#
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
MAE      .   'MALEIC ACID                         ' non-polymer        12   8 .
#
data_comp_MAE
#
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
 MAE           O3     O    O         0.000      0.144   -0.073    0.062
 MAE           C4     C    C         0.000      0.972    0.814   -0.032
 MAE           O4     O    O         0.000      2.280    0.557    0.210
 MAE           C3     C    C1        0.000      0.482    2.180    0.025
 MAE           H3     H    H         0.000      0.211    2.685   -0.887
 MAE           C2     C    C1        0.000      0.336    2.908    1.233
 MAE           H2     H    H         0.000     -0.171    3.857    1.184
 MAE           C1     C    C         0.000      0.838    2.420    2.504
 MAE           O1     O    O         0.000      2.019    2.619    2.724
 MAE           O2     O    O         0.000      0.182    1.432    3.159
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
 MAE      O3     n/a    C4     START
 MAE      C4     O3     C3     .
 MAE      O4     C4     .      .
 MAE      C3     C4     C2     .
 MAE      H3     C3     .      .
 MAE      C2     C3     C1     .
 MAE      H2     C2     .      .
 MAE      C1     C2     O2     .
 MAE      O1     C1     .      .
 MAE      O2     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
 MAE      O1     C1        deloc       1.250    0.020
 MAE      O2     C1        deloc       1.250    0.020
 MAE      C1     C2        single      1.475    0.020
 MAE      C2     C3        double      1.330    0.020
 MAE      H2     C2        single      1.077    0.020
 MAE      C3     C4        single      1.475    0.020
 MAE      H3     C3        single      1.077    0.020
 MAE      C4     O3        deloc      1.250    0.020
 MAE      O4     C4        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
 MAE      O3     C4     O4      119.000    3.000
 MAE      O3     C4     C3      120.500    3.000
 MAE      O4     C4     C3      120.000    3.000
 MAE      C4     C3     H3      120.000    3.000
 MAE      C4     C3     C2      120.000    3.000
 MAE      H3     C3     C2      120.000    3.000
 MAE      C3     C2     H2      120.000    3.000
 MAE      C3     C2     C1      120.000    3.000
 MAE      H2     C2     C1      120.000    3.000
 MAE      C2     C1     O1      120.500    3.000
 MAE      C2     C1     O2      120.000    3.000
 MAE      O1     C1     O2      119.000    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
 MAE      var_2    O3     C4     C3     C2         6.205   20.000   1
 MAE      CONST_1  C4     C3     C2     C1        28.769    0.000   0
 MAE      var_3    C3     C2     C1     O2      -172.517   20.000   1
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
 MAE      plan-1    C1        0.020
 MAE      plan-1    O1        0.020
 MAE      plan-1    O2        0.020
 MAE      plan-1    C2        0.020
 MAE      plan-1    H2        0.020
 MAE      plan-2    C2        0.020
 MAE      plan-2    C1        0.020
 MAE      plan-2    C3        0.020
 MAE      plan-2    H2        0.020
 MAE      plan-2    C4        0.020
 MAE      plan-2    H3        0.020
 MAE      plan-3    C4        0.020
 MAE      plan-3    C3        0.020
 MAE      plan-3    O3        0.020
 MAE      plan-3    O4        0.020
 MAE      plan-3    H3        0.020
