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
MDD      MDD 'MALONALDEHYDE                       ' non-polymer         9   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MDD
#
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
 MDD           OA8    O    O         0.000      0.000    0.000    0.000
 MDD           CA7    C    C1        0.000     -1.046    0.512   -0.315
 MDD           HA7    H    H         0.000     -1.462    1.301    0.289
 MDD           CA6    C    CH2       0.000     -1.772    0.048   -1.550
 MDD           HA61   H    H         0.000     -1.202   -0.752   -2.027
 MDD           HA62   H    H         0.000     -1.877    0.884   -2.245
 MDD           CA5    C    C1        0.000     -3.137   -0.465   -1.169
 MDD           HA5    H    H         0.000     -3.230   -1.292   -0.486
 MDD           OA4    O    O         0.000     -4.126    0.051   -1.630
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
 MDD      OA8    n/a    CA7    START
 MDD      CA7    OA8    CA6    .
 MDD      HA7    CA7    .      .
 MDD      CA6    CA7    CA5    .
 MDD      HA61   CA6    .      .
 MDD      HA62   CA6    .      .
 MDD      CA5    CA6    OA4    .
 MDD      HA5    CA5    .      .
 MDD      OA4    CA5    .      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
 MDD      OA4    CA5       double      1.220    0.020
 MDD      CA5    CA6       single      1.510    0.020
 MDD      HA5    CA5       single      1.077    0.020
 MDD      CA6    CA7       single      1.510    0.020
 MDD      HA61   CA6       single      1.092    0.020
 MDD      HA62   CA6       single      1.092    0.020
 MDD      CA7    OA8       double      1.220    0.020
 MDD      HA7    CA7       single      1.077    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
 MDD      OA8    CA7    HA7     123.000    3.000
 MDD      OA8    CA7    CA6     120.500    3.000
 MDD      HA7    CA7    CA6     120.000    3.000
 MDD      CA7    CA6    HA61    109.470    3.000
 MDD      CA7    CA6    HA62    109.470    3.000
 MDD      CA7    CA6    CA5     109.470    3.000
 MDD      HA61   CA6    HA62    107.900    3.000
 MDD      HA61   CA6    CA5     109.470    3.000
 MDD      HA62   CA6    CA5     109.470    3.000
 MDD      CA6    CA5    HA5     120.000    3.000
 MDD      CA6    CA5    OA4     120.500    3.000
 MDD      HA5    CA5    OA4     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
 MDD      var_1    OA8    CA7    CA6    CA5      120.001   20.000   1
 MDD      var_2    CA7    CA6    CA5    OA4      120.074   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
 MDD      plan-1    CA5       0.020
 MDD      plan-1    OA4       0.020
 MDD      plan-1    CA6       0.020
 MDD      plan-1    HA5       0.020
 MDD      plan-2    CA7       0.020
 MDD      plan-2    CA6       0.020
 MDD      plan-2    OA8       0.020
 MDD      plan-2    HA7       0.020
# ------------------------------------------------------
