# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 14:11:37 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S](F)(=O)=O
#
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
 0UA  0UA  '3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride'  ligand  31  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0UA
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
 0UA  O1   O   OH1   0  -0.575   6.5946  -0.3463   0.0694
 0UA  C2   C   CR6   0   0.499   5.2821  -0.1583   0.0574
 0UA  C3   C   CR6   0  -0.131   4.7969   1.1511  -0.0261
 0UA  C4   C   CR16  0  -0.220   3.4466   1.4216  -0.0424
 0UA  C5   C   CR6   0  -0.078   2.5284   0.3746   0.0254
 0UA  C6   C   CR16  0  -0.244   2.9820  -0.9376   0.1096
 0UA  C7   C   CR6   0  -0.153   4.3396  -1.1870   0.1245
 0UA  CL9  CL  CL    0  -0.077   5.9369   2.4392  -0.1072
 0UA  C10  C   CR5   0   0.524   1.1127   0.6791   0.0060
 0UA  O11  O   O     0  -0.426   0.2115  -0.3120   0.0706
 0UA  N14  N   N     0  -0.307   0.5383   1.8319  -0.0690
 0UA  N13  N   N     0  -0.300  -0.8039   1.6042  -0.0536
 0UA  C12  C   CR5   0   0.522  -0.9652   0.3293   0.0294
 0UA  C15  C   CR6   0  -0.020  -2.2064  -0.4219   0.0815
 0UA  C16  C   CR16  0  -0.256  -2.2141  -1.8104   0.2014
 0UA  C17  C   CR16  0  -0.228  -3.4147  -2.5014   0.2584
 0UA  C18  C   CR16  0  -0.211  -4.6198  -1.8234   0.1991
 0UA  C20  C   CR16  0  -0.244  -3.4096   0.2755   0.0156
 0UA  C19  C   CR6   0  -0.232  -4.5921  -0.4391   0.0746
 0UA  S21  S   S     0   1.583  -6.1102   0.4362  -0.0158
 0UA  O23  O   OS    0  -0.597  -7.1642  -0.2928   0.6340
 0UA  O22  O   OS    0  -0.596  -5.9113   1.8410   0.2123
 0UA  H1   H   HOH1  0   0.482   6.8184  -1.2852   0.1325
 0UA  H2   H   HCR6  0   0.295   3.1061   2.4459  -0.1079
 0UA  H3   H   HCR6  0   0.296   2.2941  -1.7698   0.1629
 0UA  H4   H   HCR6  0   0.286  -1.2874  -2.3654   0.2557
 0UA  H5   H   HCR6  0   0.294  -3.4103  -3.5777   0.3536
 0UA  H6   H   HCR6  0   0.306  -5.5520  -2.3686   0.2531
 0UA  H7   H   HCR6  0   0.303  -3.4065   1.3534  -0.0746
 0UA  F1   F   F     0  -0.413  -6.3937   0.2890  -1.5827
 0UA  CL8  CL  CL    0  -0.085   4.9145  -2.8141   0.2276

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
 0UA  O1   C2   single    1.326  0.020  1.326
 0UA  CL9  C3   single    1.722  0.020  1.722
 0UA  CL8  C7   single    1.729  0.020  1.729
 0UA  C2   C3   aromatic  1.399  0.020  1.399
 0UA  C2   C7   aromatic  1.397  0.020  1.397
 0UA  C3   C4   aromatic  1.377  0.020  1.377
 0UA  C7   C6   aromatic  1.380  0.020  1.380
 0UA  C4   C5   aromatic  1.394  0.020  1.394
 0UA  C6   C5   aromatic  1.391  0.020  1.391
 0UA  C5   C10  single    1.448  0.020  1.448
 0UA  C10  N14  aromatic  1.290  0.020  1.290
 0UA  C10  O11  aromatic  1.341  0.020  1.341
 0UA  N14  N13  aromatic  1.361  0.020  1.361
 0UA  O11  C12  aromatic  1.341  0.020  1.341
 0UA  C12  N13  aromatic  1.288  0.020  1.288
 0UA  C12  C15  single    1.452  0.020  1.452
 0UA  C16  C15  aromatic  1.394  0.020  1.394
 0UA  C16  C17  aromatic  1.386  0.020  1.386
 0UA  C15  C20  aromatic  1.392  0.020  1.392
 0UA  C17  C18  aromatic  1.384  0.020  1.384
 0UA  C20  C19  aromatic  1.383  0.020  1.383
 0UA  C18  C19  aromatic  1.390  0.020  1.390
 0UA  C19  S21  single    1.755  0.020  1.755
 0UA  S21  O23  double    1.437  0.020  1.437
 0UA  S21  O22  double    1.437  0.020  1.437
 0UA  O1   H1   single    0.850  0.020  0.980
 0UA  C4   H2   single    0.930  0.020  1.080
 0UA  C6   H3   single    0.930  0.020  1.080
 0UA  C16  H4   single    0.930  0.020  1.080
 0UA  C17  H5   single    0.930  0.020  1.080
 0UA  C18  H6   single    0.930  0.020  1.080
 0UA  C20  H7   single    0.930  0.020  1.080
 0UA  S21  F1   single    1.599  0.020  1.599

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
 0UA  H1   O1   C2   111.55  3.000
 0UA  C7   C2   C3   117.27  3.000
 0UA  C7   C2   O1   124.27  3.000
 0UA  C3   C2   O1   118.46  3.000
 0UA  CL9  C3   C4   120.10  3.000
 0UA  C4   C3   C2   121.65  3.000
 0UA  CL9  C3   C2   118.25  3.000
 0UA  H2   C4   C5   120.45  3.000
 0UA  H2   C4   C3   119.71  3.000
 0UA  C5   C4   C3   119.84  3.000
 0UA  C10  C5   C6   121.20  3.000
 0UA  C10  C5   C4   119.02  3.000
 0UA  C6   C5   C4   119.78  3.000
 0UA  H3   C6   C7   119.09  3.000
 0UA  H3   C6   C5   121.45  3.000
 0UA  C7   C6   C5   119.46  3.000
 0UA  CL8  C7   C6   119.85  3.000
 0UA  C6   C7   C2   122.01  3.000
 0UA  CL8  C7   C2   118.14  3.000
 0UA  N14  C10  O11  111.34  3.000
 0UA  O11  C10  C5   120.05  3.000
 0UA  N14  C10  C5   128.61  3.000
 0UA  C12  O11  C10  103.58  3.000
 0UA  N13  N14  C10  106.79  3.000
 0UA  C12  N13  N14  106.85  3.000
 0UA  C15  C12  N13  128.44  3.000
 0UA  C15  C12  O11  120.12  3.000
 0UA  N13  C12  O11  111.44  3.000
 0UA  C20  C15  C16  119.89  3.000
 0UA  C20  C15  C12  118.55  3.000
 0UA  C16  C15  C12  121.56  3.000
 0UA  H4   C16  C17  118.95  3.000
 0UA  H4   C16  C15  120.72  3.000
 0UA  C17  C16  C15  120.32  3.000
 0UA  H5   C17  C18  119.69  3.000
 0UA  H5   C17  C16  119.77  3.000
 0UA  C18  C17  C16  120.54  3.000
 0UA  H6   C18  C19  121.58  3.000
 0UA  H6   C18  C17  120.10  3.000
 0UA  C19  C18  C17  118.32  3.000
 0UA  H7   C20  C19  121.39  3.000
 0UA  H7   C20  C15  120.04  3.000
 0UA  C19  C20  C15  118.56  3.000
 0UA  S21  C19  C20  118.68  3.000
 0UA  S21  C19  C18  118.95  3.000
 0UA  C20  C19  C18  122.37  3.000
 0UA  F1   S21  O22  105.67  3.000
 0UA  F1   S21  O23  105.45  3.000
 0UA  O22  S21  O23  121.72  3.000
 0UA  F1   S21  C19   99.09  3.000
 0UA  O22  S21  C19  111.08  3.000
 0UA  O23  S21  C19  110.99  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
 0UA  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 0UA  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 0UA  CONST_03  C6   C7   C2   C3     0.00   0.0  0
 0UA  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 0UA  CONST_05  C10  C5   C4   C3   180.00   0.0  0
 0UA  CONST_06  C7   C2   C3   C4     0.00   0.0  0
 0UA  CONST_07  C7   C6   C5   C4     0.00   0.0  0
 0UA  CONST_08  N14  C10  C5   C4     0.00   0.0  0
 0UA  CONST_09  O11  C10  C5   C4   180.00   0.0  0
 0UA  CONST_10  N13  N14  C10  C5   180.00   0.0  0
 0UA  CONST_11  C12  O11  C10  C5   180.00   0.0  0
 0UA  CONST_12  N14  C10  C5   C6   180.00   0.0  0
 0UA  CONST_13  O11  C10  C5   C6     0.00   0.0  0
 0UA  CONST_14  C10  C5   C6   C7   180.00   0.0  0
 0UA  CONST_15  C12  N13  N14  C10    0.00   0.0  0
 0UA  CONST_16  N13  C12  O11  C10    0.00   0.0  0
 0UA  CONST_17  C15  C12  O11  C10  180.00   0.0  0
 0UA  CONST_18  N13  N14  C10  O11    0.00   0.0  0
 0UA  CONST_19  N14  N13  C12  O11    0.00   0.0  0
 0UA  CONST_20  C16  C15  C12  O11    0.00   0.0  0
 0UA  CONST_21  C20  C15  C12  O11  180.00   0.0  0
 0UA  CONST_22  C12  O11  C10  N14    0.00   0.0  0
 0UA  CONST_23  C15  C12  N13  N14  180.00   0.0  0
 0UA  CONST_24  C16  C15  C12  N13  180.00   0.0  0
 0UA  CONST_25  C20  C15  C12  N13    0.00   0.0  0
 0UA  CONST_26  C17  C16  C15  C12  180.00   0.0  0
 0UA  CONST_27  C19  C20  C15  C12  180.00   0.0  0
 0UA  CONST_28  C18  C17  C16  C15    0.00   0.0  0
 0UA  CONST_29  C18  C19  C20  C15    0.00   0.0  0
 0UA  CONST_30  C19  C20  C15  C16    0.00   0.0  0
 0UA  CONST_31  C19  C18  C17  C16    0.00   0.0  0
 0UA  CONST_32  C20  C15  C16  C17    0.00   0.0  0
 0UA  CONST_33  C20  C19  C18  C17    0.00   0.0  0
 0UA  CONST_34  C4   C3   C2   O1   180.00   0.0  0
 0UA  CONST_35  C6   C7   C2   O1   180.00   0.0  0
 0UA  CONST_36  CL8  C7   C2   C3   180.00   0.0  0
 0UA  CONST_37  CL9  C3   C4   C5   180.00   0.0  0
 0UA  CONST_38  CL8  C7   C6   C5   180.00   0.0  0
 0UA  CONST_39  CL9  C3   C2   C7   180.00   0.0  0
 0UA  CONST_40  S21  C19  C20  C15  180.00   0.0  0
 0UA  CONST_41  S21  C19  C18  C17  180.00   0.0  0
 0UA  CONST_42  H2   C4   C3   C2   180.00   0.0  0
 0UA  CONST_43  H3   C6   C7   C2   180.00   0.0  0
 0UA  CONST_44  H4   C16  C15  C12    0.00   0.0  0
 0UA  CONST_45  H7   C20  C15  C12    0.00   0.0  0
 0UA  CONST_46  H5   C17  C16  C15  180.00   0.0  0
 0UA  CONST_47  H6   C18  C17  C16  180.00   0.0  0
 0UA  Var_01    O23  S21  C19  C18   26.08  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
 0UA  plan-1  C5   0.020
 0UA  plan-1  C10  0.020
 0UA  plan-1  O11  0.020
 0UA  plan-1  N14  0.020
 0UA  plan-1  N13  0.020
 0UA  plan-1  C12  0.020
 0UA  plan-1  C15  0.020
 0UA  plan-2  O1   0.020
 0UA  plan-2  C2   0.020
 0UA  plan-2  C3   0.020
 0UA  plan-2  C4   0.020
 0UA  plan-2  C5   0.020
 0UA  plan-2  C6   0.020
 0UA  plan-2  C7   0.020
 0UA  plan-2  CL9  0.020
 0UA  plan-2  C10  0.020
 0UA  plan-2  H2   0.020
 0UA  plan-2  H3   0.020
 0UA  plan-2  CL8  0.020
 0UA  plan-3  C12  0.020
 0UA  plan-3  C15  0.020
 0UA  plan-3  C16  0.020
 0UA  plan-3  C17  0.020
 0UA  plan-3  C18  0.020
 0UA  plan-3  C20  0.020
 0UA  plan-3  C19  0.020
 0UA  plan-3  S21  0.020
 0UA  plan-3  H4   0.020
 0UA  plan-3  H5   0.020
 0UA  plan-3  H6   0.020
 0UA  plan-3  H7   0.020

