# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:39:35 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-(2-aminophenyl)-2-oxidanylidene-ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1C(=O)C(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
 92K  92K  '2-(2-aminophenyl)-2-oxidanylidene-ethanoic acid'  ligand  18  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_92K
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
 92K  O10  O  OC    -1  -0.585   2.7748   0.5218  -1.1002
 92K  O11  O  O      0  -0.593   2.4721   1.1011   1.0461
 92K  C01  C  CR16   0  -0.283  -1.8270   1.8751  -0.1345
 92K  C02  C  CR16   0  -0.243  -2.9162   1.0000  -0.1125
 92K  C03  C  CR16   0  -0.337  -2.7292  -0.3559   0.0193
 92K  C04  C  CR6    0   0.344  -1.4370  -0.9098   0.1337
 92K  C05  C  CR6    0  -0.117  -0.3231  -0.0286   0.0924
 92K  C06  C  CR16   0  -0.287  -0.5583   1.3503  -0.0347
 92K  C07  C  C      0   0.287   1.0580  -0.5234   0.1162
 92K  O08  O  O      0  -0.464   1.3396  -1.7145   0.2155
 92K  C09  C  C      0   0.321   2.2117   0.4776   0.0042
 92K  H2   H  HCR6   0   0.250  -1.9763   2.9418  -0.2280
 92K  H3   H  HCR6   0   0.259  -3.9238   1.3874  -0.1986
 92K  H4   H  HCR6   0   0.260  -3.5843  -1.0213   0.0402
 92K  H5   H  HCR6   0   0.259   0.2833   2.0299  -0.0433
 92K  H6   H  HNH2   0   0.389  -2.1016  -2.8331   0.1122
 92K  H7   H  HNH2   0   0.400  -0.3932  -2.6536   0.2252
 92K  N12  N  NH2    0  -0.859  -1.3092  -2.2451   0.3039

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
 92K  O11  C09  deloc     1.242  0.020  1.242
 92K  O10  C09  deloc     1.240  0.020  1.240
 92K  C09  C07  single    1.532  0.020  1.532
 92K  O08  C07  double    1.228  0.020  1.228
 92K  C07  C05  single    1.467  0.020  1.467
 92K  C05  C06  aromatic  1.405  0.020  1.405
 92K  C05  C04  aromatic  1.421  0.020  1.421
 92K  N12  C04  single    1.352  0.020  1.352
 92K  C06  C01  aromatic  1.377  0.020  1.377
 92K  C04  C03  aromatic  1.411  0.020  1.411
 92K  C01  C02  aromatic  1.397  0.020  1.397
 92K  C03  C02  aromatic  1.375  0.020  1.375
 92K  C01  H2   single    0.930  0.020  1.080
 92K  C02  H3   single    0.930  0.020  1.080
 92K  C03  H4   single    0.930  0.020  1.080
 92K  C06  H5   single    0.930  0.020  1.080
 92K  N12  H6   single    0.890  0.020  1.040
 92K  N12  H7   single    0.890  0.020  1.040

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
 92K  H2   C01  C06  120.64  3.000
 92K  H2   C01  C02  120.77  3.000
 92K  C06  C01  C02  118.59  3.000
 92K  H3   C02  C03  119.14  3.000
 92K  H3   C02  C01  120.00  3.000
 92K  C03  C02  C01  120.86  3.000
 92K  H4   C03  C04  118.70  3.000
 92K  H4   C03  C02  120.00  3.000
 92K  C04  C03  C02  121.30  3.000
 92K  N12  C04  C05  122.82  3.000
 92K  N12  C04  C03  118.98  3.000
 92K  C05  C04  C03  118.18  3.000
 92K  C07  C05  C06  119.35  3.000
 92K  C06  C05  C04  118.70  3.000
 92K  C07  C05  C04  121.89  3.000
 92K  H5   C06  C05  119.16  3.000
 92K  H5   C06  C01  118.49  3.000
 92K  C05  C06  C01  122.35  3.000
 92K  C09  C07  O08  117.85  3.000
 92K  O08  C07  C05  122.98  3.000
 92K  C09  C07  C05  119.17  3.000
 92K  C07  C09  O11  115.14  3.000
 92K  C07  C09  O10  115.49  3.000
 92K  O11  C09  O10  129.34  3.000
 92K  H7   N12  H6   117.73  3.000
 92K  H7   N12  C04  118.50  3.000
 92K  H6   N12  C04  118.64  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
 92K  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 92K  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 92K  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 92K  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 92K  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 92K  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 92K  CONST_07  C07  C05  C06  C01   180.00   0.0  0
 92K  CONST_08  N12  C04  C03  C02   180.00   0.0  0
 92K  CONST_09  C07  C05  C04  C03   180.00   0.0  0
 92K  CONST_10  N12  C04  C05  C06   180.00   0.0  0
 92K  CONST_11  H4   C03  C02  C01   180.00   0.0  0
 92K  CONST_12  H5   C06  C01  C02   180.00   0.0  0
 92K  CONST_13  H2   C01  C02  C03   180.00   0.0  0
 92K  CONST_14  H3   C02  C03  C04   180.00   0.0  0
 92K  CONST_16  H7   N12  C04  C03   180.00   0.0  0
 92K  Var_01    C09  C07  C05  C04   177.21  30.0  2
 92K  Var_02    C05  C07  C09  O10  -104.03  30.0  2

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
 92K  plan-1  C01  0.020
 92K  plan-1  C02  0.020
 92K  plan-1  C03  0.020
 92K  plan-1  C04  0.020
 92K  plan-1  C05  0.020
 92K  plan-1  C06  0.020
 92K  plan-1  C07  0.020
 92K  plan-1  H2   0.020
 92K  plan-1  H3   0.020
 92K  plan-1  H4   0.020
 92K  plan-1  H5   0.020
 92K  plan-1  N12  0.020
 92K  plan-2  C04  0.020
 92K  plan-2  H6   0.020
 92K  plan-2  H7   0.020
 92K  plan-2  N12  0.020
 92K  plan-3  C05  0.020
 92K  plan-3  C07  0.020
 92K  plan-3  O08  0.020
 92K  plan-3  C09  0.020
 92K  plan-4  O10  0.020
 92K  plan-4  O11  0.020
 92K  plan-4  C07  0.020
 92K  plan-4  C09  0.020

