# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 16:44:21 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: phenyl 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)Oc4ccccc4
#
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
 7M1  7M1  'phenyl 1~4~,3~4~-dihydroxy[1~1~,2~1~:2~2~,3~1~-terphenyl]-2~4~-sulfonate'  ligand  48  30  .  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_7M1
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
 7M1  O01  O  OH1   0  -0.629   5.0675   3.7088  -1.0921
 7M1  C02  C  CR6   0   0.347   3.9983   2.9675  -0.7458
 7M1  C03  C  CR16  0  -0.374   2.8001   2.9937  -1.4532
 7M1  C04  C  CR16  0  -0.278   1.7352   2.2075  -1.0391
 7M1  C05  C  CR16  0  -0.321   4.1139   2.1462   0.3755
 7M1  C06  C  CR16  0  -0.259   3.0469   1.3627   0.7714
 7M1  C07  C  CR6   0  -0.013   1.8392   1.3768   0.0725
 7M1  C08  C  CR6   0   0.087   0.6870   0.5657   0.5213
 7M1  C09  C  CR16  0  -0.270  -0.5327   1.2033   0.7209
 7M1  C10  C  CR6   0  -0.239  -1.6247   0.4919   1.1952
 7M1  S11  S  S     0   1.458  -3.1671   1.3152   1.3581
 7M1  O12  O  OC2   0  -0.596  -3.7198   1.3229  -0.1728
 7M1  C13  C  CR6   0   0.311  -4.0802   0.1154  -0.7549
 7M1  C14  C  CR16  0  -0.289  -5.3612  -0.3775  -0.5660
 7M1  C15  C  CR16  0  -0.256  -5.7222  -1.5594  -1.1975
 7M1  C16  C  CR16  0  -0.249  -4.8093  -2.2360  -1.9964
 7M1  C17  C  CR16  0  -0.254  -3.5301  -1.7257  -2.1733
 7M1  C18  C  CR16  0  -0.281  -3.1556  -0.5440  -1.5493
 7M1  O19  O  OS    0  -0.617  -4.0545   0.5171   2.1737
 7M1  O20  O  OS    0  -0.621  -2.9723   2.7189   1.6325
 7M1  C21  C  CR16  0  -0.208  -1.5345  -0.8583   1.4948
 7M1  C22  C  CR16  0  -0.288  -0.3245  -1.4938   1.2843
 7M1  C23  C  CR6   0   0.097   0.7866  -0.8139   0.7845
 7M1  C24  C  CR6   0  -0.011   2.0219  -1.5803   0.5243
 7M1  C25  C  CR16  0  -0.279   2.5469  -2.4330   1.4947
 7M1  C26  C  CR16  0  -0.327   3.6866  -3.1818   1.2559
 7M1  C27  C  CR6   0   0.349   4.3227  -3.1006   0.0198
 7M1  O28  O  OH1   0  -0.628   5.4246  -3.8485  -0.1720
 7M1  C29  C  CR16  0  -0.369   3.8026  -2.2623  -0.9649
 7M1  C30  C  CR16  0  -0.256   2.6710  -1.5095  -0.7070
 7M1  H1   H  HOH1  0   0.475   4.8816   4.2201  -1.8876
 7M1  H2   H  HCR6  0   0.273   2.6938   3.6244  -2.3283
 7M1  H3   H  HCR6  0   0.258   0.8140   2.2333  -1.6089
 7M1  H4   H  HCR6  0   0.264   5.0406   2.1274   0.9352
 7M1  H5   H  HCR6  0   0.256   3.1550   0.7346   1.6462
 7M1  H6   H  HCR6  0   0.287  -0.6104   2.2657   0.5285
 7M1  H7   H  HCR6  0   0.279  -6.0707   0.1584   0.0499
 7M1  H8   H  HCR6  0   0.268  -6.7218  -1.9505  -1.0630
 7M1  H9   H  HCR6  0   0.265  -5.0966  -3.1577  -2.4845
 7M1  H10  H  HCR6  0   0.268  -2.8180  -2.2460  -2.7997
 7M1  H11  H  HCR6  0   0.275  -2.1626  -0.1364  -1.6898
 7M1  H12  H  HCR6  0   0.290  -2.3819  -1.4142   1.8707
 7M1  H13  H  HCR6  0   0.273  -0.2491  -2.5549   1.4827
 7M1  H14  H  HCR6  0   0.259   2.0695  -2.5032   2.4646
 7M1  H15  H  HCR6  0   0.266   4.0857  -3.8290   2.0266
 7M1  H16  H  HOH1  0   0.476   5.7712  -3.7150  -1.0612
 7M1  H17  H  HCR6  0   0.273   4.2793  -2.1988  -1.9366
 7M1  H18  H  HCR6  0   0.258   2.2821  -0.8701  -1.4886

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
 7M1  O28  C27  single    1.345  0.020  1.345
 7M1  C27  C29  aromatic  1.394  0.020  1.394
 7M1  C27  C26  aromatic  1.393  0.020  1.393
 7M1  C29  C30  aromatic  1.383  0.020  1.383
 7M1  C26  C25  aromatic  1.384  0.020  1.384
 7M1  C30  C24  aromatic  1.394  0.020  1.394
 7M1  C25  C24  aromatic  1.394  0.020  1.394
 7M1  C24  C23  single    1.477  0.020  1.477
 7M1  O01  C02  single    1.346  0.020  1.346
 7M1  C02  C03  aromatic  1.392  0.020  1.392
 7M1  C02  C05  aromatic  1.395  0.020  1.395
 7M1  C03  C04  aromatic  1.387  0.020  1.387
 7M1  C05  C06  aromatic  1.382  0.020  1.382
 7M1  C23  C22  aromatic  1.395  0.020  1.395
 7M1  C23  C08  aromatic  1.408  0.020  1.408
 7M1  C04  C07  aromatic  1.392  0.020  1.392
 7M1  C06  C07  aromatic  1.395  0.020  1.395
 7M1  C07  C08  single    1.479  0.020  1.479
 7M1  C22  C21  aromatic  1.383  0.020  1.383
 7M1  C08  C09  aromatic  1.391  0.020  1.391
 7M1  C21  C10  aromatic  1.386  0.020  1.386
 7M1  C09  C10  aromatic  1.387  0.020  1.387
 7M1  C10  S11  single    1.756  0.020  1.756
 7M1  O12  S11  single    1.628  0.020  1.628
 7M1  O12  C13  single    1.388  0.020  1.388
 7M1  S11  O19  deloc     1.446  0.020  1.446
 7M1  S11  O20  deloc     1.443  0.020  1.443
 7M1  C18  C13  aromatic  1.386  0.020  1.386
 7M1  C18  C17  aromatic  1.388  0.020  1.388
 7M1  C13  C14  aromatic  1.385  0.020  1.385
 7M1  C17  C16  aromatic  1.389  0.020  1.389
 7M1  C14  C15  aromatic  1.388  0.020  1.388
 7M1  C16  C15  aromatic  1.389  0.020  1.389
 7M1  O01  H1   single    0.850  0.020  0.980
 7M1  C03  H2   single    0.930  0.020  1.080
 7M1  C04  H3   single    0.930  0.020  1.080
 7M1  C05  H4   single    0.930  0.020  1.080
 7M1  C06  H5   single    0.930  0.020  1.080
 7M1  C09  H6   single    0.930  0.020  1.080
 7M1  C14  H7   single    0.930  0.020  1.080
 7M1  C15  H8   single    0.930  0.020  1.080
 7M1  C16  H9   single    0.930  0.020  1.080
 7M1  C17  H10  single    0.930  0.020  1.080
 7M1  C18  H11  single    0.930  0.020  1.080
 7M1  C21  H12  single    0.930  0.020  1.080
 7M1  C22  H13  single    0.930  0.020  1.080
 7M1  C25  H14  single    0.930  0.020  1.080
 7M1  C26  H15  single    0.930  0.020  1.080
 7M1  O28  H16  single    0.850  0.020  0.980
 7M1  C29  H17  single    0.930  0.020  1.080
 7M1  C30  H18  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
 7M1  H1   O01  C02  110.56  3.000
 7M1  C05  C02  C03  119.41  3.000
 7M1  C05  C02  O01  117.73  3.000
 7M1  C03  C02  O01  122.86  3.000
 7M1  H2   C03  C04  119.71  3.000
 7M1  H2   C03  C02  120.38  3.000
 7M1  C04  C03  C02  119.91  3.000
 7M1  H3   C04  C07  119.86  3.000
 7M1  H3   C04  C03  118.84  3.000
 7M1  C07  C04  C03  121.30  3.000
 7M1  H4   C05  C06  120.20  3.000
 7M1  H4   C05  C02  119.78  3.000
 7M1  C06  C05  C02  120.02  3.000
 7M1  H5   C06  C07  119.81  3.000
 7M1  H5   C06  C05  118.92  3.000
 7M1  C07  C06  C05  121.27  3.000
 7M1  C08  C07  C06  121.11  3.000
 7M1  C08  C07  C04  120.77  3.000
 7M1  C06  C07  C04  118.08  3.000
 7M1  C23  C08  C09  118.97  3.000
 7M1  C09  C08  C07  118.39  3.000
 7M1  C23  C08  C07  122.62  3.000
 7M1  H6   C09  C10  120.51  3.000
 7M1  H6   C09  C08  119.17  3.000
 7M1  C10  C09  C08  120.30  3.000
 7M1  C21  C10  S11  119.59  3.000
 7M1  S11  C10  C09  118.87  3.000
 7M1  C21  C10  C09  121.49  3.000
 7M1  O20  S11  O19  120.83  3.000
 7M1  O20  S11  O12  102.71  3.000
 7M1  O19  S11  O12  108.95  3.000
 7M1  O20  S11  C10  110.80  3.000
 7M1  O19  S11  C10  109.44  3.000
 7M1  O12  S11  C10  102.31  3.000
 7M1  C13  O12  S11  118.58  3.000
 7M1  C18  C13  C14  121.72  3.000
 7M1  C14  C13  O12  119.50  3.000
 7M1  C18  C13  O12  118.75  3.000
 7M1  H7   C14  C15  120.69  3.000
 7M1  H7   C14  C13  120.52  3.000
 7M1  C15  C14  C13  118.78  3.000
 7M1  H8   C15  C16  120.18  3.000
 7M1  H8   C15  C14  119.46  3.000
 7M1  C16  C15  C14  120.37  3.000
 7M1  H9   C16  C17  120.02  3.000
 7M1  H9   C16  C15  120.00  3.000
 7M1  C17  C16  C15  119.98  3.000
 7M1  H10  C17  C18  119.49  3.000
 7M1  H10  C17  C16  120.23  3.000
 7M1  C18  C17  C16  120.28  3.000
 7M1  H11  C18  C17  120.64  3.000
 7M1  H11  C18  C13  120.48  3.000
 7M1  C17  C18  C13  118.87  3.000
 7M1  H12  C21  C22  120.17  3.000
 7M1  H12  C21  C10  121.68  3.000
 7M1  C22  C21  C10  118.15  3.000
 7M1  H13  C22  C23  119.21  3.000
 7M1  H13  C22  C21  118.93  3.000
 7M1  C23  C22  C21  121.83  3.000
 7M1  C24  C23  C22  118.45  3.000
 7M1  C22  C23  C08  119.21  3.000
 7M1  C24  C23  C08  122.33  3.000
 7M1  C30  C24  C25  118.07  3.000
 7M1  C25  C24  C23  120.64  3.000
 7M1  C30  C24  C23  121.25  3.000
 7M1  H14  C25  C26  118.83  3.000
 7M1  H14  C25  C24  119.79  3.000
 7M1  C26  C25  C24  121.38  3.000
 7M1  H15  C26  C27  119.89  3.000
 7M1  H15  C26  C25  120.27  3.000
 7M1  C27  C26  C25  119.84  3.000
 7M1  C29  C27  O28  122.63  3.000
 7M1  C29  C27  C26  119.45  3.000
 7M1  O28  C27  C26  117.92  3.000
 7M1  H16  O28  C27  110.43  3.000
 7M1  H17  C29  C30  119.66  3.000
 7M1  H17  C29  C27  120.29  3.000
 7M1  C30  C29  C27  120.05  3.000
 7M1  H18  C30  C29  118.74  3.000
 7M1  H18  C30  C24  120.05  3.000
 7M1  C29  C30  C24  121.20  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
 7M1  CONST_01  C07  C04  C03  C02    0.00   0.0  0
 7M1  CONST_02  C07  C06  C05  C02    0.00   0.0  0
 7M1  CONST_03  C06  C05  C02  C03    0.00   0.0  0
 7M1  CONST_04  C06  C07  C04  C03    0.00   0.0  0
 7M1  CONST_05  C08  C07  C04  C03  180.00   0.0  0
 7M1  CONST_06  C05  C02  C03  C04    0.00   0.0  0
 7M1  CONST_07  C05  C06  C07  C04    0.00   0.0  0
 7M1  CONST_10  C08  C07  C06  C05  180.00   0.0  0
 7M1  CONST_13  C24  C23  C08  C07    0.00   0.0  0
 7M1  CONST_14  C22  C23  C08  C07  180.00   0.0  0
 7M1  CONST_15  C10  C09  C08  C07  180.00   0.0  0
 7M1  CONST_18  C21  C22  C23  C08    0.00   0.0  0
 7M1  CONST_19  C21  C10  C09  C08    0.00   0.0  0
 7M1  CONST_20  C24  C23  C08  C09  180.00   0.0  0
 7M1  CONST_21  C22  C23  C08  C09    0.00   0.0  0
 7M1  CONST_22  C22  C21  C10  C09    0.00   0.0  0
 7M1  CONST_23  C23  C22  C21  C10    0.00   0.0  0
 7M1  CONST_24  C23  C08  C09  C10    0.00   0.0  0
 7M1  CONST_25  C16  C17  C18  C13    0.00   0.0  0
 7M1  CONST_26  C16  C15  C14  C13    0.00   0.0  0
 7M1  CONST_27  C17  C18  C13  C14    0.00   0.0  0
 7M1  CONST_28  C17  C16  C15  C14    0.00   0.0  0
 7M1  CONST_29  C18  C13  C14  C15    0.00   0.0  0
 7M1  CONST_30  C18  C17  C16  C15    0.00   0.0  0
 7M1  CONST_31  C24  C23  C22  C21  180.00   0.0  0
 7M1  CONST_34  C29  C30  C24  C23  180.00   0.0  0
 7M1  CONST_35  C26  C25  C24  C23  180.00   0.0  0
 7M1  CONST_36  C27  C29  C30  C24    0.00   0.0  0
 7M1  CONST_37  C27  C26  C25  C24    0.00   0.0  0
 7M1  CONST_38  C29  C27  C26  C25    0.00   0.0  0
 7M1  CONST_39  C29  C30  C24  C25    0.00   0.0  0
 7M1  CONST_40  C30  C29  C27  C26    0.00   0.0  0
 7M1  CONST_41  C30  C24  C25  C26    0.00   0.0  0
 7M1  CONST_42  C04  C03  C02  O01  180.00   0.0  0
 7M1  CONST_43  C06  C05  C02  O01  180.00   0.0  0
 7M1  CONST_44  S11  C10  C09  C08  180.00   0.0  0
 7M1  CONST_45  C22  C21  C10  S11  180.00   0.0  0
 7M1  CONST_46  C17  C18  C13  O12  180.00   0.0  0
 7M1  CONST_47  C15  C14  C13  O12  180.00   0.0  0
 7M1  CONST_48  O28  C27  C26  C25  180.00   0.0  0
 7M1  CONST_49  C30  C29  C27  O28  180.00   0.0  0
 7M1  CONST_50  H3   C04  C03  C02  180.00   0.0  0
 7M1  CONST_51  H5   C06  C05  C02  180.00   0.0  0
 7M1  CONST_52  H4   C05  C02  C03  180.00   0.0  0
 7M1  CONST_53  H2   C03  C02  C05  180.00   0.0  0
 7M1  CONST_54  H6   C09  C08  C07    0.00   0.0  0
 7M1  CONST_55  H13  C22  C23  C08  180.00   0.0  0
 7M1  CONST_56  H12  C21  C10  C09  180.00   0.0  0
 7M1  CONST_57  H10  C17  C18  C13  180.00   0.0  0
 7M1  CONST_58  H8   C15  C14  C13  180.00   0.0  0
 7M1  CONST_59  H11  C18  C13  C14  180.00   0.0  0
 7M1  CONST_60  H9   C16  C15  C14  180.00   0.0  0
 7M1  CONST_61  H7   C14  C15  C16  180.00   0.0  0
 7M1  CONST_62  H18  C30  C24  C23    0.00   0.0  0
 7M1  CONST_63  H14  C25  C24  C23    0.00   0.0  0
 7M1  CONST_64  H17  C29  C30  C24  180.00   0.0  0
 7M1  CONST_65  H15  C26  C25  C24  180.00   0.0  0
 7M1  Var_01    O12  S11  C10  C09   79.24  30.0  2
 7M1  Var_02    C18  C13  O12  S11  -95.98  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
 7M1  plan-1  O01  0.020
 7M1  plan-1  C02  0.020
 7M1  plan-1  C03  0.020
 7M1  plan-1  C04  0.020
 7M1  plan-1  C05  0.020
 7M1  plan-1  C06  0.020
 7M1  plan-1  C07  0.020
 7M1  plan-1  C08  0.020
 7M1  plan-1  H2   0.020
 7M1  plan-1  H3   0.020
 7M1  plan-1  H4   0.020
 7M1  plan-1  H5   0.020
 7M1  plan-2  O12  0.020
 7M1  plan-2  C13  0.020
 7M1  plan-2  C14  0.020
 7M1  plan-2  C15  0.020
 7M1  plan-2  C16  0.020
 7M1  plan-2  C17  0.020
 7M1  plan-2  C18  0.020
 7M1  plan-2  H7   0.020
 7M1  plan-2  H8   0.020
 7M1  plan-2  H9   0.020
 7M1  plan-2  H10  0.020
 7M1  plan-2  H11  0.020
 7M1  plan-3  C07  0.020
 7M1  plan-3  C08  0.020
 7M1  plan-3  C09  0.020
 7M1  plan-3  C10  0.020
 7M1  plan-3  S11  0.020
 7M1  plan-3  C21  0.020
 7M1  plan-3  C22  0.020
 7M1  plan-3  C23  0.020
 7M1  plan-3  C24  0.020
 7M1  plan-3  H6   0.020
 7M1  plan-3  H12  0.020
 7M1  plan-3  H13  0.020
 7M1  plan-4  C23  0.020
 7M1  plan-4  C24  0.020
 7M1  plan-4  C25  0.020
 7M1  plan-4  C26  0.020
 7M1  plan-4  C27  0.020
 7M1  plan-4  O28  0.020
 7M1  plan-4  C29  0.020
 7M1  plan-4  C30  0.020
 7M1  plan-4  H14  0.020
 7M1  plan-4  H15  0.020
 7M1  plan-4  H17  0.020
 7M1  plan-4  H18  0.020

