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
AOA      AOA '(AMINOOXY)ACETIC ACID               ' non-polymer        10   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AOA
#
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
 AOA           O3     O    OC       -0.500      0.000    0.000    0.000
 AOA           C2     C    C         0.000     -1.161   -0.011   -0.466
 AOA           O2     O    OC       -0.500     -1.337   -0.010   -1.705
 AOA           C1     C    CH2       0.000     -2.345   -0.024    0.464
 AOA           H1C1   H    H         0.000     -2.940   -0.921    0.282
 AOA           H1C2   H    H         0.000     -2.958    0.862    0.283
 AOA           O1     O    O2        0.000     -1.889   -0.020    1.817
 AOA           N1     N    NH2       0.000     -3.079   -0.034    2.667
 AOA           H1N2   H    H         0.000     -4.038   -0.044    2.276
 AOA           H1N1   H    H         0.000     -3.022   -0.034    3.700
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
 AOA      O3     n/a    C2     START
 AOA      C2     O3     C1     .
 AOA      O2     C2     .      .
 AOA      C1     C2     O1     .
 AOA      H1C1   C1     .      .
 AOA      H1C2   C1     .      .
 AOA      O1     C1     N1     .
 AOA      N1     O1     H1N1   .
 AOA      H1N2   N1     .      .
 AOA      H1N1   N1     .      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
 AOA      O1     C1        single      1.426    0.020
 AOA      C1     C2        single      1.510    0.020
 AOA      H1C1   C1        single      1.092    0.020
 AOA      H1C2   C1        single      1.092    0.020
 AOA      N1     O1        single      1.335    0.020
 AOA      H1N1   N1        single      1.010    0.020
 AOA      H1N2   N1        single      1.010    0.020
 AOA      O2     C2        deloc       1.250    0.020
 AOA      C2     O3        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
 AOA      O3     C2     O2      123.000    3.000
 AOA      O3     C2     C1      118.500    3.000
 AOA      O2     C2     C1      118.500    3.000
 AOA      C2     C1     H1C1    109.470    3.000
 AOA      C2     C1     H1C2    109.470    3.000
 AOA      C2     C1     O1      109.470    3.000
 AOA      H1C1   C1     H1C2    107.900    3.000
 AOA      H1C1   C1     O1      109.470    3.000
 AOA      H1C2   C1     O1      109.470    3.000
 AOA      C1     O1     N1      120.000    3.000
 AOA      O1     N1     H1N2    120.000    3.000
 AOA      O1     N1     H1N1    120.000    3.000
 AOA      H1N2   N1     H1N1    120.000    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
 AOA      var_1    O3     C2     C1     O1         0.036   20.000   3
 AOA      var_2    C2     C1     O1     N1      -179.961   20.000   1
 AOA      var_3    C1     O1     N1     H1N1    -179.999   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
 AOA      plan-1    N1        0.020
 AOA      plan-1    O1        0.020
 AOA      plan-1    H1N1      0.020
 AOA      plan-1    H1N2      0.020
 AOA      plan-2    C2        0.020
 AOA      plan-2    C1        0.020
 AOA      plan-2    O2        0.020
 AOA      plan-2    O3        0.020
# ------------------------------------------------------
