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
HMB      HMB '(4S)-4-hydroxy-4-methoxybutanoic aci' non-polymer        18   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HMB
#
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
 HMB           O4     O    OC       -0.500      0.000    0.000    0.000
 HMB           C      C    C         0.000     -1.133    0.497    0.183
 HMB           O      O    OC       -0.500     -1.243    1.638    0.683
 HMB           CA     C    CH2       0.000     -2.367   -0.280   -0.199
 HMB           HA1    H    H         0.000     -2.395   -1.217    0.361
 HMB           HA2    H    H         0.000     -2.342   -0.498   -1.269
 HMB           CB     C    CH2       0.000     -3.613    0.548    0.126
 HMB           HB1    H    H         0.000     -3.583    1.484   -0.434
 HMB           HB2    H    H         0.000     -3.635    0.765    1.196
 HMB           CG     C    CH1       0.000     -4.864   -0.242   -0.263
 HMB           HG     H    H         0.000     -4.798   -0.537   -1.319
 HMB           OD1    O    OH1       0.000     -4.963   -1.410    0.553
 HMB           HD1    H    H         0.000     -5.021   -1.150    1.483
 HMB           OD2    O    O2        0.000     -6.021    0.575   -0.067
 HMB           CE     C    CH3       0.000     -7.240   -0.028   -0.507
 HMB           HE3    H    H         0.000     -7.402   -0.929    0.025
 HMB           HE2    H    H         0.000     -8.047    0.635   -0.331
 HMB           HE1    H    H         0.000     -7.177   -0.238   -1.544
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
 HMB      O4     n/a    C      START
 HMB      C      O4     CA     .
 HMB      O      C      .      .
 HMB      CA     C      CB     .
 HMB      HA1    CA     .      .
 HMB      HA2    CA     .      .
 HMB      CB     CA     CG     .
 HMB      HB1    CB     .      .
 HMB      HB2    CB     .      .
 HMB      CG     CB     OD2    .
 HMB      HG     CG     .      .
 HMB      OD1    CG     HD1    .
 HMB      HD1    OD1    .      .
 HMB      OD2    CG     CE     .
 HMB      CE     OD2    HE1    .
 HMB      HE3    CE     .      .
 HMB      HE2    CE     .      .
 HMB      HE1    CE     .      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
 HMB      CB     CA        single      1.524    0.020
 HMB      CA     C         single      1.510    0.020
 HMB      HA1    CA        single      1.092    0.020
 HMB      HA2    CA        single      1.092    0.020
 HMB      CG     CB        single      1.524    0.020
 HMB      HB1    CB        single      1.092    0.020
 HMB      HB2    CB        single      1.092    0.020
 HMB      OD1    CG        single      1.432    0.020
 HMB      OD2    CG        single      1.426    0.020
 HMB      HG     CG        single      1.099    0.020
 HMB      CE     OD2       single      1.426    0.020
 HMB      HE1    CE        single      1.059    0.020
 HMB      HE2    CE        single      1.059    0.020
 HMB      HE3    CE        single      1.059    0.020
 HMB      O      C         deloc       1.250    0.020
 HMB      C      O4        deloc       1.250    0.020
 HMB      HD1    OD1       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
 HMB      O4     C      O       123.000    3.000
 HMB      O4     C      CA      118.500    3.000
 HMB      O      C      CA      118.500    3.000
 HMB      C      CA     HA1     109.470    3.000
 HMB      C      CA     HA2     109.470    3.000
 HMB      C      CA     CB      109.470    3.000
 HMB      HA1    CA     HA2     107.900    3.000
 HMB      HA1    CA     CB      109.470    3.000
 HMB      HA2    CA     CB      109.470    3.000
 HMB      CA     CB     HB1     109.470    3.000
 HMB      CA     CB     HB2     109.470    3.000
 HMB      CA     CB     CG      111.000    3.000
 HMB      HB1    CB     HB2     107.900    3.000
 HMB      HB1    CB     CG      109.470    3.000
 HMB      HB2    CB     CG      109.470    3.000
 HMB      CB     CG     HG      108.340    3.000
 HMB      CB     CG     OD1     109.470    3.000
 HMB      CB     CG     OD2     109.470    3.000
 HMB      HG     CG     OD1     109.470    3.000
 HMB      HG     CG     OD2     109.470    3.000
 HMB      OD1    CG     OD2     109.470    3.000
 HMB      CG     OD1    HD1     109.470    3.000
 HMB      CG     OD2    CE      111.800    3.000
 HMB      OD2    CE     HE3     109.470    3.000
 HMB      OD2    CE     HE2     109.470    3.000
 HMB      OD2    CE     HE1     109.470    3.000
 HMB      HE3    CE     HE2     109.470    3.000
 HMB      HE3    CE     HE1     109.470    3.000
 HMB      HE2    CE     HE1     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
 HMB      var_1    O4     C      CA     CB      -179.984   20.000   3
 HMB      var_2    C      CA     CB     CG       179.990   20.000   3
 HMB      var_3    CA     CB     CG     OD2     -175.036   20.000   3
 HMB      var_4    CB     CG     OD1    HD1       59.948   20.000   1
 HMB      var_5    CB     CG     OD2    CE       175.003   20.000   1
 HMB      var_6    CG     OD2    CE     HE1      -59.943   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
 HMB      chir_01  CG     CB     OD1    OD2       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
 HMB      plan-1    C         0.020
 HMB      plan-1    CA        0.000
 HMB      plan-1    O         0.000
 HMB      plan-1    O4        0.000
# ------------------------------------------------------
