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
HBR      HBR 'R,3-HYDROXYBUTAN-2-ONE              ' non-polymer        14   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HBR
#
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
 HBR           O2     O    O         0.000      0.000    0.000    0.000
 HBR           C2     C    C         0.000     -1.178    0.054    0.259
 HBR           C1     C    CH3       0.000     -2.192    0.118   -0.853
 HBR           H13    H    H         0.000     -2.020    0.982   -1.441
 HBR           H12    H    H         0.000     -2.105   -0.745   -1.463
 HBR           H11    H    H         0.000     -3.168    0.160   -0.442
 HBR           C3     C    CH1       0.000     -1.635    0.058    1.695
 HBR           H3     H    H         0.000     -2.469    0.764    1.812
 HBR           O7     O    OH1       0.000     -0.552    0.457    2.539
 HBR           HO7    H    H         0.000     -0.845    0.459    3.460
 HBR           C4     C    CH3       0.000     -2.097   -1.347    2.088
 HBR           H43    H    H         0.000     -2.900   -1.643    1.464
 HBR           H42    H    H         0.000     -1.293   -2.028    1.975
 HBR           H41    H    H         0.000     -2.417   -1.345    3.098
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
 HBR      O2     n/a    C2     START
 HBR      C2     O2     C3     .
 HBR      C1     C2     H11    .
 HBR      H13    C1     .      .
 HBR      H12    C1     .      .
 HBR      H11    C1     .      .
 HBR      C3     C2     C4     .
 HBR      H3     C3     .      .
 HBR      O7     C3     HO7    .
 HBR      HO7    O7     .      .
 HBR      C4     C3     H41    .
 HBR      H43    C4     .      .
 HBR      H42    C4     .      .
 HBR      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
 HBR      C4     C3        single      1.524    0.020
 HBR      H41    C4        single      1.059    0.020
 HBR      H42    C4        single      1.059    0.020
 HBR      H43    C4        single      1.059    0.020
 HBR      O7     C3        single      1.432    0.020
 HBR      C3     C2        single      1.500    0.020
 HBR      H3     C3        single      1.099    0.020
 HBR      HO7    O7        single      0.967    0.020
 HBR      C1     C2        single      1.500    0.020
 HBR      C2     O2        double      1.220    0.020
 HBR      H11    C1        single      1.059    0.020
 HBR      H12    C1        single      1.059    0.020
 HBR      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
 HBR      O2     C2     C1      123.000    3.000
 HBR      O2     C2     C3      120.500    3.000
 HBR      C1     C2     C3      120.000    3.000
 HBR      C2     C1     H13     109.470    3.000
 HBR      C2     C1     H12     109.470    3.000
 HBR      C2     C1     H11     109.470    3.000
 HBR      H13    C1     H12     109.470    3.000
 HBR      H13    C1     H11     109.470    3.000
 HBR      H12    C1     H11     109.470    3.000
 HBR      C2     C3     H3      108.810    3.000
 HBR      C2     C3     O7      109.470    3.000
 HBR      C2     C3     C4      109.470    3.000
 HBR      H3     C3     O7      109.470    3.000
 HBR      H3     C3     C4      108.340    3.000
 HBR      O7     C3     C4      109.470    3.000
 HBR      C3     O7     HO7     109.470    3.000
 HBR      C3     C4     H43     109.470    3.000
 HBR      C3     C4     H42     109.470    3.000
 HBR      C3     C4     H41     109.470    3.000
 HBR      H43    C4     H42     109.470    3.000
 HBR      H43    C4     H41     109.470    3.000
 HBR      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
 HBR      var_1    O2     C2     C1     H11     -179.975   20.000   1
 HBR      var_2    O2     C2     C3     C4       -99.976   20.000   3
 HBR      var_3    C2     C3     O7     HO7      179.999   20.000   1
 HBR      var_4    C2     C3     C4     H41      179.939   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
 HBR      chir_01  C3     C4     O7     C2        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
 HBR      plan-1    C2        0.020
 HBR      plan-1    C3        0.000
 HBR      plan-1    C1        0.000
 HBR      plan-1    O2        0.000
# ------------------------------------------------------
