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
THE      THE 'THREONATE ION                       ' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THE
#
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
 THE           O5     O    OC       -0.500      0.000    0.000    0.000
 THE           C4     C    C         0.000     -1.173    0.391   -0.192
 THE           O4     O    OC       -0.500     -1.464    1.002   -1.245
 THE           C3     C    CH1       0.000     -2.235    0.126    0.844
 THE           H3     H    H         0.000     -1.908    0.525    1.814
 THE           O3     O    OH1       0.000     -3.451    0.766    0.452
 THE           HO3    H    H         0.000     -3.739    0.414   -0.401
 THE           C2     C    CH1       0.000     -2.465   -1.381    0.963
 THE           H2     H    H         0.000     -1.556   -1.862    1.350
 THE           O2     O    OH1       0.000     -2.778   -1.919   -0.323
 THE           HO2    H    H         0.000     -3.578   -1.496   -0.663
 THE           C1     C    CH2       0.000     -3.628   -1.644    1.922
 THE           H11    H    H         0.000     -4.549   -1.242    1.495
 THE           H12    H    H         0.000     -3.427   -1.156    2.878
 THE           O1     O    OH1       0.000     -3.770   -3.052    2.125
 THE           HO1    H    H         0.000     -4.504   -3.217    2.731
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
 THE      O5     n/a    C4     START
 THE      C4     O5     C3     .
 THE      O4     C4     .      .
 THE      C3     C4     C2     .
 THE      H3     C3     .      .
 THE      O3     C3     HO3    .
 THE      HO3    O3     .      .
 THE      C2     C3     C1     .
 THE      H2     C2     .      .
 THE      O2     C2     HO2    .
 THE      HO2    O2     .      .
 THE      C1     C2     O1     .
 THE      H11    C1     .      .
 THE      H12    C1     .      .
 THE      O1     C1     HO1    .
 THE      HO1    O1     .      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
 THE      C1     C2        single      1.524    0.020
 THE      O1     C1        single      1.432    0.020
 THE      H11    C1        single      1.092    0.020
 THE      H12    C1        single      1.092    0.020
 THE      C2     C3        single      1.524    0.020
 THE      O2     C2        single      1.432    0.020
 THE      H2     C2        single      1.099    0.020
 THE      C3     C4        single      1.500    0.020
 THE      O3     C3        single      1.432    0.020
 THE      H3     C3        single      1.099    0.020
 THE      O4     C4        deloc       1.250    0.020
 THE      C4     O5        deloc       1.250    0.020
 THE      HO1    O1        single      0.967    0.020
 THE      HO2    O2        single      0.967    0.020
 THE      HO3    O3        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
 THE      O5     C4     O4      123.000    3.000
 THE      O5     C4     C3      118.500    3.000
 THE      O4     C4     C3      118.500    3.000
 THE      C4     C3     H3      108.810    3.000
 THE      C4     C3     O3      109.470    3.000
 THE      C4     C3     C2      109.470    3.000
 THE      H3     C3     O3      109.470    3.000
 THE      H3     C3     C2      108.340    3.000
 THE      O3     C3     C2      109.470    3.000
 THE      C3     O3     HO3     109.470    3.000
 THE      C3     C2     H2      108.340    3.000
 THE      C3     C2     O2      109.470    3.000
 THE      C3     C2     C1      111.000    3.000
 THE      H2     C2     O2      109.470    3.000
 THE      H2     C2     C1      108.340    3.000
 THE      O2     C2     C1      109.470    3.000
 THE      C2     O2     HO2     109.470    3.000
 THE      C2     C1     H11     109.470    3.000
 THE      C2     C1     H12     109.470    3.000
 THE      C2     C1     O1      109.470    3.000
 THE      H11    C1     H12     107.900    3.000
 THE      H11    C1     O1      109.470    3.000
 THE      H12    C1     O1      109.470    3.000
 THE      C1     O1     HO1     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
 THE      var_1    O5     C4     C3     C2       -64.950   20.000   3
 THE      var_2    C4     C3     O3     HO3       60.053   20.000   1
 THE      var_3    C4     C3     C2     C1      -175.027   20.000   3
 THE      var_4    C3     C2     O2     HO2      -59.954   20.000   1
 THE      var_5    C3     C2     C1     O1      -175.025   20.000   3
 THE      var_6    C2     C1     O1     HO1      179.988   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
 THE      chir_01  C2     C1     C3     O2        positiv
 THE      chir_02  C3     C2     C4     O3        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
 THE      plan-1    C4        0.020
 THE      plan-1    C3        0.000
 THE      plan-1    O4        0.000
 THE      plan-1    O5        0.000
# ------------------------------------------------------
