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
AKB      AKB '2-AMINO-3-KETOBUTYRIC ACID          ' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AKB
#
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
 AKB           O3     O    O         0.000      0.000    0.000    0.000
 AKB           C3     C    C         0.000     -0.638    0.607   -0.826
 AKB           C4     C    CH3       0.000      0.063    1.253   -1.992
 AKB           H43    H    H         0.000     -0.305    0.845   -2.898
 AKB           H42    H    H         0.000     -0.115    2.297   -1.978
 AKB           H41    H    H         0.000      1.105    1.074   -1.923
 AKB           C2     C    CH1       0.000     -2.134    0.717   -0.692
 AKB           H21    H    H         0.000     -2.473    1.661   -1.139
 AKB           N4     N    NH2       0.000     -2.501    0.689    0.731
 AKB           HN42   H    H         0.000     -2.993    1.471    1.148
 AKB           HN41   H    H         0.000     -2.265   -0.112    1.305
 AKB           C1     C    C         0.000     -2.790   -0.438   -1.401
 AKB           O1     O    OC       -0.500     -3.022   -1.501   -0.784
 AKB           O2     O    OC       -0.500     -3.100   -0.336   -2.609
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
 AKB      O3     n/a    C3     START
 AKB      C3     O3     C2     .
 AKB      C4     C3     H41    .
 AKB      H43    C4     .      .
 AKB      H42    C4     .      .
 AKB      H41    C4     .      .
 AKB      C2     C3     C1     .
 AKB      H21    C2     .      .
 AKB      N4     C2     HN41   .
 AKB      HN42   N4     .      .
 AKB      HN41   N4     .      .
 AKB      C1     C2     O2     .
 AKB      O1     C1     .      .
 AKB      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
 AKB      O1     C1        deloc       1.250    0.020
 AKB      O2     C1        deloc       1.250    0.020
 AKB      C1     C2        single      1.500    0.020
 AKB      C2     C3        single      1.500    0.020
 AKB      N4     C2        single      1.450    0.020
 AKB      H21    C2        single      1.099    0.020
 AKB      C4     C3        single      1.500    0.020
 AKB      C3     O3        double      1.220    0.020
 AKB      H41    C4        single      1.059    0.020
 AKB      H42    C4        single      1.059    0.020
 AKB      H43    C4        single      1.059    0.020
 AKB      HN41   N4        single      1.010    0.020
 AKB      HN42   N4        single      1.010    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
 AKB      O3     C3     C4      123.000    3.000
 AKB      O3     C3     C2      120.500    3.000
 AKB      C4     C3     C2      120.000    3.000
 AKB      C3     C4     H43     109.470    3.000
 AKB      C3     C4     H42     109.470    3.000
 AKB      C3     C4     H41     109.470    3.000
 AKB      H43    C4     H42     109.470    3.000
 AKB      H43    C4     H41     109.470    3.000
 AKB      H42    C4     H41     109.470    3.000
 AKB      C3     C2     H21     108.810    3.000
 AKB      C3     C2     N4      109.470    3.000
 AKB      C3     C2     C1      111.000    3.000
 AKB      H21    C2     N4      109.470    3.000
 AKB      H21    C2     C1      108.810    3.000
 AKB      N4     C2     C1      109.470    3.000
 AKB      C2     N4     HN42    120.000    3.000
 AKB      C2     N4     HN41    120.000    3.000
 AKB      HN42   N4     HN41    120.000    3.000
 AKB      C2     C1     O1      118.500    3.000
 AKB      C2     C1     O2      118.500    3.000
 AKB      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
 AKB      var_1    O3     C3     C4     H41       -0.043   20.000   1
 AKB      var_2    O3     C3     C2     C1       -89.957   20.000   3
 AKB      var_3    C3     C2     N4     HN41     -60.015   20.000   1
 AKB      var_4    C3     C2     C1     O2       -89.961   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AKB      chir_01  C2     C1     C3     N4        positiv
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
 AKB      plan-1    C1        0.020
 AKB      plan-1    O1        0.020
 AKB      plan-1    O2        0.020
 AKB      plan-1    C2        0.020
 AKB      plan-2    C3        0.020
 AKB      plan-2    C2        0.020
 AKB      plan-2    C4        0.020
 AKB      plan-2    O3        0.020
 AKB      plan-3    N4        0.020
 AKB      plan-3    C2        0.020
 AKB      plan-3    HN41      0.020
 AKB      plan-3    HN42      0.020
# ------------------------------------------------------
