# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 00:34:57 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: [2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3sc4cc(F)ccc4n3
#
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
 WTF  WTF  '[2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone'  ligand  52  30  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WTF
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
 WTF  C01   C  CH3   0  -0.673  -2.4828  -3.7109  -0.6082
 WTF  C02   C  CH2   0  -0.603  -2.9921  -2.3413  -1.0241
 WTF  S03   S  S     0   1.194  -3.8032  -1.5362   0.3589
 WTF  O04   O  OS    0  -0.662  -5.0522  -2.2441   0.6288
 WTF  O05   O  OS    0  -0.655  -2.8289  -1.3971   1.4401
 WTF  C06   C  CR6   0  -0.192  -4.1963   0.0800  -0.2679
 WTF  C07   C  CR6   0  -0.065  -3.5063   1.2170   0.1442
 WTF  C08   C  CR16  0  -0.245  -3.8296   2.4328  -0.4522
 WTF  C09   C  CR16  0  -0.226  -4.8038   2.5068  -1.4352
 WTF  C10   C  CR16  0  -0.244  -5.4922   1.3665  -1.8253
 WTF  C11   C  CR16  0  -0.225  -5.1907   0.1502  -1.2379
 WTF  C12   C  C     0   0.532  -2.5513   1.2756   1.3110
 WTF  O13   O  O     0  -0.471  -3.0144   1.5033   2.4161
 WTF  N14   N  NT    0  -0.440  -1.2379   1.1944   1.0393
 WTF  C15   C  CH2   0  -0.317  -0.2600   1.3210   2.1087
 WTF  C16   C  CH2   0  -0.324   0.6565   0.1085   2.1418
 WTF  N17   N  NT    0  -0.487   1.2303  -0.1123   0.8268
 WTF  C18   C  CH2   0  -0.323   0.2329  -0.2952  -0.2006
 WTF  C19   C  CH1   0  -0.129  -0.6978   0.9160  -0.2874
 WTF  C20   C  CH3   0  -0.653  -0.0223   2.1389  -0.8925
 WTF  C21   C  CR5   0   0.340   2.5396   0.0678   0.5968
 WTF  N22   N  N     0  -0.488   3.4223   0.3123   1.5106
 WTF  C23   C  CR56  0   0.369   4.6799   0.4150   0.9719
 WTF  C24   C  CR56  0  -0.226   4.7603   0.2461  -0.4200
 WTF  S25   S  S2    0   0.166   3.1716  -0.0515  -1.0544
 WTF  C26   C  CR16  0  -0.436   5.9567   0.3194  -1.1147
 WTF  C27   C  CR6   0   0.508   7.0896   0.5699  -0.3663
 WTF  F28   F  F     0  -0.320   8.2727   0.6504  -1.0015
 WTF  C29   C  CR16  0  -0.414   7.0601   0.7431   1.0098
 WTF  C30   C  CR16  0  -0.311   5.8515   0.6658   1.6827
 WTF  H012  H  HCH3  0   0.254  -3.2895  -4.3508  -0.2545
 WTF  H011  H  HCH3  0   0.271  -2.0305  -4.1921  -1.4732
 WTF  H013  H  HCH3  0   0.252  -1.7243  -3.6393   0.1691
 WTF  H022  H  HCH2  0   0.292  -2.1800  -1.6913  -1.3544
 WTF  H021  H  HCH2  0   0.313  -3.7222  -2.4047  -1.8313
 WTF  H081  H  HCR6  0   0.281  -3.3157   3.3335  -0.1407
 WTF  H091  H  HCR6  0   0.280  -5.0309   3.4612  -1.8904
 WTF  H101  H  HCR6  0   0.281  -6.2620   1.4210  -2.5822
 WTF  H111  H  HCR6  0   0.295  -5.7321  -0.7378  -1.5384
 WTF  H151  H  HCH2  0   0.261   0.3308   2.2294   1.9666
 WTF  H152  H  HCH2  0   0.282  -0.7795   1.4139   3.0585
 WTF  H162  H  HCH2  0   0.287   1.4487   0.2581   2.8700
 WTF  H161  H  HCH2  0   0.263   0.0917  -0.7820   2.4311
 WTF  H182  H  HCH2  0   0.285   0.6870  -0.4776  -1.1743
 WTF  H181  H  HCH2  0   0.268  -0.3516  -1.1857   0.0473
 WTF  H191  H  HCH1  0   0.278  -1.5211   0.6289  -0.9413
 WTF  H203  H  HCH3  0   0.238   0.8484   2.4639  -0.3229
 WTF  H201  H  HCH3  0   0.246   0.3065   1.9205  -1.9082
 WTF  H202  H  HCH3  0   0.248  -0.7212   2.9738  -0.9394
 WTF  H261  H  HCR6  0   0.292   6.0116   0.1904  -2.1876
 WTF  H291  H  HCR6  0   0.280   7.9777   0.9373   1.5493
 WTF  H301  H  HCR6  0   0.270   5.8145   0.7964   2.7559

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
 WTF  F28  C27   single    1.345  0.020  1.345
 WTF  C27  C26   aromatic  1.381  0.020  1.381
 WTF  C27  C29   aromatic  1.387  0.020  1.387
 WTF  C26  C24   aromatic  1.385  0.020  1.385
 WTF  C29  C30   aromatic  1.385  0.020  1.385
 WTF  C24  S25   aromatic  1.736  0.020  1.736
 WTF  C24  C23   aromatic  1.404  0.020  1.404
 WTF  C30  C23   aromatic  1.393  0.020  1.393
 WTF  S25  C21   aromatic  1.772  0.020  1.772
 WTF  C23  N22   aromatic  1.372  0.020  1.372
 WTF  C21  N22   aromatic  1.294  0.020  1.294
 WTF  C21  N17   single    1.342  0.020  1.342
 WTF  N17  C16   single    1.452  0.020  1.452
 WTF  N17  C18   single    1.444  0.020  1.444
 WTF  C16  C15   single    1.520  0.020  1.520
 WTF  C15  N14   single    1.455  0.020  1.455
 WTF  C18  C19   single    1.530  0.020  1.530
 WTF  N14  C19   single    1.459  0.020  1.459
 WTF  N14  C12   single    1.344  0.020  1.344
 WTF  C09  C08   aromatic  1.386  0.020  1.386
 WTF  C09  C10   aromatic  1.388  0.020  1.388
 WTF  C08  C07   aromatic  1.392  0.020  1.392
 WTF  C19  C20   single    1.522  0.020  1.522
 WTF  C10  C11   aromatic  1.384  0.020  1.384
 WTF  C07  C12   single    1.509  0.020  1.509
 WTF  C07  C06   aromatic  1.392  0.020  1.392
 WTF  C12  O13   double    1.220  0.020  1.220
 WTF  C11  C06   aromatic  1.391  0.020  1.391
 WTF  C06  S03   single    1.778  0.020  1.778
 WTF  O04  S03   double    1.461  0.020  1.461
 WTF  S03  O05   double    1.462  0.020  1.462
 WTF  S03  C02   single    1.794  0.020  1.794
 WTF  C02  C01   single    1.519  0.020  1.519
 WTF  C01  H012  single    0.970  0.020  1.090
 WTF  C01  H011  single    0.970  0.020  1.090
 WTF  C01  H013  single    0.970  0.020  1.090
 WTF  C02  H022  single    0.970  0.020  1.090
 WTF  C02  H021  single    0.970  0.020  1.090
 WTF  C08  H081  single    0.930  0.020  1.080
 WTF  C09  H091  single    0.930  0.020  1.080
 WTF  C10  H101  single    0.930  0.020  1.080
 WTF  C11  H111  single    0.930  0.020  1.080
 WTF  C15  H151  single    0.970  0.020  1.090
 WTF  C15  H152  single    0.970  0.020  1.090
 WTF  C16  H162  single    0.970  0.020  1.090
 WTF  C16  H161  single    0.970  0.020  1.090
 WTF  C18  H182  single    0.970  0.020  1.090
 WTF  C18  H181  single    0.970  0.020  1.090
 WTF  C19  H191  single    0.970  0.020  1.090
 WTF  C20  H203  single    0.970  0.020  1.090
 WTF  C20  H201  single    0.970  0.020  1.090
 WTF  C20  H202  single    0.970  0.020  1.090
 WTF  C26  H261  single    0.930  0.020  1.080
 WTF  C29  H291  single    0.930  0.020  1.080
 WTF  C30  H301  single    0.930  0.020  1.080

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
 WTF  H013  C01  H011  107.88  3.000
 WTF  H013  C01  H012  108.85  3.000
 WTF  H011  C01  H012  107.83  3.000
 WTF  H013  C01  C02   111.70  3.000
 WTF  H011  C01  C02   108.69  3.000
 WTF  H012  C01  C02   111.74  3.000
 WTF  H021  C02  H022  107.99  3.000
 WTF  H021  C02  S03   107.11  3.000
 WTF  H022  C02  S03   107.61  3.000
 WTF  H021  C02  C01   112.01  3.000
 WTF  H022  C02  C01   111.73  3.000
 WTF  S03   C02  C01   110.18  3.000
 WTF  C06   S03  O05   108.76  3.000
 WTF  O05   S03  O04   118.64  3.000
 WTF  C06   S03  O04   108.46  3.000
 WTF  O05   S03  C02   108.15  3.000
 WTF  O04   S03  C02   108.15  3.000
 WTF  C06   S03  C02   103.66  3.000
 WTF  C11   C06  C07   121.30  3.000
 WTF  C11   C06  S03   116.74  3.000
 WTF  C07   C06  S03   121.90  3.000
 WTF  C12   C07  C08   116.38  3.000
 WTF  C12   C07  C06   125.04  3.000
 WTF  C08   C07  C06   118.12  3.000
 WTF  H081  C08  C09   119.56  3.000
 WTF  H081  C08  C07   119.54  3.000
 WTF  C09   C08  C07   120.90  3.000
 WTF  H091  C09  C10   120.17  3.000
 WTF  H091  C09  C08   119.55  3.000
 WTF  C10   C09  C08   120.28  3.000
 WTF  H101  C10  C11   119.78  3.000
 WTF  H101  C10  C09   120.57  3.000
 WTF  C11   C10  C09   119.65  3.000
 WTF  H111  C11  C10   119.61  3.000
 WTF  H111  C11  C06   120.65  3.000
 WTF  C10   C11  C06   119.74  3.000
 WTF  N14   C12  O13   124.44  3.000
 WTF  O13   C12  C07   117.88  3.000
 WTF  N14   C12  C07   117.38  3.000
 WTF  C19   N14  C15   115.86  3.000
 WTF  C19   N14  C12   123.86  3.000
 WTF  C15   N14  C12   120.21  3.000
 WTF  H152  C15  H151  107.53  3.000
 WTF  H152  C15  C16   109.72  3.000
 WTF  H151  C15  C16   109.86  3.000
 WTF  H152  C15  N14   109.19  3.000
 WTF  H151  C15  N14   109.89  3.000
 WTF  C16   C15  N14   110.60  3.000
 WTF  H161  C16  H162  108.15  3.000
 WTF  H161  C16  N17   108.66  3.000
 WTF  H162  C16  N17   109.87  3.000
 WTF  H161  C16  C15   110.11  3.000
 WTF  H162  C16  C15   110.14  3.000
 WTF  N17   C16  C15   109.87  3.000
 WTF  C21   N17  C18   124.70  3.000
 WTF  C18   N17  C16   113.01  3.000
 WTF  C21   N17  C16   121.38  3.000
 WTF  H181  C18  H182  106.80  3.000
 WTF  H181  C18  C19   109.41  3.000
 WTF  H182  C18  C19   109.58  3.000
 WTF  H181  C18  N17   108.13  3.000
 WTF  H182  C18  N17   111.67  3.000
 WTF  C19   C18  N17   111.12  3.000
 WTF  H191  C19  C20   107.96  3.000
 WTF  H191  C19  C18   106.56  3.000
 WTF  C20   C19  C18   112.86  3.000
 WTF  H191  C19  N14   108.43  3.000
 WTF  C20   C19  N14   111.86  3.000
 WTF  C18   C19  N14   108.94  3.000
 WTF  H202  C20  H201  107.88  3.000
 WTF  H202  C20  H203  107.83  3.000
 WTF  H201  C20  H203  107.81  3.000
 WTF  H202  C20  C19   110.36  3.000
 WTF  H201  C20  C19   110.08  3.000
 WTF  H203  C20  C19   112.72  3.000
 WTF  S25   C21  N22   115.31  3.000
 WTF  N22   C21  N17   124.76  3.000
 WTF  S25   C21  N17   119.92  3.000
 WTF  C23   N22  C21   111.24  3.000
 WTF  C30   C23  C24   118.63  3.000
 WTF  C30   C23  N22   125.74  3.000
 WTF  C24   C23  N22   115.63  3.000
 WTF  C26   C24  S25   128.02  3.000
 WTF  S25   C24  C23   109.29  3.000
 WTF  C26   C24  C23   122.69  3.000
 WTF  C24   S25  C21    88.53  3.000
 WTF  H261  C26  C27   121.16  3.000
 WTF  H261  C26  C24   122.33  3.000
 WTF  C27   C26  C24   116.51  3.000
 WTF  C29   C27  F28   118.66  3.000
 WTF  C29   C27  C26   122.88  3.000
 WTF  F28   C27  C26   118.46  3.000
 WTF  H291  C29  C30   120.51  3.000
 WTF  H291  C29  C27   119.93  3.000
 WTF  C30   C29  C27   119.56  3.000
 WTF  H301  C30  C29   120.33  3.000
 WTF  H301  C30  C23   119.94  3.000
 WTF  C29   C30  C23   119.73  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
 WTF  CONST_01  C09   C08  C07  C06     0.00   0.0  0
 WTF  CONST_02  C09   C10  C11  C06     0.00   0.0  0
 WTF  CONST_03  C10   C09  C08  C07     0.00   0.0  0
 WTF  CONST_04  C10   C11  C06  C07     0.00   0.0  0
 WTF  CONST_05  C11   C10  C09  C08     0.00   0.0  0
 WTF  CONST_06  C11   C06  C07  C08     0.00   0.0  0
 WTF  CONST_07  C26   C24  S25  C21   180.00   0.0  0
 WTF  CONST_08  C23   C24  S25  C21     0.00   0.0  0
 WTF  CONST_09  C24   C23  N22  C21     0.00   0.0  0
 WTF  CONST_10  C30   C23  N22  C21   180.00   0.0  0
 WTF  CONST_11  C26   C24  C23  N22   180.00   0.0  0
 WTF  CONST_12  S25   C24  C23  N22     0.00   0.0  0
 WTF  CONST_13  C29   C30  C23  N22   180.00   0.0  0
 WTF  CONST_14  C24   S25  C21  N22     0.00   0.0  0
 WTF  CONST_15  C27   C26  C24  C23     0.00   0.0  0
 WTF  CONST_16  C27   C29  C30  C23     0.00   0.0  0
 WTF  CONST_17  S25   C21  N22  C23     0.00   0.0  0
 WTF  CONST_18  C29   C27  C26  C24     0.00   0.0  0
 WTF  CONST_19  C29   C30  C23  C24     0.00   0.0  0
 WTF  CONST_20  C27   C26  C24  S25   180.00   0.0  0
 WTF  CONST_21  C30   C23  C24  S25   180.00   0.0  0
 WTF  CONST_22  C30   C29  C27  C26     0.00   0.0  0
 WTF  CONST_23  C30   C23  C24  C26     0.00   0.0  0
 WTF  CONST_24  C24   S25  C21  N17   180.00   0.0  0
 WTF  CONST_25  C23   N22  C21  N17   180.00   0.0  0
 WTF  CONST_26  C08   C07  C06  S03   180.00   0.0  0
 WTF  CONST_27  C10   C11  C06  S03   180.00   0.0  0
 WTF  CONST_28  C12   C07  C08  C09   180.00   0.0  0
 WTF  CONST_29  C12   C07  C06  C11   180.00   0.0  0
 WTF  CONST_30  F28   C27  C26  C24   180.00   0.0  0
 WTF  CONST_31  C30   C29  C27  F28   180.00   0.0  0
 WTF  CONST_32  C15   N14  C12  C07   180.00   0.0  0
 WTF  CONST_33  C19   N14  C12  C07     0.00   0.0  0
 WTF  CONST_34  H081  C08  C07  C06   180.00   0.0  0
 WTF  CONST_35  H101  C10  C11  C06   180.00   0.0  0
 WTF  CONST_36  H091  C09  C08  C07   180.00   0.0  0
 WTF  CONST_37  H111  C11  C06  C07   180.00   0.0  0
 WTF  CONST_38  H301  C30  C23  N22     0.00   0.0  0
 WTF  CONST_39  H261  C26  C24  C23   180.00   0.0  0
 WTF  CONST_40  H291  C29  C30  C23   180.00   0.0  0
 WTF  CONST_41  C15   N14  C12  O13     0.00   0.0  0
 WTF  CONST_42  C19   N14  C12  O13   180.00   0.0  0
 WTF  Var_01    N17   C16  C15  N14    52.73  30.0  1
 WTF  Var_02    C21   N17  C16  C15   111.99  30.0  1
 WTF  Var_03    S25   C21  N17  C16  -173.78  30.0  1
 WTF  Var_04    C19   C18  N17  C16    58.37  30.0  1
 WTF  Var_05    C19   N14  C15  C16   -52.83  30.0  1
 WTF  Var_06    N14   C12  C07  C06    98.79  30.0  2
 WTF  Var_07    C07   C06  S03  C02  -107.33  30.0  2
 WTF  Var_08    C06   S03  C02  C01   175.22  30.0  2
 WTF  Var_09    H012  C01  C02  S03    58.97  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WTF  chir_01  C19  C18  N14  C20  negativ

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
 WTF  plan-1  S03   0.020
 WTF  plan-1  C06   0.020
 WTF  plan-1  C07   0.020
 WTF  plan-1  C08   0.020
 WTF  plan-1  C09   0.020
 WTF  plan-1  C10   0.020
 WTF  plan-1  C11   0.020
 WTF  plan-1  C12   0.020
 WTF  plan-1  H081  0.020
 WTF  plan-1  H091  0.020
 WTF  plan-1  H101  0.020
 WTF  plan-1  H111  0.020
 WTF  plan-2  N17   0.020
 WTF  plan-2  C21   0.020
 WTF  plan-2  N22   0.020
 WTF  plan-2  C23   0.020
 WTF  plan-2  C24   0.020
 WTF  plan-2  S25   0.020
 WTF  plan-2  C26   0.020
 WTF  plan-2  C27   0.020
 WTF  plan-2  F28   0.020
 WTF  plan-2  C29   0.020
 WTF  plan-2  C30   0.020
 WTF  plan-2  H261  0.020
 WTF  plan-2  H291  0.020
 WTF  plan-2  H301  0.020
 WTF  plan-3  C07   0.020
 WTF  plan-3  C12   0.020
 WTF  plan-3  O13   0.020
 WTF  plan-3  N14   0.020
 WTF  plan-3  C15   0.020
 WTF  plan-3  C19   0.020

