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
3HL      3HL '(3S)-3-HYDROXYBUTANOIC ACID         ' non-polymer        14   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3HL
#
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
 3HL           OB     O    OC       -0.500      0.000    0.000    0.000
 3HL           C      C    C         0.000     -0.660   -0.850   -0.638
 3HL           OA     O    OC       -0.500     -0.248   -2.010   -0.864
 3HL           CA     C    CH2       0.000     -2.008   -0.339   -1.076
 3HL           HA1    H    H         0.000     -1.882    0.191   -2.022
 3HL           HA2    H    H         0.000     -2.373    0.356   -0.316
 3HL           CB     C    CH1       0.000     -3.015   -1.472   -1.256
 3HL           HB     H    H         0.000     -2.651   -2.158   -2.034
 3HL           CG2    C    CH3       0.000     -4.400   -0.967   -1.641
 3HL           HG23   H    H         0.000     -4.738   -0.277   -0.913
 3HL           HG22   H    H         0.000     -4.351   -0.490   -2.585
 3HL           HG21   H    H         0.000     -5.071   -1.784   -1.692
 3HL           OG1    O    OH1       0.000     -3.140   -2.181   -0.025
 3HL           HOG1   H    H         0.000     -2.878   -1.604    0.705
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
 3HL      OB     n/a    C      START
 3HL      C      OB     CA     .
 3HL      OA     C      .      .
 3HL      CA     C      CB     .
 3HL      HA1    CA     .      .
 3HL      HA2    CA     .      .
 3HL      CB     CA     OG1    .
 3HL      HB     CB     .      .
 3HL      CG2    CB     HG21   .
 3HL      HG23   CG2    .      .
 3HL      HG22   CG2    .      .
 3HL      HG21   CG2    .      .
 3HL      OG1    CB     HOG1   .
 3HL      HOG1   OG1    .      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
 3HL      CB     CA        single      1.524    0.020
 3HL      CA     C         single      1.510    0.020
 3HL      HA1    CA        single      1.092    0.020
 3HL      HA2    CA        single      1.092    0.020
 3HL      OG1    CB        single      1.432    0.020
 3HL      CG2    CB        single      1.524    0.020
 3HL      HB     CB        single      1.099    0.020
 3HL      HOG1   OG1       single      0.967    0.020
 3HL      HG21   CG2       single      1.059    0.020
 3HL      HG22   CG2       single      1.059    0.020
 3HL      HG23   CG2       single      1.059    0.020
 3HL      OA     C         deloc       1.250    0.020
 3HL      C      OB        deloc       1.250    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
 3HL      OB     C      OA      123.000    3.000
 3HL      OB     C      CA      118.500    3.000
 3HL      OA     C      CA      118.500    3.000
 3HL      C      CA     HA1     109.470    3.000
 3HL      C      CA     HA2     109.470    3.000
 3HL      C      CA     CB      109.470    3.000
 3HL      HA1    CA     HA2     107.900    3.000
 3HL      HA1    CA     CB      109.470    3.000
 3HL      HA2    CA     CB      109.470    3.000
 3HL      CA     CB     HB      108.340    3.000
 3HL      CA     CB     CG2     111.000    3.000
 3HL      CA     CB     OG1     109.470    3.000
 3HL      HB     CB     CG2     108.340    3.000
 3HL      HB     CB     OG1     109.470    3.000
 3HL      CG2    CB     OG1     109.470    3.000
 3HL      CB     CG2    HG23    109.470    3.000
 3HL      CB     CG2    HG22    109.470    3.000
 3HL      CB     CG2    HG21    109.470    3.000
 3HL      HG23   CG2    HG22    109.470    3.000
 3HL      HG23   CG2    HG21    109.470    3.000
 3HL      HG22   CG2    HG21    109.470    3.000
 3HL      CB     OG1    HOG1    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
 3HL      var_1    OB     C      CA     CB      -153.889   20.000   3
 3HL      var_2    C      CA     CB     OG1       58.241   20.000   3
 3HL      var_3    CA     CB     CG2    HG21    -176.395   20.000   3
 3HL      var_4    CA     CB     OG1    HOG1      23.463   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
 3HL      chir_01  CB     CA     OG1    CG2       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
 3HL      plan-1    C         0.020
 3HL      plan-1    CA        0.000
 3HL      plan-1    OA        0.000
 3HL      plan-1    OB        0.000
# ------------------------------------------------------
