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
ILX      ILX '4,5-DIHYDROXYISOLEUCINE             ' peptide            23  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ILX
#
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
 ILX           N      N    NH2       0.000      0.000    0.000    0.000
 ILX           HN1    H    H         0.000      0.912    0.404   -0.173
 ILX           HN2    H    H         0.000     -0.370   -0.013    0.942
 ILX           CA     C    CH1       0.000     -0.777   -0.562   -1.105
 ILX           HA     H    H         0.000     -0.818   -1.652   -0.968
 ILX           CB     C    CH1       0.000     -2.239   -0.037   -1.181
 ILX           HB     H    H         0.000     -2.713   -0.279   -0.219
 ILX           CG2    C    CH3       0.000     -2.247    1.495   -1.305
 ILX           HG23   H    H         0.000     -3.237    1.857   -1.190
 ILX           HG22   H    H         0.000     -1.630    1.916   -0.553
 ILX           HG21   H    H         0.000     -1.880    1.777   -2.258
 ILX           CG1    C    CH1       0.000     -3.092   -0.717   -2.283
 ILX           HG11   H    H         0.000     -2.692   -0.425   -3.265
 ILX           OG1    O    OH1       0.000     -3.010   -2.137   -2.165
 ILX           HG1    H    H         0.000     -3.482   -2.421   -1.371
 ILX           CD1    C    CH2       0.000     -4.566   -0.317   -2.220
 ILX           HD12   H    H         0.000     -4.659    0.767   -2.319
 ILX           HD13   H    H         0.000     -4.994   -0.632   -1.266
 ILX           OD1    O    OH1       0.000     -5.261   -0.954   -3.288
 ILX           HD1    H    H         0.000     -6.209   -0.948   -3.102
 ILX           C      C    C         0.000     -0.017   -0.282   -2.392
 ILX           O      O    OC       -0.500      0.653    0.748   -2.629
 ILX           OXT    O    OC       -0.500     -0.136   -1.214   -3.218
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
 ILX      N      n/a    CA     START
 ILX      HN1    N      .      .
 ILX      HN2    N      .      .
 ILX      CA     N      C      .
 ILX      HA     CA     .      .
 ILX      CB     CA     CG1    .
 ILX      HB     CB     .      .
 ILX      CG2    CB     HG21   .
 ILX      HG23   CG2    .      .
 ILX      HG22   CG2    .      .
 ILX      HG21   CG2    .      .
 ILX      CG1    CB     CD1    .
 ILX      HG11   CG1    .      .
 ILX      OG1    CG1    HG1    .
 ILX      HG1    OG1    .      .
 ILX      CD1    CG1    OD1    .
 ILX      HD12   CD1    .      .
 ILX      HD13   CD1    .      .
 ILX      OD1    CD1    HD1    .
 ILX      HD1    OD1    .      .
 ILX      C      CA     .      END
 ILX      O      C      .      .
 ILX      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
 ILX      CA     N         single      1.450    0.020
 ILX      C      CA        single      1.500    0.020
 ILX      CB     CA        single      1.524    0.020
 ILX      HA     CA        single      1.099    0.020
 ILX      O      C         deloc       1.250    0.020
 ILX      OXT    C         deloc       1.250    0.020
 ILX      CG1    CB        single      1.524    0.020
 ILX      CG2    CB        single      1.524    0.020
 ILX      HB     CB        single      1.099    0.020
 ILX      OG1    CG1       single      1.432    0.020
 ILX      CD1    CG1       single      1.524    0.020
 ILX      HG11   CG1       single      1.099    0.020
 ILX      HG1    OG1       single      0.967    0.020
 ILX      HG21   CG2       single      1.059    0.020
 ILX      HG22   CG2       single      1.059    0.020
 ILX      HG23   CG2       single      1.059    0.020
 ILX      OD1    CD1       single      1.432    0.020
 ILX      HD12   CD1       single      1.092    0.020
 ILX      HD13   CD1       single      1.092    0.020
 ILX      HD1    OD1       single      0.967    0.020
 ILX      HN1    N         single      1.010    0.020
 ILX      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
 ILX      HN1    N      HN2     120.000    3.000
 ILX      HN1    N      CA      120.000    3.000
 ILX      HN2    N      CA      120.000    3.000
 ILX      N      CA     HA      109.470    3.000
 ILX      N      CA     CB      109.470    3.000
 ILX      N      CA     C       109.470    3.000
 ILX      HA     CA     CB      108.340    3.000
 ILX      HA     CA     C       108.810    3.000
 ILX      CB     CA     C       109.470    3.000
 ILX      CA     CB     HB      108.340    3.000
 ILX      CA     CB     CG2     111.000    3.000
 ILX      CA     CB     CG1     111.000    3.000
 ILX      HB     CB     CG2     108.340    3.000
 ILX      HB     CB     CG1     108.340    3.000
 ILX      CG2    CB     CG1     111.000    3.000
 ILX      CB     CG2    HG23    109.470    3.000
 ILX      CB     CG2    HG22    109.470    3.000
 ILX      CB     CG2    HG21    109.470    3.000
 ILX      HG23   CG2    HG22    109.470    3.000
 ILX      HG23   CG2    HG21    109.470    3.000
 ILX      HG22   CG2    HG21    109.470    3.000
 ILX      CB     CG1    HG11    108.340    3.000
 ILX      CB     CG1    OG1     109.470    3.000
 ILX      CB     CG1    CD1     111.000    3.000
 ILX      HG11   CG1    OG1     109.470    3.000
 ILX      HG11   CG1    CD1     108.340    3.000
 ILX      OG1    CG1    CD1     109.470    3.000
 ILX      CG1    OG1    HG1     109.470    3.000
 ILX      CG1    CD1    HD12    109.470    3.000
 ILX      CG1    CD1    HD13    109.470    3.000
 ILX      CG1    CD1    OD1     109.470    3.000
 ILX      HD12   CD1    HD13    107.900    3.000
 ILX      HD12   CD1    OD1     109.470    3.000
 ILX      HD13   CD1    OD1     109.470    3.000
 ILX      CD1    OD1    HD1     109.470    3.000
 ILX      CA     C      O       118.500    3.000
 ILX      CA     C      OXT     118.500    3.000
 ILX      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
 ILX      var_1    HN2    N      CA     C        175.000   20.000   1
 ILX      var_2    N      CA     CB     CG1     -175.473   20.000   3
 ILX      var_3    CA     CB     CG2    HG21      69.625   20.000   3
 ILX      var_4    CA     CB     CG1    CD1      172.565   20.000   3
 ILX      var_5    CB     CG1    OG1    HG1       70.011   20.000   1
 ILX      var_6    CB     CG1    CD1    OD1      178.285   20.000   3
 ILX      var_7    CG1    CD1    OD1    HD1      161.890   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
 ILX      chir_01  CA     N      C      CB        positiv
 ILX      chir_02  CB     CA     CG1    CG2       positiv
 ILX      chir_03  CG1    CB     OG1    CD1       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
 ILX      plan-1    N         0.020
 ILX      plan-1    CA        0.020
 ILX      plan-1    HN1       0.020
 ILX      plan-1    HN2       0.020
 ILX      plan-2    C         0.020
 ILX      plan-2    CA        0.020
 ILX      plan-2    O         0.020
 ILX      plan-2    OXT       0.020
# ------------------------------------------------------
