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
LML      LML 'ISOBUTYL MALONIC ACID               ' non-polymer        21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LML
#
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
 LML           O2     O    OC       -0.500      0.000    0.000    0.000
 LML           C      C    C         0.000     -1.090    0.326    0.521
 LML           O      O    OC       -0.500     -1.115    1.183    1.432
 LML           CA     C    CH1       0.000     -2.371   -0.311    0.050
 LML           HA     H    H         0.000     -2.319   -1.398    0.204
 LML           C1     C    C         0.000     -2.566   -0.021   -1.416
 LML           OXT    O    OC       -0.500     -1.714   -0.403   -2.249
 LML           O1     O    OC       -0.500     -3.581    0.602   -1.801
 LML           CB     C    CH2       0.000     -3.547    0.261    0.843
 LML           HB1    H    H         0.000     -4.475   -0.201    0.500
 LML           HB2    H    H         0.000     -3.599    1.340    0.687
 LML           CG     C    CH1       0.000     -3.349   -0.033    2.331
 LML           HG     H    H         0.000     -2.414    0.431    2.675
 LML           CD2    C    CH3       0.000     -3.276   -1.546    2.547
 LML           HD23   H    H         0.000     -2.462   -1.944    1.997
 LML           HD22   H    H         0.000     -3.139   -1.752    3.577
 LML           HD21   H    H         0.000     -4.177   -1.995    2.215
 LML           CD1    C    CH3       0.000     -4.524    0.537    3.126
 LML           HD13   H    H         0.000     -4.575    1.585    2.978
 LML           HD12   H    H         0.000     -5.425    0.090    2.795
 LML           HD11   H    H         0.000     -4.387    0.334    4.156
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
 LML      O2     n/a    C      START
 LML      C      O2     CA     .
 LML      O      C      .      .
 LML      CA     C      CB     .
 LML      HA     CA     .      .
 LML      C1     CA     O1     .
 LML      OXT    C1     .      .
 LML      O1     C1     .      .
 LML      CB     CA     CG     .
 LML      HB1    CB     .      .
 LML      HB2    CB     .      .
 LML      CG     CB     CD1    .
 LML      HG     CG     .      .
 LML      CD2    CG     HD21   .
 LML      HD23   CD2    .      .
 LML      HD22   CD2    .      .
 LML      HD21   CD2    .      .
 LML      CD1    CG     HD11   .
 LML      HD13   CD1    .      .
 LML      HD12   CD1    .      .
 LML      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
 LML      O1     C1        deloc       1.250    0.020
 LML      OXT    C1        deloc       1.250    0.020
 LML      C1     CA        single      1.500    0.020
 LML      CB     CA        single      1.524    0.020
 LML      CA     C         single      1.500    0.020
 LML      HA     CA        single      1.099    0.020
 LML      CG     CB        single      1.524    0.020
 LML      HB1    CB        single      1.092    0.020
 LML      HB2    CB        single      1.092    0.020
 LML      CD1    CG        single      1.524    0.020
 LML      CD2    CG        single      1.524    0.020
 LML      HG     CG        single      1.099    0.020
 LML      HD11   CD1       single      1.059    0.020
 LML      HD12   CD1       single      1.059    0.020
 LML      HD13   CD1       single      1.059    0.020
 LML      HD21   CD2       single      1.059    0.020
 LML      HD22   CD2       single      1.059    0.020
 LML      HD23   CD2       single      1.059    0.020
 LML      O      C         deloc       1.250    0.020
 LML      C      O2        deloc       1.250    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
 LML      O2     C      O       123.000    3.000
 LML      O2     C      CA      118.500    3.000
 LML      O      C      CA      118.500    3.000
 LML      C      CA     HA      108.810    3.000
 LML      C      CA     C1      111.000    3.000
 LML      C      CA     CB      109.470    3.000
 LML      HA     CA     C1      108.810    3.000
 LML      HA     CA     CB      108.340    3.000
 LML      C1     CA     CB      109.470    3.000
 LML      CA     C1     OXT     118.500    3.000
 LML      CA     C1     O1      118.500    3.000
 LML      OXT    C1     O1      123.000    3.000
 LML      CA     CB     HB1     109.470    3.000
 LML      CA     CB     HB2     109.470    3.000
 LML      CA     CB     CG      111.000    3.000
 LML      HB1    CB     HB2     107.900    3.000
 LML      HB1    CB     CG      109.470    3.000
 LML      HB2    CB     CG      109.470    3.000
 LML      CB     CG     HG      108.340    3.000
 LML      CB     CG     CD2     111.000    3.000
 LML      CB     CG     CD1     111.000    3.000
 LML      HG     CG     CD2     108.340    3.000
 LML      HG     CG     CD1     108.340    3.000
 LML      CD2    CG     CD1     111.000    3.000
 LML      CG     CD2    HD23    109.470    3.000
 LML      CG     CD2    HD22    109.470    3.000
 LML      CG     CD2    HD21    109.470    3.000
 LML      HD23   CD2    HD22    109.470    3.000
 LML      HD23   CD2    HD21    109.470    3.000
 LML      HD22   CD2    HD21    109.470    3.000
 LML      CG     CD1    HD13    109.470    3.000
 LML      CG     CD1    HD12    109.470    3.000
 LML      CG     CD1    HD11    109.470    3.000
 LML      HD13   CD1    HD12    109.470    3.000
 LML      HD13   CD1    HD11    109.470    3.000
 LML      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
 LML      var_1    O2     C      CA     CB      -179.921   20.000   3
 LML      var_2    C      CA     C1     O1      -120.103   20.000   3
 LML      var_3    C      CA     CB     CG       -60.001   20.000   3
 LML      var_4    CA     CB     CG     CD1     -179.982   20.000   3
 LML      var_5    CB     CG     CD2    HD21     -59.981   20.000   3
 LML      var_6    CB     CG     CD1    HD11     179.966   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
 LML      chir_01  CA     C1     CB     C         positiv
 LML      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
 LML      plan-1    C1        0.020
 LML      plan-1    O1        0.020
 LML      plan-1    OXT       0.020
 LML      plan-1    CA        0.020
 LML      plan-2    C         0.020
 LML      plan-2    CA        0.020
 LML      plan-2    O         0.020
 LML      plan-2    O2        0.020
# ------------------------------------------------------
