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
DMR      DMR '2-HYDROXY-SUCCINIC ACID             ' non-polymer        13   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMR
#
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
 DMR           O4B    O    OC       -0.500      0.000    0.000    0.000
 DMR           C4     C    C         0.000     -0.993    0.533    0.544
 DMR           O4A    O    OC       -0.500     -0.833    1.315    1.507
 DMR           C3     C    CH2       0.000     -2.380    0.232    0.038
 DMR           H31    H    H         0.000     -2.856    1.158   -0.291
 DMR           H32    H    H         0.000     -2.971   -0.213    0.841
 DMR           C2     C    CH1       0.000     -2.294   -0.745   -1.136
 DMR           H21    H    H         0.000     -1.627   -0.335   -1.907
 DMR           O2     O    OH1       0.000     -1.779   -1.997   -0.677
 DMR           HO21   H    H         0.000     -2.366   -2.358    0.001
 DMR           C1     C    C         0.000     -3.668   -0.952   -1.718
 DMR           O1A    O    OC       -0.500     -4.213   -2.076   -1.657
 DMR           O1B    O    OC       -0.500     -4.267    0.004   -2.260
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
 DMR      O4B    n/a    C4     START
 DMR      C4     O4B    C3     .
 DMR      O4A    C4     .      .
 DMR      C3     C4     C2     .
 DMR      H31    C3     .      .
 DMR      H32    C3     .      .
 DMR      C2     C3     C1     .
 DMR      H21    C2     .      .
 DMR      O2     C2     HO21   .
 DMR      HO21   O2     .      .
 DMR      C1     C2     O1B    .
 DMR      O1A    C1     .      .
 DMR      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
 DMR      O1A    C1        deloc       1.250    0.020
 DMR      O1B    C1        deloc       1.250    0.020
 DMR      C1     C2        single      1.500    0.020
 DMR      O2     C2        single      1.432    0.020
 DMR      C2     C3        single      1.524    0.020
 DMR      H21    C2        single      1.099    0.020
 DMR      HO21   O2        single      0.967    0.020
 DMR      C3     C4        single      1.510    0.020
 DMR      H31    C3        single      1.092    0.020
 DMR      H32    C3        single      1.092    0.020
 DMR      O4A    C4        deloc       1.250    0.020
 DMR      C4     O4B       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
 DMR      O4B    C4     O4A     123.000    3.000
 DMR      O4B    C4     C3      118.500    3.000
 DMR      O4A    C4     C3      118.500    3.000
 DMR      C4     C3     H31     109.470    3.000
 DMR      C4     C3     H32     109.470    3.000
 DMR      C4     C3     C2      109.470    3.000
 DMR      H31    C3     H32     107.900    3.000
 DMR      H31    C3     C2      109.470    3.000
 DMR      H32    C3     C2      109.470    3.000
 DMR      C3     C2     H21     108.340    3.000
 DMR      C3     C2     O2      109.470    3.000
 DMR      C3     C2     C1      109.470    3.000
 DMR      H21    C2     O2      109.470    3.000
 DMR      H21    C2     C1      108.810    3.000
 DMR      O2     C2     C1      109.470    3.000
 DMR      C2     O2     HO21    109.470    3.000
 DMR      C2     C1     O1A     118.500    3.000
 DMR      C2     C1     O1B     118.500    3.000
 DMR      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
 DMR      var_1    O4B    C4     C3     C2         0.024   20.000   3
 DMR      var_2    C4     C3     C2     C1      -175.060   20.000   3
 DMR      var_3    C3     C2     O2     HO21      60.001   20.000   1
 DMR      var_4    C3     C2     C1     O1B       64.749   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
 DMR      chir_01  C2     C1     O2     C3        positiv
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
 DMR      plan-1    C1        0.020
 DMR      plan-1    O1A       0.020
 DMR      plan-1    O1B       0.020
 DMR      plan-1    C2        0.020
 DMR      plan-2    C4        0.020
 DMR      plan-2    C3        0.020
 DMR      plan-2    O4A       0.020
 DMR      plan-2    O4B       0.020
# ------------------------------------------------------
