# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:22:32 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(c(Cl)c1)[S](=O)(=O)Nc2ccc(Sc3sc4ccc(Cl)cc4n3)c(Cl)c2
#
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
 Z27  Z27  2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide  ligand  43  33  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z27
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
 Z27  S1    S   S2    0   0.268  -4.5998   2.8732  -0.6028
 Z27  C2    C   CR5   0  -0.107  -3.3169   1.6858  -0.6252
 Z27  N3    N   N     0  -0.371  -3.6617   0.4625  -0.4599
 Z27  C4    C   CR56  0   0.368  -5.0231   0.3618  -0.3028
 Z27  C5    C   CR56  0  -0.246  -5.7232   1.5763  -0.3562
 Z27  C6    C   CR16  0  -0.271  -5.7152  -0.8321  -0.1093
 Z27  C7    C   CR6   0  -0.039  -7.0873  -0.7682   0.0232
 Z27  C8    C   CR16  0  -0.226  -7.7864   0.4393  -0.0305
 Z27  C9    C   CR16  0  -0.276  -7.1033   1.6266  -0.2220
 Z27  CL10  CL  CL    0  -0.120  -7.9788  -2.2343   0.2643
 Z27  S11   S   S2    0   0.156  -1.6841   2.2578  -0.8665
 Z27  C12   C   CR16  0  -0.286   0.5039  -1.0354  -1.5986
 Z27  C13   C   CR6   0   0.317   0.7350  -1.5553  -0.3288
 Z27  C14   C   CR16  0  -0.244   0.1940  -0.9286   0.7905
 Z27  C15   C   CR6   0   0.018  -0.5486   0.2274   0.6275
 Z27  CL16  CL  CL    0  -0.088  -1.2057   0.9810   2.0277
 Z27  C17   C   CR6   0  -0.114  -0.7911   0.7563  -0.6380
 Z27  C18   C   CR16  0  -0.223  -0.2651   0.1039  -1.7454
 Z27  S19   S   S     0   1.382   2.7969  -2.8133   0.8334
 Z27  O20   O   OS    0  -0.619   2.3001  -2.7635   2.1931
 Z27  O21   O   OS    0  -0.621   3.5833  -3.9456   0.3967
 Z27  C24   C   CR6   0  -0.138   3.6912  -1.2957   0.5561
 Z27  C25   C   CR16  0  -0.234   3.8220  -0.4079   1.6131
 Z27  C26   C   CR16  0  -0.249   4.5013   0.7865   1.4413
 Z27  C27   C   CR6   0  -0.188   5.0433   1.0931   0.2031
 Z27  C28   C   CT    0   1.063   5.8132   2.3676   0.0064
 Z27  F29   F   F     0  -0.306   7.1239   2.1679   0.1878
 Z27  F30   F   F     0  -0.301   5.6582   2.8569  -1.2263
 Z27  F31   F   F     0  -0.298   5.4354   3.3160   0.8643
 Z27  C32   C   CR16  0  -0.209   4.9185   0.2112  -0.8615
 Z27  C33   C   CR6   0  -0.008   4.2446  -0.9836  -0.6832
 Z27  CL34  CL  CL    0  -0.072   4.0976  -2.0388  -2.0349
 Z27  H6    H   HCR6  0   0.290  -5.1811  -1.7715  -0.0685
 Z27  H8    H   HCR6  0   0.288  -8.8620   0.4499   0.0764
 Z27  H9    H   HCR6  0   0.288  -7.6425   2.5628  -0.2640
 Z27  H12   H   HCR6  0   0.287   0.9217  -1.5179  -2.4722
 Z27  H14   H   HCR6  0   0.311   0.3291  -1.3386   1.7802
 Z27  H18   H   HCR6  0   0.294  -0.4488   0.4999  -2.7346
 Z27  HN22  H   HNC1  0   0.433   1.6725  -3.2215  -1.0720
 Z27  H25   H   HCR6  0   0.308   3.3945  -0.6400   2.5775
 Z27  H26   H   HCR6  0   0.296   4.5893   1.4616   2.2803
 Z27  H32   H   HCR6  0   0.311   5.3334   0.4405  -1.8334
 Z27  N22   N   NC1   0  -0.823   1.5020  -2.7269  -0.2034

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
 Z27  S1   C2    aromatic  1.748  0.020  1.748
 Z27  S1   C5    aromatic  1.733  0.020  1.733
 Z27  C2   N3    aromatic  1.282  0.020  1.282
 Z27  C2   S11   single    1.747  0.020  1.747
 Z27  N3   C4    aromatic  1.374  0.020  1.374
 Z27  C4   C5    aromatic  1.403  0.020  1.403
 Z27  C4   C6    aromatic  1.393  0.020  1.393
 Z27  C5   C9    aromatic  1.388  0.020  1.388
 Z27  C6   C7    aromatic  1.380  0.020  1.380
 Z27  C7   C8    aromatic  1.396  0.020  1.396
 Z27  C7   CL10  single    1.733  0.020  1.733
 Z27  C8   C9    aromatic  1.383  0.020  1.383
 Z27  S11  C17   single    1.762  0.020  1.762
 Z27  C12  C13   aromatic  1.391  0.020  1.391
 Z27  C12  C18   aromatic  1.382  0.020  1.382
 Z27  C13  C14   aromatic  1.392  0.020  1.392
 Z27  C13  N22   single    1.406  0.020  1.406
 Z27  C14  C15   aromatic  1.384  0.020  1.384
 Z27  C15  CL16  single    1.721  0.020  1.721
 Z27  C15  C17   aromatic  1.393  0.020  1.393
 Z27  C17  C18   aromatic  1.389  0.020  1.389
 Z27  S19  O20   double    1.449  0.020  1.449
 Z27  S19  O21   double    1.446  0.020  1.446
 Z27  S19  N22   single    1.661  0.020  1.661
 Z27  S19  C24   single    1.783  0.020  1.783
 Z27  C24  C25   aromatic  1.387  0.020  1.387
 Z27  C24  C33   aromatic  1.393  0.020  1.393
 Z27  C25  C26   aromatic  1.385  0.020  1.385
 Z27  C26  C27   aromatic  1.386  0.020  1.386
 Z27  C27  C28   single    1.502  0.020  1.502
 Z27  C27  C32   aromatic  1.388  0.020  1.388
 Z27  C28  F29   single    1.338  0.020  1.338
 Z27  C28  F30   single    1.335  0.020  1.335
 Z27  C28  F31   single    1.334  0.020  1.334
 Z27  C32  C33   aromatic  1.383  0.020  1.383
 Z27  C33  CL34  single    1.721  0.020  1.721
 Z27  C6   H6    single    0.930  0.020  1.080
 Z27  C8   H8    single    0.930  0.020  1.080
 Z27  C9   H9    single    0.930  0.020  1.080
 Z27  C12  H12   single    0.930  0.020  1.080
 Z27  C14  H14   single    0.930  0.020  1.080
 Z27  C18  H18   single    0.930  0.020  1.080
 Z27  N22  HN22  single    0.890  0.020  1.040
 Z27  C25  H25   single    0.930  0.020  1.080
 Z27  C26  H26   single    0.930  0.020  1.080
 Z27  C32  H32   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
 Z27  C5    S1   C2     88.24  3.000
 Z27  S11   C2   N3    125.58  3.000
 Z27  S11   C2   S1    117.73  3.000
 Z27  N3    C2   S1    116.69  3.000
 Z27  C4    N3   C2    110.57  3.000
 Z27  C6    C4   C5    119.94  3.000
 Z27  C6    C4   N3    124.80  3.000
 Z27  C5    C4   N3    115.25  3.000
 Z27  C9    C5   C4    121.60  3.000
 Z27  C9    C5   S1    129.15  3.000
 Z27  C4    C5   S1    109.25  3.000
 Z27  H6    C6   C7    121.85  3.000
 Z27  H6    C6   C4    120.28  3.000
 Z27  C7    C6   C4    117.87  3.000
 Z27  CL10  C7   C8    118.65  3.000
 Z27  CL10  C7   C6    119.06  3.000
 Z27  C8    C7   C6    122.29  3.000
 Z27  H8    C8   C9    119.79  3.000
 Z27  H8    C8   C7    120.19  3.000
 Z27  C9    C8   C7    120.02  3.000
 Z27  H9    C9   C8    120.15  3.000
 Z27  H9    C9   C5    121.58  3.000
 Z27  C8    C9   C5    118.27  3.000
 Z27  C17   S11  C2    100.18  3.000
 Z27  H12   C12  C18   119.78  3.000
 Z27  H12   C12  C13   120.40  3.000
 Z27  C18   C12  C13   119.81  3.000
 Z27  N22   C13  C14   121.02  3.000
 Z27  N22   C13  C12   118.91  3.000
 Z27  C14   C13  C12   120.06  3.000
 Z27  H14   C14  C15   119.50  3.000
 Z27  H14   C14  C13   121.16  3.000
 Z27  C15   C14  C13   119.34  3.000
 Z27  C17   C15  CL16  120.44  3.000
 Z27  C17   C15  C14   121.18  3.000
 Z27  CL16  C15  C14   118.36  3.000
 Z27  C18   C17  C15   118.70  3.000
 Z27  C18   C17  S11   119.27  3.000
 Z27  C15   C17  S11   121.98  3.000
 Z27  H18   C18  C17   119.55  3.000
 Z27  H18   C18  C12   119.56  3.000
 Z27  C17   C18  C12   120.88  3.000
 Z27  C24   S19  N22   104.46  3.000
 Z27  C24   S19  O21   110.29  3.000
 Z27  N22   S19  O21   106.03  3.000
 Z27  C24   S19  O20   106.78  3.000
 Z27  N22   S19  O20   108.47  3.000
 Z27  O21   S19  O20   119.79  3.000
 Z27  C33   C24  C25   119.83  3.000
 Z27  C33   C24  S19   121.90  3.000
 Z27  C25   C24  S19   118.27  3.000
 Z27  H25   C25  C26   119.35  3.000
 Z27  H25   C25  C24   120.38  3.000
 Z27  C26   C25  C24   120.26  3.000
 Z27  H26   C26  C27   121.58  3.000
 Z27  H26   C26  C25   118.85  3.000
 Z27  C27   C26  C25   119.57  3.000
 Z27  C32   C27  C28   119.00  3.000
 Z27  C32   C27  C26   120.63  3.000
 Z27  C28   C27  C26   120.34  3.000
 Z27  F31   C28  F30   107.48  3.000
 Z27  F31   C28  F29   107.24  3.000
 Z27  F30   C28  F29   107.07  3.000
 Z27  F31   C28  C27   111.96  3.000
 Z27  F30   C28  C27   111.86  3.000
 Z27  F29   C28  C27   110.96  3.000
 Z27  H32   C32  C33   119.07  3.000
 Z27  H32   C32  C27   121.34  3.000
 Z27  C33   C32  C27   119.58  3.000
 Z27  CL34  C33  C32   118.03  3.000
 Z27  CL34  C33  C24   121.84  3.000
 Z27  C32   C33  C24   120.13  3.000
 Z27  HN22  N22  S19   112.23  3.000
 Z27  HN22  N22  C13   114.94  3.000
 Z27  S19   N22  C13   121.62  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
 Z27  CONST_01  C4    N3   C2   S1      0.00   0.0  0
 Z27  CONST_02  N3    C4   C5   S1      0.00   0.0  0
 Z27  CONST_03  C6    C4   C5   S1    180.00   0.0  0
 Z27  CONST_04  C8    C9   C5   S1    180.00   0.0  0
 Z27  CONST_05  C4    C5   S1   C2      0.00   0.0  0
 Z27  CONST_06  C9    C5   S1   C2    180.00   0.0  0
 Z27  CONST_07  C5    C4   N3   C2      0.00   0.0  0
 Z27  CONST_08  C6    C4   N3   C2    180.00   0.0  0
 Z27  CONST_09  C5    S1   C2   N3      0.00   0.0  0
 Z27  CONST_10  C9    C5   C4   N3    180.00   0.0  0
 Z27  CONST_11  C7    C6   C4   N3    180.00   0.0  0
 Z27  CONST_12  C8    C9   C5   C4      0.00   0.0  0
 Z27  CONST_13  C8    C7   C6   C4      0.00   0.0  0
 Z27  CONST_14  C7    C6   C4   C5      0.00   0.0  0
 Z27  CONST_15  C7    C8   C9   C5      0.00   0.0  0
 Z27  CONST_16  C9    C5   C4   C6      0.00   0.0  0
 Z27  CONST_17  C9    C8   C7   C6      0.00   0.0  0
 Z27  CONST_18  C15   C14  C13  C12     0.00   0.0  0
 Z27  CONST_19  C15   C17  C18  C12     0.00   0.0  0
 Z27  CONST_20  C17   C18  C12  C13     0.00   0.0  0
 Z27  CONST_21  C17   C15  C14  C13     0.00   0.0  0
 Z27  CONST_22  C18   C12  C13  C14     0.00   0.0  0
 Z27  CONST_23  C18   C17  C15  C14     0.00   0.0  0
 Z27  CONST_24  C27   C26  C25  C24     0.00   0.0  0
 Z27  CONST_25  C27   C32  C33  C24     0.00   0.0  0
 Z27  CONST_26  C32   C33  C24  C25     0.00   0.0  0
 Z27  CONST_27  C32   C27  C26  C25     0.00   0.0  0
 Z27  CONST_28  C33   C24  C25  C26     0.00   0.0  0
 Z27  CONST_29  C33   C32  C27  C26     0.00   0.0  0
 Z27  CONST_30  S11   C2   N3   C4    180.00   0.0  0
 Z27  CONST_31  CL10  C7   C6   C4    180.00   0.0  0
 Z27  CONST_32  S11   C2   S1   C5    180.00   0.0  0
 Z27  CONST_33  CL10  C7   C8   C9    180.00   0.0  0
 Z27  CONST_34  C14   C15  C17  S11   180.00   0.0  0
 Z27  CONST_35  C12   C18  C17  S11   180.00   0.0  0
 Z27  CONST_36  CL16  C15  C14  C13   180.00   0.0  0
 Z27  CONST_37  N22   C13  C14  C15   180.00   0.0  0
 Z27  CONST_38  C18   C17  C15  CL16  180.00   0.0  0
 Z27  CONST_39  N22   C13  C12  C18   180.00   0.0  0
 Z27  CONST_40  C26   C25  C24  S19   180.00   0.0  0
 Z27  CONST_41  C32   C33  C24  S19   180.00   0.0  0
 Z27  CONST_42  CL34  C33  C24  C25   180.00   0.0  0
 Z27  CONST_43  C28   C27  C26  C25   180.00   0.0  0
 Z27  CONST_44  CL34  C33  C32  C27   180.00   0.0  0
 Z27  CONST_45  C33   C32  C27  C28   180.00   0.0  0
 Z27  CONST_46  H9    C9   C5   S1      0.00   0.0  0
 Z27  CONST_47  H6    C6   C4   N3      0.00   0.0  0
 Z27  CONST_48  H8    C8   C9   C5    180.00   0.0  0
 Z27  CONST_49  H14   C14  C13  C12   180.00   0.0  0
 Z27  CONST_50  H18   C18  C12  C13   180.00   0.0  0
 Z27  CONST_51  H12   C12  C13  C14   180.00   0.0  0
 Z27  CONST_52  H26   C26  C25  C24   180.00   0.0  0
 Z27  CONST_53  H32   C32  C33  C24   180.00   0.0  0
 Z27  CONST_54  H25   C25  C26  C27   180.00   0.0  0
 Z27  CONST_57  HN22  N22  C13  C12     0.00   0.0  0
 Z27  Var_01    C15   C17  S11  C2    -77.50  30.0  2
 Z27  Var_02    C24   S19  N22  C13   -45.26  30.0  2
 Z27  Var_03    C25   C24  S19  O20     3.01  30.0  2
 Z27  Var_04    F29   C28  C27  C26    93.43  30.0  2

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
 Z27  plan-1  S11   0.020
 Z27  plan-1  C12   0.020
 Z27  plan-1  C13   0.020
 Z27  plan-1  C14   0.020
 Z27  plan-1  C15   0.020
 Z27  plan-1  CL16  0.020
 Z27  plan-1  C17   0.020
 Z27  plan-1  C18   0.020
 Z27  plan-1  H12   0.020
 Z27  plan-1  H14   0.020
 Z27  plan-1  H18   0.020
 Z27  plan-1  N22   0.020
 Z27  plan-2  S19   0.020
 Z27  plan-2  C24   0.020
 Z27  plan-2  C25   0.020
 Z27  plan-2  C26   0.020
 Z27  plan-2  C27   0.020
 Z27  plan-2  C28   0.020
 Z27  plan-2  C32   0.020
 Z27  plan-2  C33   0.020
 Z27  plan-2  CL34  0.020
 Z27  plan-2  H25   0.020
 Z27  plan-2  H26   0.020
 Z27  plan-2  H32   0.020
 Z27  plan-3  S1    0.020
 Z27  plan-3  C2    0.020
 Z27  plan-3  N3    0.020
 Z27  plan-3  C4    0.020
 Z27  plan-3  C5    0.020
 Z27  plan-3  C6    0.020
 Z27  plan-3  C7    0.020
 Z27  plan-3  C8    0.020
 Z27  plan-3  C9    0.020
 Z27  plan-3  CL10  0.020
 Z27  plan-3  S11   0.020
 Z27  plan-3  H6    0.020
 Z27  plan-3  H8    0.020
 Z27  plan-3  H9    0.020
 Z27  plan-4  C13   0.020
 Z27  plan-4  S19   0.020
 Z27  plan-4  HN22  0.020
 Z27  plan-4  N22   0.020

