# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:00:11 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1cc(N[S](=O)(=O)c2cc(Br)ccc2O)cc(c1)[S](F)(F)(F)(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
 Q0S  Q0S  5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide  ligand  39  28  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q0S
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
 Q0S  C10  C   CR6   0  -0.314   2.1825  -1.0931  -0.9711
 Q0S  C13  C   CH3   0  -0.792   0.4389   3.3399   0.6405
 Q0S  C01  C   CR16  0  -0.288  -1.5491  -1.1518  -1.0226
 Q0S  C02  C   CR6   0  -0.111  -2.2974  -0.4482  -0.0947
 Q0S  C03  C   CR16  0  -0.251  -2.1343   0.9154   0.0889
 Q0S  C04  C   CR6   0  -0.191  -1.2089   1.5587  -0.7138
 Q0S  C05  C   CR16  0  -0.266  -0.4746   0.8995  -1.6827
 Q0S  C06  C   CR6   0   0.349  -0.6324  -0.4740  -1.8217
 Q0S  C07  C   CR16  0  -0.196   2.7446  -1.0607   1.7328
 Q0S  C08  C   CR6   0  -0.124   3.1057   0.0166   0.9327
 Q0S  C09  C   CR16  0  -0.208   2.8280   0.0082  -0.4210
 Q0S  C11  C   CR6   0   0.432   1.8103  -2.1852  -0.1826
 Q0S  C12  C   CR16  0  -0.362   2.1008  -2.1509   1.1787
 Q0S  F01  F   F     0  -0.406  -4.0536  -2.1661  -0.3337
 Q0S  F02  F   F     0  -0.407  -2.4475  -2.5177   1.2407
 Q0S  F03  F   F     0  -0.406  -3.0199  -0.5728   2.2602
 Q0S  F04  F   F     0  -0.394  -4.5627  -2.1260   1.8379
 Q0S  F05  F   F     0  -0.406  -4.6244  -0.2181   0.6831
 Q0S  N01  N   NC1   0  -0.820   0.1335  -1.1931  -2.7503
 Q0S  O01  O   OS    0  -0.625   2.1827   0.2208  -3.2081
 Q0S  O02  O   OS    0  -0.627   2.2938  -2.2747  -3.3580
 Q0S  O03  O   OH1   0  -0.606   1.1702  -3.1966  -0.7689
 Q0S  O04  O   OS    0  -0.653  -2.1030   3.8708   0.1761
 Q0S  O05  O   OS    0  -0.653  -0.5033   3.8590  -1.7678
 Q0S  S01  S   S     0   1.383   1.8027  -1.0836  -2.6991
 Q0S  S03  S   S     0   2.024  -3.4969  -1.3382   0.9282
 Q0S  BR1  BR  BR    0  -0.020   3.9696   1.5054   1.6980
 Q0S  H1   H   HCH3  0   0.304   0.1571   2.8426   1.5656
 Q0S  H2   H   HCH3  0   0.285   1.2936   2.8446   0.1857
 Q0S  H3   H   HCH3  0   0.324   0.6773   4.3854   0.8336
 Q0S  H4   H   HCR6  0   0.313  -1.6523  -2.2207  -1.1471
 Q0S  H5   H   HCR6  0   0.317  -2.6974   1.4758   0.8211
 Q0S  H6   H   HCR6  0   0.325   0.1999   1.4444  -2.3286
 Q0S  H7   H   HCR6  0   0.302   2.9563  -1.0606   2.7935
 Q0S  H8   H   HCR6  0   0.314   3.1065   0.8421  -1.0507
 Q0S  H9   H   HCR6  0   0.305   1.8196  -2.9823   1.8133
 Q0S  H10  H   HNC1  0   0.433  -0.1793  -2.1413  -2.9292
 Q0S  H11  H   HOH1  0   0.494   0.9721  -3.9005  -0.1386
 Q0S  S02  S   S     0   1.226  -0.9334   3.3068  -0.4880

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
 Q0S  C13  S02  single    1.777  0.020  1.777
 Q0S  O05  S02  double    1.459  0.020  1.459
 Q0S  O04  S02  double    1.459  0.020  1.459
 Q0S  S02  C04  single    1.784  0.020  1.784
 Q0S  C04  C03  aromatic  1.384  0.020  1.384
 Q0S  C04  C05  aromatic  1.383  0.020  1.383
 Q0S  C03  C02  aromatic  1.386  0.020  1.386
 Q0S  C05  C06  aromatic  1.390  0.020  1.390
 Q0S  F01  S03  single    1.609  0.020  1.609
 Q0S  F05  S03  single    1.608  0.020  1.608
 Q0S  C02  S03  single    1.810  0.020  1.810
 Q0S  C02  C01  aromatic  1.384  0.020  1.384
 Q0S  C06  C01  aromatic  1.392  0.020  1.392
 Q0S  C06  N01  single    1.402  0.020  1.402
 Q0S  S03  F04  single    1.608  0.020  1.608
 Q0S  S03  F02  single    1.609  0.020  1.609
 Q0S  S03  F03  single    1.609  0.020  1.609
 Q0S  C12  C07  aromatic  1.382  0.020  1.382
 Q0S  C12  C11  aromatic  1.392  0.020  1.392
 Q0S  C07  C08  aromatic  1.390  0.020  1.390
 Q0S  O03  C11  single    1.333  0.020  1.333
 Q0S  C11  C10  aromatic  1.397  0.020  1.397
 Q0S  N01  S01  single    1.673  0.020  1.673
 Q0S  C08  BR1  single    1.884  0.020  1.884
 Q0S  C08  C09  aromatic  1.382  0.020  1.382
 Q0S  C10  C09  aromatic  1.390  0.020  1.390
 Q0S  C10  S01  single    1.769  0.020  1.769
 Q0S  S01  O02  double    1.447  0.020  1.447
 Q0S  S01  O01  double    1.451  0.020  1.451
 Q0S  C13  H1   single    0.970  0.020  1.090
 Q0S  C13  H2   single    0.970  0.020  1.090
 Q0S  C13  H3   single    0.970  0.020  1.090
 Q0S  C01  H4   single    0.930  0.020  1.080
 Q0S  C03  H5   single    0.930  0.020  1.080
 Q0S  C05  H6   single    0.930  0.020  1.080
 Q0S  C07  H7   single    0.930  0.020  1.080
 Q0S  C09  H8   single    0.930  0.020  1.080
 Q0S  C12  H9   single    0.930  0.020  1.080
 Q0S  N01  H10  single    0.890  0.020  1.040
 Q0S  O03  H11  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
 Q0S  S01  C10  C11  119.87  3.000
 Q0S  S01  C10  C09  118.81  3.000
 Q0S  C11  C10  C09  121.30  3.000
 Q0S  H3   C13  H2   109.83  3.000
 Q0S  H3   C13  H1   110.16  3.000
 Q0S  H2   C13  H1   110.56  3.000
 Q0S  H3   C13  S02  107.42  3.000
 Q0S  H2   C13  S02  109.44  3.000
 Q0S  H1   C13  S02  109.37  3.000
 Q0S  H4   C01  C06  118.56  3.000
 Q0S  H4   C01  C02  121.89  3.000
 Q0S  C06  C01  C02  119.55  3.000
 Q0S  S03  C02  C03  119.14  3.000
 Q0S  S03  C02  C01  119.15  3.000
 Q0S  C03  C02  C01  121.70  3.000
 Q0S  H5   C03  C04  120.04  3.000
 Q0S  H5   C03  C02  122.61  3.000
 Q0S  C04  C03  C02  117.35  3.000
 Q0S  S02  C04  C05  118.27  3.000
 Q0S  C05  C04  C03  122.68  3.000
 Q0S  S02  C04  C03  119.04  3.000
 Q0S  H6   C05  C06  120.61  3.000
 Q0S  H6   C05  C04  120.64  3.000
 Q0S  C06  C05  C04  118.75  3.000
 Q0S  N01  C06  C05  120.74  3.000
 Q0S  N01  C06  C01  119.35  3.000
 Q0S  C05  C06  C01  119.91  3.000
 Q0S  H7   C07  C12  118.97  3.000
 Q0S  H7   C07  C08  120.91  3.000
 Q0S  C12  C07  C08  120.11  3.000
 Q0S  BR1  C08  C09  119.67  3.000
 Q0S  C09  C08  C07  120.47  3.000
 Q0S  BR1  C08  C07  119.87  3.000
 Q0S  H8   C09  C08  120.92  3.000
 Q0S  H8   C09  C10  120.01  3.000
 Q0S  C08  C09  C10  119.07  3.000
 Q0S  O03  C11  C12  123.30  3.000
 Q0S  O03  C11  C10  118.21  3.000
 Q0S  C12  C11  C10  118.48  3.000
 Q0S  H9   C12  C11  119.98  3.000
 Q0S  H9   C12  C07  119.44  3.000
 Q0S  C11  C12  C07  120.57  3.000
 Q0S  H10  N01  S01  111.97  3.000
 Q0S  H10  N01  C06  115.32  3.000
 Q0S  S01  N01  C06  119.41  3.000
 Q0S  H11  O03  C11  111.39  3.000
 Q0S  O02  S01  O01  119.43  3.000
 Q0S  O01  S01  N01  108.02  3.000
 Q0S  O02  S01  N01  105.71  3.000
 Q0S  O01  S01  C10  106.93  3.000
 Q0S  O02  S01  C10  111.56  3.000
 Q0S  N01  S01  C10  104.10  3.000
 Q0S  F05  S03  F04   87.87  3.000
 Q0S  F04  S03  F03   87.77  3.000
 Q0S  F05  S03  F03   90.15  3.000
 Q0S  F03  S03  F02   89.69  3.000
 Q0S  F04  S03  F02   87.89  3.000
 Q0S  F05  S03  F02  175.76  3.000
 Q0S  F03  S03  F01  175.61  3.000
 Q0S  F02  S03  F01   90.05  3.000
 Q0S  F04  S03  F01   87.84  3.000
 Q0S  F05  S03  F01   89.79  3.000
 Q0S  F03  S03  C02   92.15  3.000
 Q0S  F02  S03  C02   92.18  3.000
 Q0S  F04  S03  C02  180.00  3.000
 Q0S  F05  S03  C02   92.07  3.000
 Q0S  F01  S03  C02   92.24  3.000
 Q0S  O05  S02  O04  119.31  3.000
 Q0S  O04  S02  C04  108.22  3.000
 Q0S  O05  S02  C04  107.79  3.000
 Q0S  C04  S02  C13  102.58  3.000
 Q0S  O04  S02  C13  108.84  3.000
 Q0S  O05  S02  C13  108.81  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
 Q0S  CONST_01  C07  C12  C11  C10     0.00   0.0  0
 Q0S  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 Q0S  CONST_03  C04  C03  C02  C01     0.00   0.0  0
 Q0S  CONST_04  C04  C05  C06  C01     0.00   0.0  0
 Q0S  CONST_05  C05  C04  C03  C02     0.00   0.0  0
 Q0S  CONST_06  C05  C06  C01  C02     0.00   0.0  0
 Q0S  CONST_07  C06  C05  C04  C03     0.00   0.0  0
 Q0S  CONST_08  C06  C01  C02  C03     0.00   0.0  0
 Q0S  CONST_09  C11  C12  C07  C08     0.00   0.0  0
 Q0S  CONST_10  C11  C10  C09  C08     0.00   0.0  0
 Q0S  CONST_11  C12  C07  C08  C09     0.00   0.0  0
 Q0S  CONST_12  C12  C11  C10  C09     0.00   0.0  0
 Q0S  CONST_13  BR1  C08  C09  C10   180.00   0.0  0
 Q0S  CONST_14  S02  C04  C03  C02   180.00   0.0  0
 Q0S  CONST_15  N01  C06  C01  C02   180.00   0.0  0
 Q0S  CONST_16  S03  C02  C03  C04   180.00   0.0  0
 Q0S  CONST_17  N01  C06  C05  C04   180.00   0.0  0
 Q0S  CONST_18  S02  C04  C05  C06   180.00   0.0  0
 Q0S  CONST_19  S03  C02  C01  C06   180.00   0.0  0
 Q0S  CONST_20  O03  C11  C12  C07   180.00   0.0  0
 Q0S  CONST_21  S01  C10  C09  C08   180.00   0.0  0
 Q0S  CONST_22  O03  C11  C10  C09   180.00   0.0  0
 Q0S  CONST_23  BR1  C08  C07  C12   180.00   0.0  0
 Q0S  CONST_24  S01  C10  C11  C12   180.00   0.0  0
 Q0S  CONST_25  H9   C12  C11  C10   180.00   0.0  0
 Q0S  CONST_26  H5   C03  C02  C01   180.00   0.0  0
 Q0S  CONST_27  H6   C05  C06  C01   180.00   0.0  0
 Q0S  CONST_28  H4   C01  C02  C03   180.00   0.0  0
 Q0S  CONST_29  H8   C09  C08  C07   180.00   0.0  0
 Q0S  CONST_30  H7   C07  C08  C09   180.00   0.0  0
 Q0S  CONST_33  H10  N01  C06  C01     0.00   0.0  0
 Q0S  Var_01    C06  N01  S01  C10    40.08  30.0  1
 Q0S  Var_02    C03  C04  S02  C13    93.43  30.0  2
 Q0S  Var_03    F01  S03  C02  C01   -44.78  30.0  2
 Q0S  Var_04    N01  S01  C10  C09  -118.82  30.0  2
 Q0S  Var_05    H1   C13  S02  C04   -60.55  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
 Q0S  plan-1  C01  0.020
 Q0S  plan-1  C02  0.020
 Q0S  plan-1  C03  0.020
 Q0S  plan-1  C04  0.020
 Q0S  plan-1  C05  0.020
 Q0S  plan-1  C06  0.020
 Q0S  plan-1  N01  0.020
 Q0S  plan-1  S03  0.020
 Q0S  plan-1  H4   0.020
 Q0S  plan-1  H5   0.020
 Q0S  plan-1  H6   0.020
 Q0S  plan-1  S02  0.020
 Q0S  plan-2  C10  0.020
 Q0S  plan-2  C07  0.020
 Q0S  plan-2  C08  0.020
 Q0S  plan-2  C09  0.020
 Q0S  plan-2  C11  0.020
 Q0S  plan-2  C12  0.020
 Q0S  plan-2  O03  0.020
 Q0S  plan-2  S01  0.020
 Q0S  plan-2  BR1  0.020
 Q0S  plan-2  H7   0.020
 Q0S  plan-2  H8   0.020
 Q0S  plan-2  H9   0.020
 Q0S  plan-3  C06  0.020
 Q0S  plan-3  N01  0.020
 Q0S  plan-3  S01  0.020
 Q0S  plan-3  H10  0.020

