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
MLL      MLL 'METHYL L-LEUCINATE                  ' non-polymer        25  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLL
#
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
 MLL           O      O    O        -0.500      0.000    0.000    0.000
 MLL           C      C    C         0.000     -0.463    0.728    0.906
 MLL           O9     O    O2       -0.500     -0.488    1.978    0.898
 MLL           C10    C    CH3       0.000      0.066    2.715   -0.266
 MLL           H103   H    H         0.000     -0.155    2.196   -1.168
 MLL           H102   H    H         0.000     -0.357    3.689   -0.320
 MLL           H101   H    H         0.000      1.122    2.806   -0.174
 MLL           CA     C    CH1       0.000     -1.032    0.225    2.219
 MLL           HA     H    H         0.000     -1.029   -0.874    2.218
 MLL           N      N    NH2       0.000     -0.152    0.703    3.254
 MLL           H2     H    H         0.000      0.727    1.131    3.007
 MLL           H      H    H         0.000     -0.418    0.607    4.222
 MLL           CB     C    CH2       0.000     -2.470    0.725    2.393
 MLL           HB2    H    H         0.000     -2.429    1.816    2.362
 MLL           HB3    H    H         0.000     -2.798    0.402    3.383
 MLL           CG     C    CH1       0.000     -3.462    0.216    1.329
 MLL           HG     H    H         0.000     -3.122    0.565    0.344
 MLL           CD1    C    CH3       0.000     -4.882    0.737    1.560
 MLL           HD13   H    H         0.000     -5.541    0.292    0.860
 MLL           HD12   H    H         0.000     -5.194    0.494    2.542
 MLL           HD11   H    H         0.000     -4.897    1.790    1.436
 MLL           CD2    C    CH3       0.000     -3.471   -1.315    1.319
 MLL           HD23   H    H         0.000     -3.792   -1.674    2.263
 MLL           HD22   H    H         0.000     -4.132   -1.661    0.568
 MLL           HD21   H    H         0.000     -2.494   -1.674    1.121
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
 MLL      O      n/a    C      START
 MLL      C      O      CA     .
 MLL      O9     C      C10    .
 MLL      C10    O9     H101   .
 MLL      H103   C10    .      .
 MLL      H102   C10    .      .
 MLL      H101   C10    .      .
 MLL      CA     C      CB     .
 MLL      HA     CA     .      .
 MLL      N      CA     H      .
 MLL      H2     N      .      .
 MLL      H      N      .      .
 MLL      CB     CA     CG     .
 MLL      HB2    CB     .      .
 MLL      HB3    CB     .      .
 MLL      CG     CB     CD2    .
 MLL      HG     CG     .      .
 MLL      CD1    CG     HD11   .
 MLL      HD13   CD1    .      .
 MLL      HD12   CD1    .      .
 MLL      HD11   CD1    .      .
 MLL      CD2    CG     HD21   .
 MLL      HD23   CD2    .      .
 MLL      HD22   CD2    .      .
 MLL      HD21   CD2    .      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
 MLL      N      CA        single      1.450    0.020
 MLL      H      N         single      1.010    0.020
 MLL      H2     N         single      1.010    0.020
 MLL      CB     CA        single      1.524    0.020
 MLL      CA     C         single      1.500    0.020
 MLL      HA     CA        single      1.099    0.020
 MLL      CG     CB        single      1.524    0.020
 MLL      HB2    CB        single      1.092    0.020
 MLL      HB3    CB        single      1.092    0.020
 MLL      CD2    CG        single      1.524    0.020
 MLL      CD1    CG        single      1.524    0.020
 MLL      HG     CG        single      1.099    0.020
 MLL      HD21   CD2       single      1.059    0.020
 MLL      HD22   CD2       single      1.059    0.020
 MLL      HD23   CD2       single      1.059    0.020
 MLL      HD11   CD1       single      1.059    0.020
 MLL      HD12   CD1       single      1.059    0.020
 MLL      HD13   CD1       single      1.059    0.020
 MLL      C      O         deloc       1.220    0.020
 MLL      O9     C         deloc       1.454    0.020
 MLL      C10    O9        single      1.426    0.020
 MLL      H101   C10       single      1.059    0.020
 MLL      H102   C10       single      1.059    0.020
 MLL      H103   C10       single      1.059    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
 MLL      O      C      O9      119.000    3.000
 MLL      O      C      CA      120.500    3.000
 MLL      O9     C      CA      120.000    3.000
 MLL      C      O9     C10     120.000    3.000
 MLL      O9     C10    H103    109.470    3.000
 MLL      O9     C10    H102    109.470    3.000
 MLL      O9     C10    H101    109.470    3.000
 MLL      H103   C10    H102    109.470    3.000
 MLL      H103   C10    H101    109.470    3.000
 MLL      H102   C10    H101    109.470    3.000
 MLL      C      CA     HA      108.810    3.000
 MLL      C      CA     N       109.470    3.000
 MLL      C      CA     CB      109.470    3.000
 MLL      HA     CA     N       109.470    3.000
 MLL      HA     CA     CB      108.340    3.000
 MLL      N      CA     CB      109.470    3.000
 MLL      CA     N      H2      120.000    3.000
 MLL      CA     N      H       120.000    3.000
 MLL      H2     N      H       120.000    3.000
 MLL      CA     CB     HB2     109.470    3.000
 MLL      CA     CB     HB3     109.470    3.000
 MLL      CA     CB     CG      111.000    3.000
 MLL      HB2    CB     HB3     107.900    3.000
 MLL      HB2    CB     CG      109.470    3.000
 MLL      HB3    CB     CG      109.470    3.000
 MLL      CB     CG     HG      108.340    3.000
 MLL      CB     CG     CD1     111.000    3.000
 MLL      CB     CG     CD2     111.000    3.000
 MLL      HG     CG     CD1     108.340    3.000
 MLL      HG     CG     CD2     108.340    3.000
 MLL      CD1    CG     CD2     111.000    3.000
 MLL      CG     CD1    HD13    109.470    3.000
 MLL      CG     CD1    HD12    109.470    3.000
 MLL      CG     CD1    HD11    109.470    3.000
 MLL      HD13   CD1    HD12    109.470    3.000
 MLL      HD13   CD1    HD11    109.470    3.000
 MLL      HD12   CD1    HD11    109.470    3.000
 MLL      CG     CD2    HD23    109.470    3.000
 MLL      CG     CD2    HD22    109.470    3.000
 MLL      CG     CD2    HD21    109.470    3.000
 MLL      HD23   CD2    HD22    109.470    3.000
 MLL      HD23   CD2    HD21    109.470    3.000
 MLL      HD22   CD2    HD21    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
 MLL      var_1    O      C      O9     C10        0.009   20.000   1
 MLL      var_2    C      O9     C10    H101     -82.543   20.000   1
 MLL      var_3    O      C      CA     CB      -123.323   20.000   3
 MLL      var_4    C      CA     N      H        170.497   20.000   1
 MLL      var_5    C      CA     CB     CG        62.883   20.000   3
 MLL      var_6    CA     CB     CG     CD2       57.179   20.000   3
 MLL      var_7    CB     CG     CD1    HD11      65.171   20.000   3
 MLL      var_8    CB     CG     CD2    HD21     -58.334   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
 MLL      chir_01  CA     N      CB     C         negativ
 MLL      chir_02  CG     CB     CD2    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
 MLL      plan-1    N         0.020
 MLL      plan-1    CA        0.020
 MLL      plan-1    H         0.020
 MLL      plan-1    H2        0.020
 MLL      plan-2    C         0.020
 MLL      plan-2    CA        0.020
 MLL      plan-2    O         0.020
 MLL      plan-2    O9        0.020
# ------------------------------------------------------
