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
DDZ      DDZ '3,3-DIHYDROXY L-ALANINE             ' peptide            14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDZ
#
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
 DDZ           N      N    NH2       0.000      0.000    0.000    0.000
 DDZ           HN1    H    H         0.000      0.769   -0.338   -0.568
 DDZ           HN2    H    H         0.000      0.102    0.872    0.506
 DDZ           CA     C    CH1       0.000     -1.250   -0.767    0.088
 DDZ           HA     H    H         0.000     -1.389   -1.124    1.119
 DDZ           CB     C    CH1       0.000     -2.427    0.130   -0.303
 DDZ           HB     H    H         0.000     -2.335    0.414   -1.360
 DDZ           OG2    O    OH1       0.000     -2.421    1.305    0.508
 DDZ           HG2    H    H         0.000     -3.164    1.872    0.260
 DDZ           OG1    O    OH1       0.000     -3.651   -0.579   -0.106
 DDZ           HG1    H    H         0.000     -3.732   -0.828    0.825
 DDZ           C      C    C         0.000     -1.184   -1.946   -0.847
 DDZ           O      O    OC       -0.500     -0.368   -1.948   -1.795
 DDZ           OXT    O    OC       -0.500     -1.945   -2.924   -0.676
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
 DDZ      N      n/a    CA     START
 DDZ      HN1    N      .      .
 DDZ      HN2    N      .      .
 DDZ      CA     N      C      .
 DDZ      HA     CA     .      .
 DDZ      CB     CA     OG1    .
 DDZ      HB     CB     .      .
 DDZ      OG2    CB     HG2    .
 DDZ      HG2    OG2    .      .
 DDZ      OG1    CB     HG1    .
 DDZ      HG1    OG1    .      .
 DDZ      C      CA     .      END
 DDZ      O      C      .      .
 DDZ      OXT    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
 DDZ      CA     N         single      1.450    0.020
 DDZ      C      CA        single      1.500    0.020
 DDZ      CB     CA        single      1.524    0.020
 DDZ      O      C         deloc       1.250    0.020
 DDZ      OXT    C         deloc       1.250    0.020
 DDZ      OG1    CB        single      1.432    0.020
 DDZ      OG2    CB        single      1.432    0.020
 DDZ      HA     CA        single      1.099    0.020
 DDZ      HB     CB        single      1.099    0.020
 DDZ      HG1    OG1       single      0.967    0.020
 DDZ      HG2    OG2       single      0.967    0.020
 DDZ      HN1    N         single      1.010    0.020
 DDZ      HN2    N         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
 DDZ      HN1    N      HN2     120.000    3.000
 DDZ      HN1    N      CA      120.000    3.000
 DDZ      HN2    N      CA      120.000    3.000
 DDZ      N      CA     HA      109.470    3.000
 DDZ      N      CA     CB      109.470    3.000
 DDZ      N      CA     C       109.470    3.000
 DDZ      HA     CA     CB      108.340    3.000
 DDZ      HA     CA     C       108.810    3.000
 DDZ      CB     CA     C       109.470    3.000
 DDZ      CA     CB     HB      108.340    3.000
 DDZ      CA     CB     OG2     109.470    3.000
 DDZ      CA     CB     OG1     109.470    3.000
 DDZ      HB     CB     OG2     109.470    3.000
 DDZ      HB     CB     OG1     109.470    3.000
 DDZ      OG2    CB     OG1     109.500    3.000
 DDZ      CB     OG2    HG2     109.470    3.000
 DDZ      CB     OG1    HG1     109.470    3.000
 DDZ      CA     C      O       118.500    3.000
 DDZ      CA     C      OXT     118.500    3.000
 DDZ      O      C      OXT     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
 DDZ      var_1    HN2    N      CA     C        175.000   20.000   1
 DDZ      var_2    N      CA     CB     OG1     -175.008   20.000   3
 DDZ      var_3    CA     CB     OG2    HG2      179.934   20.000   1
 DDZ      var_4    CA     CB     OG1    HG1       60.102   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
 DDZ      chir_01  CA     N      C      CB        positiv
 DDZ      chir_02  CB     CA     OG1    OG2       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
 DDZ      plan-1    N         0.020
 DDZ      plan-1    CA        0.020
 DDZ      plan-1    HN1       0.020
 DDZ      plan-1    HN2       0.020
 DDZ      plan-2    C         0.020
 DDZ      plan-2    CA        0.020
 DDZ      plan-2    O         0.020
 DDZ      plan-2    OXT       0.020
# ------------------------------------------------------
