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
AKG      AKG '2-OXOGLUTARIC ACID                  ' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AKG
#
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
 AKG           O4     O    OC       -0.500      0.000    0.000    0.000
 AKG           C5     C    C         0.000     -1.182   -0.408   -0.001
 AKG           O3     O    OC       -0.500     -1.420   -1.637    0.000
 AKG           C4     C    CH2       0.000     -2.321    0.578    0.000
 AKG           H41    H    H         0.000     -2.257    1.206   -0.891
 AKG           H42    H    H         0.000     -2.258    1.205    0.891
 AKG           C3     C    CH2       0.000     -3.652   -0.178   -0.001
 AKG           H31    H    H         0.000     -3.713   -0.806    0.890
 AKG           H32    H    H         0.000     -3.713   -0.805   -0.892
 AKG           C2     C    C         0.000     -4.790    0.810    0.000
 AKG           O5     O    O         0.000     -4.561    1.996   -0.001
 AKG           C1     C    C         0.000     -6.199    0.322   -0.001
 AKG           O1     O    OC       -0.500     -6.437   -0.906    0.000
 AKG           O2     O    OC       -0.500     -7.144    1.142    0.004
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
 AKG      O4     n/a    C5     START
 AKG      C5     O4     C4     .
 AKG      O3     C5     .      .
 AKG      C4     C5     C3     .
 AKG      H41    C4     .      .
 AKG      H42    C4     .      .
 AKG      C3     C4     C2     .
 AKG      H31    C3     .      .
 AKG      H32    C3     .      .
 AKG      C2     C3     C1     .
 AKG      O5     C2     .      .
 AKG      C1     C2     O2     .
 AKG      O1     C1     .      .
 AKG      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
 AKG      O1     C1        deloc       1.250    0.020
 AKG      O2     C1        deloc       1.250    0.020
 AKG      C1     C2        single      1.460    0.020
 AKG      O5     C2        double      1.220    0.020
 AKG      C2     C3        single      1.510    0.020
 AKG      C3     C4        single      1.524    0.020
 AKG      H31    C3        single      1.092    0.020
 AKG      H32    C3        single      1.092    0.020
 AKG      C4     C5        single      1.510    0.020
 AKG      H41    C4        single      1.092    0.020
 AKG      H42    C4        single      1.092    0.020
 AKG      O3     C5        deloc       1.250    0.020
 AKG      C5     O4        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
 AKG      O4     C5     O3      123.000    3.000
 AKG      O4     C5     C4      118.500    3.000
 AKG      O3     C5     C4      118.500    3.000
 AKG      C5     C4     H41     109.470    3.000
 AKG      C5     C4     H42     109.470    3.000
 AKG      C5     C4     C3      109.470    3.000
 AKG      H41    C4     H42     107.900    3.000
 AKG      H41    C4     C3      109.470    3.000
 AKG      H42    C4     C3      109.470    3.000
 AKG      C4     C3     H31     109.470    3.000
 AKG      C4     C3     H32     109.470    3.000
 AKG      C4     C3     C2      109.470    3.000
 AKG      H31    C3     H32     107.900    3.000
 AKG      H31    C3     C2      109.470    3.000
 AKG      H32    C3     C2      109.470    3.000
 AKG      C3     C2     O5      120.500    3.000
 AKG      C3     C2     C1      120.000    3.000
 AKG      O5     C2     C1      120.500    3.000
 AKG      C2     C1     O1      120.000    3.000
 AKG      C2     C1     O2      120.000    3.000
 AKG      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
 AKG      var_1    O4     C5     C4     C3      -179.992   20.000   3
 AKG      var_2    C5     C4     C3     C2      -180.000   20.000   3
 AKG      var_3    C4     C3     C2     C1       179.995   20.000   3
 AKG      var_4    C3     C2     C1     O2       179.757   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
 AKG      plan-1    C1        0.020
 AKG      plan-1    O1        0.020
 AKG      plan-1    O2        0.020
 AKG      plan-1    C2        0.020
 AKG      plan-2    C2        0.020
 AKG      plan-2    C1        0.020
 AKG      plan-2    O5        0.020
 AKG      plan-2    C3        0.020
 AKG      plan-3    C5        0.020
 AKG      plan-3    C4        0.020
 AKG      plan-3    O3        0.020
 AKG      plan-3    O4        0.020
# ------------------------------------------------------
