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
MLA      MLA 'MALONIC ACID                        ' non-polymer         9   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLA
#
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
 MLA           O3B    O    OC       -0.500      0.000    0.000    0.000
 MLA           C3     C    C         0.000     -1.030    0.000    0.710
 MLA           O3A    O    OC       -0.500     -0.931    0.000    1.957
 MLA           C2     C    CH2       0.000     -2.390    0.000    0.062
 MLA           HC21   H    H         0.000     -2.497   -0.891   -0.560
 MLA           HC22   H    H         0.000     -2.497    0.891   -0.560
 MLA           C1     C    C         0.000     -3.454    0.000    1.129
 MLA           O1A    O    OC       -0.500     -4.663    0.000    0.806
 MLA           O1B    O    OC       -0.500     -3.129    0.000    2.337
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
 MLA      O3B    n/a    C3     START
 MLA      C3     O3B    C2     .
 MLA      O3A    C3     .      .
 MLA      C2     C3     C1     .
 MLA      HC21   C2     .      .
 MLA      HC22   C2     .      .
 MLA      C1     C2     O1B    .
 MLA      O1A    C1     .      .
 MLA      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
 MLA      O1A    C1        deloc       1.250    0.020
 MLA      O1B    C1        deloc       1.250    0.020
 MLA      C1     C2        single      1.510    0.020
 MLA      C2     C3        single      1.510    0.020
 MLA      HC21   C2        single      1.092    0.020
 MLA      HC22   C2        single      1.092    0.020
 MLA      O3A    C3        deloc       1.250    0.020
 MLA      C3     O3B       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
 MLA      O3B    C3     O3A     123.000    3.000
 MLA      O3B    C3     C2      118.500    3.000
 MLA      O3A    C3     C2      118.500    3.000
 MLA      C3     C2     HC21    109.470    3.000
 MLA      C3     C2     HC22    109.470    3.000
 MLA      C3     C2     C1      109.470    3.000
 MLA      HC21   C2     HC22    107.900    3.000
 MLA      HC21   C2     C1      109.470    3.000
 MLA      HC22   C2     C1      109.470    3.000
 MLA      C2     C1     O1A     118.500    3.000
 MLA      C2     C1     O1B     118.500    3.000
 MLA      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
 MLA      var_1    O3B    C3     C2     C1       180.000   20.000   3
 MLA      var_2    C3     C2     C1     O1B        0.000   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
 MLA      plan-1    C1        0.020
 MLA      plan-1    O1A       0.020
 MLA      plan-1    O1B       0.020
 MLA      plan-1    C2        0.020
 MLA      plan-2    C3        0.020
 MLA      plan-2    C2        0.020
 MLA      plan-2    O3A       0.020
 MLA      plan-2    O3B       0.020
# ------------------------------------------------------
