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
MAK      MAK 'ALPHA-KETOMALONIC ACID              ' non-polymer         8   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAK
#
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
 MAK           O5     O    OC       -0.500      0.000    0.000    0.000
 MAK           C3     C    C         0.000     -0.907    0.000    0.861
 MAK           O4     O    OC       -0.500     -0.614    0.000    2.077
 MAK           C2     C    C         0.000     -2.337    0.000    0.439
 MAK           O3     O    O         0.000     -2.620    0.000   -0.735
 MAK           C1     C    C         0.000     -3.418    0.000    1.466
 MAK           O1     O    OC       -0.500     -3.124    0.000    2.682
 MAK           O2     O    OC       -0.500     -4.618    0.000    1.113
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
 MAK      O5     n/a    C3     START
 MAK      C3     O5     C2     .
 MAK      O4     C3     .      .
 MAK      C2     C3     C1     .
 MAK      O3     C2     .      .
 MAK      C1     C2     O2     .
 MAK      O1     C1     .      .
 MAK      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
 MAK      O1     C1        deloc       1.250    0.020
 MAK      O2     C1        deloc       1.250    0.020
 MAK      C1     C2        single      1.460    0.020
 MAK      O3     C2        double      1.220    0.020
 MAK      C2     C3        single      1.460    0.020
 MAK      O4     C3        deloc       1.250    0.020
 MAK      C3     O5        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
 MAK      O5     C3     O4      123.000    3.000
 MAK      O5     C3     C2      120.000    3.000
 MAK      O4     C3     C2      120.000    3.000
 MAK      C3     C2     O3      120.500    3.000
 MAK      C3     C2     C1      120.000    3.000
 MAK      O3     C2     C1      120.500    3.000
 MAK      C2     C1     O1      120.000    3.000
 MAK      C2     C1     O2      120.000    3.000
 MAK      O1     C1     O2      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
 MAK      var_1    O5     C3     C2     C1       180.000   20.000   1
 MAK      var_2    C3     C2     C1     O2       180.000   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
 MAK      plan-1    C1        0.020
 MAK      plan-1    O1        0.020
 MAK      plan-1    O2        0.020
 MAK      plan-1    C2        0.020
 MAK      plan-2    C2        0.020
 MAK      plan-2    C1        0.020
 MAK      plan-2    O3        0.020
 MAK      plan-2    C3        0.020
 MAK      plan-3    C3        0.020
 MAK      plan-3    C2        0.020
 MAK      plan-3    O4        0.020
 MAK      plan-3    O5        0.020
# ------------------------------------------------------
