# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:00:48 2021
#   Inital geometry file: a 154 line input string
#   Ligand name: 3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=C([C@@H]2C[C@@H](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16
#
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
 UA7  UA7  3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one  ligand  58  35  .  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_UA7
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
 UA7  C01   C   CH2   0  -0.390  26.2114  -11.9246  55.0818
 UA7  C02   C   CH1   0  -0.378  27.1433  -13.0280  54.5866
 UA7  C03   C   CH2   0  -0.465  28.4092  -12.3888  54.0184
 UA7  C04   C   CR6   0   0.049  28.1104  -11.3283  52.9932
 UA7  C05   C   CR16  0  -0.317  29.0834  -10.9990  52.0494
 UA7  C06   C   CR16  0  -0.262  28.8592  -10.0268  51.0891
 UA7  C07   C   CR16  0  -0.262  27.6334   -9.3735  51.0552
 UA7  C08   C   CR16  0  -0.282  26.6605   -9.6969  51.9864
 UA7  C09   C   CR6   0   0.155  26.8857  -10.6610  52.9685
 UA7  C10   C   CH1   0  -0.366  25.7665  -11.0168  53.9299
 UA7  C11   C   CR6   0  -0.261  25.0572   -9.7935  54.4507
 UA7  C12   C   CR6   0   0.426  23.7103   -9.6228  54.3536
 UA7  C13   C   CR66  0  -0.056  23.0755   -8.4260  54.8688
 UA7  C14   C   CR16  0  -0.323  21.7024   -8.1616  54.7983
 UA7  C15   C   CR16  0  -0.247  21.1856   -6.9882  55.3065
 UA7  C16   C   CR16  0  -0.254  22.0336   -6.0525  55.8974
 UA7  C17   C   CR16  0  -0.320  23.3916   -6.2900  55.9790
 UA7  C18   C   CR66  0   0.352  23.9019   -7.4752  55.4644
 UA7  C20   C   CR6   0   0.549  25.8594   -8.7874  55.1016
 UA7  C23   C   CR6   0   0.196  27.4634  -14.0219  55.6721
 UA7  C24   C   CR16  0  -0.306  28.0830  -13.6259  56.8571
 UA7  C25   C   CR16  0  -0.293  28.3755  -14.5427  57.8529
 UA7  C26   C   CR6   0   0.069  28.0568  -15.8936  57.7018
 UA7  C27   C   CR16  0  -0.289  27.4364  -16.2909  56.5187
 UA7  C28   C   CR16  0  -0.328  27.1475  -15.3688  55.5234
 UA7  C29   C   CR6   0   0.096  28.3694  -16.8695  58.7630
 UA7  C30   C   CR16  0  -0.307  27.4980  -17.9201  59.0529
 UA7  C31   C   CR16  0  -0.211  27.7835  -18.8405  60.0494
 UA7  C32   C   CR6   0  -0.126  28.9610  -18.7117  60.7710
 UA7  C33   C   CR16  0  -0.211  29.8479  -17.6787  60.5065
 UA7  C34   C   CR16  0  -0.307  29.5455  -16.7676  59.5065
 UA7  O19   O   O     0  -0.466  25.2307   -7.6702  55.5655
 UA7  O21   O   O     0  -0.427  27.0525   -8.8390  55.2764
 UA7  O22   O   OH1   0  -0.586  22.9856  -10.5710  53.7716
 UA7  BR3   BR  BR    0  -0.047  29.3614  -19.9584  62.1314
 UA7  H012  H   HCH2  0   0.236  26.7218  -11.3405  55.8510
 UA7  H011  H   HCH2  0   0.250  25.3230  -12.3567  55.5474
 UA7  H021  H   HCH1  0   0.251  26.6391  -13.5681  53.7768
 UA7  H032  H   HCH2  0   0.254  29.0512  -13.1545  53.5760
 UA7  H031  H   HCH2  0   0.245  28.9873  -11.9457  54.8373
 UA7  H051  H   HCR6  0   0.242  30.0332  -11.5218  52.0715
 UA7  H061  H   HCR6  0   0.248  29.6300   -9.7862  50.3682
 UA7  H071  H   HCR6  0   0.249  27.4362   -8.6186  50.3046
 UA7  H081  H   HCR6  0   0.243  25.7045   -9.1862  51.9516
 UA7  H101  H   HCH1  0   0.278  25.0442  -11.5905  53.3418
 UA7  H141  H   HCR6  0   0.263  21.0136   -8.8656  54.3466
 UA7  H151  H   HCR6  0   0.274  20.1234   -6.7971  55.2447
 UA7  H161  H   HCR6  0   0.277  21.6295   -5.1322  56.2964
 UA7  H171  H   HCR6  0   0.286  24.0585   -5.5702  56.4353
 UA7  H241  H   HCR6  0   0.249  28.3362  -12.5845  57.0180
 UA7  H251  H   HCR6  0   0.254  28.8390  -14.1958  58.7681
 UA7  H271  H   HCR6  0   0.254  27.1936  -17.3341  56.3576
 UA7  H281  H   HCR6  0   0.251  26.6734  -15.7080  54.6099
 UA7  H301  H   HCR6  0   0.266  26.5668  -18.0163  58.5091
 UA7  H311  H   HCR6  0   0.281  27.0833  -19.6387  60.2565
 UA7  H331  H   HCR6  0   0.281  30.7721  -17.5798  61.0598
 UA7  H341  H   HCR6  0   0.266  30.2554  -15.9777  59.2964
 UA7  H221  H   HOH1  0   0.496  22.0474  -10.3554  53.7338

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
 UA7  C07  C06   aromatic  1.389  0.020  1.389
 UA7  C07  C08   aromatic  1.385  0.020  1.385
 UA7  C06  C05   aromatic  1.385  0.020  1.385
 UA7  C08  C09   aromatic  1.394  0.020  1.394
 UA7  C05  C04   aromatic  1.395  0.020  1.395
 UA7  C09  C04   aromatic  1.395  0.020  1.395
 UA7  C09  C10   single    1.518  0.020  1.518
 UA7  C04  C03   single    1.505  0.020  1.505
 UA7  O22  C12   single    1.328  0.020  1.328
 UA7  C03  C02   single    1.528  0.020  1.528
 UA7  C10  C11   single    1.507  0.020  1.507
 UA7  C10  C01   single    1.533  0.020  1.533
 UA7  C12  C11   double    1.361  0.020  1.361
 UA7  C12  C13   single    1.449  0.020  1.449
 UA7  C02  C01   single    1.527  0.020  1.527
 UA7  C02  C23   single    1.506  0.020  1.506
 UA7  C11  C20   single    1.442  0.020  1.442
 UA7  C14  C13   aromatic  1.400  0.020  1.400
 UA7  C14  C15   aromatic  1.379  0.020  1.379
 UA7  C13  C18   aromatic  1.393  0.020  1.393
 UA7  O21  C20   double    1.207  0.020  1.207
 UA7  C20  O19   single    1.363  0.020  1.363
 UA7  C28  C23   aromatic  1.391  0.020  1.391
 UA7  C28  C27   aromatic  1.387  0.020  1.387
 UA7  C15  C16   aromatic  1.394  0.020  1.394
 UA7  C18  O19   single    1.347  0.020  1.347
 UA7  C18  C17   aromatic  1.389  0.020  1.389
 UA7  C23  C24   aromatic  1.395  0.020  1.395
 UA7  C16  C17   aromatic  1.381  0.020  1.381
 UA7  C27  C26   aromatic  1.394  0.020  1.394
 UA7  C24  C25   aromatic  1.385  0.020  1.385
 UA7  C26  C25   aromatic  1.396  0.020  1.396
 UA7  C26  C29   single    1.475  0.020  1.475
 UA7  C30  C29   aromatic  1.395  0.020  1.395
 UA7  C30  C31   aromatic  1.386  0.020  1.386
 UA7  C29  C34   aromatic  1.395  0.020  1.395
 UA7  C31  C32   aromatic  1.387  0.020  1.387
 UA7  C34  C33   aromatic  1.386  0.020  1.386
 UA7  C32  C33   aromatic  1.387  0.020  1.387
 UA7  C32  BR3   single    1.888  0.020  1.888
 UA7  C01  H012  single    0.970  0.020  1.090
 UA7  C01  H011  single    0.970  0.020  1.090
 UA7  C02  H021  single    0.970  0.020  1.090
 UA7  C03  H032  single    0.970  0.020  1.090
 UA7  C03  H031  single    0.970  0.020  1.090
 UA7  C05  H051  single    0.930  0.020  1.080
 UA7  C06  H061  single    0.930  0.020  1.080
 UA7  C07  H071  single    0.930  0.020  1.080
 UA7  C08  H081  single    0.930  0.020  1.080
 UA7  C10  H101  single    0.970  0.020  1.090
 UA7  C14  H141  single    0.930  0.020  1.080
 UA7  C15  H151  single    0.930  0.020  1.080
 UA7  C16  H161  single    0.930  0.020  1.080
 UA7  C17  H171  single    0.930  0.020  1.080
 UA7  C24  H241  single    0.930  0.020  1.080
 UA7  C25  H251  single    0.930  0.020  1.080
 UA7  C27  H271  single    0.930  0.020  1.080
 UA7  C28  H281  single    0.930  0.020  1.080
 UA7  C30  H301  single    0.930  0.020  1.080
 UA7  C31  H311  single    0.930  0.020  1.080
 UA7  C33  H331  single    0.930  0.020  1.080
 UA7  C34  H341  single    0.930  0.020  1.080
 UA7  O22  H221  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
 UA7  H011  C01  H012  106.95  3.000
 UA7  H011  C01  C10   108.58  3.000
 UA7  H012  C01  C10   110.37  3.000
 UA7  H011  C01  C02   110.42  3.000
 UA7  H012  C01  C02   109.24  3.000
 UA7  C10   C01  C02   111.19  3.000
 UA7  H021  C02  C23   107.76  3.000
 UA7  H021  C02  C03   108.21  3.000
 UA7  C23   C02  C03   111.59  3.000
 UA7  H021  C02  C01   108.36  3.000
 UA7  C23   C02  C01   111.89  3.000
 UA7  C03   C02  C01   108.91  3.000
 UA7  H031  C03  H032  106.02  3.000
 UA7  H031  C03  C04   109.20  3.000
 UA7  H032  C03  C04   109.55  3.000
 UA7  H031  C03  C02   109.17  3.000
 UA7  H032  C03  C02   110.13  3.000
 UA7  C04   C03  C02   112.56  3.000
 UA7  C09   C04  C05   119.17  3.000
 UA7  C09   C04  C03   121.57  3.000
 UA7  C05   C04  C03   119.25  3.000
 UA7  H051  C05  C06   119.63  3.000
 UA7  H051  C05  C04   118.91  3.000
 UA7  C06   C05  C04   121.47  3.000
 UA7  H061  C06  C07   120.49  3.000
 UA7  H061  C06  C05   120.17  3.000
 UA7  C07   C06  C05   119.33  3.000
 UA7  H071  C07  C08   120.07  3.000
 UA7  H071  C07  C06   120.37  3.000
 UA7  C08   C07  C06   119.57  3.000
 UA7  H081  C08  C09   119.38  3.000
 UA7  H081  C08  C07   119.19  3.000
 UA7  C09   C08  C07   121.43  3.000
 UA7  C10   C09  C08   119.28  3.000
 UA7  C10   C09  C04   121.60  3.000
 UA7  C08   C09  C04   119.01  3.000
 UA7  H101  C10  C11   107.50  3.000
 UA7  H101  C10  C09   105.63  3.000
 UA7  C11   C10  C09   112.06  3.000
 UA7  H101  C10  C01   106.57  3.000
 UA7  C11   C10  C01   110.96  3.000
 UA7  C09   C10  C01   113.63  3.000
 UA7  C20   C11  C12   119.68  3.000
 UA7  C20   C11  C10   117.42  3.000
 UA7  C12   C11  C10   122.88  3.000
 UA7  O22   C12  C13   120.43  3.000
 UA7  C13   C12  C11   120.77  3.000
 UA7  O22   C12  C11   118.80  3.000
 UA7  C18   C13  C14   118.31  3.000
 UA7  C18   C13  C12   117.11  3.000
 UA7  C14   C13  C12   124.58  3.000
 UA7  H141  C14  C15   117.91  3.000
 UA7  H141  C14  C13   121.44  3.000
 UA7  C15   C14  C13   120.64  3.000
 UA7  H151  C15  C16   120.21  3.000
 UA7  H151  C15  C14   119.84  3.000
 UA7  C16   C15  C14   119.95  3.000
 UA7  H161  C16  C17   119.47  3.000
 UA7  H161  C16  C15   120.02  3.000
 UA7  C17   C16  C15   120.51  3.000
 UA7  H171  C17  C18   119.82  3.000
 UA7  H171  C17  C16   121.09  3.000
 UA7  C18   C17  C16   119.08  3.000
 UA7  O19   C18  C17   117.27  3.000
 UA7  C17   C18  C13   121.51  3.000
 UA7  O19   C18  C13   121.22  3.000
 UA7  O21   C20  O19   116.21  3.000
 UA7  O19   C20  C11   117.96  3.000
 UA7  O21   C20  C11   125.83  3.000
 UA7  C28   C23  C24   117.81  3.000
 UA7  C24   C23  C02   121.29  3.000
 UA7  C28   C23  C02   120.90  3.000
 UA7  H241  C24  C25   118.69  3.000
 UA7  H241  C24  C23   120.19  3.000
 UA7  C25   C24  C23   121.12  3.000
 UA7  H251  C25  C26   119.94  3.000
 UA7  H251  C25  C24   119.08  3.000
 UA7  C26   C25  C24   120.97  3.000
 UA7  C29   C26  C27   121.09  3.000
 UA7  C29   C26  C25   120.92  3.000
 UA7  C27   C26  C25   117.98  3.000
 UA7  H271  C27  C28   119.14  3.000
 UA7  H271  C27  C26   120.03  3.000
 UA7  C28   C27  C26   120.82  3.000
 UA7  H281  C28  C27   119.20  3.000
 UA7  H281  C28  C23   119.50  3.000
 UA7  C27   C28  C23   121.30  3.000
 UA7  C34   C29  C30   118.08  3.000
 UA7  C34   C29  C26   120.91  3.000
 UA7  C30   C29  C26   121.01  3.000
 UA7  H301  C30  C31   118.63  3.000
 UA7  H301  C30  C29   119.98  3.000
 UA7  C31   C30  C29   121.37  3.000
 UA7  H311  C31  C32   121.23  3.000
 UA7  H311  C31  C30   119.62  3.000
 UA7  C32   C31  C30   119.16  3.000
 UA7  BR3   C32  C33   119.57  3.000
 UA7  BR3   C32  C31   119.57  3.000
 UA7  C33   C32  C31   120.85  3.000
 UA7  H331  C33  C34   119.69  3.000
 UA7  H331  C33  C32   121.13  3.000
 UA7  C34   C33  C32   119.18  3.000
 UA7  H341  C34  C33   118.46  3.000
 UA7  H341  C34  C29   120.18  3.000
 UA7  C33   C34  C29   121.36  3.000
 UA7  C20   O19  C18   123.24  3.000
 UA7  H221  O22  C12   112.88  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
 UA7  CONST_01  C07   C06  C05  C04     0.00   0.0  0
 UA7  CONST_02  C07   C08  C09  C04     0.00   0.0  0
 UA7  CONST_03  C08   C07  C06  C05     0.00   0.0  0
 UA7  CONST_04  C08   C09  C04  C05     0.00   0.0  0
 UA7  CONST_05  C09   C08  C07  C06     0.00   0.0  0
 UA7  CONST_06  C09   C04  C05  C06     0.00   0.0  0
 UA7  CONST_07  C16   C15  C14  C13     0.00   0.0  0
 UA7  CONST_08  C16   C17  C18  C13     0.00   0.0  0
 UA7  CONST_09  C17   C18  C13  C14     0.00   0.0  0
 UA7  CONST_10  C17   C16  C15  C14     0.00   0.0  0
 UA7  CONST_11  C18   C13  C14  C15     0.00   0.0  0
 UA7  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 UA7  CONST_13  C26   C27  C28  C23     0.00   0.0  0
 UA7  CONST_14  C26   C25  C24  C23     0.00   0.0  0
 UA7  CONST_15  C27   C28  C23  C24     0.00   0.0  0
 UA7  CONST_16  C27   C26  C25  C24     0.00   0.0  0
 UA7  CONST_17  C29   C26  C25  C24   180.00   0.0  0
 UA7  CONST_18  C28   C23  C24  C25     0.00   0.0  0
 UA7  CONST_19  C28   C27  C26  C25     0.00   0.0  0
 UA7  CONST_22  C31   C30  C29  C26   180.00   0.0  0
 UA7  CONST_23  C33   C34  C29  C26   180.00   0.0  0
 UA7  CONST_26  C29   C26  C27  C28   180.00   0.0  0
 UA7  CONST_27  C32   C31  C30  C29     0.00   0.0  0
 UA7  CONST_28  C32   C33  C34  C29     0.00   0.0  0
 UA7  CONST_29  C33   C34  C29  C30     0.00   0.0  0
 UA7  CONST_30  C33   C32  C31  C30     0.00   0.0  0
 UA7  CONST_31  C34   C29  C30  C31     0.00   0.0  0
 UA7  CONST_32  C34   C33  C32  C31     0.00   0.0  0
 UA7  CONST_33  C27   C28  C23  C02   180.00   0.0  0
 UA7  CONST_34  C25   C24  C23  C02   180.00   0.0  0
 UA7  CONST_35  BR3   C32  C31  C30   180.00   0.0  0
 UA7  CONST_36  BR3   C32  C33  C34   180.00   0.0  0
 UA7  CONST_37  H281  C28  C23  C02     0.00   0.0  0
 UA7  CONST_38  H241  C24  C23  C02     0.00   0.0  0
 UA7  CONST_39  H051  C05  C04  C03     0.00   0.0  0
 UA7  CONST_40  H061  C06  C05  C04   180.00   0.0  0
 UA7  CONST_41  H081  C08  C09  C04   180.00   0.0  0
 UA7  CONST_42  H071  C07  C06  C05   180.00   0.0  0
 UA7  CONST_43  H141  C14  C13  C12     0.00   0.0  0
 UA7  CONST_44  H151  C15  C14  C13   180.00   0.0  0
 UA7  CONST_45  H171  C17  C18  C13   180.00   0.0  0
 UA7  CONST_46  H161  C16  C15  C14   180.00   0.0  0
 UA7  CONST_47  H271  C27  C28  C23   180.00   0.0  0
 UA7  CONST_48  H251  C25  C24  C23   180.00   0.0  0
 UA7  CONST_49  H301  C30  C29  C26     0.00   0.0  0
 UA7  CONST_50  H341  C34  C29  C26     0.00   0.0  0
 UA7  CONST_51  H311  C31  C30  C29   180.00   0.0  0
 UA7  CONST_52  H331  C33  C34  C29   180.00   0.0  0
 UA7  Var_01    C05   C04  C03  C02  -156.86  30.0  1
 UA7  Var_02    C13   C12  C11  C10  -179.90  30.0  1
 UA7  Var_03    O19   C20  C11  C10   179.38  30.0  1
 UA7  Var_04    C14   C13  C12  C11   179.25  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UA7  chir_01  C02  C03  C01  C23  positiv
 UA7  chir_02  C10  C09  C11  C01  positiv

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
 UA7  plan-1  C02   0.020
 UA7  plan-1  C23   0.020
 UA7  plan-1  C24   0.020
 UA7  plan-1  C25   0.020
 UA7  plan-1  C26   0.020
 UA7  plan-1  C27   0.020
 UA7  plan-1  C28   0.020
 UA7  plan-1  C29   0.020
 UA7  plan-1  H241  0.020
 UA7  plan-1  H251  0.020
 UA7  plan-1  H271  0.020
 UA7  plan-1  H281  0.020
 UA7  plan-2  C26   0.020
 UA7  plan-2  C29   0.020
 UA7  plan-2  C30   0.020
 UA7  plan-2  C31   0.020
 UA7  plan-2  C32   0.020
 UA7  plan-2  C33   0.020
 UA7  plan-2  C34   0.020
 UA7  plan-2  BR3   0.020
 UA7  plan-2  H301  0.020
 UA7  plan-2  H311  0.020
 UA7  plan-2  H331  0.020
 UA7  plan-2  H341  0.020
 UA7  plan-3  C03   0.020
 UA7  plan-3  C04   0.020
 UA7  plan-3  C05   0.020
 UA7  plan-3  C06   0.020
 UA7  plan-3  C07   0.020
 UA7  plan-3  C08   0.020
 UA7  plan-3  C09   0.020
 UA7  plan-3  C10   0.020
 UA7  plan-3  H051  0.020
 UA7  plan-3  H061  0.020
 UA7  plan-3  H071  0.020
 UA7  plan-3  H081  0.020
 UA7  plan-4  C12   0.020
 UA7  plan-4  C13   0.020
 UA7  plan-4  C14   0.020
 UA7  plan-4  C15   0.020
 UA7  plan-4  C16   0.020
 UA7  plan-4  C17   0.020
 UA7  plan-4  C18   0.020
 UA7  plan-4  O19   0.020
 UA7  plan-4  H141  0.020
 UA7  plan-4  H151  0.020
 UA7  plan-4  H161  0.020
 UA7  plan-4  H171  0.020
 UA7  plan-5  C11   0.020
 UA7  plan-5  C20   0.020
 UA7  plan-5  O19   0.020
 UA7  plan-5  O21   0.020

