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
DHD      DHD '2,4-DIOXO-PENTANEDIOIC ACID         ' non-polymer        13  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHD
#
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
 DHD           O2     O    O         0.000      0.000    0.000    0.000
 DHD           C2     C    C         0.000     -0.370    0.000   -1.150
 DHD           C1     C    C         0.000      0.630    0.000   -2.254
 DHD           O12    O    OC       -0.500      1.854    0.000   -1.992
 DHD           O11    O    OC       -0.500      0.246    0.000   -3.444
 DHD           C3     C    CH2       0.000     -1.843    0.000   -1.466
 DHD           H31    H    H         0.000     -2.090   -0.891   -2.047
 DHD           H32    H    H         0.000     -2.090    0.891   -2.047
 DHD           C4     C    C         0.000     -2.633    0.000   -0.184
 DHD           O4     O    O         0.000     -2.058    0.000    0.879
 DHD           C5     C    C         0.000     -4.122    0.000   -0.224
 DHD           O51    O    OC       -0.500     -4.779    0.000    0.841
 DHD           O52    O    OC       -0.500     -4.717    0.000   -1.324
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
 DHD      O2     n/a    C2     START
 DHD      C2     O2     C3     .
 DHD      C1     C2     O11    .
 DHD      O12    C1     .      .
 DHD      O11    C1     .      .
 DHD      C3     C2     C4     .
 DHD      H31    C3     .      .
 DHD      H32    C3     .      .
 DHD      C4     C3     C5     .
 DHD      O4     C4     .      .
 DHD      C5     C4     O52    .
 DHD      O51    C5     .      .
 DHD      O52    C5     .      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
 DHD      C1     C2        single      1.460    0.020
 DHD      O11    C1        deloc       1.250    0.020
 DHD      O12    C1        deloc       1.250    0.020
 DHD      C3     C2        single      1.510    0.020
 DHD      C2     O2        double      1.220    0.020
 DHD      C4     C3        single      1.510    0.020
 DHD      H31    C3        single      1.092    0.020
 DHD      H32    C3        single      1.092    0.020
 DHD      C5     C4        single      1.460    0.020
 DHD      O4     C4        double      1.220    0.020
 DHD      O51    C5        deloc       1.250    0.020
 DHD      O52    C5        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
 DHD      O2     C2     C1      120.500    3.000
 DHD      O2     C2     C3      120.500    3.000
 DHD      C1     C2     C3      120.000    3.000
 DHD      C2     C1     O12     120.000    3.000
 DHD      C2     C1     O11     120.000    3.000
 DHD      O12    C1     O11     123.000    3.000
 DHD      C2     C3     H31     109.470    3.000
 DHD      C2     C3     H32     109.470    3.000
 DHD      C2     C3     C4      109.470    3.000
 DHD      H31    C3     H32     107.900    3.000
 DHD      H31    C3     C4      109.470    3.000
 DHD      H32    C3     C4      109.470    3.000
 DHD      C3     C4     O4      120.500    3.000
 DHD      C3     C4     C5      120.000    3.000
 DHD      O4     C4     C5      120.500    3.000
 DHD      C4     C5     O51     120.000    3.000
 DHD      C4     C5     O52     120.000    3.000
 DHD      O51    C5     O52     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
 DHD      var_1    O2     C2     C1     O11      180.000   20.000   1
 DHD      var_2    O2     C2     C3     C4         0.000   20.000   3
 DHD      var_3    C2     C3     C4     C5       180.000   20.000   3
 DHD      var_4    C3     C4     C5     O52        0.000   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
 DHD      plan-1    C1        0.020
 DHD      plan-1    C2        0.020
 DHD      plan-1    O11       0.020
 DHD      plan-1    O12       0.020
 DHD      plan-2    C2        0.020
 DHD      plan-2    C1        0.020
 DHD      plan-2    C3        0.020
 DHD      plan-2    O2        0.020
 DHD      plan-3    C4        0.020
 DHD      plan-3    C3        0.020
 DHD      plan-3    C5        0.020
 DHD      plan-3    O4        0.020
 DHD      plan-4    C5        0.020
 DHD      plan-4    C4        0.020
 DHD      plan-4    O51       0.020
 DHD      plan-4    O52       0.020
# ------------------------------------------------------
