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
OXS      OXS '2-OXALOSUCCINIC ACID                ' non-polymer        16  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OXS
#
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
 OXS           O7     O    OC       -0.500      0.000    0.000    0.000
 OXS           C6     C    C         0.000     -1.059   -0.422    0.515
 OXS           O6     O    OC       -0.500     -1.041   -1.451    1.228
 OXS           C5     C    C         0.000     -2.341    0.298    0.280
 OXS           O5     O    O         0.000     -2.359    1.291   -0.408
 OXS           C2     C    CH1       0.000     -3.616   -0.211    0.900
 OXS           H2     H    H         0.000     -3.560   -1.303    1.009
 OXS           C1     C    C         0.000     -3.803    0.419    2.255
 OXS           O2     O    OC       -0.500     -2.943    0.248    3.147
 OXS           O1     O    OC       -0.500     -4.817    1.114    2.488
 OXS           C3     C    CH2       0.000     -4.801    0.151    0.002
 OXS           H31    H    H         0.000     -4.665   -0.306   -0.981
 OXS           H32    H    H         0.000     -4.856    1.236   -0.108
 OXS           C4     C    C         0.000     -6.076   -0.358    0.622
 OXS           O3     O    OC       -0.500     -6.040   -0.971    1.712
 OXS           O4     O    OC       -0.500     -7.171   -0.167    0.048
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
 OXS      O7     n/a    C6     START
 OXS      C6     O7     C5     .
 OXS      O6     C6     .      .
 OXS      C5     C6     C2     .
 OXS      O5     C5     .      .
 OXS      C2     C5     C3     .
 OXS      H2     C2     .      .
 OXS      C1     C2     O1     .
 OXS      O2     C1     .      .
 OXS      O1     C1     .      .
 OXS      C3     C2     C4     .
 OXS      H31    C3     .      .
 OXS      H32    C3     .      .
 OXS      C4     C3     O4     .
 OXS      O3     C4     .      .
 OXS      O4     C4     .      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
 OXS      C1     C2        single      1.500    0.020
 OXS      O1     C1        deloc       1.250    0.020
 OXS      O2     C1        deloc       1.250    0.020
 OXS      C3     C2        single      1.524    0.020
 OXS      C2     C5        single      1.500    0.020
 OXS      H2     C2        single      1.099    0.020
 OXS      C4     C3        single      1.510    0.020
 OXS      H31    C3        single      1.092    0.020
 OXS      H32    C3        single      1.092    0.020
 OXS      O3     C4        deloc       1.250    0.020
 OXS      O4     C4        deloc       1.250    0.020
 OXS      C5     C6        single      1.460    0.020
 OXS      O5     C5        double      1.220    0.020
 OXS      O6     C6        deloc       1.250    0.020
 OXS      C6     O7        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
 OXS      O7     C6     O6      123.000    3.000
 OXS      O7     C6     C5      120.000    3.000
 OXS      O6     C6     C5      120.000    3.000
 OXS      C6     C5     O5      120.500    3.000
 OXS      C6     C5     C2      120.000    3.000
 OXS      O5     C5     C2      120.500    3.000
 OXS      C5     C2     H2      108.810    3.000
 OXS      C5     C2     C1      111.000    3.000
 OXS      C5     C2     C3      109.470    3.000
 OXS      H2     C2     C1      108.810    3.000
 OXS      H2     C2     C3      108.340    3.000
 OXS      C1     C2     C3      109.470    3.000
 OXS      C2     C1     O2      118.500    3.000
 OXS      C2     C1     O1      118.500    3.000
 OXS      O2     C1     O1      123.000    3.000
 OXS      C2     C3     H31     109.470    3.000
 OXS      C2     C3     H32     109.470    3.000
 OXS      C2     C3     C4      109.470    3.000
 OXS      H31    C3     H32     107.900    3.000
 OXS      H31    C3     C4      109.470    3.000
 OXS      H32    C3     C4      109.470    3.000
 OXS      C3     C4     O3      118.500    3.000
 OXS      C3     C4     O4      118.500    3.000
 OXS      O3     C4     O4      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
 OXS      var_1    O7     C6     C5     C2       179.969   20.000   1
 OXS      var_2    C6     C5     C2     C3      -149.955   20.000   3
 OXS      var_3    C5     C2     C1     O1       120.013   20.000   3
 OXS      var_4    C5     C2     C3     C4      -179.981   20.000   3
 OXS      var_5    C2     C3     C4     O4       179.941   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
 OXS      chir_01  C2     C1     C3     C5        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
 OXS      plan-1    C1        0.020
 OXS      plan-1    C2        0.020
 OXS      plan-1    O1        0.020
 OXS      plan-1    O2        0.020
 OXS      plan-2    C4        0.020
 OXS      plan-2    C3        0.020
 OXS      plan-2    O3        0.020
 OXS      plan-2    O4        0.020
 OXS      plan-3    C5        0.020
 OXS      plan-3    C2        0.020
 OXS      plan-3    C6        0.020
 OXS      plan-3    O5        0.020
 OXS      plan-4    C6        0.020
 OXS      plan-4    C5        0.020
 OXS      plan-4    O6        0.020
 OXS      plan-4    O7        0.020
# ------------------------------------------------------
