# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:38:38 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: bis(4-hydroxyphenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(=O)c2ccc(O)cc2
#
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
 DBE  DBE  bis(4-hydroxyphenyl)methanone  ligand  26  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DBE
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
 DBE  C5   C  CR16  0  -0.373  34.5056  55.2130  32.3739
 DBE  C4   C  CR16  0  -0.270  33.9629  53.9970  31.9976
 DBE  C10  C  CR16  0  -0.256  35.8896  53.5469  30.6436
 DBE  C1   C  CR16  0  -0.328  36.4525  54.7454  31.0282
 DBE  C6   C  CR6   0   0.365  35.7592  55.5922  31.8969
 DBE  C12  C  CR6   0  -0.059  34.6430  53.1414  31.1311
 DBE  O10  O  O     0  -0.411  34.3506  51.4409  29.5421
 DBE  C11  C  C     0   0.352  34.0563  51.8718  30.6445
 DBE  C13  C  CR6   0  -0.060  33.1044  51.1315  31.5051
 DBE  C18  C  CR16  0  -0.270  33.2032  51.1241  32.8963
 DBE  C17  C  CR16  0  -0.373  32.3430  50.3645  33.6698
 DBE  C16  C  CR6   0   0.365  31.3462  49.6055  33.0589
 DBE  C15  C  CR16  0  -0.329  31.2352  49.6035  31.6664
 DBE  C14  C  CR16  0  -0.256  32.1159  50.3450  30.9066
 DBE  O23  O  OH1   0  -0.618  36.3422  56.7513  32.2313
 DBE  O24  O  OH1   0  -0.619  30.4748  48.8613  33.7541
 DBE  H1   H  HCR6  0   0.271  37.4269  55.0375  30.6576
 DBE  H10  H  HCR6  0   0.264  36.4344  52.9052  29.9637
 DBE  H4   H  HCR6  0   0.275  32.9803  53.7347  32.3671
 DBE  H5   H  HCR6  0   0.280  33.9511  55.8680  33.0358
 DBE  H23  H  HOH1  0   0.480  35.7809  57.2571  32.8303
 DBE  H14  H  HCR6  0   0.263  32.0224  50.3277  29.8284
 DBE  H18  H  HCR6  0   0.276  33.9785  51.6934  33.3922
 DBE  H15  H  HCR6  0   0.271  30.4592  49.0171  31.1909
 DBE  H17  H  HCR6  0   0.279  32.4513  50.3597  34.7483
 DBE  H24  H  HOH1  0   0.479  30.6439  48.9342  34.7005

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
 DBE  C1   C6   aromatic  1.397  0.020  1.397
 DBE  C1   C10  aromatic  1.379  0.020  1.379
 DBE  C4   C5   aromatic  1.384  0.020  1.384
 DBE  C4   C12  aromatic  1.395  0.020  1.395
 DBE  C5   C6   aromatic  1.394  0.020  1.394
 DBE  C6   O23  single    1.340  0.020  1.340
 DBE  O10  C11  double    1.220  0.020  1.220
 DBE  C11  C12  single    1.481  0.020  1.481
 DBE  C11  C13  single    1.481  0.020  1.481
 DBE  C12  C10  aromatic  1.399  0.020  1.399
 DBE  C13  C14  aromatic  1.398  0.020  1.398
 DBE  C13  C18  aromatic  1.395  0.020  1.395
 DBE  C14  C15  aromatic  1.379  0.020  1.379
 DBE  C15  C16  aromatic  1.397  0.020  1.397
 DBE  C16  C17  aromatic  1.394  0.020  1.394
 DBE  C16  O24  single    1.340  0.020  1.340
 DBE  C17  C18  aromatic  1.384  0.020  1.384
 DBE  C1   H1   single    0.930  0.020  1.080
 DBE  C10  H10  single    0.930  0.020  1.080
 DBE  C4   H4   single    0.930  0.020  1.080
 DBE  C5   H5   single    0.930  0.020  1.080
 DBE  O23  H23  single    0.850  0.020  0.980
 DBE  C14  H14  single    0.930  0.020  1.080
 DBE  C18  H18  single    0.930  0.020  1.080
 DBE  C15  H15  single    0.930  0.020  1.080
 DBE  C17  H17  single    0.930  0.020  1.080
 DBE  O24  H24  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
 DBE  H5   C5   C6   120.32  3.000
 DBE  H5   C5   C4   119.77  3.000
 DBE  C6   C5   C4   119.92  3.000
 DBE  H4   C4   C12  120.41  3.000
 DBE  H4   C4   C5   118.44  3.000
 DBE  C12  C4   C5   121.11  3.000
 DBE  H10  C10  C12  119.72  3.000
 DBE  H10  C10  C1   119.02  3.000
 DBE  C12  C10  C1   121.25  3.000
 DBE  H1   C1   C6   119.73  3.000
 DBE  H1   C1   C10  120.42  3.000
 DBE  C6   C1   C10  119.84  3.000
 DBE  O23  C6   C1   117.62  3.000
 DBE  O23  C6   C5   122.77  3.000
 DBE  C1   C6   C5   119.61  3.000
 DBE  C11  C12  C10  119.16  3.000
 DBE  C10  C12  C4   118.25  3.000
 DBE  C11  C12  C4   122.47  3.000
 DBE  C13  C11  O10  120.23  3.000
 DBE  C13  C11  C12  119.48  3.000
 DBE  O10  C11  C12  120.29  3.000
 DBE  C14  C13  C18  118.30  3.000
 DBE  C18  C13  C11  122.45  3.000
 DBE  C14  C13  C11  119.13  3.000
 DBE  H18  C18  C17  118.55  3.000
 DBE  H18  C18  C13  120.33  3.000
 DBE  C17  C18  C13  121.09  3.000
 DBE  H17  C17  C16  120.34  3.000
 DBE  H17  C17  C18  119.76  3.000
 DBE  C16  C17  C18  119.90  3.000
 DBE  O24  C16  C15  117.68  3.000
 DBE  O24  C16  C17  122.68  3.000
 DBE  C15  C16  C17  119.64  3.000
 DBE  H15  C15  C14  120.45  3.000
 DBE  H15  C15  C16  119.71  3.000
 DBE  C14  C15  C16  119.84  3.000
 DBE  H14  C14  C15  119.01  3.000
 DBE  H14  C14  C13  119.77  3.000
 DBE  C15  C14  C13  121.21  3.000
 DBE  H23  O23  C6   110.83  3.000
 DBE  H24  O24  C16  110.68  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
 DBE  CONST_01  C10  C12  C4   C5     0.00   0.0  0
 DBE  CONST_02  C10  C1   C6   C5     0.00   0.0  0
 DBE  CONST_03  C1   C6   C5   C4     0.00   0.0  0
 DBE  CONST_04  C1   C10  C12  C4     0.00   0.0  0
 DBE  CONST_05  C12  C10  C1   C6     0.00   0.0  0
 DBE  CONST_06  C12  C4   C5   C6     0.00   0.0  0
 DBE  CONST_07  C16  C15  C14  C13    0.00   0.0  0
 DBE  CONST_08  C16  C17  C18  C13    0.00   0.0  0
 DBE  CONST_09  C15  C14  C13  C18    0.00   0.0  0
 DBE  CONST_10  C15  C16  C17  C18    0.00   0.0  0
 DBE  CONST_11  C14  C15  C16  C17    0.00   0.0  0
 DBE  CONST_12  C14  C13  C18  C17    0.00   0.0  0
 DBE  CONST_13  C11  C12  C4   C5   180.00   0.0  0
 DBE  CONST_14  O23  C6   C5   C4   180.00   0.0  0
 DBE  CONST_15  O23  C6   C1   C10  180.00   0.0  0
 DBE  CONST_16  C11  C12  C10  C1   180.00   0.0  0
 DBE  CONST_17  C15  C14  C13  C11  180.00   0.0  0
 DBE  CONST_18  C17  C18  C13  C11  180.00   0.0  0
 DBE  CONST_19  O24  C16  C17  C18  180.00   0.0  0
 DBE  CONST_20  O24  C16  C15  C14  180.00   0.0  0
 DBE  CONST_21  H1   C1   C6   C5   180.00   0.0  0
 DBE  CONST_22  H10  C10  C12  C4   180.00   0.0  0
 DBE  CONST_23  H4   C4   C12  C10  180.00   0.0  0
 DBE  CONST_24  H5   C5   C6   C1   180.00   0.0  0
 DBE  CONST_25  H15  C15  C14  C13  180.00   0.0  0
 DBE  CONST_26  H17  C17  C18  C13  180.00   0.0  0
 DBE  CONST_27  H14  C14  C13  C18  180.00   0.0  0
 DBE  CONST_28  H18  C18  C17  C16  180.00   0.0  0
 DBE  Var_01    C13  C11  C12  C4   -30.65  30.0  3
 DBE  Var_02    C14  C13  C11  C12  150.79  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
 DBE  plan-1  C5   0.020
 DBE  plan-1  C4   0.020
 DBE  plan-1  C10  0.020
 DBE  plan-1  C1   0.020
 DBE  plan-1  C6   0.020
 DBE  plan-1  C12  0.020
 DBE  plan-1  C11  0.020
 DBE  plan-1  O23  0.020
 DBE  plan-1  H1   0.020
 DBE  plan-1  H10  0.020
 DBE  plan-1  H4   0.020
 DBE  plan-1  H5   0.020
 DBE  plan-2  C11  0.020
 DBE  plan-2  C13  0.020
 DBE  plan-2  C18  0.020
 DBE  plan-2  C17  0.020
 DBE  plan-2  C16  0.020
 DBE  plan-2  C15  0.020
 DBE  plan-2  C14  0.020
 DBE  plan-2  O24  0.020
 DBE  plan-2  H14  0.020
 DBE  plan-2  H18  0.020
 DBE  plan-2  H15  0.020
 DBE  plan-2  H17  0.020
 DBE  plan-3  C12  0.020
 DBE  plan-3  O10  0.020
 DBE  plan-3  C11  0.020
 DBE  plan-3  C13  0.020

