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
HLE      HLE '3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC' non-polymer        28  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HLE
#
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
 HLE           O2     O    O         0.000      0.000    0.000    0.000
 HLE           C2     C    C         0.000     -0.867    0.563    0.632
 HLE           N      N    NH1       0.000     -0.596    1.053    1.858
 HLE           HN     H    H         0.000     -1.319    1.523    2.385
 HLE           OH     O    OH1       0.000      0.701    0.909    2.407
 HLE           HO     H    H         0.000      0.903    1.259    3.290
 HLE           C1     C    CH1       0.000     -2.248    0.718    0.048
 HLE           H1     H    H         0.000     -2.495    1.786   -0.032
 HLE           O3     O    OH1       0.000     -2.285    0.122   -1.250
 HLE           HO3    H    H         0.000     -2.067   -0.817   -1.179
 HLE           CA     C    CH1       0.000     -3.265    0.026    0.956
 HLE           HA     H    H         0.000     -3.236    0.483    1.955
 HLE           C      C    C1        0.000     -2.926   -1.439    1.064
 HLE           H      H    H         0.000     -2.984   -2.071    0.194
 HLE           O      O    O         0.000     -2.590   -1.903    2.127
 HLE           CB     C    CH2       0.000     -4.667    0.181    0.363
 HLE           HB1    H    H         0.000     -4.721   -0.355   -0.586
 HLE           HB2    H    H         0.000     -4.874    1.240    0.194
 HLE           CG     C    CH1       0.000     -5.699   -0.393    1.334
 HLE           HG     H    H         0.000     -5.429   -1.428    1.585
 HLE           CD2    C    CH3       0.000     -7.082   -0.372    0.682
 HLE           HD23   H    H         0.000     -7.045   -0.884   -0.245
 HLE           HD22   H    H         0.000     -7.782   -0.848    1.319
 HLE           HD21   H    H         0.000     -7.381    0.631    0.517
 HLE           CD1    C    CH3       0.000     -5.724    0.451    2.609
 HLE           HD13   H    H         0.000     -4.766    0.437    3.062
 HLE           HD12   H    H         0.000     -5.985    1.449    2.369
 HLE           HD11   H    H         0.000     -6.438    0.054    3.283
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
 HLE      O2     n/a    C2     START
 HLE      C2     O2     C1     .
 HLE      N      C2     OH     .
 HLE      HN     N      .      .
 HLE      OH     N      HO     .
 HLE      HO     OH     .      .
 HLE      C1     C2     CA     .
 HLE      H1     C1     .      .
 HLE      O3     C1     HO3    .
 HLE      HO3    O3     .      .
 HLE      CA     C1     CB     .
 HLE      HA     CA     .      .
 HLE      C      CA     O      .
 HLE      H      C      .      .
 HLE      O      C      .      .
 HLE      CB     CA     CG     .
 HLE      HB1    CB     .      .
 HLE      HB2    CB     .      .
 HLE      CG     CB     CD1    .
 HLE      HG     CG     .      .
 HLE      CD2    CG     HD21   .
 HLE      HD23   CD2    .      .
 HLE      HD22   CD2    .      .
 HLE      HD21   CD2    .      .
 HLE      CD1    CG     HD11   .
 HLE      HD13   CD1    .      .
 HLE      HD12   CD1    .      .
 HLE      HD11   CD1    .      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
 HLE      OH     N         single      1.392    0.020
 HLE      N      C2        single      1.330    0.020
 HLE      HN     N         single      1.010    0.020
 HLE      HO     OH        single      0.967    0.020
 HLE      CB     CA        single      1.524    0.020
 HLE      C      CA        single      1.510    0.020
 HLE      CA     C1        single      1.524    0.020
 HLE      HA     CA        single      1.099    0.020
 HLE      CG     CB        single      1.524    0.020
 HLE      HB1    CB        single      1.092    0.020
 HLE      HB2    CB        single      1.092    0.020
 HLE      CD1    CG        single      1.524    0.020
 HLE      CD2    CG        single      1.524    0.020
 HLE      HG     CG        single      1.099    0.020
 HLE      HD11   CD1       single      1.059    0.020
 HLE      HD12   CD1       single      1.059    0.020
 HLE      HD13   CD1       single      1.059    0.020
 HLE      HD21   CD2       single      1.059    0.020
 HLE      HD22   CD2       single      1.059    0.020
 HLE      HD23   CD2       single      1.059    0.020
 HLE      O      C         double      1.220    0.020
 HLE      H      C         single      1.077    0.020
 HLE      O3     C1        single      1.432    0.020
 HLE      C1     C2        single      1.500    0.020
 HLE      H1     C1        single      1.099    0.020
 HLE      HO3    O3        single      0.967    0.020
 HLE      C2     O2        double      1.220    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
 HLE      O2     C2     N       123.000    3.000
 HLE      O2     C2     C1      120.500    3.000
 HLE      N      C2     C1      116.500    3.000
 HLE      C2     N      HN      120.000    3.000
 HLE      C2     N      OH      120.000    3.000
 HLE      HN     N      OH      120.200    3.000
 HLE      N      OH     HO      120.000    3.000
 HLE      C2     C1     H1      108.810    3.000
 HLE      C2     C1     O3      109.470    3.000
 HLE      C2     C1     CA      109.470    3.000
 HLE      H1     C1     O3      109.470    3.000
 HLE      H1     C1     CA      108.340    3.000
 HLE      O3     C1     CA      109.470    3.000
 HLE      C1     O3     HO3     109.470    3.000
 HLE      C1     CA     HA      108.340    3.000
 HLE      C1     CA     C       109.470    3.000
 HLE      C1     CA     CB      111.000    3.000
 HLE      HA     CA     C       108.810    3.000
 HLE      HA     CA     CB      108.340    3.000
 HLE      C      CA     CB      109.470    3.000
 HLE      CA     C      H       120.000    3.000
 HLE      CA     C      O       120.500    3.000
 HLE      H      C      O       123.000    3.000
 HLE      CA     CB     HB1     109.470    3.000
 HLE      CA     CB     HB2     109.470    3.000
 HLE      CA     CB     CG      111.000    3.000
 HLE      HB1    CB     HB2     107.900    3.000
 HLE      HB1    CB     CG      109.470    3.000
 HLE      HB2    CB     CG      109.470    3.000
 HLE      CB     CG     HG      108.340    3.000
 HLE      CB     CG     CD2     111.000    3.000
 HLE      CB     CG     CD1     111.000    3.000
 HLE      HG     CG     CD2     108.340    3.000
 HLE      HG     CG     CD1     108.340    3.000
 HLE      CD2    CG     CD1     111.000    3.000
 HLE      CG     CD2    HD23    109.470    3.000
 HLE      CG     CD2    HD22    109.470    3.000
 HLE      CG     CD2    HD21    109.470    3.000
 HLE      HD23   CD2    HD22    109.470    3.000
 HLE      HD23   CD2    HD21    109.470    3.000
 HLE      HD22   CD2    HD21    109.470    3.000
 HLE      CG     CD1    HD13    109.470    3.000
 HLE      CG     CD1    HD12    109.470    3.000
 HLE      CG     CD1    HD11    109.470    3.000
 HLE      HD13   CD1    HD12    109.470    3.000
 HLE      HD13   CD1    HD11    109.470    3.000
 HLE      HD12   CD1    HD11    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
 HLE      CONST_1  O2     C2     N      OH         0.000    0.000   0
 HLE      var_1    C2     N      OH     HO      -179.975   20.000   1
 HLE      var_2    O2     C2     C1     CA       120.061   20.000   3
 HLE      var_3    C2     C1     O3     HO3       59.967   20.000   1
 HLE      var_4    C2     C1     CA     CB      -179.964   20.000   3
 HLE      var_5    C1     CA     C      O        115.029   20.000   1
 HLE      var_6    C1     CA     CB     CG      -174.665   20.000   3
 HLE      var_7    CA     CB     CG     CD1       65.849   20.000   3
 HLE      var_8    CB     CG     CD2    HD21     -64.985   20.000   3
 HLE      var_9    CB     CG     CD1    HD11    -179.934   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
 HLE      chir_01  CA     CB     C      C1        negativ
 HLE      chir_02  CG     CB     CD1    CD2       negativ
 HLE      chir_03  C1     CA     O3     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
 HLE      plan-1    N         0.020
 HLE      plan-1    OH        0.020
 HLE      plan-1    C2        0.020
 HLE      plan-1    HN        0.020
 HLE      plan-2    C         0.020
 HLE      plan-2    CA        0.020
 HLE      plan-2    O         0.020
 HLE      plan-2    H         0.020
 HLE      plan-3    C2        0.020
 HLE      plan-3    N         0.020
 HLE      plan-3    C1        0.020
 HLE      plan-3    O2        0.020
 HLE      plan-3    HN        0.020
# ------------------------------------------------------
