# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 10:02:06 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1)C2=CC(=O)N[S]2(=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
 F16  F16  '5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide'  ligand  22  15  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F16
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
 F16  C1   C  CR5   0  -0.152  -0.3934   0.2943   0.0668
 F16  C3   C  CR15  0  -0.365  -0.9504   1.4902   0.2502
 F16  C4   C  CR5   0   0.611  -2.4270   1.5070   0.1487
 F16  N5   N  NR15  0  -0.831  -2.8723   0.2444  -0.1609
 F16  S6   S  S     0   1.431  -1.6746  -0.9144  -0.2421
 F16  O7   O  OS    0  -0.612  -1.5595  -1.4408  -1.5852
 F16  O8   O  OS    0  -0.617  -1.8098  -1.8511   0.8562
 F16  O9   O  O     0  -0.406  -3.1363   2.4683   0.3063
 F16  C10  C  CR6   0   0.152   1.0102  -0.0949   0.0258
 F16  C11  C  CR16  0  -0.335   1.4169  -1.4043   0.2796
 F16  C12  C  CR16  0  -0.225   2.7701  -1.7110   0.2486
 F16  C13  C  CR16  0  -0.329   3.7166  -0.7424  -0.0303
 F16  C14  C  CR6   0   0.397   3.3111   0.5683  -0.2885
 F16  C15  C  CR16  0  -0.447   1.9606   0.8874  -0.2636
 F16  O1   O  OH1   0  -0.625   4.2650   1.4725  -0.5648
 F16  H3   H  HCR5  0   0.315  -0.4104   2.4017   0.4643
 F16  H5   H  HNR5  0   0.458  -3.8535  -0.0117  -0.1831
 F16  H11  H  HCR6  0   0.265   0.7091  -2.1830   0.5254
 F16  H12  H  HCR6  0   0.274   3.0902  -2.7240   0.4512
 F16  H13  H  HCR6  0   0.279   4.7699  -0.9920  -0.0536
 F16  H15  H  HCR6  0   0.284   1.6435   1.8978  -0.4932
 F16  H1   H  HOH1  0   0.479   3.8806   2.3447  -0.7102

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
 F16  C1   C3   double    1.332  0.020  1.332
 F16  C1   S6   single    1.788  0.020  1.788
 F16  C1   C10  single    1.457  0.020  1.457
 F16  C3   C4   single    1.480  0.020  1.480
 F16  C3   H3   single    0.930  0.020  1.080
 F16  C4   N5   single    1.374  0.020  1.374
 F16  C4   O9   double    1.205  0.020  1.205
 F16  N5   S6   single    1.668  0.020  1.668
 F16  N5   H5   single    0.860  0.020  1.020
 F16  S6   O7   double    1.447  0.020  1.447
 F16  S6   O8   double    1.450  0.020  1.450
 F16  C10  C11  aromatic  1.394  0.020  1.394
 F16  C10  C15  aromatic  1.397  0.020  1.397
 F16  C11  C12  aromatic  1.388  0.020  1.388
 F16  C11  H11  single    0.930  0.020  1.080
 F16  C12  C13  aromatic  1.383  0.020  1.383
 F16  C12  H12  single    0.930  0.020  1.080
 F16  C13  C14  aromatic  1.396  0.020  1.396
 F16  C13  H13  single    0.930  0.020  1.080
 F16  C14  C15  aromatic  1.388  0.020  1.388
 F16  C14  O1   single    1.343  0.020  1.343
 F16  C15  H15  single    0.930  0.020  1.080
 F16  O1   H1   single    0.850  0.020  0.980

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
 F16  C10  C1   S6   120.31  3.000
 F16  C10  C1   C3   130.28  3.000
 F16  S6   C1   C3   109.33  3.000
 F16  H3   C3   C4   120.16  3.000
 F16  H3   C3   C1   125.13  3.000
 F16  C4   C3   C1   114.70  3.000
 F16  O9   C4   N5   124.87  3.000
 F16  O9   C4   C3   125.96  3.000
 F16  N5   C4   C3   109.17  3.000
 F16  H5   N5   S6   121.20  3.000
 F16  H5   N5   C4   123.39  3.000
 F16  S6   N5   C4   114.61  3.000
 F16  O8   S6   O7   118.39  3.000
 F16  O8   S6   N5   110.18  3.000
 F16  O7   S6   N5   110.78  3.000
 F16  O8   S6   C1   111.88  3.000
 F16  O7   S6   C1   110.44  3.000
 F16  N5   S6   C1    92.09  3.000
 F16  C15  C10  C11  119.97  3.000
 F16  C15  C10  C1   118.25  3.000
 F16  C11  C10  C1   121.78  3.000
 F16  H11  C11  C12  118.98  3.000
 F16  H11  C11  C10  121.80  3.000
 F16  C12  C11  C10  119.20  3.000
 F16  H12  C12  C13  119.43  3.000
 F16  H12  C12  C11  119.43  3.000
 F16  C13  C12  C11  121.14  3.000
 F16  H13  C13  C14  119.67  3.000
 F16  H13  C13  C12  120.58  3.000
 F16  C14  C13  C12  119.75  3.000
 F16  O1   C14  C15  122.68  3.000
 F16  O1   C14  C13  117.63  3.000
 F16  C15  C14  C13  119.68  3.000
 F16  H15  C15  C14  119.69  3.000
 F16  H15  C15  C10  120.03  3.000
 F16  C14  C15  C10  120.27  3.000
 F16  H1   O1   C14  110.91  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
 F16  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 F16  CONST_02  C13  C14  C15  C10    0.00   0.0  0
 F16  CONST_03  C14  C15  C10  C11    0.00   0.0  0
 F16  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 F16  CONST_05  C15  C10  C11  C12    0.00   0.0  0
 F16  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 F16  CONST_07  C12  C11  C10  C1   180.00   0.0  0
 F16  CONST_08  C14  C15  C10  C1   180.00   0.0  0
 F16  CONST_09  S6   N5   C4   C3     0.00   0.0  0
 F16  CONST_10  O1   C14  C15  C10  180.00   0.0  0
 F16  CONST_11  O1   C14  C13  C12  180.00   0.0  0
 F16  CONST_12  O9   C4   N5   S6   180.00   0.0  0
 F16  CONST_13  H11  C11  C10  C1     0.00   0.0  0
 F16  CONST_14  H15  C15  C10  C1     0.00   0.0  0
 F16  CONST_15  H12  C12  C11  C10  180.00   0.0  0
 F16  CONST_16  H13  C13  C12  C11  180.00   0.0  0
 F16  CONST_17  H5   N5   C4   C3   180.00   0.0  0
 F16  Var_01    N5   C4   C3   C1    -1.85  30.0  1
 F16  Var_02    C4   N5   S6   C1    -2.98  30.0  1
 F16  Var_03    N5   S6   C1   C3     1.77  30.0  1
 F16  Var_04    C11  C10  C1   C3   157.59  30.0  2
 F16  Var_05    S6   C1   C3   C4    -0.24  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
 F16  plan-1  C1   0.020
 F16  plan-1  C10  0.020
 F16  plan-1  C11  0.020
 F16  plan-1  C12  0.020
 F16  plan-1  C13  0.020
 F16  plan-1  C14  0.020
 F16  plan-1  C15  0.020
 F16  plan-1  O1   0.020
 F16  plan-1  H11  0.020
 F16  plan-1  H12  0.020
 F16  plan-1  H13  0.020
 F16  plan-1  H15  0.020
 F16  plan-2  C3   0.020
 F16  plan-2  C4   0.020
 F16  plan-2  N5   0.020
 F16  plan-2  S6   0.020
 F16  plan-2  O9   0.020
 F16  plan-2  H5   0.020

