# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 19:25:54 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 3,4-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(F)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3F
#
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
 7ER  7ER  3,4-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione  ligand  33  23  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7ER
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
 7ER  F01  F  F     0  -0.297  -0.4390  -2.9987   1.5013
 7ER  C01  C  CR6   0   0.552   0.4564  -2.6043   0.5888
 7ER  C02  C  CR16  0  -0.532   1.6244  -3.3296   0.4811
 7ER  C03  C  CR6   0   0.385   2.5743  -2.9352  -0.4570
 7ER  O01  O  OH1   0  -0.617   3.7291  -3.5895  -0.6266
 7ER  C04  C  CR16  0  -0.337   2.3319  -1.8196  -1.2614
 7ER  C05  C  CR16  0  -0.235   1.1591  -1.1107  -1.1120
 7ER  C06  C  CR6   0  -0.233   0.1819  -1.4830  -0.1832
 7ER  C07  C  CR5   0   0.224  -1.0674  -0.7326  -0.0464
 7ER  C08  C  CR15  0  -0.527  -2.2846  -1.2769  -0.0365
 7ER  S01  S  S     0   1.222  -3.5177  -0.0205   0.0468
 7ER  O02  O  OS    0  -0.655  -4.2985  -0.0028  -1.1852
 7ER  O03  O  OS    0  -0.656  -4.2480  -0.0637   1.3088
 7ER  C09  C  CR15  0  -0.526  -2.3237   1.2752   0.0852
 7ER  C10  C  CR5   0   0.224  -1.0900   0.7704   0.0550
 7ER  C11  C  CR6   0  -0.229   0.1387   1.5597   0.1523
 7ER  C12  C  CR6   0   0.551   0.3541   2.6899  -0.6294
 7ER  F02  F  F     0  -0.298  -0.5845   3.0543  -1.5108
 7ER  C13  C  CR16  0  -0.489   1.5018   3.4478  -0.5637
 7ER  C14  C  CR6   0   0.380   2.4964   3.0804   0.3397
 7ER  O04  O  OH1   0  -0.617   3.5997   3.8370   0.3840
 7ER  C15  C  CR16  0  -0.382   2.3134   1.9611   1.1529
 7ER  C16  C  CR16  0  -0.234   1.1560   1.2168   1.0453
 7ER  H1   H  HCR6  0   0.300   1.7830  -4.1893   1.1218
 7ER  H2   H  HOH1  0   0.483   3.7927  -4.3408  -0.0255
 7ER  H3   H  HCR6  0   0.277   3.0646  -1.5137  -1.9960
 7ER  H4   H  HCR6  0   0.278   0.9891  -0.2527  -1.7485
 7ER  H5   H  HCR5  0   0.322  -2.5701  -2.3119  -0.1502
 7ER  H9   H  HCR5  0   0.322  -2.6388   2.3005   0.2094
 7ER  H11  H  HCR6  0   0.294   1.6242   4.3095  -1.2075
 7ER  H12  H  HOH1  0   0.482   4.2325   3.4804   1.0182
 7ER  H13  H  HCR6  0   0.284   3.0743   1.6708   1.8666
 7ER  H14  H  HCR6  0   0.281   1.0328   0.3559   1.6886

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
 7ER  F01  C01  single    1.338  0.020  1.338
 7ER  C01  C02  aromatic  1.379  0.020  1.379
 7ER  C01  C06  aromatic  1.389  0.020  1.389
 7ER  C02  C03  aromatic  1.392  0.020  1.392
 7ER  C03  O01  single    1.338  0.020  1.338
 7ER  C03  C04  aromatic  1.396  0.020  1.396
 7ER  C04  C05  aromatic  1.378  0.020  1.378
 7ER  C05  C06  aromatic  1.399  0.020  1.399
 7ER  C06  C07  single    1.464  0.020  1.464
 7ER  C07  C08  double    1.333  0.020  1.333
 7ER  C07  C10  single    1.507  0.020  1.507
 7ER  C08  S01  single    1.762  0.020  1.762
 7ER  S01  O02  double    1.459  0.020  1.459
 7ER  S01  O03  double    1.459  0.020  1.459
 7ER  S01  C09  single    1.762  0.020  1.762
 7ER  C09  C10  double    1.333  0.020  1.333
 7ER  C10  C11  single    1.464  0.020  1.464
 7ER  C11  C12  aromatic  1.391  0.020  1.391
 7ER  C11  C16  aromatic  1.396  0.020  1.396
 7ER  C12  C13  aromatic  1.377  0.020  1.377
 7ER  C13  C14  aromatic  1.393  0.020  1.393
 7ER  C14  O04  single    1.339  0.020  1.339
 7ER  C14  C15  aromatic  1.396  0.020  1.396
 7ER  C15  C16  aromatic  1.380  0.020  1.380
 7ER  C12  F02  single    1.338  0.020  1.338
 7ER  C02  H1   single    0.930  0.020  1.080
 7ER  O01  H2   single    0.850  0.020  0.980
 7ER  C04  H3   single    0.930  0.020  1.080
 7ER  C05  H4   single    0.930  0.020  1.080
 7ER  C08  H5   single    0.930  0.020  1.080
 7ER  C09  H9   single    0.930  0.020  1.080
 7ER  C13  H11  single    0.930  0.020  1.080
 7ER  O04  H12  single    0.850  0.020  0.980
 7ER  C15  H13  single    0.930  0.020  1.080
 7ER  C16  H14  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
 7ER  C06  C01  C02  123.27  3.000
 7ER  C06  C01  F01  119.01  3.000
 7ER  C02  C01  F01  117.71  3.000
 7ER  H1   C02  C03  121.55  3.000
 7ER  H1   C02  C01  119.66  3.000
 7ER  C03  C02  C01  118.78  3.000
 7ER  C04  C03  O01  117.87  3.000
 7ER  C04  C03  C02  119.74  3.000
 7ER  O01  C03  C02  122.39  3.000
 7ER  H2   O01  C03  111.03  3.000
 7ER  H3   C04  C05  120.29  3.000
 7ER  H3   C04  C03  119.97  3.000
 7ER  C05  C04  C03  119.74  3.000
 7ER  H4   C05  C06  119.47  3.000
 7ER  H4   C05  C04  118.54  3.000
 7ER  C06  C05  C04  121.97  3.000
 7ER  C07  C06  C05  121.46  3.000
 7ER  C07  C06  C01  122.05  3.000
 7ER  C05  C06  C01  116.48  3.000
 7ER  C10  C07  C08  113.14  3.000
 7ER  C10  C07  C06  122.04  3.000
 7ER  C08  C07  C06  124.79  3.000
 7ER  H5   C08  S01  120.22  3.000
 7ER  H5   C08  C07  129.19  3.000
 7ER  S01  C08  C07  110.37  3.000
 7ER  C09  S01  O03  110.01  3.000
 7ER  C09  S01  O02  111.85  3.000
 7ER  O03  S01  O02  117.59  3.000
 7ER  C09  S01  C08   92.93  3.000
 7ER  O03  S01  C08  111.72  3.000
 7ER  O02  S01  C08  110.08  3.000
 7ER  H9   C09  C10  129.21  3.000
 7ER  H9   C09  S01  120.19  3.000
 7ER  C10  C09  S01  110.37  3.000
 7ER  C11  C10  C09  124.83  3.000
 7ER  C11  C10  C07  122.00  3.000
 7ER  C09  C10  C07  113.15  3.000
 7ER  C16  C11  C12  116.50  3.000
 7ER  C16  C11  C10  121.44  3.000
 7ER  C12  C11  C10  122.06  3.000
 7ER  C13  C12  F02  117.79  3.000
 7ER  F02  C12  C11  118.87  3.000
 7ER  C13  C12  C11  123.33  3.000
 7ER  H11  C13  C14  120.99  3.000
 7ER  H11  C13  C12  120.27  3.000
 7ER  C14  C13  C12  118.75  3.000
 7ER  C15  C14  O04  122.83  3.000
 7ER  C15  C14  C13  119.72  3.000
 7ER  O04  C14  C13  117.45  3.000
 7ER  H12  O04  C14  110.71  3.000
 7ER  H13  C15  C16  119.73  3.000
 7ER  H13  C15  C14  120.46  3.000
 7ER  C16  C15  C14  119.81  3.000
 7ER  H14  C16  C15  118.58  3.000
 7ER  H14  C16  C11  119.52  3.000
 7ER  C15  C16  C11  121.89  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
 7ER  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 7ER  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 7ER  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 7ER  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 7ER  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 7ER  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 7ER  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 7ER  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 7ER  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 7ER  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 7ER  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 7ER  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 7ER  CONST_13  C07  C06  C01  C02   180.00   0.0  0
 7ER  CONST_14  C07  C06  C05  C04   180.00   0.0  0
 7ER  CONST_15  C13  C12  C11  C10   180.00   0.0  0
 7ER  CONST_16  C15  C16  C11  C10   180.00   0.0  0
 7ER  CONST_17  C03  C02  C01  F01   180.00   0.0  0
 7ER  CONST_18  C05  C06  C01  F01   180.00   0.0  0
 7ER  CONST_19  C07  C06  C01  F01     0.00   0.0  0
 7ER  CONST_20  O01  C03  C02  C01   180.00   0.0  0
 7ER  CONST_21  C05  C04  C03  O01   180.00   0.0  0
 7ER  CONST_22  F02  C12  C11  C10     0.00   0.0  0
 7ER  CONST_23  O04  C14  C13  C12   180.00   0.0  0
 7ER  CONST_24  C16  C11  C12  F02   180.00   0.0  0
 7ER  CONST_25  C14  C13  C12  F02   180.00   0.0  0
 7ER  CONST_26  C16  C15  C14  O04   180.00   0.0  0
 7ER  CONST_27  H4   C05  C06  C01   180.00   0.0  0
 7ER  CONST_28  H3   C04  C03  C02   180.00   0.0  0
 7ER  CONST_29  H1   C02  C03  C04   180.00   0.0  0
 7ER  CONST_30  H14  C16  C11  C10     0.00   0.0  0
 7ER  CONST_31  H11  C13  C12  C11   180.00   0.0  0
 7ER  CONST_32  H13  C15  C16  C11   180.00   0.0  0
 7ER  Var_01    C08  C07  C06  C01   -49.06  30.0  2
 7ER  Var_02    S01  C08  C07  C06  -176.49  30.0  1
 7ER  Var_03    C09  C10  C07  C06   175.85  30.0  1
 7ER  Var_04    C09  S01  C08  C07    -0.56  30.0  1
 7ER  Var_05    S01  C09  C10  C07     1.82  30.0  1
 7ER  Var_06    C12  C11  C10  C07   132.89  30.0  2
 7ER  Var_07    C10  C09  S01  C08    -0.80  30.0  1

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
 7ER  plan-1  F01  0.020
 7ER  plan-1  C01  0.020
 7ER  plan-1  C02  0.020
 7ER  plan-1  C03  0.020
 7ER  plan-1  O01  0.020
 7ER  plan-1  C04  0.020
 7ER  plan-1  C05  0.020
 7ER  plan-1  C06  0.020
 7ER  plan-1  C07  0.020
 7ER  plan-1  H1   0.020
 7ER  plan-1  H3   0.020
 7ER  plan-1  H4   0.020
 7ER  plan-2  C10  0.020
 7ER  plan-2  C11  0.020
 7ER  plan-2  C12  0.020
 7ER  plan-2  F02  0.020
 7ER  plan-2  C13  0.020
 7ER  plan-2  C14  0.020
 7ER  plan-2  O04  0.020
 7ER  plan-2  C15  0.020
 7ER  plan-2  C16  0.020
 7ER  plan-2  H11  0.020
 7ER  plan-2  H13  0.020
 7ER  plan-2  H14  0.020

