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
LMR      LMR '(2S)-2-hydroxybutanedioic acid      ' non-polymer        13   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LMR
#
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
 LMR           O4B    O    OC       -0.500      0.000    0.000    0.000
 LMR           C4     C    C         0.000     -0.992    0.532   -0.546
 LMR           O4A    O    OC       -0.500     -0.833    1.312   -1.511
 LMR           C3     C    CH2       0.000     -2.381    0.232   -0.040
 LMR           H3     H    H         0.000     -2.971   -0.215   -0.843
 LMR           H3A    H    H         0.000     -2.856    1.159    0.287
 LMR           C2     C    CH1       0.000     -2.295   -0.743    1.137
 LMR           H2     H    H         0.000     -1.628   -0.330    1.907
 LMR           O2     O    OH1       0.000     -1.781   -1.995    0.681
 LMR           HO2    H    H         0.000     -2.368   -2.356    0.004
 LMR           C1     C    C         0.000     -3.670   -0.946    1.720
 LMR           O1A    O    OC       -0.500     -4.215   -2.071    1.659
 LMR           O1B    O    OC       -0.500     -4.264    0.008    2.268
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
 LMR      O4B    n/a    C4     START
 LMR      C4     O4B    C3     .
 LMR      O4A    C4     .      .
 LMR      C3     C4     C2     .
 LMR      H3     C3     .      .
 LMR      H3A    C3     .      .
 LMR      C2     C3     C1     .
 LMR      H2     C2     .      .
 LMR      O2     C2     HO2    .
 LMR      HO2    O2     .      .
 LMR      C1     C2     O1B    .
 LMR      O1A    C1     .      .
 LMR      O1B    C1     .      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
 LMR      O1A    C1        deloc       1.250    0.020
 LMR      O1B    C1        deloc       1.250    0.020
 LMR      C1     C2        single      1.500    0.020
 LMR      O2     C2        single      1.432    0.020
 LMR      C2     C3        single      1.524    0.020
 LMR      C3     C4        single      1.510    0.020
 LMR      O4A    C4        deloc       1.250    0.020
 LMR      C4     O4B       deloc       1.250    0.020
 LMR      H2     C2        single      1.099    0.020
 LMR      HO2    O2        single      0.967    0.020
 LMR      H3     C3        single      1.092    0.020
 LMR      H3A    C3        single      1.092    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
 LMR      O4B    C4     O4A     123.000    3.000
 LMR      O4B    C4     C3      118.500    3.000
 LMR      O4A    C4     C3      118.500    3.000
 LMR      C4     C3     H3      109.470    3.000
 LMR      C4     C3     H3A     109.470    3.000
 LMR      C4     C3     C2      109.470    3.000
 LMR      H3     C3     H3A     107.900    3.000
 LMR      H3     C3     C2      109.470    3.000
 LMR      H3A    C3     C2      109.470    3.000
 LMR      C3     C2     H2      108.340    3.000
 LMR      C3     C2     O2      109.470    3.000
 LMR      C3     C2     C1      109.470    3.000
 LMR      H2     C2     O2      109.470    3.000
 LMR      H2     C2     C1      108.810    3.000
 LMR      O2     C2     C1      109.470    3.000
 LMR      C2     O2     HO2     109.470    3.000
 LMR      C2     C1     O1A     118.500    3.000
 LMR      C2     C1     O1B     118.500    3.000
 LMR      O1A    C1     O1B     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
 LMR      var_1    O4B    C4     C3     C2        -0.004   20.000   3
 LMR      var_2    C4     C3     C2     C1       175.005   20.000   3
 LMR      var_3    C3     C2     O2     HO2      -59.981   20.000   1
 LMR      var_4    C3     C2     C1     O1B      -65.280   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
 LMR      chir_01  C2     C1     O2     C3        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
 LMR      plan-1    C1        0.020
 LMR      plan-1    O1A       0.020
 LMR      plan-1    O1B       0.020
 LMR      plan-1    C2        0.020
 LMR      plan-2    C4        0.020
 LMR      plan-2    C3        0.020
 LMR      plan-2    O4A       0.020
 LMR      plan-2    O4B       0.020
# ------------------------------------------------------
