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
HKV      HKV '4,5-DIOXOPENTANOIC ACID             ' non-polymer        14   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HKV
#
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
 HKV           O2     O    O         0.000      0.000    0.000    0.000
 HKV           C1     C    C1        0.000     -1.148   -0.407   -0.023
 HKV           H1     H    H         0.000     -1.465   -1.082   -0.800
 HKV           C2     C    C         0.000     -2.124    0.033    1.033
 HKV           O5     O    O         0.000     -1.730    0.799    1.899
 HKV           C3     C    CH2       0.000     -3.518   -0.533    0.917
 HKV           H3C1   H    H         0.000     -3.447   -1.622    0.941
 HKV           H3C2   H    H         0.000     -3.935   -0.217   -0.042
 HKV           C4     C    CH2       0.000     -4.421   -0.057    2.046
 HKV           HA     H    H         0.000     -4.443    1.035    2.041
 HKV           H41    H    H         0.000     -4.010   -0.407    2.995
 HKV           C5     C    C         0.000     -5.820   -0.590    1.875
 HKV           O4     O    OC       -0.500     -6.604   -0.168    2.754
 HKV           O3     O    OC       -0.500     -6.163   -1.377    0.966
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
 HKV      O2     n/a    C1     START
 HKV      C1     O2     C2     .
 HKV      H1     C1     .      .
 HKV      C2     C1     C3     .
 HKV      O5     C2     .      .
 HKV      C3     C2     C4     .
 HKV      H3C1   C3     .      .
 HKV      H3C2   C3     .      .
 HKV      C4     C3     C5     .
 HKV      HA     C4     .      .
 HKV      H41    C4     .      .
 HKV      C5     C4     O3     .
 HKV      O4     C5     .      .
 HKV      O3     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
 HKV      O4     C5        deloc       1.250    0.020
 HKV      O3     C5        deloc       1.250    0.020
 HKV      C5     C4        single      1.510    0.020
 HKV      H41    C4        single      1.092    0.020
 HKV      C4     C3        single      1.524    0.020
 HKV      HA     C4        single      1.092    0.020
 HKV      C3     C2        single      1.510    0.020
 HKV      H3C1   C3        single      1.092    0.020
 HKV      H3C2   C3        single      1.092    0.020
 HKV      O5     C2        double      1.220    0.020
 HKV      C2     C1        single      1.475    0.020
 HKV      C1     O2        double      1.220    0.020
 HKV      H1     C1        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
 HKV      O2     C1     H1      123.000    3.000
 HKV      O2     C1     C2      120.000    3.000
 HKV      H1     C1     C2      120.000    3.000
 HKV      C1     C2     O5      120.500    3.000
 HKV      C1     C2     C3      120.000    3.000
 HKV      O5     C2     C3      120.500    3.000
 HKV      C2     C3     H3C1    109.470    3.000
 HKV      C2     C3     H3C2    109.470    3.000
 HKV      C2     C3     C4      109.470    3.000
 HKV      H3C1   C3     H3C2    107.900    3.000
 HKV      H3C1   C3     C4      109.470    3.000
 HKV      H3C2   C3     C4      109.470    3.000
 HKV      C3     C4     HA      109.470    3.000
 HKV      C3     C4     H41     109.470    3.000
 HKV      C3     C4     C5      109.470    3.000
 HKV      HA     C4     H41     107.900    3.000
 HKV      HA     C4     C5      109.470    3.000
 HKV      H41    C4     C5      109.470    3.000
 HKV      C4     C5     O4      118.500    3.000
 HKV      C4     C5     O3      118.500    3.000
 HKV      O4     C5     O3      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
 HKV      var_1    O2     C1     C2     C3      -179.766   20.000   1
 HKV      var_2    C1     C2     C3     C4       178.642   20.000   3
 HKV      var_3    C2     C3     C4     C5       177.674   20.000   3
 HKV      var_4    C3     C4     C5     O3         3.695   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
 HKV      plan-1    C5        0.020
 HKV      plan-1    O4        0.020
 HKV      plan-1    O3        0.020
 HKV      plan-1    C4        0.020
 HKV      plan-2    C2        0.020
 HKV      plan-2    C3        0.020
 HKV      plan-2    O5        0.020
 HKV      plan-2    C1        0.020
 HKV      plan-2    H1        0.020
 HKV      plan-3    C1        0.020
 HKV      plan-3    C2        0.020
 HKV      plan-3    O2        0.020
 HKV      plan-3    H1        0.020
# ------------------------------------------------------
