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
HBS      HBS 'S,3-HYDROXYBUTAN-2-ONE              ' non-polymer        14   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HBS
#
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
 HBS           O2     O    O         0.000      0.000    0.000    0.000
 HBS           C2     C    C         0.000     -0.833    0.723   -0.493
 HBS           C1     C    CH3       0.000     -0.418    2.028   -1.123
 HBS           H13    H    H         0.000      0.052    2.639   -0.396
 HBS           H12    H    H         0.000      0.259    1.839   -1.916
 HBS           H11    H    H         0.000     -1.273    2.526   -1.502
 HBS           C3     C    CH1       0.000     -2.285    0.320   -0.478
 HBS           H3     H    H         0.000     -2.726    0.502   -1.468
 HBS           O7     O    OH1       0.000     -2.390   -1.069   -0.158
 HBS           HO7    H    H         0.000     -3.322   -1.326   -0.148
 HBS           C4     C    CH3       0.000     -3.031    1.144    0.573
 HBS           H43    H    H         0.000     -4.052    0.862    0.584
 HBS           H42    H    H         0.000     -2.606    0.968    1.528
 HBS           H41    H    H         0.000     -2.953    2.174    0.337
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
 HBS      O2     n/a    C2     START
 HBS      C2     O2     C3     .
 HBS      C1     C2     H11    .
 HBS      H13    C1     .      .
 HBS      H12    C1     .      .
 HBS      H11    C1     .      .
 HBS      C3     C2     C4     .
 HBS      H3     C3     .      .
 HBS      O7     C3     HO7    .
 HBS      HO7    O7     .      .
 HBS      C4     C3     H41    .
 HBS      H43    C4     .      .
 HBS      H42    C4     .      .
 HBS      H41    C4     .      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
 HBS      C4     C3        single      1.524    0.020
 HBS      H41    C4        single      1.059    0.020
 HBS      H42    C4        single      1.059    0.020
 HBS      H43    C4        single      1.059    0.020
 HBS      O7     C3        single      1.432    0.020
 HBS      C3     C2        single      1.500    0.020
 HBS      H3     C3        single      1.099    0.020
 HBS      HO7    O7        single      0.967    0.020
 HBS      C1     C2        single      1.500    0.020
 HBS      C2     O2        double      1.220    0.020
 HBS      H11    C1        single      1.059    0.020
 HBS      H12    C1        single      1.059    0.020
 HBS      H13    C1        single      1.059    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
 HBS      O2     C2     C1      123.000    3.000
 HBS      O2     C2     C3      120.500    3.000
 HBS      C1     C2     C3      120.000    3.000
 HBS      C2     C1     H13     109.470    3.000
 HBS      C2     C1     H12     109.470    3.000
 HBS      C2     C1     H11     109.470    3.000
 HBS      H13    C1     H12     109.470    3.000
 HBS      H13    C1     H11     109.470    3.000
 HBS      H12    C1     H11     109.470    3.000
 HBS      C2     C3     H3      108.810    3.000
 HBS      C2     C3     O7      109.470    3.000
 HBS      C2     C3     C4      109.470    3.000
 HBS      H3     C3     O7      109.470    3.000
 HBS      H3     C3     C4      108.340    3.000
 HBS      O7     C3     C4      109.470    3.000
 HBS      C3     O7     HO7     109.470    3.000
 HBS      C3     C4     H43     109.470    3.000
 HBS      C3     C4     H42     109.470    3.000
 HBS      C3     C4     H41     109.470    3.000
 HBS      H43    C4     H42     109.470    3.000
 HBS      H43    C4     H41     109.470    3.000
 HBS      H42    C4     H41     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
 HBS      var_1    O2     C2     C1     H11      179.998   20.000   1
 HBS      var_2    O2     C2     C3     C4       105.035   20.000   3
 HBS      var_3    C2     C3     O7     HO7      179.966   20.000   1
 HBS      var_4    C2     C3     C4     H41       59.956   20.000   3
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
 HBS      chir_01  C3     C4     O7     C2        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
 HBS      plan-1    C2        0.020
 HBS      plan-1    C3        0.000
 HBS      plan-1    C1        0.000
 HBS      plan-1    O2        0.000
# ------------------------------------------------------
