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
1LU      1LU '(2S)-2-hydroxy-4-methyl-pentanoic ac' non-polymer        20   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_1LU
#
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
 1LU           OXT    O    OC       -0.500      0.000    0.000    0.000
 1LU           C      C    C         0.000     -0.751    0.994   -0.114
 1LU           O      O    OC       -0.500     -0.312    2.059   -0.602
 1LU           CA     C    CH1       0.000     -2.188    0.908    0.337
 1LU           HA     H    H         0.000     -2.224    0.583    1.386
 1LU           OS     O    OH1       0.000     -2.802    2.192    0.214
 1LU           HOS    H    H         0.000     -2.770    2.477   -0.710
 1LU           CB     C    CH2       0.000     -2.936   -0.102   -0.536
 1LU           HB1    H    H         0.000     -2.430   -1.068   -0.490
 1LU           HB2    H    H         0.000     -2.950    0.251   -1.569
 1LU           CG     C    CH1       0.000     -4.371   -0.251   -0.027
 1LU           HG     H    H         0.000     -4.846    0.739    0.025
 1LU           CD2    C    CH3       0.000     -4.354   -0.882    1.367
 1LU           HD23   H    H         0.000     -5.347   -0.986    1.721
 1LU           HD22   H    H         0.000     -3.896   -1.836    1.318
 1LU           HD21   H    H         0.000     -3.807   -0.262    2.030
 1LU           CD1    C    CH3       0.000     -5.161   -1.146   -0.983
 1LU           HD13   H    H         0.000     -4.671   -2.080   -1.080
 1LU           HD12   H    H         0.000     -6.137   -1.298   -0.601
 1LU           HD11   H    H         0.000     -5.224   -0.681   -1.933
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
 1LU      OXT    n/a    C      START
 1LU      C      OXT    CA     .
 1LU      O      C      .      .
 1LU      CA     C      CB     .
 1LU      HA     CA     .      .
 1LU      OS     CA     HOS    .
 1LU      HOS    OS     .      .
 1LU      CB     CA     CG     .
 1LU      HB1    CB     .      .
 1LU      HB2    CB     .      .
 1LU      CG     CB     CD1    .
 1LU      HG     CG     .      .
 1LU      CD2    CG     HD21   .
 1LU      HD23   CD2    .      .
 1LU      HD22   CD2    .      .
 1LU      HD21   CD2    .      .
 1LU      CD1    CG     HD11   .
 1LU      HD13   CD1    .      .
 1LU      HD12   CD1    .      .
 1LU      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
 1LU      OS     CA        single      1.432    0.020
 1LU      HOS    OS        single      0.967    0.020
 1LU      CA     C         single      1.500    0.020
 1LU      CB     CA        single      1.524    0.020
 1LU      HA     CA        single      1.099    0.020
 1LU      O      C         deloc       1.250    0.020
 1LU      C      OXT       deloc       1.250    0.020
 1LU      CG     CB        single      1.524    0.020
 1LU      HB1    CB        single      1.092    0.020
 1LU      HB2    CB        single      1.092    0.020
 1LU      CD1    CG        single      1.524    0.020
 1LU      CD2    CG        single      1.524    0.020
 1LU      HG     CG        single      1.099    0.020
 1LU      HD11   CD1       single      1.059    0.020
 1LU      HD12   CD1       single      1.059    0.020
 1LU      HD13   CD1       single      1.059    0.020
 1LU      HD21   CD2       single      1.059    0.020
 1LU      HD22   CD2       single      1.059    0.020
 1LU      HD23   CD2       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
 1LU      OXT    C      O       123.000    3.000
 1LU      OXT    C      CA      118.500    3.000
 1LU      O      C      CA      118.500    3.000
 1LU      C      CA     HA      108.810    3.000
 1LU      C      CA     OS      109.470    3.000
 1LU      C      CA     CB      109.470    3.000
 1LU      HA     CA     OS      109.470    3.000
 1LU      HA     CA     CB      108.340    3.000
 1LU      OS     CA     CB      109.470    3.000
 1LU      CA     OS     HOS     109.470    3.000
 1LU      CA     CB     HB1     109.470    3.000
 1LU      CA     CB     HB2     109.470    3.000
 1LU      CA     CB     CG      111.000    3.000
 1LU      HB1    CB     HB2     107.900    3.000
 1LU      HB1    CB     CG      109.470    3.000
 1LU      HB2    CB     CG      109.470    3.000
 1LU      CB     CG     HG      108.340    3.000
 1LU      CB     CG     CD2     111.000    3.000
 1LU      CB     CG     CD1     111.000    3.000
 1LU      HG     CG     CD2     108.340    3.000
 1LU      HG     CG     CD1     108.340    3.000
 1LU      CD2    CG     CD1     111.000    3.000
 1LU      CG     CD2    HD23    109.470    3.000
 1LU      CG     CD2    HD22    109.470    3.000
 1LU      CG     CD2    HD21    109.470    3.000
 1LU      HD23   CD2    HD22    109.470    3.000
 1LU      HD23   CD2    HD21    109.470    3.000
 1LU      HD22   CD2    HD21    109.470    3.000
 1LU      CG     CD1    HD13    109.470    3.000
 1LU      CG     CD1    HD12    109.470    3.000
 1LU      CG     CD1    HD11    109.470    3.000
 1LU      HD13   CD1    HD12    109.470    3.000
 1LU      HD13   CD1    HD11    109.470    3.000
 1LU      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
 1LU      var_1    OXT    C      CA     CB       -65.057   20.000   3
 1LU      var_2    C      CA     OS     HOS       60.000   20.000   1
 1LU      var_3    C      CA     CB     CG       176.670   20.000   3
 1LU      var_4    CA     CB     CG     CD1      174.138   20.000   3
 1LU      var_5    CB     CG     CD2    HD21      60.002   20.000   3
 1LU      var_6    CB     CG     CD1    HD11     -63.442   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
 1LU      chir_01  CA     OS     C      CB        positiv
 1LU      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
 1LU      plan-1    C         0.020
 1LU      plan-1    CA        0.000
 1LU      plan-1    O         0.000
 1LU      plan-1    OXT       0.000
# ------------------------------------------------------
