# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:29:20 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  10  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 PERFECT
;

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  -0.254  -0.6234  -0.0312   0.3139
 AOA  N1    N  NH2    0  -0.549  -0.3575   0.2417   2.5853
 AOA  O1    O  O2     0  -0.430   0.3003   0.2576   1.3359
 AOA  C2    C  C      0   0.360   0.0552   0.0036  -1.0643
 AOA  O2    O  OC    -1  -0.630  -0.7053  -0.2667  -2.0159
 AOA  O3    O  O      0  -0.603   1.2613   0.2921  -1.1187
 AOA  H1C1  H  HCH2   0   0.196  -1.0790  -1.0208   0.4598
 AOA  H1C2  H  HCH2   0   0.197  -1.4521   0.6906   0.3166
 AOA  H1N1  H  HNH2   0   0.356   0.1093  -0.4838   3.1214
 AOA  H1N2  H  HNH2   0   0.358  -0.0892   1.1149   3.0277

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  1.407  0.020  1.407
 AOA  C1  C2    single  1.537  0.020  1.537
 AOA  C1  H1C1  single  0.970  0.020  1.090
 AOA  C1  H1C2  single  0.970  0.020  1.090
 AOA  N1  O1    single  1.412  0.020  1.412
 AOA  N1  H1N1  single  0.890  0.020  1.040
 AOA  N1  H1N2  single  0.890  0.020  1.040
 AOA  C2  O2    deloc   1.248  0.020  1.248
 AOA  C2  O3    deloc   1.241  0.020  1.241

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  106.16  3.000
 AOA  H1C2  C1  C2    108.68  3.000
 AOA  H1C1  C1  C2    108.81  3.000
 AOA  H1C2  C1  O1    111.01  3.000
 AOA  H1C1  C1  O1    111.12  3.000
 AOA  C2    C1  O1    110.90  3.000
 AOA  H1N2  N1  H1N1  105.25  3.000
 AOA  H1N2  N1  O1    104.64  3.000
 AOA  H1N1  N1  O1    105.12  3.000
 AOA  N1    O1  C1    109.53  3.000
 AOA  O3    C2  O2    127.53  3.000
 AOA  O3    C2  C1    118.27  3.000
 AOA  O2    C2  C1    114.20  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_01  C2    C1  O1  N1  178.95  30.0  1
 AOA  Var_02  O2    C2  C1  O1  178.85  30.0  3
 AOA  Var_03  H1N1  N1  O1  C1  119.72  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

