# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:54:25 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)COc1c(F)cc(SCCN[S](=O)(=O)c2ccccc2)cc1F
#
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
 P99  P99  2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide  ligand  42  26  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P99
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
 P99  N01   N  NH2   0  -0.802   8.3641   0.6847   1.8777
 P99  C02   C  C     0   0.469   7.7088   0.4914   0.7259
 P99  O03   O  O     0  -0.474   8.2330   0.5092  -0.3726
 P99  C04   C  CH2   0  -0.273   6.2205   0.2434   0.9111
 P99  O05   O  O2    0  -0.475   5.6489   0.0464  -0.3662
 P99  C06   C  CR6   0   0.022   4.3265  -0.2375  -0.3525
 P99  C07   C  CR6   0   0.514   3.8639  -1.5486  -0.3398
 P99  F08   F  F     0  -0.300   4.7703  -2.5273  -0.2893
 P99  C09   C  CR16  0  -0.441   2.5253  -1.8681  -0.3777
 P99  C10   C  CR6   0  -0.093   1.5853  -0.8375  -0.4275
 P99  S11   S  S2    0   0.076  -0.1003  -1.3248  -0.5061
 P99  C12   C  CH2   0  -0.588  -0.9964   0.2371  -0.3099
 P99  C13   C  CH2   0  -0.279  -2.4856  -0.0786  -0.2836
 P99  N14   N  NC1   0  -0.723  -3.2120   1.1721  -0.1104
 P99  S15   S  S     0   1.369  -4.7687   1.2883  -0.6399
 P99  O16   O  OS    0  -0.652  -5.2070   2.6263  -0.2833
 P99  O17   O  OS    0  -0.651  -4.7762   0.8583  -2.0276
 P99  C18   C  CR6   0  -0.193  -5.7146   0.1195   0.2978
 P99  C19   C  CR16  0  -0.236  -6.2629   0.5139   1.5121
 P99  C20   C  CR16  0  -0.243  -6.9653  -0.4146   2.2644
 P99  C21   C  CR16  0  -0.235  -7.1114  -1.7180   1.8061
 P99  C22   C  CR16  0  -0.243  -6.5575  -2.0992   0.5914
 P99  C23   C  CR16  0  -0.233  -5.8559  -1.1795  -0.1744
 P99  C24   C  CR16  0  -0.450   2.0063   0.4882  -0.4353
 P99  C25   C  CR6   0   0.548   3.3605   0.7562  -0.3922
 P99  F26   F  F     0  -0.301   3.7719   2.0266  -0.3992
 P99  HN01  H  HNH2  0   0.412   7.9016   0.6553   2.7707
 P99  HN0A  H  HNH2  0   0.408   9.3577   0.8473   1.8775
 P99  H04   H  HCH2  0   0.267   6.0772  -0.6314   1.5552
 P99  H04A  H  HCH2  0   0.267   5.7705   1.1012   1.4236
 P99  H09   H  HCR6  0   0.297   2.2228  -2.9078  -0.3632
 P99  H12   H  HCH2  0   0.292  -0.6887   0.7124   0.6230
 P99  H12A  H  HCH2  0   0.293  -0.7817   0.9099  -1.1401
 P99  H13   H  HCH2  0   0.276  -2.7772  -0.5272  -1.2328
 P99  H13A  H  HCH2  0   0.262  -2.7130  -0.7926   0.5131
 P99  HN14  H  HNC1  0   0.416  -3.0966   1.5880   0.8083
 P99  H19   H  HCR6  0   0.285  -6.1548   1.5292   1.8690
 P99  H20   H  HCR6  0   0.275  -7.4015  -0.1173   3.2083
 P99  H21   H  HCR6  0   0.274  -7.6629  -2.4377   2.3962
 P99  H22   H  HCR6  0   0.275  -6.6755  -3.1131   0.2338
 P99  H23   H  HCR6  0   0.287  -5.4366  -1.4761  -1.1260
 P99  H24   H  HCR6  0   0.298   1.3135   1.3158  -0.4807

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
 P99  C02  N01   single    1.339  0.020  1.339
 P99  N01  HN01  single    0.860  0.020  1.020
 P99  N01  HN0A  single    0.860  0.020  1.020
 P99  O03  C02   double    1.217  0.020  1.217
 P99  C02  C04   single    1.520  0.020  1.520
 P99  O05  C04   single    1.413  0.020  1.413
 P99  C04  H04   single    0.970  0.020  1.090
 P99  C04  H04A  single    0.970  0.020  1.090
 P99  O05  C06   single    1.353  0.020  1.353
 P99  C07  C06   aromatic  1.390  0.020  1.390
 P99  C06  C25   aromatic  1.386  0.020  1.386
 P99  F08  C07   single    1.335  0.020  1.335
 P99  C07  C09   aromatic  1.377  0.020  1.377
 P99  C09  C10   aromatic  1.396  0.020  1.396
 P99  C09  H09   single    0.930  0.020  1.080
 P99  C10  S11   single    1.756  0.020  1.756
 P99  C10  C24   aromatic  1.391  0.020  1.391
 P99  S11  C12   single    1.811  0.020  1.811
 P99  C12  C13   single    1.523  0.020  1.523
 P99  C12  H12   single    0.970  0.020  1.090
 P99  C12  H12A  single    0.970  0.020  1.090
 P99  N14  C13   single    1.457  0.020  1.457
 P99  C13  H13   single    0.970  0.020  1.090
 P99  C13  H13A  single    0.970  0.020  1.090
 P99  N14  S15   single    1.648  0.020  1.648
 P99  N14  HN14  single    0.890  0.020  1.040
 P99  O16  S15   double    1.452  0.020  1.452
 P99  S15  O17   double    1.453  0.020  1.453
 P99  S15  C18   single    1.772  0.020  1.772
 P99  C23  C18   aromatic  1.389  0.020  1.389
 P99  C18  C19   aromatic  1.390  0.020  1.390
 P99  C19  C20   aromatic  1.386  0.020  1.386
 P99  C19  H19   single    0.930  0.020  1.080
 P99  C21  C20   aromatic  1.389  0.020  1.389
 P99  C20  H20   single    0.930  0.020  1.080
 P99  C22  C21   aromatic  1.388  0.020  1.388
 P99  C21  H21   single    0.930  0.020  1.080
 P99  C23  C22   aromatic  1.387  0.020  1.387
 P99  C22  H22   single    0.930  0.020  1.080
 P99  C23  H23   single    0.930  0.020  1.080
 P99  C25  C24   aromatic  1.381  0.020  1.381
 P99  C24  H24   single    0.930  0.020  1.080
 P99  C25  F26   single    1.335  0.020  1.335

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
 P99  HN0A  N01  HN01  117.29  3.000
 P99  HN0A  N01  C02   120.40  3.000
 P99  HN01  N01  C02   122.29  3.000
 P99  C04   C02  O03   122.27  3.000
 P99  C04   C02  N01   113.44  3.000
 P99  O03   C02  N01   124.29  3.000
 P99  H04A  C04  H04   107.24  3.000
 P99  H04A  C04  O05   111.45  3.000
 P99  H04   C04  O05   111.54  3.000
 P99  H04A  C04  C02   109.35  3.000
 P99  H04   C04  C02   109.26  3.000
 P99  O05   C04  C02   107.98  3.000
 P99  C06   O05  C04   114.55  3.000
 P99  C25   C06  C07   116.38  3.000
 P99  C25   C06  O05   122.04  3.000
 P99  C07   C06  O05   121.55  3.000
 P99  C09   C07  F08   119.41  3.000
 P99  C09   C07  C06   122.83  3.000
 P99  F08   C07  C06   117.76  3.000
 P99  H09   C09  C10   121.42  3.000
 P99  H09   C09  C07   119.61  3.000
 P99  C10   C09  C07   118.98  3.000
 P99  C24   C10  S11   123.69  3.000
 P99  C24   C10  C09   120.00  3.000
 P99  S11   C10  C09   116.30  3.000
 P99  C12   S11  C10   103.34  3.000
 P99  H12A  C12  H12   109.07  3.000
 P99  H12A  C12  C13   109.50  3.000
 P99  H12   C12  C13   110.56  3.000
 P99  H12A  C12  S11   110.63  3.000
 P99  H12   C12  S11   109.19  3.000
 P99  C13   C12  S11   107.88  3.000
 P99  H13A  C13  H13   108.06  3.000
 P99  H13A  C13  N14   111.73  3.000
 P99  H13   C13  N14   108.89  3.000
 P99  H13A  C13  C12   110.57  3.000
 P99  H13   C13  C12   109.39  3.000
 P99  N14   C13  C12   108.17  3.000
 P99  HN14  N14  S15   111.67  3.000
 P99  HN14  N14  C13   113.75  3.000
 P99  S15   N14  C13   119.56  3.000
 P99  C18   S15  O17   107.91  3.000
 P99  C18   S15  O16   108.46  3.000
 P99  O17   S15  O16   120.37  3.000
 P99  C18   S15  N14   106.71  3.000
 P99  O17   S15  N14   106.90  3.000
 P99  O16   S15  N14   105.73  3.000
 P99  C23   C18  C19   121.48  3.000
 P99  C19   C18  S15   119.07  3.000
 P99  C23   C18  S15   119.42  3.000
 P99  H19   C19  C20   120.03  3.000
 P99  H19   C19  C18   121.02  3.000
 P99  C20   C19  C18   118.95  3.000
 P99  H20   C20  C21   120.23  3.000
 P99  H20   C20  C19   119.59  3.000
 P99  C21   C20  C19   120.18  3.000
 P99  H21   C21  C22   119.86  3.000
 P99  H21   C21  C20   119.86  3.000
 P99  C22   C21  C20   120.28  3.000
 P99  H22   C22  C23   119.61  3.000
 P99  H22   C22  C21   120.21  3.000
 P99  C23   C22  C21   120.18  3.000
 P99  H23   C23  C22   120.00  3.000
 P99  H23   C23  C18   121.07  3.000
 P99  C22   C23  C18   118.93  3.000
 P99  H24   C24  C25   118.78  3.000
 P99  H24   C24  C10   122.43  3.000
 P99  C25   C24  C10   118.79  3.000
 P99  F26   C25  C24   119.11  3.000
 P99  F26   C25  C06   117.86  3.000
 P99  C24   C25  C06   123.02  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
 P99  CONST_01  C10   C09  C07  C06     0.00   0.0  0
 P99  CONST_02  C10   C24  C25  C06     0.00   0.0  0
 P99  CONST_03  C24   C25  C06  C07     0.00   0.0  0
 P99  CONST_04  C24   C10  C09  C07     0.00   0.0  0
 P99  CONST_05  C25   C06  C07  C09     0.00   0.0  0
 P99  CONST_06  C25   C24  C10  C09     0.00   0.0  0
 P99  CONST_07  C21   C22  C23  C18     0.00   0.0  0
 P99  CONST_08  C21   C20  C19  C18     0.00   0.0  0
 P99  CONST_09  C22   C23  C18  C19     0.00   0.0  0
 P99  CONST_10  C22   C21  C20  C19     0.00   0.0  0
 P99  CONST_11  C23   C18  C19  C20     0.00   0.0  0
 P99  CONST_12  C23   C22  C21  C20     0.00   0.0  0
 P99  CONST_13  C09   C07  C06  O05   180.00   0.0  0
 P99  CONST_14  C24   C25  C06  O05   180.00   0.0  0
 P99  CONST_15  F26   C25  C06  C07   180.00   0.0  0
 P99  CONST_16  S11   C10  C09  C07   180.00   0.0  0
 P99  CONST_17  C25   C06  C07  F08   180.00   0.0  0
 P99  CONST_18  C10   C09  C07  F08   180.00   0.0  0
 P99  CONST_19  F26   C25  C24  C10   180.00   0.0  0
 P99  CONST_20  C25   C24  C10  S11   180.00   0.0  0
 P99  CONST_21  C22   C23  C18  S15   180.00   0.0  0
 P99  CONST_22  C20   C19  C18  S15   180.00   0.0  0
 P99  CONST_23  H09   C09  C07  C06   180.00   0.0  0
 P99  CONST_24  H24   C24  C25  C06   180.00   0.0  0
 P99  CONST_25  H22   C22  C23  C18   180.00   0.0  0
 P99  CONST_26  H20   C20  C19  C18   180.00   0.0  0
 P99  CONST_27  H23   C23  C18  C19   180.00   0.0  0
 P99  CONST_28  H21   C21  C20  C19   180.00   0.0  0
 P99  CONST_29  H19   C19  C20  C21   180.00   0.0  0
 P99  CONST_30  HN01  N01  C02  O03   180.00   0.0  0
 P99  CONST_31  HN0A  N01  C02  O03     0.00   0.0  0
 P99  Var_01    C07   C06  O05  C04   -92.98  30.0  2
 P99  Var_02    C24   C10  S11  C12    -9.11  30.0  3
 P99  Var_03    C23   C18  S15  N14   -89.87  30.0  2
 P99  Var_04    C13   C12  S11  C10  -176.83  30.0  3
 P99  Var_05    C18   S15  N14  C13    62.93  30.0  3
 P99  Var_06    H04   C04  O05  C06    57.56  30.0  3
 P99  Var_07    O05   C04  C02  N01  -179.59  30.0  3
 P99  Var_08    N14   C13  C12  S11   179.35  30.0  3
 P99  Var_09    S15   N14  C13  C12   155.11  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
 P99  plan-1  O05   0.020
 P99  plan-1  C06   0.020
 P99  plan-1  C07   0.020
 P99  plan-1  F08   0.020
 P99  plan-1  C09   0.020
 P99  plan-1  C10   0.020
 P99  plan-1  S11   0.020
 P99  plan-1  C24   0.020
 P99  plan-1  C25   0.020
 P99  plan-1  F26   0.020
 P99  plan-1  H09   0.020
 P99  plan-1  H24   0.020
 P99  plan-2  S15   0.020
 P99  plan-2  C18   0.020
 P99  plan-2  C19   0.020
 P99  plan-2  C20   0.020
 P99  plan-2  C21   0.020
 P99  plan-2  C22   0.020
 P99  plan-2  C23   0.020
 P99  plan-2  H19   0.020
 P99  plan-2  H20   0.020
 P99  plan-2  H21   0.020
 P99  plan-2  H22   0.020
 P99  plan-2  H23   0.020
 P99  plan-3  N01   0.020
 P99  plan-3  C02   0.020
 P99  plan-3  O03   0.020
 P99  plan-3  C04   0.020
 P99  plan-3  HN01  0.020
 P99  plan-3  HN0A  0.020

