# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 10:29:53 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[S](=O)(=O)c1cccc(c1)c2oc(nn2)c3cc(Cl)cc(Cl)c3
#
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
 0U7  0U7  '3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride'  ligand  30  23  .  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_0U7
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
 0U7  C7   C   CR6   0  -0.233  -4.3334   0.4959  -0.0514
 0U7  C8   C   CR16  0  -0.211  -4.3684   1.8796   0.0687
 0U7  O4   O   OS    0  -0.596  -6.9357   0.4803  -0.4719
 0U7  O5   O   OS    0  -0.596  -5.6592  -1.6564  -0.7985
 0U7  S3   S   S     0   1.584  -5.8445  -0.3929  -0.1396
 0U7  C9   C   CR16  0  -0.227  -3.1668   2.5645   0.1366
 0U7  C10  C   CR16  0  -0.254  -1.9628   1.8802   0.0890
 0U7  C11  C   CR6   0  -0.023  -1.9478   0.4913  -0.0318
 0U7  C12  C   CR16  0  -0.240  -3.1459  -0.2124  -0.1054
 0U7  C13  C   CR5   0   0.526  -0.7017  -0.2517  -0.0845
 0U7  O14  O   O     0  -0.423   0.4697   0.3946  -0.0208
 0U7  C15  C   CR5   0   0.526   1.3764  -0.5899  -0.0927
 0U7  N16  N   N     0  -0.299   0.8103  -1.7437  -0.1927
 0U7  N17  N   N     0  -0.299  -0.5322  -1.5252  -0.1873
 0U7  C19  C   CR6   0  -0.050   2.7945  -0.2797  -0.0544
 0U7  C20  C   CR16  0  -0.218   3.7073  -1.3306  -0.1168
 0U7  C21  C   CR6   0  -0.028   5.0580  -1.0417  -0.0825
 0U7  C22  C   CR16  0  -0.161   5.5239   0.2616   0.0116
 0U7  C23  C   CR6   0  -0.029   4.5933   1.2860   0.0721
 0U7  C24  C   CR16  0  -0.239   3.2315   1.0382   0.0413
 0U7  CL1  CL  CL    0  -0.097   6.1999  -2.3336  -0.1582
 0U7  CL2  CL  CL    0  -0.096   5.1491   2.9158   0.1874
 0U7  H1   H   HCR6  0   0.306  -5.3034   2.4211   0.1045
 0U7  H4   H   HCR6  0   0.295  -3.1692   3.6412   0.2253
 0U7  H5   H   HCR6  0   0.287  -1.0393   2.4402   0.1450
 0U7  H6   H   HCR6  0   0.304  -3.1359  -1.2896  -0.2046
 0U7  H7   H   HCR6  0   0.295   3.3641  -2.3531  -0.1910
 0U7  H8   H   HCR6  0   0.312   6.5841   0.4712   0.0370
 0U7  H9   H   HCR6  0   0.295   2.5335   1.8619   0.0894
 0U7  F1   F   F     0  -0.413  -6.0253  -0.7395   1.4106

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
 0U7  CL1  C21  single    1.726  0.020  1.726
 0U7  CL2  C23  single    1.726  0.020  1.726
 0U7  C22  C21  aromatic  1.387  0.020  1.387
 0U7  C22  C23  aromatic  1.385  0.020  1.385
 0U7  C21  C20  aromatic  1.382  0.020  1.382
 0U7  C23  C24  aromatic  1.384  0.020  1.384
 0U7  C20  C19  aromatic  1.393  0.020  1.393
 0U7  C24  C19  aromatic  1.392  0.020  1.392
 0U7  C19  C15  single    1.452  0.020  1.452
 0U7  C15  N16  aromatic  1.289  0.020  1.289
 0U7  C15  O14  aromatic  1.340  0.020  1.340
 0U7  N16  N17  aromatic  1.360  0.020  1.360
 0U7  O14  C13  aromatic  1.339  0.020  1.339
 0U7  N17  C13  aromatic  1.289  0.020  1.289
 0U7  C13  C11  single    1.452  0.020  1.452
 0U7  C10  C11  aromatic  1.394  0.020  1.394
 0U7  C10  C9   aromatic  1.386  0.020  1.386
 0U7  C11  C12  aromatic  1.391  0.020  1.391
 0U7  C9   C8   aromatic  1.385  0.020  1.385
 0U7  C12  C7   aromatic  1.384  0.020  1.384
 0U7  C8   C7   aromatic  1.389  0.020  1.389
 0U7  C7   S3   single    1.755  0.020  1.755
 0U7  S3   O5   double    1.437  0.020  1.437
 0U7  S3   O4   double    1.437  0.020  1.437
 0U7  C8   H1   single    0.930  0.020  1.080
 0U7  C9   H4   single    0.930  0.020  1.080
 0U7  C10  H5   single    0.930  0.020  1.080
 0U7  C12  H6   single    0.930  0.020  1.080
 0U7  C20  H7   single    0.930  0.020  1.080
 0U7  C22  H8   single    0.930  0.020  1.080
 0U7  C24  H9   single    0.930  0.020  1.080
 0U7  S3   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
 0U7  C12  C7   S3   118.53  3.000
 0U7  S3   C7   C8   119.14  3.000
 0U7  C12  C7   C8   122.33  3.000
 0U7  H1   C8   C9   120.08  3.000
 0U7  H1   C8   C7   121.57  3.000
 0U7  C9   C8   C7   118.35  3.000
 0U7  F1   S3   O5   105.58  3.000
 0U7  F1   S3   O4   105.67  3.000
 0U7  O5   S3   O4   121.76  3.000
 0U7  F1   S3   C7    99.11  3.000
 0U7  O4   S3   C7   110.96  3.000
 0U7  O5   S3   C7   110.93  3.000
 0U7  H4   C9   C10  119.80  3.000
 0U7  H4   C9   C8   119.67  3.000
 0U7  C10  C9   C8   120.54  3.000
 0U7  H5   C10  C11  120.74  3.000
 0U7  H5   C10  C9   118.98  3.000
 0U7  C11  C10  C9   120.28  3.000
 0U7  C13  C11  C12  118.57  3.000
 0U7  C12  C11  C10  119.94  3.000
 0U7  C13  C11  C10  121.49  3.000
 0U7  H6   C12  C11  120.03  3.000
 0U7  H6   C12  C7   121.41  3.000
 0U7  C11  C12  C7   118.56  3.000
 0U7  N17  C13  O14  111.44  3.000
 0U7  N17  C13  C11  128.43  3.000
 0U7  O14  C13  C11  120.13  3.000
 0U7  C15  O14  C13  103.57  3.000
 0U7  C19  C15  N16  128.47  3.000
 0U7  N16  C15  O14  111.38  3.000
 0U7  C19  C15  O14  120.15  3.000
 0U7  N17  N16  C15  106.82  3.000
 0U7  N16  N17  C13  106.79  3.000
 0U7  C24  C19  C20  120.77  3.000
 0U7  C24  C19  C15  120.72  3.000
 0U7  C20  C19  C15  118.52  3.000
 0U7  H7   C20  C21  120.65  3.000
 0U7  H7   C20  C19  120.56  3.000
 0U7  C21  C20  C19  118.79  3.000
 0U7  CL1  C21  C22  118.95  3.000
 0U7  C22  C21  C20  121.76  3.000
 0U7  CL1  C21  C20  119.29  3.000
 0U7  H8   C22  C23  120.96  3.000
 0U7  H8   C22  C21  120.87  3.000
 0U7  C23  C22  C21  118.17  3.000
 0U7  CL2  C23  C24  119.16  3.000
 0U7  C24  C23  C22  121.83  3.000
 0U7  CL2  C23  C22  119.01  3.000
 0U7  H9   C24  C23  119.86  3.000
 0U7  H9   C24  C19  121.47  3.000
 0U7  C23  C24  C19  118.68  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
 0U7  CONST_01  C13  C11  C12  C7   180.00   0.0  0
 0U7  CONST_02  C10  C11  C12  C7     0.00   0.0  0
 0U7  CONST_03  C10  C9   C8   C7     0.00   0.0  0
 0U7  CONST_04  C11  C10  C9   C8     0.00   0.0  0
 0U7  CONST_05  C11  C12  C7   C8     0.00   0.0  0
 0U7  CONST_06  C13  C11  C10  C9   180.00   0.0  0
 0U7  CONST_07  C12  C11  C10  C9     0.00   0.0  0
 0U7  CONST_08  C12  C7   C8   C9     0.00   0.0  0
 0U7  CONST_09  O14  C13  C11  C10    0.00   0.0  0
 0U7  CONST_10  N17  C13  C11  C10  180.00   0.0  0
 0U7  CONST_11  C15  O14  C13  C11  180.00   0.0  0
 0U7  CONST_12  N16  N17  C13  C11  180.00   0.0  0
 0U7  CONST_13  O14  C13  C11  C12  180.00   0.0  0
 0U7  CONST_14  N17  C13  C11  C12    0.00   0.0  0
 0U7  CONST_15  C19  C15  O14  C13  180.00   0.0  0
 0U7  CONST_16  N16  C15  O14  C13    0.00   0.0  0
 0U7  CONST_17  C15  N16  N17  C13    0.00   0.0  0
 0U7  CONST_18  C20  C19  C15  O14  180.00   0.0  0
 0U7  CONST_19  C24  C19  C15  O14    0.00   0.0  0
 0U7  CONST_20  N17  N16  C15  O14    0.00   0.0  0
 0U7  CONST_21  N16  N17  C13  O14    0.00   0.0  0
 0U7  CONST_22  C21  C20  C19  C15  180.00   0.0  0
 0U7  CONST_23  C23  C24  C19  C15  180.00   0.0  0
 0U7  CONST_24  N17  C13  O14  C15    0.00   0.0  0
 0U7  CONST_25  C20  C19  C15  N16    0.00   0.0  0
 0U7  CONST_26  C24  C19  C15  N16  180.00   0.0  0
 0U7  CONST_27  C19  C15  N16  N17  180.00   0.0  0
 0U7  CONST_28  C22  C21  C20  C19    0.00   0.0  0
 0U7  CONST_29  C22  C23  C24  C19    0.00   0.0  0
 0U7  CONST_30  C23  C22  C21  C20    0.00   0.0  0
 0U7  CONST_31  C23  C24  C19  C20    0.00   0.0  0
 0U7  CONST_32  C24  C23  C22  C21    0.00   0.0  0
 0U7  CONST_33  C24  C19  C20  C21    0.00   0.0  0
 0U7  CONST_34  C11  C12  C7   S3   180.00   0.0  0
 0U7  CONST_35  C9   C8   C7   S3   180.00   0.0  0
 0U7  CONST_36  CL1  C21  C20  C19  180.00   0.0  0
 0U7  CONST_37  CL2  C23  C24  C19  180.00   0.0  0
 0U7  CONST_38  CL2  C23  C22  C21  180.00   0.0  0
 0U7  CONST_39  CL1  C21  C22  C23  180.00   0.0  0
 0U7  CONST_40  H4   C9   C8   C7   180.00   0.0  0
 0U7  CONST_41  H5   C10  C9   C8   180.00   0.0  0
 0U7  CONST_42  H6   C12  C7   C8   180.00   0.0  0
 0U7  CONST_43  H1   C8   C9   C10  180.00   0.0  0
 0U7  CONST_44  H7   C20  C19  C15    0.00   0.0  0
 0U7  CONST_45  H9   C24  C19  C15    0.00   0.0  0
 0U7  CONST_46  H8   C22  C21  C20  180.00   0.0  0
 0U7  Var_01    O5   S3   C7   C8   155.89  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
 0U7  plan-1  C11  0.020
 0U7  plan-1  C13  0.020
 0U7  plan-1  O14  0.020
 0U7  plan-1  C15  0.020
 0U7  plan-1  N16  0.020
 0U7  plan-1  N17  0.020
 0U7  plan-1  C19  0.020
 0U7  plan-2  C7   0.020
 0U7  plan-2  C8   0.020
 0U7  plan-2  S3   0.020
 0U7  plan-2  C9   0.020
 0U7  plan-2  C10  0.020
 0U7  plan-2  C11  0.020
 0U7  plan-2  C12  0.020
 0U7  plan-2  C13  0.020
 0U7  plan-2  H1   0.020
 0U7  plan-2  H4   0.020
 0U7  plan-2  H5   0.020
 0U7  plan-2  H6   0.020
 0U7  plan-3  C15  0.020
 0U7  plan-3  C19  0.020
 0U7  plan-3  C20  0.020
 0U7  plan-3  C21  0.020
 0U7  plan-3  C22  0.020
 0U7  plan-3  C23  0.020
 0U7  plan-3  C24  0.020
 0U7  plan-3  CL1  0.020
 0U7  plan-3  CL2  0.020
 0U7  plan-3  H7   0.020
 0U7  plan-3  H8   0.020
 0U7  plan-3  H9   0.020

