# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:34:15 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: (aminooxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NOCC(O)=O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 AOA  AOA  '(aminooxy)acetic acid    '  ligand  11  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 AOA  C1    C  CH2   0  -0.221  -0.6268  -0.0433   0.3059
 AOA  N1    N  NH2   0  -0.539  -0.3689   0.1446   2.5676
 AOA  O1    O  O2    0  -0.424   0.2972   0.2014   1.3252
 AOA  C2    C  C     0   0.491   0.1009   0.0430  -1.0115
 AOA  O2    O  OH1   0  -0.595  -0.7289  -0.1948  -2.0192
 AOA  O3    O  O     0  -0.434   1.2696   0.2927  -1.1423
 AOA  H1C1  H  HCH2  0   0.249  -1.0887  -1.0359   0.3896
 AOA  H1C2  H  HCH2  0   0.250  -1.4467   0.6867   0.3025
 AOA  H1N1  H  HNH2  0   0.368   0.1228  -0.5709   3.0936
 AOA  H1N2  H  HNH2  0   0.368  -0.1413   1.0239   3.0201
 AOA  H2    H  HOH1  0   0.485  -0.2556  -0.1357  -2.8628

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
_chem_comp_bond.value_dist_neutron
 AOA  C1  O1    single  1.397  0.020  1.397
 AOA  C1  C2    single  1.507  0.020  1.507
 AOA  C1  H1C1  single  0.970  0.020  1.090
 AOA  C1  H1C2  single  0.970  0.020  1.090
 AOA  N1  O1    single  1.411  0.020  1.411
 AOA  N1  H1N1  single  0.890  0.020  1.040
 AOA  N1  H1N2  single  0.890  0.020  1.040
 AOA  C2  O2    single  1.327  0.020  1.327
 AOA  C2  O3    double  1.202  0.020  1.202
 AOA  O2  H2    single  0.850  0.020  0.980

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  H1C2  C1  H1C1  106.69  3.000
 AOA  H1C2  C1  C2    108.65  3.000
 AOA  H1C1  C1  C2    108.75  3.000
 AOA  H1C2  C1  O1    112.32  3.000
 AOA  H1C1  C1  O1    112.39  3.000
 AOA  C2    C1  O1    107.95  3.000
 AOA  H1N2  N1  H1N1  105.72  3.000
 AOA  H1N2  N1  O1    104.59  3.000
 AOA  H1N1  N1  O1    104.83  3.000
 AOA  N1    O1  C1    108.85  3.000
 AOA  O3    C2  O2    124.23  3.000
 AOA  O3    C2  C1    125.18  3.000
 AOA  O2    C2  C1    110.59  3.000
 AOA  H2    O2  C2    110.17  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  CONST_01  H2    O2  C2  C1  180.00   0.0  0
 AOA  Var_01    C2    C1  O1  N1  179.14  30.0  1
 AOA  Var_02    O2    C2  C1  O1  179.39  30.0  3
 AOA  Var_03    H1N1  N1  O1  C1  122.55  30.0  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
 AOA  plan-1  C1  0.020
 AOA  plan-1  C2  0.020
 AOA  plan-1  O2  0.020
 AOA  plan-1  O3  0.020
 AOA  plan-1  H2  0.020

