# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 18:27:50 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: [2,4-bis(oxidanyl)phenyl]-[3,4-bis(oxidanyl)phenyl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1)C(=O)c2ccc(O)c(O)c2
#
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
 P4H  P4H  '[2,4-bis(oxidanyl)phenyl]-[3,4-bis(oxidanyl)phenyl]methanone'  ligand  28  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P4H
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
 P4H  O1   O  O     0  -0.471  19.8386  -20.5604  -20.7667
 P4H  C1   C  C     0   0.397  19.8635  -21.0273  -21.9110
 P4H  C2   C  CR6   0  -0.031  19.5120  -20.1354  -23.0398
 P4H  C3   C  CR16  0  -0.295  18.6951  -20.5498  -24.0864
 P4H  C4   C  CR16  0  -0.333  18.2975  -19.6472  -25.0620
 P4H  C5   C  CR6   0   0.305  18.7197  -18.3277  -25.0178
 P4H  O2   O  OH1   0  -0.618  18.3228  -17.4814  -25.9806
 P4H  C6   C  CR6   0   0.275  19.5473  -17.9049  -23.9633
 P4H  O3   O  OH1   0  -0.640  19.9168  -16.6068  -23.9918
 P4H  C7   C  CR16  0  -0.395  19.9176  -18.7988  -22.9798
 P4H  C8   C  CR6   0  -0.205  20.2156  -22.4246  -22.1322
 P4H  C9   C  CR16  0  -0.279  20.5575  -22.9382  -23.3939
 P4H  C10  C  CR16  0  -0.353  20.8745  -24.2597  -23.5852
 P4H  C11  C  CR6   0   0.392  20.8549  -25.1321  -22.4867
 P4H  O4   O  OH1   0  -0.611  21.1513  -26.4134  -22.7198
 P4H  C12  C  CR16  0  -0.483  20.5549  -24.6569  -21.2181
 P4H  C13  C  CR6   0   0.393  20.2610  -23.3102  -21.0265
 P4H  O5   O  OH1   0  -0.621  20.0186  -22.9012  -19.7865
 P4H  H1   H  HCR6  0   0.275  18.3296  -21.5669  -24.1335
 P4H  H2   H  HCR6  0   0.272  17.6461  -19.9650  -25.8663
 P4H  H3   H  HOH1  0   0.475  18.6808  -16.5975  -25.8309
 P4H  H4   H  HOH1  0   0.484  20.4878  -16.3885  -23.2462
 P4H  H5   H  HCR6  0   0.278  20.5430  -18.4585  -22.1620
 P4H  H6   H  HCR6  0   0.281  20.5977  -22.2724  -24.2449
 P4H  H7   H  HCR6  0   0.268  21.1441  -24.6294  -24.5653
 P4H  H8   H  HOH1  0   0.481  21.1166  -26.9323  -21.9067
 P4H  H9   H  HCR6  0   0.281  20.5658  -25.3205  -20.3604
 P4H  H10  H  HOH1  0   0.477  19.9182  -21.9197  -19.8215

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
 P4H  O2   C5   single    1.342  0.020  1.342
 P4H  C4   C5   aromatic  1.386  0.020  1.386
 P4H  C4   C3   aromatic  1.387  0.020  1.387
 P4H  C5   C6   aromatic  1.406  0.020  1.406
 P4H  C3   C2   aromatic  1.391  0.020  1.391
 P4H  C6   O3   single    1.350  0.020  1.350
 P4H  C6   C7   aromatic  1.380  0.020  1.380
 P4H  C10  C9   aromatic  1.372  0.020  1.372
 P4H  C10  C11  aromatic  1.403  0.020  1.403
 P4H  C9   C8   aromatic  1.405  0.020  1.405
 P4H  C2   C7   aromatic  1.398  0.020  1.398
 P4H  C2   C1   single    1.481  0.020  1.481
 P4H  O4   C11  single    1.336  0.020  1.336
 P4H  C11  C12  aromatic  1.387  0.020  1.387
 P4H  C8   C1   single    1.458  0.020  1.458
 P4H  C8   C13  aromatic  1.417  0.020  1.417
 P4H  C1   O1   double    1.236  0.020  1.236
 P4H  C12  C13  aromatic  1.392  0.020  1.392
 P4H  C13  O5   single    1.328  0.020  1.328
 P4H  C3   H1   single    0.930  0.020  1.080
 P4H  C4   H2   single    0.930  0.020  1.080
 P4H  O2   H3   single    0.850  0.020  0.980
 P4H  O3   H4   single    0.850  0.020  0.980
 P4H  C7   H5   single    0.930  0.020  1.080
 P4H  C9   H6   single    0.930  0.020  1.080
 P4H  C10  H7   single    0.930  0.020  1.080
 P4H  O4   H8   single    0.850  0.020  0.980
 P4H  C12  H9   single    0.930  0.020  1.080
 P4H  O5   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
 P4H  C8   C1   C2   121.26  3.000
 P4H  C8   C1   O1   120.48  3.000
 P4H  C2   C1   O1   118.25  3.000
 P4H  C7   C2   C3   119.18  3.000
 P4H  C7   C2   C1   118.31  3.000
 P4H  C3   C2   C1   122.24  3.000
 P4H  H1   C3   C4   118.97  3.000
 P4H  H1   C3   C2   120.75  3.000
 P4H  C4   C3   C2   120.24  3.000
 P4H  H2   C4   C5   119.10  3.000
 P4H  H2   C4   C3   120.26  3.000
 P4H  C5   C4   C3   120.64  3.000
 P4H  C6   C5   O2   121.51  3.000
 P4H  C6   C5   C4   119.31  3.000
 P4H  O2   C5   C4   119.18  3.000
 P4H  H3   O2   C5   110.89  3.000
 P4H  C7   C6   O3   124.38  3.000
 P4H  C7   C6   C5   119.87  3.000
 P4H  O3   C6   C5   115.75  3.000
 P4H  H4   O3   C6   111.31  3.000
 P4H  H5   C7   C6   119.28  3.000
 P4H  H5   C7   C2   119.98  3.000
 P4H  C6   C7   C2   120.73  3.000
 P4H  C13  C8   C9   117.68  3.000
 P4H  C13  C8   C1   119.23  3.000
 P4H  C9   C8   C1   123.07  3.000
 P4H  H6   C9   C10  118.34  3.000
 P4H  H6   C9   C8   119.40  3.000
 P4H  C10  C9   C8   122.25  3.000
 P4H  H7   C10  C11  120.03  3.000
 P4H  H7   C10  C9   120.86  3.000
 P4H  C11  C10  C9   119.10  3.000
 P4H  C12  C11  O4   122.41  3.000
 P4H  C12  C11  C10  120.40  3.000
 P4H  O4   C11  C10  117.18  3.000
 P4H  H8   O4   C11  111.14  3.000
 P4H  H9   C12  C13  119.03  3.000
 P4H  H9   C12  C11  120.76  3.000
 P4H  C13  C12  C11  120.19  3.000
 P4H  O5   C13  C12  117.72  3.000
 P4H  O5   C13  C8   122.01  3.000
 P4H  C12  C13  C8   120.27  3.000
 P4H  H10  O5   C13  106.96  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
 P4H  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 P4H  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 P4H  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 P4H  CONST_04  C6   C7   C2   C3     0.00   0.0  0
 P4H  CONST_05  C7   C6   C5   C4     0.00   0.0  0
 P4H  CONST_06  C7   C2   C3   C4     0.00   0.0  0
 P4H  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 P4H  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 P4H  CONST_09  C12  C11  C10  C9     0.00   0.0  0
 P4H  CONST_10  C12  C13  C8   C9     0.00   0.0  0
 P4H  CONST_11  C13  C8   C9   C10    0.00   0.0  0
 P4H  CONST_12  C13  C12  C11  C10    0.00   0.0  0
 P4H  CONST_13  C4   C3   C2   C1   180.00   0.0  0
 P4H  CONST_14  C6   C7   C2   C1   180.00   0.0  0
 P4H  CONST_15  C10  C9   C8   C1   180.00   0.0  0
 P4H  CONST_16  C12  C13  C8   C1   180.00   0.0  0
 P4H  CONST_17  O3   C6   C7   C2   180.00   0.0  0
 P4H  CONST_18  O2   C5   C4   C3   180.00   0.0  0
 P4H  CONST_19  O3   C6   C5   C4   180.00   0.0  0
 P4H  CONST_20  C7   C6   C5   O2   180.00   0.0  0
 P4H  CONST_21  O4   C11  C10  C9   180.00   0.0  0
 P4H  CONST_22  O5   C13  C8   C9   180.00   0.0  0
 P4H  CONST_23  O5   C13  C12  C11  180.00   0.0  0
 P4H  CONST_24  C13  C12  C11  O4   180.00   0.0  0
 P4H  CONST_25  H2   C4   C3   C2   180.00   0.0  0
 P4H  CONST_26  H5   C7   C2   C3   180.00   0.0  0
 P4H  CONST_27  H1   C3   C4   C5   180.00   0.0  0
 P4H  CONST_28  H7   C10  C9   C8   180.00   0.0  0
 P4H  CONST_29  H9   C12  C13  C8   180.00   0.0  0
 P4H  CONST_30  H6   C9   C10  C11  180.00   0.0  0
 P4H  Var_01    C9   C8   C1   C2    15.65  30.0  3
 P4H  Var_02    C8   C1   C2   C3    42.30  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
 P4H  plan-1  C1   0.020
 P4H  plan-1  C2   0.020
 P4H  plan-1  C3   0.020
 P4H  plan-1  C4   0.020
 P4H  plan-1  C5   0.020
 P4H  plan-1  O2   0.020
 P4H  plan-1  C6   0.020
 P4H  plan-1  O3   0.020
 P4H  plan-1  C7   0.020
 P4H  plan-1  H1   0.020
 P4H  plan-1  H2   0.020
 P4H  plan-1  H5   0.020
 P4H  plan-2  C1   0.020
 P4H  plan-2  C8   0.020
 P4H  plan-2  C9   0.020
 P4H  plan-2  C10  0.020
 P4H  plan-2  C11  0.020
 P4H  plan-2  O4   0.020
 P4H  plan-2  C12  0.020
 P4H  plan-2  C13  0.020
 P4H  plan-2  O5   0.020
 P4H  plan-2  H6   0.020
 P4H  plan-2  H7   0.020
 P4H  plan-2  H9   0.020
 P4H  plan-3  O1   0.020
 P4H  plan-3  C1   0.020
 P4H  plan-3  C2   0.020
 P4H  plan-3  C8   0.020

