# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 15:36:12 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 4-bromophenyl 1~4~,3~4~-dihydroxy[1~1~,2~1~:2~2~,3~1~-terphenyl]-2~4~-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2ccc(cc2c3ccc(O)cc3)[S](=O)(=O)Oc4ccc(Br)cc4
#
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
 7M7  7M7  '4-bromophenyl 1~4~,3~4~-dihydroxy[1~1~,2~1~:2~2~,3~1~-terphenyl]-2~4~-sulfonate'  ligand  48  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7M7
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
 7M7  O01  O   OH1   0  -0.629   6.8001  -2.1540   2.2043
 7M7  C02  C   CR6   0   0.347   5.6333  -1.8320   1.6151
 7M7  C03  C   CR16  0  -0.373   4.3975  -2.0819   2.2044
 7M7  C04  C   CR16  0  -0.278   3.2320  -1.7248   1.5437
 7M7  C05  C   CR16  0  -0.321   5.6834  -1.2249   0.3605
 7M7  C06  C   CR16  0  -0.258   4.5133  -0.8685  -0.2831
 7M7  C07  C   CR6   0  -0.016   3.2666  -1.1103   0.2952
 7M7  C08  C   CR6   0   0.089   2.0109  -0.7671  -0.4064
 7M7  C09  C   CR16  0  -0.270   1.0498  -1.7612  -0.5575
 7M7  C10  C   CR6   0  -0.240  -0.1247  -1.5003  -1.2477
 7M7  S11  S   S     0   1.458  -1.3357  -2.7640  -1.3714
 7M7  O12  O   OC2   0  -0.592  -2.0806  -2.6776   0.0797
 7M7  C13  C   CR6   0   0.314  -2.8165  -1.5435   0.3736
 7M7  C14  C   CR16  0  -0.283  -4.1277  -1.4400  -0.0607
 7M7  C15  C   CR16  0  -0.227  -4.8682  -0.3178   0.2779
 7M7  C16  C   CR6   0  -0.109  -4.2806   0.6827   1.0396
 7M7  BR1  BR  BR    0  -0.032  -5.2884   2.2095   1.4969
 7M7  C18  C   CR16  0  -0.224  -2.9679   0.5769   1.4757
 7M7  C19  C   CR16  0  -0.279  -2.2297  -0.5466   1.1359
 7M7  O20  O   OS    0  -0.614  -2.2904  -2.4170  -2.3995
 7M7  O21  O   OS    0  -0.617  -0.7258  -4.0708  -1.3357
 7M7  C22  C   CR16  0  -0.208  -0.3746  -0.2572  -1.8081
 7M7  C23  C   CR16  0  -0.288   0.5772   0.7326  -1.6488
 7M7  C24  C   CR6   0   0.099   1.7634   0.5089  -0.9483
 7M7  C25  C   CR6   0  -0.012   2.7065   1.6344  -0.7934
 7M7  C26  C   CR16  0  -0.279   3.0709   2.4016  -1.8970
 7M7  C27  C   CR16  0  -0.374   3.9314   3.4809  -1.7724
 7M7  C28  C   CR6   0   0.349   4.4386   3.8229  -0.5221
 7M7  O29  O   OH1   0  -0.628   5.2732   4.8616  -0.3348
 7M7  C30  C   CR16  0  -0.322   4.0746   3.0701   0.5942
 7M7  C31  C   CR16  0  -0.258   3.2256   1.9891   0.4528
 7M7  H1   H   HOH1  0   0.475   6.6420  -2.5683   3.0599
 7M7  H2   H   HCR6  0   0.273   4.3393  -2.5529   3.1793
 7M7  H3   H   HCR6  0   0.258   2.2804  -1.9160   2.0248
 7M7  H4   H   HCR6  0   0.265   6.6415  -1.0372  -0.1077
 7M7  H5   H   HCR6  0   0.256   4.5751  -0.4024  -1.2581
 7M7  H6   H   HCR6  0   0.289   1.2454  -2.7487  -0.1594
 7M7  H7   H   HCR6  0   0.292  -4.5825  -2.2296  -0.6428
 7M7  H8   H   HCR6  0   0.291  -5.8933  -0.2364  -0.0565
 7M7  H9   H   HCR6  0   0.290  -2.5097   1.3537   2.0721
 7M7  H10  H   HCR6  0   0.288  -1.2075  -0.6447   1.4774
 7M7  H11  H   HCR6  0   0.291  -1.2871  -0.0497  -2.3491
 7M7  H12  H   HCR6  0   0.273   0.3792   1.7164  -2.0537
 7M7  H13  H   HCR6  0   0.262   2.6955   2.1448  -2.8802
 7M7  H14  H   HCR6  0   0.274   4.2060   4.0535  -2.6512
 7M7  H15  H   HOH1  0   0.476   5.4437   5.3104  -1.1704
 7M7  H16  H   HCR6  0   0.266   4.4573   3.3376   1.5710
 7M7  H17  H   HCR6  0   0.257   2.9538   1.4216   1.3334

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
 7M7  O29  C28  single    1.346  0.020  1.346
 7M7  C28  C30  aromatic  1.395  0.020  1.395
 7M7  C28  C27  aromatic  1.392  0.020  1.392
 7M7  C30  C31  aromatic  1.382  0.020  1.382
 7M7  C27  C26  aromatic  1.386  0.020  1.386
 7M7  C31  C25  aromatic  1.396  0.020  1.396
 7M7  C26  C25  aromatic  1.393  0.020  1.393
 7M7  C25  C24  single    1.477  0.020  1.477
 7M7  O01  C02  single    1.346  0.020  1.346
 7M7  C03  C02  aromatic  1.392  0.020  1.392
 7M7  C03  C04  aromatic  1.387  0.020  1.387
 7M7  C02  C05  aromatic  1.395  0.020  1.395
 7M7  C04  C07  aromatic  1.392  0.020  1.392
 7M7  BR1  C16  single    1.886  0.020  1.886
 7M7  C24  C23  aromatic  1.396  0.020  1.396
 7M7  C24  C08  aromatic  1.408  0.020  1.408
 7M7  C05  C06  aromatic  1.382  0.020  1.382
 7M7  C07  C06  aromatic  1.395  0.020  1.395
 7M7  C07  C08  single    1.479  0.020  1.479
 7M7  C23  C22  aromatic  1.382  0.020  1.382
 7M7  C08  C09  aromatic  1.391  0.020  1.391
 7M7  C16  C18  aromatic  1.387  0.020  1.387
 7M7  C16  C15  aromatic  1.388  0.020  1.388
 7M7  C18  C19  aromatic  1.387  0.020  1.387
 7M7  C22  C10  aromatic  1.386  0.020  1.386
 7M7  C09  C10  aromatic  1.387  0.020  1.387
 7M7  C15  C14  aromatic  1.387  0.020  1.387
 7M7  C19  C13  aromatic  1.385  0.020  1.385
 7M7  C10  S11  single    1.755  0.020  1.755
 7M7  C14  C13  aromatic  1.385  0.020  1.385
 7M7  C13  O12  single    1.383  0.020  1.383
 7M7  O12  S11  single    1.633  0.020  1.633
 7M7  S11  O21  deloc     1.443  0.020  1.443
 7M7  S11  O20  deloc     1.445  0.020  1.445
 7M7  O01  H1   single    0.850  0.020  0.980
 7M7  C03  H2   single    0.930  0.020  1.080
 7M7  C04  H3   single    0.930  0.020  1.080
 7M7  C05  H4   single    0.930  0.020  1.080
 7M7  C06  H5   single    0.930  0.020  1.080
 7M7  C09  H6   single    0.930  0.020  1.080
 7M7  C14  H7   single    0.930  0.020  1.080
 7M7  C15  H8   single    0.930  0.020  1.080
 7M7  C18  H9   single    0.930  0.020  1.080
 7M7  C19  H10  single    0.930  0.020  1.080
 7M7  C22  H11  single    0.930  0.020  1.080
 7M7  C23  H12  single    0.930  0.020  1.080
 7M7  C26  H13  single    0.930  0.020  1.080
 7M7  C27  H14  single    0.930  0.020  1.080
 7M7  O29  H15  single    0.850  0.020  0.980
 7M7  C30  H16  single    0.930  0.020  1.080
 7M7  C31  H17  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
 7M7  H1   O01  C02  110.44  3.000
 7M7  C05  C02  C03  119.40  3.000
 7M7  C05  C02  O01  117.82  3.000
 7M7  C03  C02  O01  122.77  3.000
 7M7  H2   C03  C04  119.69  3.000
 7M7  H2   C03  C02  120.42  3.000
 7M7  C04  C03  C02  119.89  3.000
 7M7  H3   C04  C07  119.88  3.000
 7M7  H3   C04  C03  118.77  3.000
 7M7  C07  C04  C03  121.35  3.000
 7M7  H4   C05  C06  120.20  3.000
 7M7  H4   C05  C02  119.75  3.000
 7M7  C06  C05  C02  120.05  3.000
 7M7  H5   C06  C07  119.92  3.000
 7M7  H5   C06  C05  118.83  3.000
 7M7  C07  C06  C05  121.24  3.000
 7M7  C08  C07  C06  121.45  3.000
 7M7  C08  C07  C04  120.46  3.000
 7M7  C06  C07  C04  118.06  3.000
 7M7  C24  C08  C09  118.97  3.000
 7M7  C09  C08  C07  118.19  3.000
 7M7  C24  C08  C07  122.83  3.000
 7M7  H6   C09  C10  120.50  3.000
 7M7  H6   C09  C08  119.16  3.000
 7M7  C10  C09  C08  120.31  3.000
 7M7  C22  C10  S11  119.53  3.000
 7M7  S11  C10  C09  118.95  3.000
 7M7  C22  C10  C09  121.50  3.000
 7M7  O21  S11  O20  120.95  3.000
 7M7  O20  S11  O12  108.55  3.000
 7M7  O21  S11  O12  102.64  3.000
 7M7  O20  S11  C10  109.46  3.000
 7M7  O21  S11  C10  111.03  3.000
 7M7  O12  S11  C10  102.36  3.000
 7M7  C13  O12  S11  118.34  3.000
 7M7  C19  C13  C14  121.31  3.000
 7M7  C14  C13  O12  119.87  3.000
 7M7  C19  C13  O12  118.79  3.000
 7M7  H7   C14  C15  119.86  3.000
 7M7  H7   C14  C13  120.83  3.000
 7M7  C15  C14  C13  119.31  3.000
 7M7  H8   C15  C16  121.12  3.000
 7M7  H8   C15  C14  119.45  3.000
 7M7  C16  C15  C14  119.43  3.000
 7M7  C18  C16  BR1  119.42  3.000
 7M7  C18  C16  C15  121.21  3.000
 7M7  BR1  C16  C15  119.37  3.000
 7M7  H9   C18  C19  119.45  3.000
 7M7  H9   C18  C16  121.31  3.000
 7M7  C19  C18  C16  119.24  3.000
 7M7  H10  C19  C18  119.93  3.000
 7M7  H10  C19  C13  120.56  3.000
 7M7  C18  C19  C13  119.50  3.000
 7M7  H11  C22  C23  120.10  3.000
 7M7  H11  C22  C10  121.78  3.000
 7M7  C23  C22  C10  118.12  3.000
 7M7  H12  C23  C24  119.28  3.000
 7M7  H12  C23  C22  118.80  3.000
 7M7  C24  C23  C22  121.89  3.000
 7M7  C25  C24  C23  118.26  3.000
 7M7  C23  C24  C08  119.19  3.000
 7M7  C25  C24  C08  122.55  3.000
 7M7  C31  C25  C26  118.05  3.000
 7M7  C26  C25  C24  120.26  3.000
 7M7  C31  C25  C24  121.66  3.000
 7M7  H13  C26  C27  118.77  3.000
 7M7  H13  C26  C25  119.87  3.000
 7M7  C27  C26  C25  121.35  3.000
 7M7  H14  C27  C28  120.39  3.000
 7M7  H14  C27  C26  119.71  3.000
 7M7  C28  C27  C26  119.89  3.000
 7M7  C30  C28  O29  117.85  3.000
 7M7  C30  C28  C27  119.42  3.000
 7M7  O29  C28  C27  122.74  3.000
 7M7  H15  O29  C28  110.40  3.000
 7M7  H16  C30  C31  120.19  3.000
 7M7  H16  C30  C28  119.77  3.000
 7M7  C31  C30  C28  120.05  3.000
 7M7  H17  C31  C30  118.77  3.000
 7M7  H17  C31  C25  119.98  3.000
 7M7  C30  C31  C25  121.24  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
 7M7  CONST_01  C07  C04  C03  C02    0.00   0.0  0
 7M7  CONST_02  C07  C06  C05  C02    0.00   0.0  0
 7M7  CONST_03  C06  C05  C02  C03    0.00   0.0  0
 7M7  CONST_04  C06  C07  C04  C03    0.00   0.0  0
 7M7  CONST_05  C08  C07  C04  C03  180.00   0.0  0
 7M7  CONST_06  C05  C02  C03  C04    0.00   0.0  0
 7M7  CONST_07  C05  C06  C07  C04    0.00   0.0  0
 7M7  CONST_10  C08  C07  C06  C05  180.00   0.0  0
 7M7  CONST_13  C25  C24  C08  C07    0.00   0.0  0
 7M7  CONST_14  C23  C24  C08  C07  180.00   0.0  0
 7M7  CONST_15  C10  C09  C08  C07  180.00   0.0  0
 7M7  CONST_18  C22  C23  C24  C08    0.00   0.0  0
 7M7  CONST_19  C22  C10  C09  C08    0.00   0.0  0
 7M7  CONST_20  C25  C24  C08  C09  180.00   0.0  0
 7M7  CONST_21  C23  C24  C08  C09    0.00   0.0  0
 7M7  CONST_22  C23  C22  C10  C09    0.00   0.0  0
 7M7  CONST_23  C24  C23  C22  C10    0.00   0.0  0
 7M7  CONST_24  C24  C08  C09  C10    0.00   0.0  0
 7M7  CONST_25  C16  C18  C19  C13    0.00   0.0  0
 7M7  CONST_26  C16  C15  C14  C13    0.00   0.0  0
 7M7  CONST_27  C18  C16  C15  C14    0.00   0.0  0
 7M7  CONST_28  C18  C19  C13  C14    0.00   0.0  0
 7M7  CONST_29  C19  C18  C16  C15    0.00   0.0  0
 7M7  CONST_30  C19  C13  C14  C15    0.00   0.0  0
 7M7  CONST_31  C25  C24  C23  C22  180.00   0.0  0
 7M7  CONST_34  C30  C31  C25  C24  180.00   0.0  0
 7M7  CONST_35  C27  C26  C25  C24  180.00   0.0  0
 7M7  CONST_36  C28  C30  C31  C25    0.00   0.0  0
 7M7  CONST_37  C28  C27  C26  C25    0.00   0.0  0
 7M7  CONST_38  C30  C28  C27  C26    0.00   0.0  0
 7M7  CONST_39  C30  C31  C25  C26    0.00   0.0  0
 7M7  CONST_40  C31  C30  C28  C27    0.00   0.0  0
 7M7  CONST_41  C31  C25  C26  C27    0.00   0.0  0
 7M7  CONST_42  C04  C03  C02  O01  180.00   0.0  0
 7M7  CONST_43  C06  C05  C02  O01  180.00   0.0  0
 7M7  CONST_44  S11  C10  C09  C08  180.00   0.0  0
 7M7  CONST_45  C23  C22  C10  S11  180.00   0.0  0
 7M7  CONST_46  C18  C19  C13  O12  180.00   0.0  0
 7M7  CONST_47  C15  C14  C13  O12  180.00   0.0  0
 7M7  CONST_48  BR1  C16  C15  C14  180.00   0.0  0
 7M7  CONST_49  C19  C18  C16  BR1  180.00   0.0  0
 7M7  CONST_50  O29  C28  C27  C26  180.00   0.0  0
 7M7  CONST_51  C31  C30  C28  O29  180.00   0.0  0
 7M7  CONST_52  H3   C04  C03  C02  180.00   0.0  0
 7M7  CONST_53  H5   C06  C05  C02  180.00   0.0  0
 7M7  CONST_54  H4   C05  C02  C03  180.00   0.0  0
 7M7  CONST_55  H2   C03  C02  C05  180.00   0.0  0
 7M7  CONST_56  H6   C09  C08  C07    0.00   0.0  0
 7M7  CONST_57  H12  C23  C24  C08  180.00   0.0  0
 7M7  CONST_58  H11  C22  C10  C09  180.00   0.0  0
 7M7  CONST_59  H9   C18  C19  C13  180.00   0.0  0
 7M7  CONST_60  H8   C15  C14  C13  180.00   0.0  0
 7M7  CONST_61  H10  C19  C13  C14  180.00   0.0  0
 7M7  CONST_62  H7   C14  C15  C16  180.00   0.0  0
 7M7  CONST_63  H17  C31  C25  C24    0.00   0.0  0
 7M7  CONST_64  H13  C26  C25  C24    0.00   0.0  0
 7M7  CONST_65  H16  C30  C31  C25  180.00   0.0  0
 7M7  CONST_66  H14  C27  C26  C25  180.00   0.0  0
 7M7  Var_01    O12  S11  C10  C09   79.92  30.0  2
 7M7  Var_02    C19  C13  O12  S11  -97.83  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
 7M7  plan-1  O01  0.020
 7M7  plan-1  C02  0.020
 7M7  plan-1  C03  0.020
 7M7  plan-1  C04  0.020
 7M7  plan-1  C05  0.020
 7M7  plan-1  C06  0.020
 7M7  plan-1  C07  0.020
 7M7  plan-1  C08  0.020
 7M7  plan-1  H2   0.020
 7M7  plan-1  H3   0.020
 7M7  plan-1  H4   0.020
 7M7  plan-1  H5   0.020
 7M7  plan-2  O12  0.020
 7M7  plan-2  C13  0.020
 7M7  plan-2  C14  0.020
 7M7  plan-2  C15  0.020
 7M7  plan-2  C16  0.020
 7M7  plan-2  BR1  0.020
 7M7  plan-2  C18  0.020
 7M7  plan-2  C19  0.020
 7M7  plan-2  H7   0.020
 7M7  plan-2  H8   0.020
 7M7  plan-2  H9   0.020
 7M7  plan-2  H10  0.020
 7M7  plan-3  C07  0.020
 7M7  plan-3  C08  0.020
 7M7  plan-3  C09  0.020
 7M7  plan-3  C10  0.020
 7M7  plan-3  S11  0.020
 7M7  plan-3  C22  0.020
 7M7  plan-3  C23  0.020
 7M7  plan-3  C24  0.020
 7M7  plan-3  C25  0.020
 7M7  plan-3  H6   0.020
 7M7  plan-3  H11  0.020
 7M7  plan-3  H12  0.020
 7M7  plan-4  C24  0.020
 7M7  plan-4  C25  0.020
 7M7  plan-4  C26  0.020
 7M7  plan-4  C27  0.020
 7M7  plan-4  C28  0.020
 7M7  plan-4  O29  0.020
 7M7  plan-4  C30  0.020
 7M7  plan-4  C31  0.020
 7M7  plan-4  H13  0.020
 7M7  plan-4  H14  0.020
 7M7  plan-4  H16  0.020
 7M7  plan-4  H17  0.020

