# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:45:29 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc2CN(C(=O)c12)c3ccc(O)c(F)c3
#
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
 H32  H32  '2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid'  ligand  30  21  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H32
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
 H32  C01  C  C1     0  -0.232   3.8997   2.3330   0.0093
 H32  C02  C  C1     0  -0.352   2.5534   2.6804   0.0466
 H32  C03  C  CR5    0   0.108   1.6339   1.6495   0.0467
 H32  C04  C  CR5    0  -0.094   2.0401   0.3263   0.0215
 H32  C05  C  C      0  -0.037   3.3811  -0.0425  -0.0098
 H32  C06  C  C1     0  -0.316   4.3046   1.0009  -0.0252
 H32  C07  C  C      0   0.342   3.8555  -1.4864  -0.0126
 H32  O08  O  O      0  -0.593   3.8814  -2.0452   1.0950
 H32  O09  O  OC    -1  -0.597   4.2078  -1.9363  -1.1155
 H32  C10  C  CR5    0   0.546   0.8467  -0.5361   0.0063
 H32  O11  O  O      0  -0.459   0.8244  -1.7507  -0.0396
 H32  N12  N  NR5    0  -0.633  -0.2438   0.3047   0.0418
 H32  C13  C  CH2    0  -0.302   0.1436   1.7075   0.0703
 H32  C14  C  CR6    0   0.375  -1.5951  -0.0635   0.0413
 H32  C15  C  CR16   0  -0.321  -2.0317  -1.3914  -0.0103
 H32  C16  C  CR16   0  -0.331  -3.3843  -1.6913  -0.0087
 H32  C17  C  CR6    0   0.207  -4.3557  -0.7007   0.0430
 H32  C18  C  CR6    0   0.480  -3.9017   0.6092   0.0937
 H32  C19  C  CR16   0  -0.523  -2.5654   0.9413   0.0943
 H32  F20  F  F      0  -0.323  -4.8157   1.5980   0.1441
 H32  O21  O  OH1    0  -0.632  -5.6581  -1.0446   0.0416
 H32  H1   H  H      0   0.261   4.6510   3.1121   0.0044
 H32  H2   H  H      0   0.255   2.2457   3.7179   0.0714
 H32  H3   H  H      0   0.257   5.3644   0.7787  -0.0568
 H32  H5   H  HCH2   0   0.282  -0.2284   2.2008   0.9723
 H32  H6   H  HCH2   0   0.282  -0.2567   2.2424  -0.7951
 H32  H7   H  HCR6   0   0.290  -1.3273  -2.2035  -0.0517
 H32  H8   H  HCR6   0   0.277  -3.6955  -2.7277  -0.0492
 H32  H9   H  HCR6   0   0.305  -2.3112   1.9914   0.1362
 H32  H10  H  HOH1   0   0.476  -6.2259  -0.2666   0.0815

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
 H32  O08  C07  deloc     1.241  0.020  1.241
 H32  C07  O09  deloc     1.242  0.020  1.242
 H32  C07  C05  single    1.520  0.020  1.520
 H32  O11  C10  double    1.216  0.020  1.216
 H32  F20  C18  single    1.347  0.020  1.347
 H32  C05  C06  aromatic  1.394  0.020  1.394
 H32  C05  C04  aromatic  1.391  0.020  1.391
 H32  C10  C04  single    1.473  0.020  1.473
 H32  C10  N12  single    1.377  0.020  1.377
 H32  C06  C01  aromatic  1.393  0.020  1.393
 H32  C19  C18  aromatic  1.377  0.020  1.377
 H32  C19  C14  aromatic  1.398  0.020  1.398
 H32  C18  C17  aromatic  1.387  0.020  1.387
 H32  C04  C03  aromatic  1.384  0.020  1.384
 H32  O21  C17  single    1.347  0.020  1.347
 H32  C17  C16  aromatic  1.388  0.020  1.388
 H32  C14  N12  single    1.401  0.020  1.401
 H32  C14  C15  aromatic  1.399  0.020  1.399
 H32  N12  C13  single    1.456  0.020  1.456
 H32  C01  C02  aromatic  1.391  0.020  1.391
 H32  C03  C02  aromatic  1.381  0.020  1.381
 H32  C03  C13  single    1.492  0.020  1.492
 H32  C16  C15  aromatic  1.385  0.020  1.385
 H32  C01  H1   single    0.930  0.020  1.080
 H32  C02  H2   single    0.930  0.020  1.080
 H32  C06  H3   single    0.930  0.020  1.080
 H32  C13  H5   single    0.970  0.020  1.090
 H32  C13  H6   single    0.970  0.020  1.090
 H32  C15  H7   single    0.930  0.020  1.080
 H32  C16  H8   single    0.930  0.020  1.080
 H32  C19  H9   single    0.930  0.020  1.080
 H32  O21  H10  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
 H32  H1   C01  C06  119.12  3.000
 H32  H1   C01  C02  119.48  3.000
 H32  C06  C01  C02  121.40  3.000
 H32  H2   C02  C03  121.74  3.000
 H32  H2   C02  C01  121.01  3.000
 H32  C03  C02  C01  117.25  3.000
 H32  C13  C03  C04  109.30  3.000
 H32  C13  C03  C02  129.50  3.000
 H32  C04  C03  C02  121.20  3.000
 H32  C10  C04  C05  128.74  3.000
 H32  C10  C04  C03  108.79  3.000
 H32  C05  C04  C03  122.46  3.000
 H32  C07  C05  C06  120.30  3.000
 H32  C06  C05  C04  116.14  3.000
 H32  C07  C05  C04  123.56  3.000
 H32  H3   C06  C05  119.67  3.000
 H32  H3   C06  C01  118.77  3.000
 H32  C05  C06  C01  121.55  3.000
 H32  O09  C07  O08  128.57  3.000
 H32  O09  C07  C05  115.74  3.000
 H32  O08  C07  C05  115.64  3.000
 H32  N12  C10  O11  126.60  3.000
 H32  N12  C10  C04  106.50  3.000
 H32  O11  C10  C04  126.90  3.000
 H32  C14  N12  C13  120.67  3.000
 H32  C13  N12  C10  112.21  3.000
 H32  C14  N12  C10  127.11  3.000
 H32  H6   C13  H5   107.92  3.000
 H32  H6   C13  N12  111.02  3.000
 H32  H5   C13  N12  111.13  3.000
 H32  H6   C13  C03  111.86  3.000
 H32  H5   C13  C03  111.74  3.000
 H32  N12  C13  C03  103.19  3.000
 H32  C19  C14  C15  117.85  3.000
 H32  C15  C14  N12  123.41  3.000
 H32  C19  C14  N12  118.74  3.000
 H32  H7   C15  C16  118.42  3.000
 H32  H7   C15  C14  120.91  3.000
 H32  C16  C15  C14  120.67  3.000
 H32  H8   C16  C17  118.89  3.000
 H32  H8   C16  C15  119.18  3.000
 H32  C17  C16  C15  121.92  3.000
 H32  O21  C17  C18  123.88  3.000
 H32  O21  C17  C16  119.63  3.000
 H32  C18  C17  C16  116.49  3.000
 H32  F20  C18  C19  118.77  3.000
 H32  C19  C18  C17  123.05  3.000
 H32  F20  C18  C17  118.18  3.000
 H32  H9   C19  C18  117.55  3.000
 H32  H9   C19  C14  122.44  3.000
 H32  C18  C19  C14  120.02  3.000
 H32  H10  O21  C17  111.31  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
 H32  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 H32  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 H32  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 H32  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 H32  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 H32  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 H32  CONST_07  C17  C18  C19  C14    0.00   0.0  0
 H32  CONST_08  C17  C16  C15  C14    0.00   0.0  0
 H32  CONST_09  C18  C19  C14  C15    0.00   0.0  0
 H32  CONST_10  C18  C17  C16  C15    0.00   0.0  0
 H32  CONST_11  C19  C18  C17  C16    0.00   0.0  0
 H32  CONST_12  C19  C14  C15  C16    0.00   0.0  0
 H32  CONST_13  C18  C19  C14  N12  180.00   0.0  0
 H32  CONST_14  C16  C15  C14  N12  180.00   0.0  0
 H32  CONST_15  C14  N12  C10  C04  180.00   0.0  0
 H32  CONST_16  C13  N12  C10  C04    0.00   0.0  0
 H32  CONST_17  C07  C05  C06  C01  180.00   0.0  0
 H32  CONST_18  C07  C05  C04  C03  180.00   0.0  0
 H32  CONST_19  C10  C04  C05  C07    0.00   0.0  0
 H32  CONST_20  F20  C18  C19  C14  180.00   0.0  0
 H32  CONST_21  O21  C17  C16  C15  180.00   0.0  0
 H32  CONST_22  F20  C18  C17  C16  180.00   0.0  0
 H32  CONST_23  O21  C17  C18  C19  180.00   0.0  0
 H32  CONST_24  C14  N12  C10  O11    0.00   0.0  0
 H32  CONST_25  C13  N12  C10  O11  180.00   0.0  0
 H32  CONST_26  H3   C06  C01  C02  180.00   0.0  0
 H32  CONST_27  H1   C01  C02  C03  180.00   0.0  0
 H32  CONST_28  H2   C02  C03  C04  180.00   0.0  0
 H32  CONST_29  H9   C19  C14  N12    0.00   0.0  0
 H32  CONST_30  H7   C15  C14  N12    0.00   0.0  0
 H32  CONST_31  H8   C16  C15  C14  180.00   0.0  0
 H32  Var_01    C19  C14  N12  C10  179.38  30.0  2
 H32  Var_02    H5   C13  C03  C02  -61.15  30.0  1
 H32  Var_03    O08  C07  C05  C04  -80.82  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
 H32  plan-1  N12  0.020
 H32  plan-1  C14  0.020
 H32  plan-1  C15  0.020
 H32  plan-1  C16  0.020
 H32  plan-1  C17  0.020
 H32  plan-1  C18  0.020
 H32  plan-1  C19  0.020
 H32  plan-1  F20  0.020
 H32  plan-1  O21  0.020
 H32  plan-1  H7   0.020
 H32  plan-1  H8   0.020
 H32  plan-1  H9   0.020
 H32  plan-2  C01  0.020
 H32  plan-2  C02  0.020
 H32  plan-2  C03  0.020
 H32  plan-2  C04  0.020
 H32  plan-2  C05  0.020
 H32  plan-2  C06  0.020
 H32  plan-2  C07  0.020
 H32  plan-2  C10  0.020
 H32  plan-2  O11  0.020
 H32  plan-2  N12  0.020
 H32  plan-2  C13  0.020
 H32  plan-2  C14  0.020
 H32  plan-2  H1   0.020
 H32  plan-2  H2   0.020
 H32  plan-2  H3   0.020
 H32  plan-3  C05  0.020
 H32  plan-3  C07  0.020
 H32  plan-3  O08  0.020
 H32  plan-3  O09  0.020

