# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:52:15 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-oxidanylidene-2-phenylazanyl-ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)Nc1ccccc1
#
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
 AOT  AOT  '2-oxidanylidene-2-phenylazanyl-ethanoic acid'  ligand  19  12  .  2021-08-06  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AOT
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
 AOT  C1  C  CR6   0   0.378  -0.9566   0.1304   0.0060
 AOT  N1  N  NH1   0  -0.730   0.4129   0.4153  -0.0372
 AOT  O1  O  O     0  -0.431   1.4229  -1.6202   0.2617
 AOT  C2  C  CR16  0  -0.312  -1.4855  -1.1417   0.2253
 AOT  O2  O  O     0  -0.412   2.8642   1.5186  -0.1912
 AOT  O3  O  OH1   0  -0.563   3.8020  -0.4964   0.0883
 AOT  C8  C  C     0   0.470   2.7915   0.3292  -0.0241
 AOT  C7  C  C     0   0.431   1.4554  -0.4213   0.0853
 AOT  C4  C  CR16  0  -0.245  -2.8639  -1.3112   0.2512
 AOT  C6  C  CR16  0  -0.267  -3.7247  -0.2405   0.0631
 AOT  C5  C  CR16  0  -0.244  -3.1930   1.0244  -0.1547
 AOT  C3  C  CR16  0  -0.342  -1.8222   1.2102  -0.1831
 AOT  H1  H  HNH1  0   0.426   0.6486   1.3874  -0.1858
 AOT  H2  H  HCR6  0   0.283  -0.8445  -1.9950   0.3749
 AOT  H3  H  HOH1  0   0.498   4.6421  -0.0158   0.0216
 AOT  H4  H  HCR6  0   0.262  -3.2625  -2.3027   0.4233
 AOT  H5  H  HCR6  0   0.259  -4.7963  -0.3872   0.0850
 AOT  H6  H  HCR6  0   0.264  -3.8472   1.8731  -0.3044
 AOT  H7  H  HCR6  0   0.275  -1.4172   2.2005  -0.3567

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
 AOT  O2  C8  double    1.203  0.020  1.203
 AOT  O3  C8  single    1.310  0.020  1.310
 AOT  C8  C7  single    1.536  0.020  1.536
 AOT  C7  O1  double    1.212  0.020  1.212
 AOT  C7  N1  single    1.342  0.020  1.342
 AOT  N1  C1  single    1.400  0.020  1.400
 AOT  C3  C1  aromatic  1.397  0.020  1.397
 AOT  C3  C5  aromatic  1.384  0.020  1.384
 AOT  C1  C2  aromatic  1.395  0.020  1.395
 AOT  C5  C6  aromatic  1.389  0.020  1.389
 AOT  C2  C4  aromatic  1.389  0.020  1.389
 AOT  C6  C4  aromatic  1.387  0.020  1.387
 AOT  N1  H1  single    0.860  0.020  1.020
 AOT  C2  H2  single    0.930  0.020  1.080
 AOT  O3  H3  single    0.850  0.020  0.980
 AOT  C4  H4  single    0.930  0.020  1.080
 AOT  C6  H5  single    0.930  0.020  1.080
 AOT  C5  H6  single    0.930  0.020  1.080
 AOT  C3  H7  single    0.930  0.020  1.080

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
 AOT  C3  C1  C2  119.43  3.000
 AOT  C2  C1  N1  124.16  3.000
 AOT  C3  C1  N1  116.41  3.000
 AOT  H1  N1  C7  115.57  3.000
 AOT  H1  N1  C1  115.35  3.000
 AOT  C7  N1  C1  129.07  3.000
 AOT  H2  C2  C4  119.40  3.000
 AOT  H2  C2  C1  121.23  3.000
 AOT  C4  C2  C1  119.37  3.000
 AOT  H3  O3  C8  110.48  3.000
 AOT  C7  C8  O3  110.91  3.000
 AOT  C7  C8  O2  123.04  3.000
 AOT  O3  C8  O2  126.05  3.000
 AOT  C8  C7  O1  121.12  3.000
 AOT  O1  C7  N1  127.51  3.000
 AOT  C8  C7  N1  111.37  3.000
 AOT  H4  C4  C6  120.02  3.000
 AOT  H4  C4  C2  118.70  3.000
 AOT  C6  C4  C2  121.28  3.000
 AOT  H5  C6  C5  120.38  3.000
 AOT  H5  C6  C4  120.50  3.000
 AOT  C5  C6  C4  119.12  3.000
 AOT  H6  C5  C3  119.40  3.000
 AOT  H6  C5  C6  120.29  3.000
 AOT  C3  C5  C6  120.31  3.000
 AOT  H7  C3  C5  119.75  3.000
 AOT  H7  C3  C1  119.76  3.000
 AOT  C5  C3  C1  120.48  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
 AOT  CONST_01  C6  C5  C3  C1    0.00   0.0  0
 AOT  CONST_02  C6  C4  C2  C1    0.00   0.0  0
 AOT  CONST_03  C5  C3  C1  C2    0.00   0.0  0
 AOT  CONST_04  C5  C6  C4  C2    0.00   0.0  0
 AOT  CONST_05  C3  C1  C2  C4    0.00   0.0  0
 AOT  CONST_06  C3  C5  C6  C4    0.00   0.0  0
 AOT  CONST_07  C5  C3  C1  N1  180.00   0.0  0
 AOT  CONST_08  C4  C2  C1  N1  180.00   0.0  0
 AOT  CONST_09  H6  C5  C3  C1  180.00   0.0  0
 AOT  CONST_10  H4  C4  C2  C1  180.00   0.0  0
 AOT  CONST_11  H7  C3  C1  C2  180.00   0.0  0
 AOT  CONST_12  H5  C6  C4  C2  180.00   0.0  0
 AOT  CONST_13  H2  C2  C4  C6  180.00   0.0  0
 AOT  CONST_14  C7  N1  C1  C2    0.00   0.0  0
 AOT  CONST_15  C3  C1  N1  C7  180.00   0.0  0
 AOT  CONST_16  H1  N1  C1  C2  180.00   0.0  0
 AOT  CONST_17  C8  C7  N1  C1  180.00   0.0  0
 AOT  CONST_18  O1  C7  N1  C1    0.00   0.0  0
 AOT  CONST_19  H3  O3  C8  O2    0.00   0.0  0
 AOT  Var_01    O2  C8  C7  N1    0.39  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
 AOT  plan-1  C1  0.020
 AOT  plan-1  N1  0.020
 AOT  plan-1  C2  0.020
 AOT  plan-1  C4  0.020
 AOT  plan-1  C6  0.020
 AOT  plan-1  C5  0.020
 AOT  plan-1  C3  0.020
 AOT  plan-1  H2  0.020
 AOT  plan-1  H4  0.020
 AOT  plan-1  H5  0.020
 AOT  plan-1  H6  0.020
 AOT  plan-1  H7  0.020
 AOT  plan-2  C1  0.020
 AOT  plan-2  N1  0.020
 AOT  plan-2  O1  0.020
 AOT  plan-2  C8  0.020
 AOT  plan-2  C7  0.020
 AOT  plan-2  H1  0.020
 AOT  plan-3  O2  0.020
 AOT  plan-3  O3  0.020
 AOT  plan-3  C8  0.020
 AOT  plan-3  C7  0.020
 AOT  plan-3  H3  0.020

