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
UN2      UN2 '2-AMINO-4,4-DIHYDROXYBUTANOIC ACID  ' peptide            17   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UN2
#
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
 UN2           N      N    NH2       0.000      0.000    0.000    0.000
 UN2           HN1    H    H         0.000      0.982    0.194   -0.153
 UN2           HN2    H    H         0.000     -0.547   -0.417   -0.743
 UN2           CA     C    CH1       0.000     -0.625    0.320    1.286
 UN2           HA     H    H         0.000     -1.362    1.122    1.147
 UN2           CB     C    CH2       0.000     -1.320   -0.922    1.860
 UN2           HBC1   H    H         0.000     -1.667   -0.660    2.861
 UN2           HBC2   H    H         0.000     -0.564   -1.707    1.931
 UN2           CG     C    CH1       0.000     -2.501   -1.422    1.023
 UN2           HGC1   H    H         0.000     -2.157   -1.677    0.011
 UN2           OD2    O    OH1       0.000     -3.488   -0.404    0.952
 UN2           HDT    H    H         0.000     -4.033   -0.542    0.166
 UN2           OD1    O    OH1       0.000     -3.023   -2.583    1.659
 UN2           HD1    H    H         0.000     -3.495   -3.119    1.009
 UN2           C      C    C         0.000      0.486    0.805    2.200
 UN2           O      O    OC       -0.500      1.702    0.827    1.905
 UN2           OXT    O    OC       -0.500      0.051    1.216    3.299
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
 UN2      N      n/a    CA     START
 UN2      HN1    N      .      .
 UN2      HN2    N      .      .
 UN2      CA     N      C      .
 UN2      HA     CA     .      .
 UN2      CB     CA     CG     .
 UN2      HBC1   CB     .      .
 UN2      HBC2   CB     .      .
 UN2      CG     CB     OD1    .
 UN2      HGC1   CG     .      .
 UN2      OD2    CG     HDT    .
 UN2      HDT    OD2    .      .
 UN2      OD1    CG     HD1    .
 UN2      HD1    OD1    .      .
 UN2      C      CA     .      END
 UN2      O      C      .      .
 UN2      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
 UN2      CA     N         single      1.450    0.020
 UN2      C      CA        single      1.500    0.020
 UN2      CB     CA        single      1.524    0.020
 UN2      HA     CA        single      1.099    0.020
 UN2      O      C         deloc       1.250    0.020
 UN2      OXT    C         deloc       1.250    0.020
 UN2      CG     CB        single      1.524    0.020
 UN2      HBC1   CB        single      1.092    0.020
 UN2      HBC2   CB        single      1.092    0.020
 UN2      OD1    CG        single      1.432    0.020
 UN2      OD2    CG        single      1.432    0.020
 UN2      HGC1   CG        single      1.099    0.020
 UN2      HD1    OD1       single      0.967    0.020
 UN2      HDT    OD2       single      0.967    0.020
 UN2      HN1    N         single      1.010    0.020
 UN2      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
 UN2      HN1    N      HN2     120.000    3.000
 UN2      HN1    N      CA      120.000    3.000
 UN2      HN2    N      CA      120.000    3.000
 UN2      N      CA     HA      109.470    3.000
 UN2      N      CA     CB      109.470    3.000
 UN2      N      CA     C       109.470    3.000
 UN2      HA     CA     CB      108.340    3.000
 UN2      HA     CA     C       108.810    3.000
 UN2      CB     CA     C       109.470    3.000
 UN2      CA     CB     HBC1    109.470    3.000
 UN2      CA     CB     HBC2    109.470    3.000
 UN2      CA     CB     CG      111.000    3.000
 UN2      HBC1   CB     HBC2    107.900    3.000
 UN2      HBC1   CB     CG      109.470    3.000
 UN2      HBC2   CB     CG      109.470    3.000
 UN2      CB     CG     HGC1    108.340    3.000
 UN2      CB     CG     OD2     109.470    3.000
 UN2      CB     CG     OD1     109.470    3.000
 UN2      HGC1   CG     OD2     109.470    3.000
 UN2      HGC1   CG     OD1     109.470    3.000
 UN2      OD2    CG     OD1     109.500    3.000
 UN2      CG     OD2    HDT     109.470    3.000
 UN2      CG     OD1    HD1     109.470    3.000
 UN2      CA     C      O       118.500    3.000
 UN2      CA     C      OXT     118.500    3.000
 UN2      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
 UN2      var_1    HN2    N      CA     C        175.000   20.000   1
 UN2      var_2    N      CA     CB     CG       -64.883   20.000   3
 UN2      var_3    CA     CB     CG     OD1      178.889   20.000   3
 UN2      var_4    CB     CG     OD2    HDT      156.468   20.000   1
 UN2      var_5    CB     CG     OD1    HD1     -156.642   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
 UN2      chir_01  CA     N      C      CB        positiv
 UN2      chir_02  CG     CB     OD1    OD2       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
 UN2      plan-1    N         0.020
 UN2      plan-1    CA        0.020
 UN2      plan-1    HN1       0.020
 UN2      plan-1    HN2       0.020
 UN2      plan-2    C         0.020
 UN2      plan-2    CA        0.020
 UN2      plan-2    O         0.020
 UN2      plan-2    OXT       0.020
# ------------------------------------------------------
