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
HIU      HIU '(2R)-3-HYDROXY-2-METHYLPROPANOIC ACI' non-polymer        14   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HIU
#
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
 HIU           O2     O    OC       -0.500      0.000    0.000    0.000
 HIU           C1     C    C         0.000     -0.765    0.885   -0.443
 HIU           O1     O    OC       -0.500     -0.294    1.958   -0.881
 HIU           C2     C    CH1       0.000     -2.255    0.659   -0.450
 HIU           H2     H    H         0.000     -2.630    0.712   -1.482
 HIU           C3     C    CH3       0.000     -2.937    1.736    0.396
 HIU           H33    H    H         0.000     -3.985    1.578    0.393
 HIU           H32    H    H         0.000     -2.576    1.686    1.391
 HIU           H31    H    H         0.000     -2.724    2.692   -0.008
 HIU           C4     C    CH2       0.000     -2.564   -0.720    0.135
 HIU           H41    H    H         0.000     -2.272   -0.743    1.187
 HIU           H42    H    H         0.000     -2.005   -1.481   -0.413
 HIU           O3     O    OH1       0.000     -3.964   -0.982    0.023
 HIU           HO3    H    H         0.000     -4.159   -1.854    0.393
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
 HIU      O2     n/a    C1     START
 HIU      C1     O2     C2     .
 HIU      O1     C1     .      .
 HIU      C2     C1     C4     .
 HIU      H2     C2     .      .
 HIU      C3     C2     H31    .
 HIU      H33    C3     .      .
 HIU      H32    C3     .      .
 HIU      H31    C3     .      .
 HIU      C4     C2     O3     .
 HIU      H41    C4     .      .
 HIU      H42    C4     .      .
 HIU      O3     C4     HO3    .
 HIU      HO3    O3     .      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
 HIU      O1     C1        deloc       1.250    0.020
 HIU      C1     O2        deloc       1.250    0.020
 HIU      C2     C1        single      1.500    0.020
 HIU      C3     C2        single      1.524    0.020
 HIU      C4     C2        single      1.524    0.020
 HIU      H2     C2        single      1.099    0.020
 HIU      H31    C3        single      1.059    0.020
 HIU      H32    C3        single      1.059    0.020
 HIU      H33    C3        single      1.059    0.020
 HIU      O3     C4        single      1.432    0.020
 HIU      H41    C4        single      1.092    0.020
 HIU      H42    C4        single      1.092    0.020
 HIU      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
 HIU      O2     C1     O1      123.000    3.000
 HIU      O2     C1     C2      118.500    3.000
 HIU      O1     C1     C2      118.500    3.000
 HIU      C1     C2     H2      108.810    3.000
 HIU      C1     C2     C3      109.470    3.000
 HIU      C1     C2     C4      109.470    3.000
 HIU      H2     C2     C3      108.340    3.000
 HIU      H2     C2     C4      108.340    3.000
 HIU      C3     C2     C4      111.000    3.000
 HIU      C2     C3     H33     109.470    3.000
 HIU      C2     C3     H32     109.470    3.000
 HIU      C2     C3     H31     109.470    3.000
 HIU      H33    C3     H32     109.470    3.000
 HIU      H33    C3     H31     109.470    3.000
 HIU      H32    C3     H31     109.470    3.000
 HIU      C2     C4     H41     109.470    3.000
 HIU      C2     C4     H42     109.470    3.000
 HIU      C2     C4     O3      109.470    3.000
 HIU      H41    C4     H42     107.900    3.000
 HIU      H41    C4     O3      109.470    3.000
 HIU      H42    C4     O3      109.470    3.000
 HIU      C4     O3     HO3     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
 HIU      var_1    O2     C1     C2     C4         0.004   20.000   3
 HIU      var_2    C1     C2     C3     H31       60.041   20.000   3
 HIU      var_3    C1     C2     C4     O3      -175.005   20.000   3
 HIU      var_4    C2     C4     O3     HO3      179.966   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
 HIU      chir_01  C2     C1     C3     C4        positiv
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
 HIU      plan-1    C1        0.020
 HIU      plan-1    O1        0.000
 HIU      plan-1    O2        0.000
 HIU      plan-1    C2        0.000
# ------------------------------------------------------
