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
GAU      GAU '(4S)-4-AMINO-5-HYDROXYPENTANOIC ACID' non-polymer        19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAU
#
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
 GAU           OE1    O    OC       -0.500      0.000    0.000    0.000
 GAU           CD     C    C         0.000     -0.873    0.774   -0.451
 GAU           OE2    O    OC       -0.500     -0.535    1.848   -0.996
 GAU           CG     C    CH2       0.000     -2.332    0.413   -0.337
 GAU           HG2    H    H         0.000     -2.770    0.353   -1.335
 GAU           HG3    H    H         0.000     -2.852    1.179    0.242
 GAU           CB     C    CH2       0.000     -2.468   -0.939    0.365
 GAU           HB2    H    H         0.000     -2.028   -0.878    1.362
 GAU           HB3    H    H         0.000     -1.947   -1.704   -0.215
 GAU           CA     C    CH1       0.000     -3.949   -1.306    0.481
 GAU           HA     H    H         0.000     -4.412   -1.281   -0.516
 GAU           N      N    NH2       0.000     -4.626   -0.342    1.359
 GAU           H2     H    H         0.000     -4.129    0.471    1.705
 GAU           H      H    H         0.000     -5.593   -0.483    1.626
 GAU           C      C    CH2       0.000     -4.082   -2.712    1.069
 GAU           HO1    H    H         0.000     -3.702   -2.714    2.093
 GAU           HO2    H    H         0.000     -3.504   -3.414    0.465
 GAU           OXT    O    OH1       0.000     -5.457   -3.101    1.069
 GAU           HXT    H    H         0.000     -5.540   -3.990    1.441
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
 GAU      OE1    n/a    CD     START
 GAU      CD     OE1    CG     .
 GAU      OE2    CD     .      .
 GAU      CG     CD     CB     .
 GAU      HG2    CG     .      .
 GAU      HG3    CG     .      .
 GAU      CB     CG     CA     .
 GAU      HB2    CB     .      .
 GAU      HB3    CB     .      .
 GAU      CA     CB     C      .
 GAU      HA     CA     .      .
 GAU      N      CA     H      .
 GAU      H2     N      .      .
 GAU      H      N      .      .
 GAU      C      CA     OXT    .
 GAU      HO1    C      .      .
 GAU      HO2    C      .      .
 GAU      OXT    C      HXT    .
 GAU      HXT    OXT    .      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
 GAU      N      CA        single      1.450    0.020
 GAU      H      N         single      1.010    0.020
 GAU      H2     N         single      1.010    0.020
 GAU      CA     CB        single      1.524    0.020
 GAU      C      CA        single      1.524    0.020
 GAU      HA     CA        single      1.099    0.020
 GAU      CB     CG        single      1.524    0.020
 GAU      HB2    CB        single      1.092    0.020
 GAU      HB3    CB        single      1.092    0.020
 GAU      CG     CD        single      1.510    0.020
 GAU      HG2    CG        single      1.092    0.020
 GAU      HG3    CG        single      1.092    0.020
 GAU      OE2    CD        deloc       1.250    0.020
 GAU      CD     OE1       deloc       1.250    0.020
 GAU      OXT    C         single      1.432    0.020
 GAU      HO1    C         single      1.092    0.020
 GAU      HO2    C         single      1.092    0.020
 GAU      HXT    OXT       single      0.967    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
 GAU      OE1    CD     OE2     123.000    3.000
 GAU      OE1    CD     CG      118.500    3.000
 GAU      OE2    CD     CG      118.500    3.000
 GAU      CD     CG     HG2     109.470    3.000
 GAU      CD     CG     HG3     109.470    3.000
 GAU      CD     CG     CB      109.470    3.000
 GAU      HG2    CG     HG3     107.900    3.000
 GAU      HG2    CG     CB      109.470    3.000
 GAU      HG3    CG     CB      109.470    3.000
 GAU      CG     CB     HB2     109.470    3.000
 GAU      CG     CB     HB3     109.470    3.000
 GAU      CG     CB     CA      111.000    3.000
 GAU      HB2    CB     HB3     107.900    3.000
 GAU      HB2    CB     CA      109.470    3.000
 GAU      HB3    CB     CA      109.470    3.000
 GAU      CB     CA     HA      108.340    3.000
 GAU      CB     CA     N       109.470    3.000
 GAU      CB     CA     C       109.470    3.000
 GAU      HA     CA     N       109.470    3.000
 GAU      HA     CA     C       108.340    3.000
 GAU      N      CA     C       109.470    3.000
 GAU      CA     N      H2      120.000    3.000
 GAU      CA     N      H       120.000    3.000
 GAU      H2     N      H       120.000    3.000
 GAU      CA     C      HO1     109.470    3.000
 GAU      CA     C      HO2     109.470    3.000
 GAU      CA     C      OXT     109.470    3.000
 GAU      HO1    C      HO2     107.900    3.000
 GAU      HO1    C      OXT     109.470    3.000
 GAU      HO2    C      OXT     109.470    3.000
 GAU      C      OXT    HXT     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
 GAU      var_1    OE1    CD     CG     CB        -0.005   20.000   3
 GAU      var_2    CD     CG     CB     CA       179.979   20.000   3
 GAU      var_3    CG     CB     CA     C        175.030   20.000   3
 GAU      var_4    CB     CA     N      H       -173.835   20.000   1
 GAU      var_5    CB     CA     C      OXT     -174.963   20.000   3
 GAU      var_6    CA     C      OXT    HXT      179.980   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
 GAU      chir_01  CA     N      CB     C         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
 GAU      plan-1    N         0.020
 GAU      plan-1    CA        0.020
 GAU      plan-1    H         0.020
 GAU      plan-1    H2        0.020
 GAU      plan-2    CD        0.020
 GAU      plan-2    CG        0.020
 GAU      plan-2    OE2       0.020
 GAU      plan-2    OE1       0.020
# ------------------------------------------------------
