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
MHL      MHL 'N-METHYL-4-HYDROXY-LEUCINE          ' M-peptide          25  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHL
#
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
 MHL           OXT    O    OC       -0.500      0.000    0.000    0.000
 MHL           C      C    C         0.000     -0.576   -1.096    0.177
 MHL           O      O    OC       -0.500      0.074   -2.163    0.103
 MHL           CA     C    CH1       0.000     -2.050   -1.132    0.478
 MHL           HA     H    H         0.000     -2.276   -2.009    1.101
 MHL           N      N    NH1       0.000     -2.433    0.089    1.196
 MHL           H      H    H         0.000     -2.831    0.926    0.794
 MHL           CN     C    CH3       0.000     -2.127   -0.141    2.615
 MHL           HN3    H    H         0.000     -2.680   -0.973    2.970
 MHL           HN2    H    H         0.000     -1.091   -0.335    2.730
 MHL           HN1    H    H         0.000     -2.386    0.718    3.181
 MHL           CB     C    CH2       0.000     -2.837   -1.221   -0.830
 MHL           HB2    H    H         0.000     -3.905   -1.142   -0.619
 MHL           HB3    H    H         0.000     -2.633   -2.180   -1.312
 MHL           CG     C    CT        0.000     -2.412   -0.081   -1.759
 MHL           OD3    O    OH1       0.000     -1.048   -0.262   -2.139
 MHL           HD3    H    H         0.000     -0.952   -1.107   -2.601
 MHL           CD2    C    CH3       0.000     -2.567    1.254   -1.030
 MHL           HD23   H    H         0.000     -1.855    1.315   -0.247
 MHL           HD22   H    H         0.000     -2.410    2.050   -1.711
 MHL           HD21   H    H         0.000     -3.543    1.325   -0.624
 MHL           CD1    C    CH3       0.000     -3.295   -0.085   -3.008
 MHL           HD13   H    H         0.000     -3.189   -1.010   -3.514
 MHL           HD12   H    H         0.000     -4.308    0.048   -2.727
 MHL           HD11   H    H         0.000     -3.002    0.703   -3.652
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
 MHL      OXT    n/a    C      START
 MHL      C      OXT    CA     .
 MHL      O      C      .      .
 MHL      CA     C      CB     .
 MHL      HA     CA     .      .
 MHL      N      CA     CN     .
 MHL      H      N      .      .
 MHL      CN     N      HN1    .
 MHL      HN3    CN     .      .
 MHL      HN2    CN     .      .
 MHL      HN1    CN     .      .
 MHL      CB     CA     CG     .
 MHL      HB2    CB     .      .
 MHL      HB3    CB     .      .
 MHL      CG     CB     CD1    .
 MHL      OD3    CG     HD3    .
 MHL      HD3    OD3    .      .
 MHL      CD2    CG     HD21   .
 MHL      HD23   CD2    .      .
 MHL      HD22   CD2    .      .
 MHL      HD21   CD2    .      .
 MHL      CD1    CG     HD11   .
 MHL      HD13   CD1    .      .
 MHL      HD12   CD1    .      .
 MHL      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
 MHL      N      CA        single      1.450    0.020
 MHL      CN     N         single      1.450    0.020
 MHL      H      N         single      1.010    0.020
 MHL      CB     CA        single      1.524    0.020
 MHL      CA     C         single      1.500    0.020
 MHL      HA     CA        single      1.099    0.020
 MHL      CG     CB        single      1.524    0.020
 MHL      HB2    CB        single      1.092    0.020
 MHL      HB3    CB        single      1.092    0.020
 MHL      CD1    CG        single      1.524    0.020
 MHL      CD2    CG        single      1.524    0.020
 MHL      OD3    CG        single      1.432    0.020
 MHL      HD11   CD1       single      1.059    0.020
 MHL      HD12   CD1       single      1.059    0.020
 MHL      HD13   CD1       single      1.059    0.020
 MHL      HD21   CD2       single      1.059    0.020
 MHL      HD22   CD2       single      1.059    0.020
 MHL      HD23   CD2       single      1.059    0.020
 MHL      O      C         deloc       1.250    0.020
 MHL      C      OXT       deloc       1.250    0.020
 MHL      HN1    CN        single      1.059    0.020
 MHL      HN2    CN        single      1.059    0.020
 MHL      HN3    CN        single      1.059    0.020
 MHL      HD3    OD3       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
 MHL      OXT    C      O       123.000    3.000
 MHL      OXT    C      CA      118.500    3.000
 MHL      O      C      CA      118.500    3.000
 MHL      C      CA     HA      108.810    3.000
 MHL      C      CA     N       111.600    3.000
 MHL      C      CA     CB      109.470    3.000
 MHL      HA     CA     N       108.550    3.000
 MHL      HA     CA     CB      108.340    3.000
 MHL      N      CA     CB      110.000    3.000
 MHL      CA     N      H       118.500    3.000
 MHL      CA     N      CN      120.000    3.000
 MHL      H      N      CN      118.500    3.000
 MHL      N      CN     HN3     109.470    3.000
 MHL      N      CN     HN2     109.470    3.000
 MHL      N      CN     HN1     109.470    3.000
 MHL      HN3    CN     HN2     109.470    3.000
 MHL      HN3    CN     HN1     109.470    3.000
 MHL      HN2    CN     HN1     109.470    3.000
 MHL      CA     CB     HB2     109.470    3.000
 MHL      CA     CB     HB3     109.470    3.000
 MHL      CA     CB     CG      111.000    3.000
 MHL      HB2    CB     HB3     107.900    3.000
 MHL      HB2    CB     CG      109.470    3.000
 MHL      HB3    CB     CG      109.470    3.000
 MHL      CB     CG     OD3     109.470    3.000
 MHL      CB     CG     CD2     111.000    3.000
 MHL      CB     CG     CD1     111.000    3.000
 MHL      OD3    CG     CD2     109.470    3.000
 MHL      OD3    CG     CD1     109.470    3.000
 MHL      CD2    CG     CD1     111.000    3.000
 MHL      CG     OD3    HD3     109.470    3.000
 MHL      CG     CD2    HD23    109.470    3.000
 MHL      CG     CD2    HD22    109.470    3.000
 MHL      CG     CD2    HD21    109.470    3.000
 MHL      HD23   CD2    HD22    109.470    3.000
 MHL      HD23   CD2    HD21    109.470    3.000
 MHL      HD22   CD2    HD21    109.470    3.000
 MHL      CG     CD1    HD13    109.470    3.000
 MHL      CG     CD1    HD12    109.470    3.000
 MHL      CG     CD1    HD11    109.470    3.000
 MHL      HD13   CD1    HD12    109.470    3.000
 MHL      HD13   CD1    HD11    109.470    3.000
 MHL      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
 MHL      var_1    OXT    C      CA     CB        90.002   20.000   3
 MHL      var_2    C      CA     N      CN       -83.390   20.000   3
 MHL      var_3    CA     N      CN     HN1      179.933   20.000   1
 MHL      var_4    C      CA     CB     CG       -54.058   20.000   3
 MHL      var_5    CA     CB     CG     CD1     -174.365   20.000   1
 MHL      var_6    CB     CG     OD3    HD3       60.065   20.000   1
 MHL      var_7    CB     CG     CD2    HD21     -51.815   20.000   1
 MHL      var_8    CB     CG     CD1    HD11    -179.977   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
 MHL      chir_01  CA     N      CB     C         negativ
 MHL      chir_02  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
 MHL      plan-1    N         0.020
 MHL      plan-1    CA        0.020
 MHL      plan-1    CN        0.020
 MHL      plan-1    H         0.020
 MHL      plan-2    C         0.020
 MHL      plan-2    CA        0.020
 MHL      plan-2    O         0.020
 MHL      plan-2    OXT       0.020
# ------------------------------------------------------
