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
HLU      HLU 'BETA-HYDROXYLEUCINE                 ' peptide            22  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HLU
#
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
 HLU           N      N    NH2       0.000      0.000    0.000    0.000
 HLU           HN1    H    H         0.000      0.804    0.515    0.338
 HLU           HN2    H    H         0.000      0.137   -0.802   -0.603
 HLU           CA     C    CH1       0.000     -1.351    0.412    0.380
 HLU           HA     H    H         0.000     -1.841    0.808   -0.521
 HLU           CB     C    CH1       0.000     -2.209   -0.764    0.895
 HLU           HB     H    H         0.000     -2.250   -1.517    0.096
 HLU           OH     O    OH1       0.000     -1.509   -1.348    2.003
 HLU           HH     H    H         0.000     -0.576   -1.093    1.966
 HLU           CG     C    CH1       0.000     -3.668   -0.463    1.325
 HLU           HG     H    H         0.000     -3.641    0.326    2.090
 HLU           CD2    C    CH3       0.000     -4.311   -1.711    1.951
 HLU           HD23   H    H         0.000     -5.306   -1.491    2.242
 HLU           HD22   H    H         0.000     -4.318   -2.500    1.244
 HLU           HD21   H    H         0.000     -3.755   -2.009    2.803
 HLU           CD1    C    CH3       0.000     -4.547    0.026    0.174
 HLU           HD13   H    H         0.000     -4.472   -0.648   -0.640
 HLU           HD12   H    H         0.000     -5.555    0.078    0.496
 HLU           HD11   H    H         0.000     -4.225    0.987   -0.133
 HLU           C      C    C         0.000     -1.243    1.553    1.378
 HLU           O      O    OC       -0.500     -0.362    1.669    2.259
 HLU           OXT    O    OC       -0.500     -2.138    2.411    1.208
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
 HLU      N      n/a    CA     START
 HLU      HN1    N      .      .
 HLU      HN2    N      .      .
 HLU      CA     N      C      .
 HLU      HA     CA     .      .
 HLU      CB     CA     CG     .
 HLU      HB     CB     .      .
 HLU      OH     CB     HH     .
 HLU      HH     OH     .      .
 HLU      CG     CB     CD1    .
 HLU      HG     CG     .      .
 HLU      CD2    CG     HD21   .
 HLU      HD23   CD2    .      .
 HLU      HD22   CD2    .      .
 HLU      HD21   CD2    .      .
 HLU      CD1    CG     HD11   .
 HLU      HD13   CD1    .      .
 HLU      HD12   CD1    .      .
 HLU      HD11   CD1    .      .
 HLU      C      CA     .      END
 HLU      O      C      .      .
 HLU      OXT    C      .      .
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
 HLU      CA     N         single      1.450    0.020
 HLU      CB     CA        single      1.524    0.020
 HLU      C      CA        single      1.500    0.020
 HLU      HA     CA        single      1.099    0.020
 HLU      CG     CB        single      1.524    0.020
 HLU      OH     CB        single      1.432    0.020
 HLU      HB     CB        single      1.099    0.020
 HLU      CD1    CG        single      1.524    0.020
 HLU      CD2    CG        single      1.524    0.020
 HLU      HG     CG        single      1.099    0.020
 HLU      HD11   CD1       single      1.059    0.020
 HLU      HD12   CD1       single      1.059    0.020
 HLU      HD13   CD1       single      1.059    0.020
 HLU      HD21   CD2       single      1.059    0.020
 HLU      HD22   CD2       single      1.059    0.020
 HLU      HD23   CD2       single      1.059    0.020
 HLU      O      C         deloc       1.250    0.020
 HLU      OXT    C         deloc       1.250    0.020
 HLU      HH     OH        single      0.967    0.020
 HLU      HN1    N         single      1.010    0.020
 HLU      HN2    N         single      1.010    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
 HLU      HN1    N      HN2     120.000    3.000
 HLU      HN1    N      CA      120.000    3.000
 HLU      HN2    N      CA      120.000    3.000
 HLU      N      CA     HA      109.470    3.000
 HLU      N      CA     CB      109.470    3.000
 HLU      N      CA     C       109.470    3.000
 HLU      HA     CA     CB      108.340    3.000
 HLU      HA     CA     C       108.810    3.000
 HLU      CB     CA     C       109.470    3.000
 HLU      CA     CB     HB      108.340    3.000
 HLU      CA     CB     OH      109.470    3.000
 HLU      CA     CB     CG      111.000    3.000
 HLU      HB     CB     OH      109.470    3.000
 HLU      HB     CB     CG      108.340    3.000
 HLU      OH     CB     CG      109.470    3.000
 HLU      CB     OH     HH      109.470    3.000
 HLU      CB     CG     HG      108.340    3.000
 HLU      CB     CG     CD2     111.000    3.000
 HLU      CB     CG     CD1     111.000    3.000
 HLU      HG     CG     CD2     108.340    3.000
 HLU      HG     CG     CD1     108.340    3.000
 HLU      CD2    CG     CD1     111.000    3.000
 HLU      CG     CD2    HD23    109.470    3.000
 HLU      CG     CD2    HD22    109.470    3.000
 HLU      CG     CD2    HD21    109.470    3.000
 HLU      HD23   CD2    HD22    109.470    3.000
 HLU      HD23   CD2    HD21    109.470    3.000
 HLU      HD22   CD2    HD21    109.470    3.000
 HLU      CG     CD1    HD13    109.470    3.000
 HLU      CG     CD1    HD12    109.470    3.000
 HLU      CG     CD1    HD11    109.470    3.000
 HLU      HD13   CD1    HD12    109.470    3.000
 HLU      HD13   CD1    HD11    109.470    3.000
 HLU      HD12   CD1    HD11    109.470    3.000
 HLU      CA     C      O       118.500    3.000
 HLU      CA     C      OXT     118.500    3.000
 HLU      O      C      OXT     123.000    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
 HLU      var_1    HN2    N      CA     C        175.000   20.000   1
 HLU      var_2    N      CA     CB     CG      -179.697   20.000   3
 HLU      var_3    CA     CB     OH     HH       -19.650   20.000   1
 HLU      var_4    CA     CB     CG     CD1       63.754   20.000   3
 HLU      var_5    CB     CG     CD2    HD21      59.913   20.000   3
 HLU      var_6    CB     CG     CD1    HD11     -68.200   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
 HLU      chir_01  CA     N      CB     C         negativ
 HLU      chir_02  CB     CA     CG     OH        positiv
 HLU      chir_03  CG     CB     CD1    CD2       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
 HLU      plan-1    N         0.020
 HLU      plan-1    CA        0.020
 HLU      plan-1    HN1       0.020
 HLU      plan-1    HN2       0.020
 HLU      plan-2    C         0.020
 HLU      plan-2    CA        0.020
 HLU      plan-2    O         0.020
 HLU      plan-2    OXT       0.020
# ------------------------------------------------------
