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
ZZU      ZZU '(2S,3S)-HYDROXYARGININE             ' peptide            26  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZU
#
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
 ZZU           N      N    NH2       0.000      0.000    0.000    0.000
 ZZU           HN1    H    H         0.000      0.875    0.083    0.505
 ZZU           HN2    H    H         0.000     -0.387   -0.920   -0.174
 ZZU           CA     C    CH1       0.000     -0.701    1.202   -0.474
 ZZU           HA     H    H         0.000     -0.720    1.205   -1.573
 ZZU           CB     C    CH1       0.000     -2.134    1.199    0.061
 ZZU           HB     H    H         0.000     -2.115    1.196    1.160
 ZZU           OB     O    OH1       0.000     -2.816    2.368   -0.400
 ZZU           HC     H    H         0.000     -2.833    2.370   -1.366
 ZZU           CG     C    CH2       0.000     -2.865   -0.048   -0.439
 ZZU           HG1C   H    H         0.000     -2.295   -0.938   -0.164
 ZZU           HG2C   H    H         0.000     -2.961   -0.001   -1.526
 ZZU           CD     C    CH2       0.000     -4.255   -0.115    0.195
 ZZU           HD1C   H    H         0.000     -4.823    0.776   -0.081
 ZZU           HD2C   H    H         0.000     -4.157   -0.160    1.281
 ZZU           NE     N    NH1       0.000     -4.954   -1.310   -0.285
 ZZU           HNE    H    H         0.000     -4.498   -1.935   -0.935
 ZZU           CZ     C    C         0.000     -6.229   -1.582    0.151
 ZZU           NH1    N    NH2       0.000     -6.885   -2.704   -0.299
 ZZU           HH12   H    H         0.000     -6.438   -3.342   -0.955
 ZZU           HH11   H    H         0.000     -7.830   -2.917    0.015
 ZZU           NH2    N    N         0.000     -6.816   -0.777    0.992
 ZZU           HNH2   H    H         0.000     -7.708   -0.955    1.304
 ZZU           C      C    C         0.000      0.018    2.430    0.020
 ZZU           OXT    O    OC       -0.500      0.795    2.351    0.997
 ZZU           O      O    OC       -0.500     -0.158    3.529   -0.551
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
 ZZU      N      n/a    CA     START
 ZZU      HN1    N      .      .
 ZZU      HN2    N      .      .
 ZZU      CA     N      C      .
 ZZU      HA     CA     .      .
 ZZU      CB     CA     CG     .
 ZZU      HB     CB     .      .
 ZZU      OB     CB     HC     .
 ZZU      HC     OB     .      .
 ZZU      CG     CB     CD     .
 ZZU      HG1C   CG     .      .
 ZZU      HG2C   CG     .      .
 ZZU      CD     CG     NE     .
 ZZU      HD1C   CD     .      .
 ZZU      HD2C   CD     .      .
 ZZU      NE     CD     CZ     .
 ZZU      HNE    NE     .      .
 ZZU      CZ     NE     NH2    .
 ZZU      NH1    CZ     HH11   .
 ZZU      HH12   NH1    .      .
 ZZU      HH11   NH1    .      .
 ZZU      NH2    CZ     HNH2   .
 ZZU      HNH2   NH2    .      .
 ZZU      C      CA     .      END
 ZZU      OXT    C      .      .
 ZZU      O      C      .      .
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
 ZZU      OXT    C         deloc       1.250    0.020
 ZZU      O      C         deloc       1.250    0.020
 ZZU      C      CA        single      1.500    0.020
 ZZU      CA     N         single      1.450    0.020
 ZZU      CB     CA        single      1.524    0.020
 ZZU      OB     CB        single      1.432    0.020
 ZZU      CG     CB        single      1.524    0.020
 ZZU      CD     CG        single      1.524    0.020
 ZZU      NE     CD        single      1.450    0.020
 ZZU      CZ     NE        single      1.330    0.020
 ZZU      NH2    CZ        double      1.260    0.020
 ZZU      NH1    CZ        single      1.332    0.020
 ZZU      HA     CA        single      1.099    0.020
 ZZU      HB     CB        single      1.099    0.020
 ZZU      HC     OB        single      0.967    0.020
 ZZU      HG1C   CG        single      1.092    0.020
 ZZU      HG2C   CG        single      1.092    0.020
 ZZU      HD1C   CD        single      1.092    0.020
 ZZU      HD2C   CD        single      1.092    0.020
 ZZU      HN1    N         single      1.010    0.020
 ZZU      HN2    N         single      1.010    0.020
 ZZU      HNE    NE        single      1.010    0.020
 ZZU      HNH2   NH2       single      0.954    0.020
 ZZU      HH11   NH1       single      1.010    0.020
 ZZU      HH12   NH1       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
 ZZU      HN1    N      HN2     120.000    3.000
 ZZU      HN1    N      CA      120.000    3.000
 ZZU      HN2    N      CA      120.000    3.000
 ZZU      N      CA     HA      109.470    3.000
 ZZU      N      CA     CB      109.470    3.000
 ZZU      N      CA     C       109.470    3.000
 ZZU      HA     CA     CB      108.340    3.000
 ZZU      HA     CA     C       108.810    3.000
 ZZU      CB     CA     C       109.470    3.000
 ZZU      CA     CB     HB      108.340    3.000
 ZZU      CA     CB     OB      109.470    3.000
 ZZU      CA     CB     CG      111.000    3.000
 ZZU      HB     CB     OB      109.470    3.000
 ZZU      HB     CB     CG      108.340    3.000
 ZZU      OB     CB     CG      109.470    3.000
 ZZU      CB     OB     HC      109.470    3.000
 ZZU      CB     CG     HG1C    109.470    3.000
 ZZU      CB     CG     HG2C    109.470    3.000
 ZZU      CB     CG     CD      111.000    3.000
 ZZU      HG1C   CG     HG2C    107.900    3.000
 ZZU      HG1C   CG     CD      109.470    3.000
 ZZU      HG2C   CG     CD      109.470    3.000
 ZZU      CG     CD     HD1C    109.470    3.000
 ZZU      CG     CD     HD2C    109.470    3.000
 ZZU      CG     CD     NE      112.000    3.000
 ZZU      HD1C   CD     HD2C    107.900    3.000
 ZZU      HD1C   CD     NE      109.470    3.000
 ZZU      HD2C   CD     NE      109.470    3.000
 ZZU      CD     NE     HNE     118.500    3.000
 ZZU      CD     NE     CZ      121.500    3.000
 ZZU      HNE    NE     CZ      120.000    3.000
 ZZU      NE     CZ     NH1     120.000    3.000
 ZZU      NE     CZ     NH2     120.000    3.000
 ZZU      NH1    CZ     NH2     120.000    3.000
 ZZU      CZ     NH1    HH12    120.000    3.000
 ZZU      CZ     NH1    HH11    120.000    3.000
 ZZU      HH12   NH1    HH11    120.000    3.000
 ZZU      CZ     NH2    HNH2    120.000    3.000
 ZZU      CA     C      OXT     118.500    3.000
 ZZU      CA     C      O       118.500    3.000
 ZZU      OXT    C      O       123.000    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
 ZZU      var_1    HN2    N      CA     C        175.000   20.000   1
 ZZU      var_2    N      CA     CB     CG       -59.975   20.000   3
 ZZU      var_3    CA     CB     OB     HC        60.023   20.000   1
 ZZU      var_4    CA     CB     CG     CD       175.016   20.000   3
 ZZU      var_5    CB     CG     CD     NE      -179.977   20.000   3
 ZZU      var_6    CG     CD     NE     CZ      -179.944   20.000   3
 ZZU      CONST_1  CD     NE     CZ     NH2        0.000    0.000   0
 ZZU      CONST_2  NE     CZ     NH1    HH11     180.000    0.000   0
 ZZU      CONST_3  NE     CZ     NH2    HNH2     180.000    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
 ZZU      chir_01  CA     C      N      CB        negativ
 ZZU      chir_02  CB     CA     OB     CG        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
 ZZU      plan-1    C         0.020
 ZZU      plan-1    OXT       0.020
 ZZU      plan-1    O         0.020
 ZZU      plan-1    CA        0.020
 ZZU      plan-2    N         0.020
 ZZU      plan-2    CA        0.020
 ZZU      plan-2    HN1       0.020
 ZZU      plan-2    HN2       0.020
 ZZU      plan-3    NE        0.020
 ZZU      plan-3    CD        0.020
 ZZU      plan-3    CZ        0.020
 ZZU      plan-3    HNE       0.020
 ZZU      plan-4    CZ        0.020
 ZZU      plan-4    NE        0.020
 ZZU      plan-4    NH2       0.020
 ZZU      plan-4    NH1       0.020
 ZZU      plan-4    HNH2      0.020
 ZZU      plan-4    HNE       0.020
 ZZU      plan-4    HH12      0.020
 ZZU      plan-4    HH11      0.020
 ZZU      plan-5    NH1       0.020
 ZZU      plan-5    CZ        0.020
 ZZU      plan-5    HH11      0.020
 ZZU      plan-5    HH12      0.020
# ------------------------------------------------------
