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
MLI      MLI 'MALONATE ION                        ' non-polymer         9   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLI
#
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
 MLI           O9     O    OC       -0.500      0.000    0.000    0.000
 MLI           C3     C    C         0.000     -1.251   -0.013    0.000
 MLI           O8     O    OC       -0.500     -1.864   -1.103    0.001
 MLI           C1     C    CH2       0.000     -2.018    1.284    0.000
 MLI           H11    H    H         0.000     -1.759    1.859   -0.892
 MLI           H12    H    H         0.000     -1.759    1.859    0.891
 MLI           C2     C    C         0.000     -3.496    0.993    0.000
 MLI           O6     O    OC       -0.500     -3.901   -0.191    0.001
 MLI           O7     O    OC       -0.500     -4.319    1.935    0.005
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
 MLI      O9     n/a    C3     START
 MLI      C3     O9     C1     .
 MLI      O8     C3     .      .
 MLI      C1     C3     C2     .
 MLI      H11    C1     .      .
 MLI      H12    C1     .      .
 MLI      C2     C1     O7     .
 MLI      O6     C2     .      .
 MLI      O7     C2     .      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
 MLI      C2     C1        single      1.510    0.020
 MLI      C1     C3        single      1.510    0.020
 MLI      H11    C1        single      1.092    0.020
 MLI      H12    C1        single      1.092    0.020
 MLI      O6     C2        deloc       1.250    0.020
 MLI      O7     C2        deloc       1.250    0.020
 MLI      O8     C3        deloc       1.250    0.020
 MLI      C3     O9        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
 MLI      O9     C3     O8      123.000    3.000
 MLI      O9     C3     C1      118.500    3.000
 MLI      O8     C3     C1      118.500    3.000
 MLI      C3     C1     H11     109.470    3.000
 MLI      C3     C1     H12     109.470    3.000
 MLI      C3     C1     C2      109.470    3.000
 MLI      H11    C1     H12     107.900    3.000
 MLI      H11    C1     C2      109.470    3.000
 MLI      H12    C1     C2      109.470    3.000
 MLI      C1     C2     O6      118.500    3.000
 MLI      C1     C2     O7      118.500    3.000
 MLI      O6     C2     O7      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
 MLI      var_1    O9     C3     C1     C2      -179.996   20.000   3
 MLI      var_2    C3     C1     C2     O7       179.734   20.000   3
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
 MLI      plan-1    C2        0.020
 MLI      plan-1    C1        0.020
 MLI      plan-1    O6        0.020
 MLI      plan-1    O7        0.020
 MLI      plan-2    C3        0.020
 MLI      plan-2    C1        0.020
 MLI      plan-2    O8        0.020
 MLI      plan-2    O9        0.020
# ------------------------------------------------------
