# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 00:04:54 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: ~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3Cl)c(n2)c4cccc(Cl)c4)cc1
#
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
 8YB  8YB  ~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide  ligand  56  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8YB
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
 8YB  C1   C   CH3   0  -0.672   9.5724   2.4689   0.3721
 8YB  C2   C   CH2   0  -0.589   8.2813   1.6983   0.1574
 8YB  O4   O   OS    0  -0.672   9.3872  -0.3276  -1.1379
 8YB  O5   O   OS    0  -0.672   9.1370  -0.4993   1.3575
 8YB  C7   C   CR16  0  -0.217   6.2528  -1.1197   0.9832
 8YB  C8   C   CR16  0  -0.275   4.9852  -1.6513   0.8140
 8YB  C9   C   CR6   0   0.156   4.4552  -1.8362  -0.4593
 8YB  C10  C   CR16  0  -0.287   5.2147  -1.4827  -1.5696
 8YB  C11  C   CR16  0  -0.217   6.4858  -0.9522  -1.4190
 8YB  C12  C   CH2   0  -0.705   3.0728  -2.3903  -0.6243
 8YB  C13  C   C     0   0.591   2.0266  -1.3029  -0.5797
 8YB  C16  C   CR5   0   0.323  -0.3497  -0.9456  -0.3627
 8YB  C19  C   CR5   0  -0.420  -1.9912   0.8086  -0.2952
 8YB  C21  C   C     0   0.394  -2.6081   2.1257  -0.2327
 8YB  C24  C   CR16  0  -0.268  -4.1413   1.7410   1.6856
 8YB  C27  C   CR16  0  -0.198  -6.2300   3.0580   0.4247
 8YB  C30  C   CR6   0   0.007  -3.8883  -0.8690  -0.0299
 8YB  C31  C   CR16  0  -0.274  -4.8709  -0.3536  -0.8700
 8YB  C32  C   CR16  0  -0.233  -6.1955  -0.7196  -0.6946
 8YB  C33  C   CR16  0  -0.215  -6.5560  -1.6060   0.3091
 8YB  C34  C   CR6   0  -0.022  -5.5642  -2.1327   1.1223
 8YB  C35  C   CR16  0  -0.238  -4.2350  -1.7846   0.9604
 8YB  S3   S   S     0   1.208   8.6027  -0.0622   0.0678
 8YB  C6   C   CR6   0  -0.190   6.9913  -0.7715  -0.1393
 8YB  O14  O   O     0  -0.426   2.2617  -0.1196  -0.6956
 8YB  N15  N   NH1   0  -0.701   0.7470  -1.7542  -0.4146
 8YB  N17  N   N     0  -0.433  -1.5394  -1.4473  -0.1932
 8YB  C18  C   CR5   0   0.389  -2.4805  -0.4708  -0.1679
 8YB  S20  S   S2    0   0.292  -0.2677   0.7650  -0.5146
 8YB  O22  O   O     0  -0.380  -2.0073   3.1041  -0.6329
 8YB  C23  C   CR6   0  -0.015  -3.9491   2.2556   0.4063
 8YB  C25  C   CR16  0  -0.222  -5.3548   1.8867   2.3356
 8YB  C26  C   CR16  0  -0.257  -6.3995   2.5424   1.7009
 8YB  C28  C   CR6   0  -0.078  -5.0051   2.9220  -0.2073
 8YB  CL2  CL  CL    0  -0.116  -4.8474   3.5107  -1.8286
 8YB  CL3  CL  CL    0  -0.127  -5.9971  -3.2516   2.3736
 8YB  H1   H   HCH3  0   0.250  10.0585   2.1876   1.3044
 8YB  H2   H   HCH3  0   0.250  10.2704   2.3210  -0.4498
 8YB  H3   H   HCH3  0   0.267   9.3404   3.5314   0.4244
 8YB  H4   H   HCH2  0   0.299   7.5754   1.8477   0.9752
 8YB  H5   H   HCH2  0   0.300   7.7913   1.9773  -0.7762
 8YB  H6   H   HCR6  0   0.285   6.6523  -0.9847   1.9791
 8YB  H7   H   HCR6  0   0.271   4.4074  -1.9289   1.6867
 8YB  H8   H   HCR6  0   0.271   4.8169  -1.6312  -2.5653
 8YB  H9   H   HCR6  0   0.285   7.0680  -0.6914  -2.2925
 8YB  H10  H   HCH2  0   0.328   2.9722  -2.9050  -1.5848
 8YB  H11  H   HCH2  0   0.313   2.8567  -3.1349   0.1451
 8YB  H13  H   HCR6  0   0.284  -7.0467   3.5571  -0.0783
 8YB  H14  H   HCR6  0   0.262  -4.6048   0.3184  -1.6757
 8YB  H15  H   HCR6  0   0.271  -6.9568  -0.3159  -1.3482
 8YB  H16  H   HCR6  0   0.283  -7.5904  -1.8889   0.4491
 8YB  H17  H   HCR6  0   0.279  -3.4767  -2.1991   1.6112
 8YB  H18  H   HNH1  0   0.439   0.5693  -2.7450  -0.3137
 8YB  H19  H   HCR6  0   0.268  -5.4873   1.4838   3.3301
 8YB  H20  H   HCR6  0   0.274  -7.3564   2.6509   2.1934
 8YB  H12  H   HCR6  0   0.278  -3.3281   1.2219   2.1761

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
 8YB  CL3  C34  single    1.734  0.020  1.734
 8YB  C33  C34  aromatic  1.387  0.020  1.387
 8YB  C33  C32  aromatic  1.387  0.020  1.387
 8YB  C34  C35  aromatic  1.383  0.020  1.383
 8YB  C26  C25  aromatic  1.387  0.020  1.387
 8YB  C26  C27  aromatic  1.387  0.020  1.387
 8YB  C25  C24  aromatic  1.384  0.020  1.384
 8YB  C32  C31  aromatic  1.385  0.020  1.385
 8YB  C27  C28  aromatic  1.385  0.020  1.385
 8YB  C35  C30  aromatic  1.393  0.020  1.393
 8YB  O4   S3   double    1.463  0.020  1.463
 8YB  C1   C2   single    1.519  0.020  1.519
 8YB  C24  C23  aromatic  1.392  0.020  1.392
 8YB  C2   S3   single    1.792  0.020  1.792
 8YB  C31  C30  aromatic  1.392  0.020  1.392
 8YB  C30  C18  single    1.470  0.020  1.470
 8YB  C28  C23  aromatic  1.391  0.020  1.391
 8YB  C28  CL2  single    1.732  0.020  1.732
 8YB  S3   O5   double    1.463  0.020  1.463
 8YB  S3   C6   single    1.773  0.020  1.773
 8YB  C23  C21  single    1.491  0.020  1.491
 8YB  C11  C6   aromatic  1.388  0.020  1.388
 8YB  C11  C10  aromatic  1.386  0.020  1.386
 8YB  C18  N17  aromatic  1.356  0.020  1.356
 8YB  C18  C19  aromatic  1.376  0.020  1.376
 8YB  C6   C7   aromatic  1.388  0.020  1.388
 8YB  N17  C16  aromatic  1.302  0.020  1.302
 8YB  C21  C19  single    1.456  0.020  1.456
 8YB  C21  O22  double    1.216  0.020  1.216
 8YB  C10  C9   aromatic  1.391  0.020  1.391
 8YB  C19  S20  aromatic  1.738  0.020  1.738
 8YB  C16  N15  single    1.364  0.020  1.364
 8YB  C16  S20  aromatic  1.719  0.020  1.719
 8YB  C7   C8   aromatic  1.385  0.020  1.385
 8YB  N15  C13  single    1.367  0.020  1.367
 8YB  C9   C8   aromatic  1.392  0.020  1.392
 8YB  C9   C12  single    1.498  0.020  1.498
 8YB  C13  C12  single    1.510  0.020  1.510
 8YB  C13  O14  double    1.212  0.020  1.212
 8YB  C1   H1   single    0.970  0.020  1.090
 8YB  C1   H2   single    0.970  0.020  1.090
 8YB  C1   H3   single    0.970  0.020  1.090
 8YB  C2   H4   single    0.970  0.020  1.090
 8YB  C2   H5   single    0.970  0.020  1.090
 8YB  C7   H6   single    0.930  0.020  1.080
 8YB  C8   H7   single    0.930  0.020  1.080
 8YB  C10  H8   single    0.930  0.020  1.080
 8YB  C11  H9   single    0.930  0.020  1.080
 8YB  C12  H10  single    0.970  0.020  1.090
 8YB  C12  H11  single    0.970  0.020  1.090
 8YB  C24  H12  single    0.930  0.020  1.080
 8YB  C27  H13  single    0.930  0.020  1.080
 8YB  C31  H14  single    0.930  0.020  1.080
 8YB  C32  H15  single    0.930  0.020  1.080
 8YB  C33  H16  single    0.930  0.020  1.080
 8YB  C35  H17  single    0.930  0.020  1.080
 8YB  N15  H18  single    0.860  0.020  1.020
 8YB  C25  H19  single    0.930  0.020  1.080
 8YB  C26  H20  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
 8YB  H3   C1   H2   107.79  3.000
 8YB  H3   C1   H1   107.84  3.000
 8YB  H2   C1   H1   108.98  3.000
 8YB  H3   C1   C2   108.71  3.000
 8YB  H2   C1   C2   111.68  3.000
 8YB  H1   C1   C2   111.69  3.000
 8YB  H5   C2   H4   108.42  3.000
 8YB  H5   C2   S3   106.80  3.000
 8YB  H4   C2   S3   106.75  3.000
 8YB  H5   C2   C1   111.91  3.000
 8YB  H4   C2   C1   112.01  3.000
 8YB  S3   C2   C1   110.68  3.000
 8YB  H6   C7   C6   121.12  3.000
 8YB  H6   C7   C8   119.90  3.000
 8YB  C6   C7   C8   118.98  3.000
 8YB  H7   C8   C9   120.01  3.000
 8YB  H7   C8   C7   119.23  3.000
 8YB  C9   C8   C7   120.75  3.000
 8YB  C12  C9   C10  120.65  3.000
 8YB  C12  C9   C8   120.08  3.000
 8YB  C10  C9   C8   119.26  3.000
 8YB  H8   C10  C11  119.31  3.000
 8YB  H8   C10  C9   119.92  3.000
 8YB  C11  C10  C9   120.76  3.000
 8YB  H9   C11  C6   121.15  3.000
 8YB  H9   C11  C10  119.88  3.000
 8YB  C6   C11  C10  118.96  3.000
 8YB  H11  C12  H10  106.22  3.000
 8YB  H11  C12  C13  109.46  3.000
 8YB  H10  C12  C13  107.52  3.000
 8YB  H11  C12  C9   110.92  3.000
 8YB  H10  C12  C9   110.82  3.000
 8YB  C13  C12  C9   111.70  3.000
 8YB  N15  C13  O14  121.03  3.000
 8YB  O14  C13  C12  124.47  3.000
 8YB  N15  C13  C12  114.49  3.000
 8YB  S20  C16  N17  116.00  3.000
 8YB  S20  C16  N15  123.25  3.000
 8YB  N17  C16  N15  120.75  3.000
 8YB  S20  C19  C18  109.95  3.000
 8YB  S20  C19  C21  116.64  3.000
 8YB  C18  C19  C21  133.37  3.000
 8YB  C23  C21  O22  121.02  3.000
 8YB  O22  C21  C19  120.30  3.000
 8YB  C23  C21  C19  118.58  3.000
 8YB  H12  C24  C25  119.76  3.000
 8YB  H12  C24  C23  119.34  3.000
 8YB  C25  C24  C23  120.90  3.000
 8YB  H13  C27  C28  120.07  3.000
 8YB  H13  C27  C26  120.49  3.000
 8YB  C28  C27  C26  119.44  3.000
 8YB  C18  C30  C35  118.91  3.000
 8YB  C18  C30  C31  121.28  3.000
 8YB  C35  C30  C31  119.81  3.000
 8YB  H14  C31  C32  119.56  3.000
 8YB  H14  C31  C30  120.38  3.000
 8YB  C32  C31  C30  120.05  3.000
 8YB  H15  C32  C33  119.54  3.000
 8YB  H15  C32  C31  119.86  3.000
 8YB  C33  C32  C31  120.60  3.000
 8YB  H16  C33  C34  120.59  3.000
 8YB  H16  C33  C32  120.63  3.000
 8YB  C34  C33  C32  118.77  3.000
 8YB  CL3  C34  C35  119.13  3.000
 8YB  C35  C34  C33  121.54  3.000
 8YB  CL3  C34  C33  119.33  3.000
 8YB  H17  C35  C34  120.44  3.000
 8YB  H17  C35  C30  120.35  3.000
 8YB  C34  C35  C30  119.19  3.000
 8YB  C6   S3   O5   108.39  3.000
 8YB  C6   S3   O4   108.58  3.000
 8YB  O5   S3   O4   118.47  3.000
 8YB  C6   S3   C2   103.65  3.000
 8YB  O5   S3   C2   108.36  3.000
 8YB  O4   S3   C2   108.40  3.000
 8YB  S3   C6   C11  119.40  3.000
 8YB  C11  C6   C7   121.28  3.000
 8YB  S3   C6   C7   119.31  3.000
 8YB  H18  N15  C16  115.83  3.000
 8YB  H18  N15  C13  119.99  3.000
 8YB  C16  N15  C13  124.18  3.000
 8YB  C18  N17  C16  111.03  3.000
 8YB  N17  C18  C30  118.12  3.000
 8YB  N17  C18  C19  114.90  3.000
 8YB  C30  C18  C19  126.97  3.000
 8YB  C19  S20  C16   88.08  3.000
 8YB  C28  C23  C24  118.52  3.000
 8YB  C28  C23  C21  122.37  3.000
 8YB  C24  C23  C21  119.06  3.000
 8YB  H19  C25  C26  120.32  3.000
 8YB  H19  C25  C24  120.01  3.000
 8YB  C26  C25  C24  119.67  3.000
 8YB  H20  C26  C25  120.35  3.000
 8YB  H20  C26  C27  119.33  3.000
 8YB  C25  C26  C27  120.32  3.000
 8YB  CL2  C28  C23  120.43  3.000
 8YB  CL2  C28  C27  118.31  3.000
 8YB  C23  C28  C27  121.13  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
 8YB  CONST_01  C10  C11  C6   C7      0.00   0.0  0
 8YB  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 8YB  CONST_03  C11  C6   C7   C8      0.00   0.0  0
 8YB  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 8YB  CONST_05  C6   C11  C10  C9      0.00   0.0  0
 8YB  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 8YB  CONST_07  C30  C18  N17  C16   180.00   0.0  0
 8YB  CONST_08  C19  C18  N17  C16     0.00   0.0  0
 8YB  CONST_09  C18  C19  S20  C16     0.00   0.0  0
 8YB  CONST_12  N17  C16  S20  C19     0.00   0.0  0
 8YB  CONST_13  C27  C26  C25  C24     0.00   0.0  0
 8YB  CONST_14  C27  C28  C23  C24     0.00   0.0  0
 8YB  CONST_15  C33  C34  C35  C30     0.00   0.0  0
 8YB  CONST_16  C33  C32  C31  C30     0.00   0.0  0
 8YB  CONST_17  S20  C19  C18  C30   180.00   0.0  0
 8YB  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 8YB  CONST_19  C34  C35  C30  C31     0.00   0.0  0
 8YB  CONST_21  C35  C34  C33  C32     0.00   0.0  0
 8YB  CONST_22  C35  C30  C31  C32     0.00   0.0  0
 8YB  CONST_23  C18  C30  C31  C32   180.00   0.0  0
 8YB  CONST_24  C18  C30  C35  C34   180.00   0.0  0
 8YB  CONST_26  S20  C19  C18  N17     0.00   0.0  0
 8YB  CONST_27  S20  C16  N17  C18     0.00   0.0  0
 8YB  CONST_28  C26  C25  C24  C23     0.00   0.0  0
 8YB  CONST_29  C26  C27  C28  C23     0.00   0.0  0
 8YB  CONST_30  C28  C27  C26  C25     0.00   0.0  0
 8YB  CONST_31  C28  C23  C24  C25     0.00   0.0  0
 8YB  CONST_32  C12  C9   C8   C7    180.00   0.0  0
 8YB  CONST_33  S3   C6   C7   C8    180.00   0.0  0
 8YB  CONST_34  S3   C6   C11  C10   180.00   0.0  0
 8YB  CONST_35  C12  C9   C10  C11   180.00   0.0  0
 8YB  CONST_36  C21  C19  S20  C16   180.00   0.0  0
 8YB  CONST_37  N15  C16  S20  C19   180.00   0.0  0
 8YB  CONST_38  C25  C24  C23  C21   180.00   0.0  0
 8YB  CONST_39  C27  C28  C23  C21   180.00   0.0  0
 8YB  CONST_40  C30  C18  C19  C21     0.00   0.0  0
 8YB  CONST_41  N17  C18  C19  C21   180.00   0.0  0
 8YB  CONST_42  CL2  C28  C23  C24   180.00   0.0  0
 8YB  CONST_43  CL3  C34  C35  C30   180.00   0.0  0
 8YB  CONST_44  CL3  C34  C33  C32   180.00   0.0  0
 8YB  CONST_45  C18  N17  C16  N15   180.00   0.0  0
 8YB  CONST_46  CL2  C28  C27  C26   180.00   0.0  0
 8YB  CONST_47  H9   C11  C6   C7    180.00   0.0  0
 8YB  CONST_48  H8   C10  C9   C8    180.00   0.0  0
 8YB  CONST_49  H6   C7   C8   C9    180.00   0.0  0
 8YB  CONST_50  H7   C8   C9   C10   180.00   0.0  0
 8YB  CONST_51  H20  C26  C25  C24   180.00   0.0  0
 8YB  CONST_52  H19  C25  C26  C27   180.00   0.0  0
 8YB  CONST_53  H15  C32  C31  C30   180.00   0.0  0
 8YB  CONST_54  H16  C33  C32  C31   180.00   0.0  0
 8YB  CONST_55  H17  C35  C30  C31   180.00   0.0  0
 8YB  CONST_56  H14  C31  C32  C33   180.00   0.0  0
 8YB  CONST_57  H13  C27  C28  C23   180.00   0.0  0
 8YB  CONST_58  H12  C24  C25  C26   180.00   0.0  0
 8YB  CONST_59  N17  C16  N15  C13   180.00   0.0  0
 8YB  CONST_60  S20  C16  N15  C13     0.00   0.0  0
 8YB  CONST_61  H18  N15  C16  N17     0.00   0.0  0
 8YB  CONST_62  C16  N15  C13  C12   180.00   0.0  0
 8YB  CONST_63  O14  C13  N15  C16     0.00   0.0  0
 8YB  Var_01    C24  C23  C21  C19    52.36  30.0  2
 8YB  Var_02    C23  C21  C19  C18    18.04  30.0  2
 8YB  Var_03    C11  C6   S3   C2     89.52  30.0  2
 8YB  Var_04    C13  C12  C9   C8     86.86  30.0  2
 8YB  Var_05    C6   S3   C2   C1    178.60  30.0  3
 8YB  Var_06    N15  C13  C12  C9   -165.66  30.0  2
 8YB  Var_07    H1   C1   C2   S3    -60.98  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
 8YB  plan-1  C16  0.020
 8YB  plan-1  C19  0.020
 8YB  plan-1  C21  0.020
 8YB  plan-1  C30  0.020
 8YB  plan-1  N15  0.020
 8YB  plan-1  N17  0.020
 8YB  plan-1  C18  0.020
 8YB  plan-1  S20  0.020
 8YB  plan-2  C7   0.020
 8YB  plan-2  C8   0.020
 8YB  plan-2  C9   0.020
 8YB  plan-2  C10  0.020
 8YB  plan-2  C11  0.020
 8YB  plan-2  C12  0.020
 8YB  plan-2  S3   0.020
 8YB  plan-2  C6   0.020
 8YB  plan-2  H6   0.020
 8YB  plan-2  H7   0.020
 8YB  plan-2  H8   0.020
 8YB  plan-2  H9   0.020
 8YB  plan-3  C30  0.020
 8YB  plan-3  C31  0.020
 8YB  plan-3  C32  0.020
 8YB  plan-3  C33  0.020
 8YB  plan-3  C34  0.020
 8YB  plan-3  C35  0.020
 8YB  plan-3  C18  0.020
 8YB  plan-3  CL3  0.020
 8YB  plan-3  H14  0.020
 8YB  plan-3  H15  0.020
 8YB  plan-3  H16  0.020
 8YB  plan-3  H17  0.020
 8YB  plan-4  C21  0.020
 8YB  plan-4  C24  0.020
 8YB  plan-4  C27  0.020
 8YB  plan-4  C23  0.020
 8YB  plan-4  C25  0.020
 8YB  plan-4  C26  0.020
 8YB  plan-4  C28  0.020
 8YB  plan-4  CL2  0.020
 8YB  plan-4  H13  0.020
 8YB  plan-4  H19  0.020
 8YB  plan-4  H20  0.020
 8YB  plan-4  H12  0.020
 8YB  plan-5  C12  0.020
 8YB  plan-5  C13  0.020
 8YB  plan-5  C16  0.020
 8YB  plan-5  O14  0.020
 8YB  plan-5  N15  0.020
 8YB  plan-5  H18  0.020
 8YB  plan-6  C19  0.020
 8YB  plan-6  C21  0.020
 8YB  plan-6  O22  0.020
 8YB  plan-6  C23  0.020

