# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:47:21 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: {2-bromo-3-(3-chloro-5-fluorophenoxy)-6-[(difluoromethyl)sulfonyl]phenyl}methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1c(Br)c(Oc2cc(F)cc(Cl)c2)ccc1[S](=O)(=O)C(F)F
#
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
 FO7  FO7  {2-bromo-3-(3-chloro-5-fluorophenoxy)-6-[(difluoromethyl)sulfonyl]phenyl}methanol  ligand  33  24  .  2022-07-25  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_FO7
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
 FO7  BR1  BR  BR    0   0.020   0.4781  -2.9437  -0.3606
 FO7  C3   C   CR6   0  -0.247   0.6574  -1.0744  -0.2515
 FO7  C2   C   CR6   0   0.197   1.9084  -0.4628  -0.3058
 FO7  C14  C   CH2   0  -0.240   3.1384  -1.3262  -0.4618
 FO7  O4   O   OH1   0  -0.657   3.1723  -1.7718  -1.7956
 FO7  C4   C   CR6   0   0.470  -0.5238  -0.3386  -0.1034
 FO7  O3   O   O2    0  -0.489  -1.6700  -1.0375  -0.0456
 FO7  C11  C   CR6   0   0.315  -2.8578  -0.3795   0.1611
 FO7  C10  C   CR16  0  -0.266  -3.6084  -0.0006  -0.9388
 FO7  C9   C   CR6   0  -0.018  -4.8290   0.6154  -0.7085
 FO7  CL1  CL  CL    0  -0.097  -5.7929   1.0952  -2.0565
 FO7  C12  C   CR16  0  -0.444  -3.2806  -0.1568   1.4607
 FO7  C13  C   CR6   0   0.543  -4.5042   0.4610   1.6305
 FO7  F3   F   F     0  -0.301  -4.9394   0.6858   2.8728
 FO7  C8   C   CR16  0  -0.370  -5.2986   0.8590   0.5724
 FO7  C5   C   CR16  0  -0.344  -0.4681   1.0451  -0.0293
 FO7  C6   C   CR16  0  -0.198   0.7538   1.6770  -0.1083
 FO7  C1   C   CR6   0  -0.316   1.9236   0.9403  -0.2550
 FO7  S1   S   S     0   1.146   3.3976   1.9234  -0.3876
 FO7  O1   O   OS    0  -0.626   4.4220   1.2695  -1.1851
 FO7  O2   O   OS    0  -0.635   3.0128   3.2896  -0.7098
 FO7  C7   C   CH1   0   0.406   4.0136   2.0018   1.3438
 FO7  F1   F   F     0  -0.300   3.0465   2.5567   2.0872
 FO7  F2   F   F     0  -0.301   4.2277   0.7528   1.7841
 FO7  H1   H   HCH2  0   0.224   4.0430  -0.7851  -0.1970
 FO7  H2   H   HCH2  0   0.237   3.0629  -2.1541   0.2500
 FO7  H3   H   HOH1  0   0.464   3.7434  -2.5448  -1.8369
 FO7  H4   H   HCR6  0   0.308  -3.2532  -0.1883  -1.9427
 FO7  H5   H   HCR6  0   0.311  -2.6845  -0.4621   2.3107
 FO7  H6   H   HCR6  0   0.310  -6.2519   1.3388   0.7462
 FO7  H7   H   HCR6  0   0.310  -1.3635   1.6407   0.0812
 FO7  H8   H   HCR6  0   0.307   0.7755   2.7559  -0.0702
 FO7  H11  H   HCH1  0   0.282   4.9310   2.5938   1.3746

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
 FO7  BR1  C3   single    1.881  0.020  1.881
 FO7  C3   C2   aromatic  1.394  0.020  1.394
 FO7  C3   C4   aromatic  1.399  0.020  1.399
 FO7  C2   C14  single    1.511  0.020  1.511
 FO7  C2   C1   aromatic  1.404  0.020  1.404
 FO7  C14  O4   single    1.407  0.020  1.407
 FO7  C4   O3   single    1.344  0.020  1.344
 FO7  C4   C5   aromatic  1.387  0.020  1.387
 FO7  O3   C11  single    1.374  0.020  1.374
 FO7  C11  C10  aromatic  1.385  0.020  1.385
 FO7  C11  C12  aromatic  1.385  0.020  1.385
 FO7  C10  C9   aromatic  1.387  0.020  1.387
 FO7  C9   CL1  single    1.725  0.020  1.725
 FO7  C9   C8   aromatic  1.386  0.020  1.386
 FO7  C12  C13  aromatic  1.381  0.020  1.381
 FO7  C13  F3   single    1.335  0.020  1.335
 FO7  C13  C8   aromatic  1.382  0.020  1.382
 FO7  C5   C6   aromatic  1.378  0.020  1.378
 FO7  C6   C1   aromatic  1.390  0.020  1.390
 FO7  C1   S1   single    1.777  0.020  1.777
 FO7  S1   O1   double    1.454  0.020  1.454
 FO7  S1   O2   double    1.455  0.020  1.455
 FO7  S1   C7   single    1.839  0.020  1.839
 FO7  C7   F1   single    1.340  0.020  1.340
 FO7  C7   F2   single    1.342  0.020  1.342
 FO7  C14  H1   single    0.970  0.020  1.090
 FO7  C14  H2   single    0.970  0.020  1.090
 FO7  O4   H3   single    0.850  0.020  0.980
 FO7  C10  H4   single    0.930  0.020  1.080
 FO7  C12  H5   single    0.930  0.020  1.080
 FO7  C8   H6   single    0.930  0.020  1.080
 FO7  C5   H7   single    0.930  0.020  1.080
 FO7  C6   H8   single    0.930  0.020  1.080
 FO7  C7   H11  single    0.970  0.020  1.090

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
 FO7  C4   C3   C2   122.08  3.000
 FO7  C4   C3   BR1  116.63  3.000
 FO7  C2   C3   BR1  121.29  3.000
 FO7  C1   C2   C14  124.47  3.000
 FO7  C1   C2   C3   116.54  3.000
 FO7  C14  C2   C3   118.95  3.000
 FO7  H2   C14  H1   106.00  3.000
 FO7  H2   C14  O4   112.25  3.000
 FO7  H1   C14  O4   111.64  3.000
 FO7  H2   C14  C2   108.00  3.000
 FO7  H1   C14  C2   111.59  3.000
 FO7  O4   C14  C2   107.37  3.000
 FO7  H3   O4   C14  108.03  3.000
 FO7  C5   C4   O3   123.43  3.000
 FO7  C5   C4   C3   119.76  3.000
 FO7  O3   C4   C3   116.81  3.000
 FO7  C11  O3   C4   119.67  3.000
 FO7  C12  C11  C10  122.42  3.000
 FO7  C12  C11  O3   118.84  3.000
 FO7  C10  C11  O3   118.71  3.000
 FO7  H4   C10  C9   121.37  3.000
 FO7  H4   C10  C11  120.80  3.000
 FO7  C9   C10  C11  117.83  3.000
 FO7  C8   C9   CL1  118.95  3.000
 FO7  C8   C9   C10  122.00  3.000
 FO7  CL1  C9   C10  119.05  3.000
 FO7  H5   C12  C13  121.17  3.000
 FO7  H5   C12  C11  121.57  3.000
 FO7  C13  C12  C11  117.25  3.000
 FO7  C8   C13  F3   118.46  3.000
 FO7  C8   C13  C12  122.96  3.000
 FO7  F3   C13  C12  118.58  3.000
 FO7  H6   C8   C13  120.77  3.000
 FO7  H6   C8   C9   121.69  3.000
 FO7  C13  C8   C9   117.54  3.000
 FO7  H7   C5   C6   119.19  3.000
 FO7  H7   C5   C4   121.46  3.000
 FO7  C6   C5   C4   119.35  3.000
 FO7  H8   C6   C1   121.08  3.000
 FO7  H8   C6   C5   118.30  3.000
 FO7  C1   C6   C5   120.61  3.000
 FO7  S1   C1   C6   114.38  3.000
 FO7  S1   C1   C2   124.00  3.000
 FO7  C6   C1   C2   121.62  3.000
 FO7  C7   S1   O2   104.89  3.000
 FO7  C7   S1   O1   107.43  3.000
 FO7  O2   S1   O1   119.15  3.000
 FO7  C7   S1   C1   103.37  3.000
 FO7  O2   S1   C1   108.46  3.000
 FO7  O1   S1   C1   112.12  3.000
 FO7  H11  C7   F2   111.18  3.000
 FO7  H11  C7   F1   111.47  3.000
 FO7  F2   C7   F1   108.58  3.000
 FO7  H11  C7   S1   109.33  3.000
 FO7  F2   C7   S1   108.83  3.000
 FO7  F1   C7   S1   107.35  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
 FO7  CONST_01  C6   C1   C2   C3     0.00   0.0  0
 FO7  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 FO7  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 FO7  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 FO7  CONST_05  C1   C2   C3   C4     0.00   0.0  0
 FO7  CONST_06  C1   C6   C5   C4     0.00   0.0  0
 FO7  CONST_07  C8   C9   C10  C11    0.00   0.0  0
 FO7  CONST_08  C8   C13  C12  C11    0.00   0.0  0
 FO7  CONST_09  C13  C12  C11  C10    0.00   0.0  0
 FO7  CONST_10  C13  C8   C9   C10    0.00   0.0  0
 FO7  CONST_11  C12  C11  C10  C9     0.00   0.0  0
 FO7  CONST_12  C12  C13  C8   C9     0.00   0.0  0
 FO7  CONST_13  C1   C2   C3   BR1  180.00   0.0  0
 FO7  CONST_14  C5   C4   C3   BR1  180.00   0.0  0
 FO7  CONST_15  S1   C1   C2   C3   180.00   0.0  0
 FO7  CONST_16  O3   C4   C3   C2   180.00   0.0  0
 FO7  CONST_17  C4   C3   C2   C14  180.00   0.0  0
 FO7  CONST_18  C6   C1   C2   C14  180.00   0.0  0
 FO7  CONST_19  C6   C5   C4   O3   180.00   0.0  0
 FO7  CONST_20  C9   C10  C11  O3   180.00   0.0  0
 FO7  CONST_21  C13  C12  C11  O3   180.00   0.0  0
 FO7  CONST_22  CL1  C9   C10  C11  180.00   0.0  0
 FO7  CONST_23  F3   C13  C12  C11  180.00   0.0  0
 FO7  CONST_24  F3   C13  C8   C9   180.00   0.0  0
 FO7  CONST_25  C13  C8   C9   CL1  180.00   0.0  0
 FO7  CONST_26  S1   C1   C6   C5   180.00   0.0  0
 FO7  CONST_27  H7   C5   C4   C3   180.00   0.0  0
 FO7  CONST_28  H8   C6   C1   C2   180.00   0.0  0
 FO7  CONST_29  H5   C12  C11  C10  180.00   0.0  0
 FO7  CONST_30  H6   C8   C9   C10  180.00   0.0  0
 FO7  CONST_31  H4   C10  C11  C12  180.00   0.0  0
 FO7  Var_01    C10  C11  O3   C4    93.62  30.0  2
 FO7  Var_02    C5   C4   O3   C11   -3.25  30.0  2
 FO7  Var_03    O4   C14  C2   C3    74.38  30.0  2
 FO7  Var_04    O1   S1   C1   C2    28.89  30.0  2
 FO7  Var_05    F1   C7   S1   C1   -58.89  30.0  3

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
 FO7  plan-1  BR1  0.020
 FO7  plan-1  C3   0.020
 FO7  plan-1  C2   0.020
 FO7  plan-1  C14  0.020
 FO7  plan-1  C4   0.020
 FO7  plan-1  O3   0.020
 FO7  plan-1  C5   0.020
 FO7  plan-1  C6   0.020
 FO7  plan-1  C1   0.020
 FO7  plan-1  S1   0.020
 FO7  plan-1  H7   0.020
 FO7  plan-1  H8   0.020
 FO7  plan-2  O3   0.020
 FO7  plan-2  C11  0.020
 FO7  plan-2  C10  0.020
 FO7  plan-2  C9   0.020
 FO7  plan-2  CL1  0.020
 FO7  plan-2  C12  0.020
 FO7  plan-2  C13  0.020
 FO7  plan-2  F3   0.020
 FO7  plan-2  C8   0.020
 FO7  plan-2  H4   0.020
 FO7  plan-2  H5   0.020
 FO7  plan-2  H6   0.020

