H3AC   CAC    H2AC    109.470    3.000
 ZRG      H3AC   CAC    H1AC    109.470    3.000
 ZRG      H2AC   CAC    H1AC    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
 ZRG      CONST_1  OAF    CAR    NAK    CAA        0.000    0.000   0
 ZRG      var_1    CAR    NAK    CAA    H1AA     -60.065   20.000   1
 ZRG      CONST_2  OAF    CAR    NH2    CZ         0.000    0.000   0
 ZRG      CONST_3  CAR    NH2    CZ     NE         0.000    0.000   0
 ZRG      CONST_4  NH2    CZ     NH1    HH1        0.000    0.000   0
 ZRG      CONST_5  NH2    CZ     NE     CD       180.000    0.000   0
 ZRG      var_2    CZ     NE     CD     CG       179.959   20.000   3
 ZRG      var_3    NE     CD     CG     CB       179.967   20.000   3
 ZRG      var_4    CD     CG     CB     CA       179.985   20.000   3
 ZRG      var_5    CG     CB     CA     N        -64.952   20.000   3
 ZRG      var_6    CB     CA     C      O        120.041   20.000   3
 ZRG      CONST_6  CA     C      NAL    CAB      180.000    0.000   0
 ZRG      var_7    C      NAL    CAB    H1AB      59.959   20.000   1
 ZRG      var_8    CB     CA     N      CAP      154.969   20.000   3
 ZRG      CONST_7  CA     N      CAP    CAC      180.000    0.000   0
 ZRG      var_9    N      CAP    CAC    H1AC    -179.986   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
 ZRG      chir_01  CA     N      C      CB        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
 ZRG      plan-1    CAP       0.020
 ZRG      plan-1    CAC       0.020
 ZRG      plan-1    OAE       0.020
 ZRG      plan-1    N         0.020
 ZRG      plan-1    HN        0.020
 ZRG      plan-2    N         0.020
 ZRG      plan-2    CAP       0.020
 ZRG      plan-2    CA        0.020
 ZRG      plan-2    HN        0.020
 ZRG      plan-3    C         0.020
 ZRG      plan-3    CA        0.020
 ZRG      plan-3    O         0.020
 ZRG      plan-3    NAL       0.020
 ZRG      plan-3    HNAL      0.020
 ZRG      plan-4    NAL       0.020
 ZRG      plan-4    C         0.020
 ZRG      plan-4    CAB       0.020
 ZRG      plan-4    HNAL      0.020
 ZRG      plan-5    NE        0.020
 ZRG      plan-5    CD        0.020
 ZRG      plan-5    CZ        0.020
 ZRG      plan-5    HNE       0.020
 ZRG      plan-6    CZ        0.020
 ZRG      plan-6    NE        0.020
 ZRG      plan-6    NH1       0.020
 ZRG      plan-6    NH2       0.020
 ZRG      plan-6    HH1       0.020
 ZRG      plan-6    HNE       0.020
 ZRG      plan-6    HNH2      0.020
 ZRG      plan-7    NH2       0.020
 ZRG      plan-7    CZ        0.020
 ZRG      plan-7    CAR       0.020
 ZRG      plan-7    HNH2      0.020
 ZRG      plan-8    CAR       0.020
 ZRG      plan-8    NH2       0.020
 ZRG      plan-8    OAF       0.020
 ZRG      plan-8    NAK       0.020
 ZRG      plan-8    HNH2      0.020
 ZRG      plan-8    HNAK      0.020
 ZRG      plan-9    NAK       0.020
 ZRG      plan-9    CAR       0.020
 ZRG      plan-9    CAA       0.020
 ZRG      plan-9    HNAK      0.020
# ------------------------------------------------------
