# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:41:35 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-phenoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(Oc2ccccc2)cc1
#
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
 JO4  JO4  '4-phenoxybenzoic acid    '  ligand  26  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JO4
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
 JO4  C10   C  CR16  0  -0.326  -2.2785   0.8449  -0.7621
 JO4  C13   C  CR16  0  -0.248  -4.7028   0.0713   0.3582
 JO4  C15   C  CR16  0  -0.299   0.3447   0.1350   0.9119
 JO4  O01   O  O     0  -0.441   4.3881   1.2901   0.8266
 JO4  O03   O  OH1   0  -0.594   4.8223  -0.3605  -0.6088
 JO4  C04   C  CR6   0  -0.089   2.5992  -0.0793   0.0752
 JO4  C05   C  CR16  0  -0.253   2.1654  -1.0499  -0.8259
 JO4  C06   C  CR16  0  -0.314   0.8317  -1.4202  -0.8700
 JO4  C07   C  CR6   0   0.340  -0.0739  -0.8299   0.0004
 JO4  O08   O  O2    0  -0.505  -1.3615  -1.2703  -0.0275
 JO4  C09   C  CR6   0   0.346  -2.3930  -0.3744  -0.1055
 JO4  C11   C  CR16  0  -0.246  -3.3908   1.6717  -0.8525
 JO4  C12   C  CR16  0  -0.267  -4.6043   1.2935  -0.2949
 JO4  C14   C  CR16  0  -0.328  -3.6000  -0.7634   0.4619
 JO4  C16   C  CR16  0  -0.247   1.6750   0.5064   0.9401
 JO4  H101  H  HCR6  0   0.282  -1.3436   1.1532  -1.2125
 JO4  H131  H  HCR6  0   0.263  -5.6439  -0.2365   0.7951
 JO4  H151  H  HCR6  0   0.288  -0.3572   0.5879   1.6003
 JO4  H1    H  HOH1  0   0.488   5.7235  -0.0085  -0.5594
 JO4  H051  H  HCR6  0   0.274   2.8558  -1.5220  -1.5106
 JO4  H061  H  HCR6  0   0.279   0.4936  -2.1670  -1.5763
 JO4  H111  H  HCR6  0   0.264  -3.3014   2.6189  -1.3683
 JO4  H121  H  HCR6  0   0.258  -5.4659   1.9432  -0.3694
 JO4  H141  H  HCR6  0   0.271  -3.6770  -1.7213   0.9608
 JO4  H161  H  HCR6  0   0.273   1.9977   1.2572   1.6486
 JO4  C02   C  C     0   0.531   4.0098   0.3658   0.1464

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
 JO4  C10  C11   aromatic  1.389  0.020  1.389
 JO4  C10  C09   aromatic  1.390  0.020  1.390
 JO4  C11  C12   aromatic  1.388  0.020  1.388
 JO4  C06  C05   aromatic  1.385  0.020  1.385
 JO4  C06  C07   aromatic  1.388  0.020  1.388
 JO4  C12  C13   aromatic  1.389  0.020  1.389
 JO4  C09  O08   single    1.368  0.020  1.368
 JO4  C09  C14   aromatic  1.389  0.020  1.389
 JO4  O08  C07   single    1.361  0.020  1.361
 JO4  C05  C04   aromatic  1.394  0.020  1.394
 JO4  C07  C15   aromatic  1.392  0.020  1.392
 JO4  O01  C02   double    1.208  0.020  1.208
 JO4  C14  C13   aromatic  1.387  0.020  1.387
 JO4  C04  C02   single    1.481  0.020  1.481
 JO4  C04  C16   aromatic  1.395  0.020  1.395
 JO4  C02  O03   single    1.326  0.020  1.326
 JO4  C15  C16   aromatic  1.381  0.020  1.381
 JO4  C10  H101  single    0.930  0.020  1.080
 JO4  C13  H131  single    0.930  0.020  1.080
 JO4  C15  H151  single    0.930  0.020  1.080
 JO4  O03  H1    single    0.850  0.020  0.980
 JO4  C05  H051  single    0.930  0.020  1.080
 JO4  C06  H061  single    0.930  0.020  1.080
 JO4  C11  H111  single    0.930  0.020  1.080
 JO4  C12  H121  single    0.930  0.020  1.080
 JO4  C14  H141  single    0.930  0.020  1.080
 JO4  C16  H161  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
 JO4  H101  C10  C11  119.67  3.000
 JO4  H101  C10  C09  121.18  3.000
 JO4  C11   C10  C09  119.15  3.000
 JO4  H131  C13  C14  119.34  3.000
 JO4  H131  C13  C12  120.11  3.000
 JO4  C14   C13  C12  120.54  3.000
 JO4  H151  C15  C16  119.93  3.000
 JO4  H151  C15  C07  120.77  3.000
 JO4  C16   C15  C07  119.30  3.000
 JO4  H1    O03  C02  110.00  3.000
 JO4  C16   C04  C05  119.16  3.000
 JO4  C16   C04  C02  118.37  3.000
 JO4  C05   C04  C02  122.48  3.000
 JO4  H051  C05  C06  118.57  3.000
 JO4  H051  C05  C04  120.99  3.000
 JO4  C06   C05  C04  120.44  3.000
 JO4  H061  C06  C07  119.93  3.000
 JO4  H061  C06  C05  120.42  3.000
 JO4  C07   C06  C05  119.65  3.000
 JO4  O08   C07  C06  117.82  3.000
 JO4  O08   C07  C15  121.49  3.000
 JO4  C06   C07  C15  120.62  3.000
 JO4  C09   O08  C07  120.15  3.000
 JO4  C14   C09  O08  116.63  3.000
 JO4  C14   C09  C10  120.68  3.000
 JO4  O08   C09  C10  122.64  3.000
 JO4  H111  C11  C12  120.14  3.000
 JO4  H111  C11  C10  119.07  3.000
 JO4  C12   C11  C10  120.79  3.000
 JO4  H121  C12  C11  120.34  3.000
 JO4  H121  C12  C13  120.28  3.000
 JO4  C11   C12  C13  119.38  3.000
 JO4  H141  C14  C09  119.85  3.000
 JO4  H141  C14  C13  120.68  3.000
 JO4  C09   C14  C13  119.46  3.000
 JO4  H161  C16  C04  120.01  3.000
 JO4  H161  C16  C15  119.16  3.000
 JO4  C04   C16  C15  120.83  3.000
 JO4  C04   C02  O03  113.06  3.000
 JO4  O03   C02  O01  123.21  3.000
 JO4  C04   C02  O01  123.73  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
 JO4  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 JO4  CONST_02  C13   C14  C09  C10     0.00   0.0  0
 JO4  CONST_03  C05   C06  C07  C15     0.00   0.0  0
 JO4  CONST_04  C05   C04  C16  C15     0.00   0.0  0
 JO4  CONST_05  C07   C06  C05  C04     0.00   0.0  0
 JO4  CONST_06  C07   C15  C16  C04     0.00   0.0  0
 JO4  CONST_07  C16   C04  C05  C06     0.00   0.0  0
 JO4  CONST_08  C16   C15  C07  C06     0.00   0.0  0
 JO4  CONST_09  C12   C11  C10  C09     0.00   0.0  0
 JO4  CONST_10  C12   C13  C14  C09     0.00   0.0  0
 JO4  CONST_11  C14   C09  C10  C11     0.00   0.0  0
 JO4  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 JO4  CONST_13  O08   C09  C14  C13   180.00   0.0  0
 JO4  CONST_14  C02   C04  C16  C15   180.00   0.0  0
 JO4  CONST_15  C06   C05  C04  C02   180.00   0.0  0
 JO4  CONST_16  O08   C07  C06  C05   180.00   0.0  0
 JO4  CONST_17  C11   C10  C09  O08   180.00   0.0  0
 JO4  CONST_18  C16   C15  C07  O08   180.00   0.0  0
 JO4  CONST_19  H121  C12  C11  C10   180.00   0.0  0
 JO4  CONST_20  H141  C14  C09  C10   180.00   0.0  0
 JO4  CONST_21  H111  C11  C12  C13   180.00   0.0  0
 JO4  CONST_22  H061  C06  C07  C15   180.00   0.0  0
 JO4  CONST_23  H151  C15  C16  C04   180.00   0.0  0
 JO4  CONST_24  H161  C16  C04  C05   180.00   0.0  0
 JO4  CONST_25  H051  C05  C06  C07   180.00   0.0  0
 JO4  CONST_26  H131  C13  C14  C09   180.00   0.0  0
 JO4  CONST_27  H101  C10  C11  C12   180.00   0.0  0
 JO4  CONST_28  H1    O03  C02  C04   180.00   0.0  0
 JO4  Var_01    C14   C09  O08  C07  -151.44  30.0  2
 JO4  Var_02    C05   C04  C02  O01   172.75  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
 JO4  plan-1  C10   0.020
 JO4  plan-1  C13   0.020
 JO4  plan-1  O08   0.020
 JO4  plan-1  C09   0.020
 JO4  plan-1  C11   0.020
 JO4  plan-1  C12   0.020
 JO4  plan-1  C14   0.020
 JO4  plan-1  H101  0.020
 JO4  plan-1  H131  0.020
 JO4  plan-1  H111  0.020
 JO4  plan-1  H121  0.020
 JO4  plan-1  H141  0.020
 JO4  plan-2  C15   0.020
 JO4  plan-2  C04   0.020
 JO4  plan-2  C05   0.020
 JO4  plan-2  C06   0.020
 JO4  plan-2  C07   0.020
 JO4  plan-2  O08   0.020
 JO4  plan-2  C16   0.020
 JO4  plan-2  H151  0.020
 JO4  plan-2  H051  0.020
 JO4  plan-2  H061  0.020
 JO4  plan-2  H161  0.020
 JO4  plan-2  C02   0.020
 JO4  plan-3  O01   0.020
 JO4  plan-3  O03   0.020
 JO4  plan-3  C04   0.020
 JO4  plan-3  H1    0.020
 JO4  plan-3  C02   0.020

