# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:52:54 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)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
 EF5  EF5  2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide  ligand  56  34  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EF5
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
 EF5  C1   C  CR5   0   0.386   3.2630   0.5468   0.1266
 EF5  C3   C  CR5   0   0.320   1.1097   0.9629   0.2058
 EF5  C11  C  CR16  0  -0.287  -4.4768   1.3520   1.3378
 EF5  C12  C  CR16  0  -0.216  -5.7428   0.8109   1.1763
 EF5  C13  C  CR6   0  -0.190  -6.2544   0.6705  -0.1055
 EF5  C14  C  CR16  0  -0.220  -5.5276   1.0687  -1.2194
 EF5  C15  C  CR16  0  -0.275  -4.2658   1.6089  -1.0393
 EF5  C19  C  C     0   0.381   3.4409  -1.9659  -0.5548
 EF5  C20  C  CR6   0  -0.054   4.8155  -2.2427  -0.0694
 EF5  C22  C  CR6   0   0.006   4.6663   0.9748   0.2133
 EF5  C23  C  CR16  0  -0.279   5.5726   0.6719  -0.8002
 EF5  C24  C  CR16  0  -0.226   6.9015   1.0466  -0.6843
 EF5  C25  C  CR16  0  -0.256   7.3356   1.7325   0.4421
 EF5  C26  C  CR16  0  -0.241   6.4310   2.0589   1.4447
 EF5  C27  C  CR16  0  -0.279   5.0998   1.6912   1.3272
 EF5  C28  C  CR16  0  -0.272   5.6989  -2.9239  -0.9040
 EF5  C29  C  CR16  0  -0.244   6.9900  -3.1904  -0.4780
 EF5  C30  C  CR16  0  -0.248   7.3944  -2.8087   0.7953
 EF5  N2   N  N     0  -0.435   2.2956   1.4669   0.3839
 EF5  S4   S  S2    0   0.282   1.0587  -0.6800  -0.2973
 EF5  C5   C  CR5   0  -0.427   2.7950  -0.6981  -0.2240
 EF5  N6   N  NH1   0  -0.701  -0.0096   1.7211   0.3985
 EF5  C7   C  C     0   0.588  -1.2844   1.2755   0.1923
 EF5  O8   O  O     0  -0.428  -1.5007   0.1336  -0.1519
 EF5  C9   C  CH2   0  -0.702  -2.3532   2.3193   0.4149
 EF5  C10  C  CR6   0   0.157  -3.7290   1.7543   0.2365
 EF5  O17  O  OS    0  -0.672  -8.6411   0.1705   0.8869
 EF5  O18  O  OS    0  -0.672  -8.4030   0.4216  -1.6026
 EF5  O21  O  O     0  -0.403   2.8294  -2.7958  -1.2069
 EF5  C31  C  CR16  0  -0.228   6.5051  -2.1614   1.6428
 EF5  C32  C  CR16  0  -0.260   5.2212  -1.8718   1.2100
 EF5  C33  C  CH2   0  -0.589  -7.5206  -1.8034  -0.4760
 EF5  C34  C  CH3   0  -0.672  -8.8059  -2.5794  -0.7061
 EF5  H1   H  HCR6  0   0.271  -4.0737   1.4682   2.3358
 EF5  H2   H  HCR6  0   0.285  -6.3151   0.5111   2.0439
 EF5  H3   H  HCR6  0   0.285  -5.9325   0.9648  -2.2169
 EF5  H4   H  HCR6  0   0.270  -3.6985   1.9267  -1.9049
 EF5  H5   H  HCR6  0   0.257   5.2369   0.1541  -1.6893
 EF5  H6   H  HCR6  0   0.256   7.5985   0.8054  -1.4758
 EF5  H7   H  HCR6  0   0.259   8.3749   2.0199   0.5354
 EF5  H8   H  HCR6  0   0.258   6.7639   2.5993   2.3212
 EF5  H9   H  HCR6  0   0.254   4.3986   1.9378   2.1143
 EF5  H10  H  HCR6  0   0.262   5.3860  -3.2203  -1.8970
 EF5  H11  H  HCR6  0   0.261   7.6811  -3.6987  -1.1375
 EF5  H12  H  HCR6  0   0.262   8.4025  -3.0206   1.1274
 EF5  H13  H  HNH1  0   0.438   0.1515   2.6789   0.6812
 EF5  H14  H  HCH2  0   0.319  -2.2299   2.7425   1.4152
 EF5  H15  H  HCH2  0   0.322  -2.1766   3.1387  -0.2883
 EF5  H16  H  HCR6  0   0.259   6.8123  -1.8759   2.6400
 EF5  H17  H  HCR6  0   0.267   4.5332  -1.3675   1.8760
 EF5  H18  H  HCH2  0   0.299  -6.8192  -1.9204  -1.3030
 EF5  H19  H  HCH2  0   0.299  -7.0213  -2.1065   0.4451
 EF5  H20  H  HCH3  0   0.250  -9.5008  -2.4608   0.1231
 EF5  H21  H  HCH3  0   0.250  -9.2994  -2.2764  -1.6276
 EF5  H22  H  HCH3  0   0.267  -8.5645  -3.6376  -0.7899
 EF5  S16  S  S     0   1.208  -7.8586  -0.0497  -0.3293

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
 EF5  O18  S16  double    1.463  0.020  1.463
 EF5  O17  S16  double    1.463  0.020  1.463
 EF5  S16  C33  single    1.792  0.020  1.792
 EF5  S16  C13  single    1.773  0.020  1.773
 EF5  C33  C34  single    1.519  0.020  1.519
 EF5  C13  C14  aromatic  1.388  0.020  1.388
 EF5  C13  C12  aromatic  1.387  0.020  1.387
 EF5  C14  C15  aromatic  1.384  0.020  1.384
 EF5  C12  C11  aromatic  1.386  0.020  1.386
 EF5  C15  C10  aromatic  1.392  0.020  1.392
 EF5  C11  C10  aromatic  1.391  0.020  1.391
 EF5  C10  C9   single    1.498  0.020  1.498
 EF5  C9   C7   single    1.510  0.020  1.510
 EF5  C24  C23  aromatic  1.386  0.020  1.386
 EF5  C24  C25  aromatic  1.388  0.020  1.388
 EF5  C7   N6   single    1.366  0.020  1.366
 EF5  C7   O8   double    1.212  0.020  1.212
 EF5  C23  C22  aromatic  1.393  0.020  1.393
 EF5  N6   C3   single    1.366  0.020  1.366
 EF5  N2   C3   aromatic  1.301  0.020  1.301
 EF5  N2   C1   aromatic  1.360  0.020  1.360
 EF5  C3   S4   aromatic  1.719  0.020  1.719
 EF5  C31  C32  aromatic  1.385  0.020  1.385
 EF5  C31  C30  aromatic  1.389  0.020  1.389
 EF5  C25  C26  aromatic  1.389  0.020  1.389
 EF5  C32  C20  aromatic  1.392  0.020  1.392
 EF5  C22  C1   single    1.470  0.020  1.470
 EF5  C22  C27  aromatic  1.394  0.020  1.394
 EF5  C1   C5   aromatic  1.375  0.020  1.375
 EF5  S4   C5   aromatic  1.738  0.020  1.738
 EF5  C5   C19  single    1.461  0.020  1.461
 EF5  C30  C29  aromatic  1.389  0.020  1.389
 EF5  C26  C27  aromatic  1.386  0.020  1.386
 EF5  C20  C19  single    1.484  0.020  1.484
 EF5  C20  C28  aromatic  1.393  0.020  1.393
 EF5  C19  O21  double    1.220  0.020  1.220
 EF5  C29  C28  aromatic  1.385  0.020  1.385
 EF5  C11  H1   single    0.930  0.020  1.080
 EF5  C12  H2   single    0.930  0.020  1.080
 EF5  C14  H3   single    0.930  0.020  1.080
 EF5  C15  H4   single    0.930  0.020  1.080
 EF5  C23  H5   single    0.930  0.020  1.080
 EF5  C24  H6   single    0.930  0.020  1.080
 EF5  C25  H7   single    0.930  0.020  1.080
 EF5  C26  H8   single    0.930  0.020  1.080
 EF5  C27  H9   single    0.930  0.020  1.080
 EF5  C28  H10  single    0.930  0.020  1.080
 EF5  C29  H11  single    0.930  0.020  1.080
 EF5  C30  H12  single    0.930  0.020  1.080
 EF5  N6   H13  single    0.860  0.020  1.020
 EF5  C9   H14  single    0.970  0.020  1.090
 EF5  C9   H15  single    0.970  0.020  1.090
 EF5  C31  H16  single    0.930  0.020  1.080
 EF5  C32  H17  single    0.930  0.020  1.080
 EF5  C33  H18  single    0.970  0.020  1.090
 EF5  C33  H19  single    0.970  0.020  1.090
 EF5  C34  H20  single    0.970  0.020  1.090
 EF5  C34  H21  single    0.970  0.020  1.090
 EF5  C34  H22  single    0.970  0.020  1.090

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
 EF5  C5   C1   N2   114.75  3.000
 EF5  C5   C1   C22  127.12  3.000
 EF5  N2   C1   C22  118.11  3.000
 EF5  N6   C3   S4   123.21  3.000
 EF5  S4   C3   N2   115.94  3.000
 EF5  N6   C3   N2   120.85  3.000
 EF5  H1   C11  C10  119.92  3.000
 EF5  H1   C11  C12  119.29  3.000
 EF5  C10  C11  C12  120.78  3.000
 EF5  H2   C12  C13  121.19  3.000
 EF5  H2   C12  C11  119.87  3.000
 EF5  C13  C12  C11  118.94  3.000
 EF5  S16  C13  C14  119.28  3.000
 EF5  C14  C13  C12  121.28  3.000
 EF5  S16  C13  C12  119.44  3.000
 EF5  H3   C14  C15  119.92  3.000
 EF5  H3   C14  C13  121.09  3.000
 EF5  C15  C14  C13  118.99  3.000
 EF5  H4   C15  C10  120.01  3.000
 EF5  H4   C15  C14  119.22  3.000
 EF5  C10  C15  C14  120.77  3.000
 EF5  O21  C19  C5   119.33  3.000
 EF5  O21  C19  C20  120.82  3.000
 EF5  C5   C19  C20  119.83  3.000
 EF5  C32  C20  C28  119.73  3.000
 EF5  C28  C20  C19  118.86  3.000
 EF5  C32  C20  C19  121.38  3.000
 EF5  C27  C22  C23  119.41  3.000
 EF5  C27  C22  C1   119.59  3.000
 EF5  C23  C22  C1   121.00  3.000
 EF5  H5   C23  C24  119.70  3.000
 EF5  H5   C23  C22  120.00  3.000
 EF5  C24  C23  C22  120.29  3.000
 EF5  H6   C24  C25  120.15  3.000
 EF5  H6   C24  C23  119.76  3.000
 EF5  C25  C24  C23  120.08  3.000
 EF5  H7   C25  C26  120.04  3.000
 EF5  H7   C25  C24  120.08  3.000
 EF5  C26  C25  C24  119.87  3.000
 EF5  H8   C26  C27  119.77  3.000
 EF5  H8   C26  C25  120.11  3.000
 EF5  C27  C26  C25  120.13  3.000
 EF5  H9   C27  C26  120.01  3.000
 EF5  H9   C27  C22  119.79  3.000
 EF5  C26  C27  C22  120.19  3.000
 EF5  H10  C28  C29  119.92  3.000
 EF5  H10  C28  C20  120.01  3.000
 EF5  C29  C28  C20  120.05  3.000
 EF5  H11  C29  C30  120.11  3.000
 EF5  H11  C29  C28  119.88  3.000
 EF5  C30  C29  C28  120.01  3.000
 EF5  H12  C30  C31  120.03  3.000
 EF5  H12  C30  C29  119.90  3.000
 EF5  C31  C30  C29  120.07  3.000
 EF5  C3   N2   C1   111.14  3.000
 EF5  C5   S4   C3    88.17  3.000
 EF5  S4   C5   C19  116.18  3.000
 EF5  C19  C5   C1   133.85  3.000
 EF5  S4   C5   C1   109.95  3.000
 EF5  H13  N6   C7   119.98  3.000
 EF5  H13  N6   C3   115.76  3.000
 EF5  C7   N6   C3   124.22  3.000
 EF5  C9   C7   O8   124.51  3.000
 EF5  O8   C7   N6   121.11  3.000
 EF5  C9   C7   N6   114.37  3.000
 EF5  H15  C9   H14  106.26  3.000
 EF5  H15  C9   C10  110.75  3.000
 EF5  H14  C9   C10  111.02  3.000
 EF5  H15  C9   C7   107.97  3.000
 EF5  H14  C9   C7   108.82  3.000
 EF5  C10  C9   C7   111.82  3.000
 EF5  C9   C10  C15  120.19  3.000
 EF5  C9   C10  C11  120.58  3.000
 EF5  C15  C10  C11  119.23  3.000
 EF5  H16  C31  C32  119.73  3.000
 EF5  H16  C31  C30  120.26  3.000
 EF5  C32  C31  C30  120.02  3.000
 EF5  H17  C32  C31  119.63  3.000
 EF5  H17  C32  C20  120.28  3.000
 EF5  C31  C32  C20  120.09  3.000
 EF5  H19  C33  H18  108.43  3.000
 EF5  H19  C33  C34  111.92  3.000
 EF5  H18  C33  C34  112.00  3.000
 EF5  H19  C33  S16  106.81  3.000
 EF5  H18  C33  S16  106.76  3.000
 EF5  C34  C33  S16  110.65  3.000
 EF5  H22  C34  H21  107.81  3.000
 EF5  H22  C34  H20  107.82  3.000
 EF5  H21  C34  H20  108.98  3.000
 EF5  H22  C34  C33  108.70  3.000
 EF5  H21  C34  C33  111.70  3.000
 EF5  H20  C34  C33  111.67  3.000
 EF5  C33  S16  O18  108.32  3.000
 EF5  C33  S16  O17  108.44  3.000
 EF5  O18  S16  O17  118.43  3.000
 EF5  C33  S16  C13  103.72  3.000
 EF5  O17  S16  C13  108.54  3.000
 EF5  O18  S16  C13  108.41  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
 EF5  CONST_01  S4   C3   N2   C1      0.00   0.0  0
 EF5  CONST_02  C24  C23  C22  C1    180.00   0.0  0
 EF5  CONST_03  C26  C27  C22  C1    180.00   0.0  0
 EF5  CONST_04  C3   S4   C5   C1      0.00   0.0  0
 EF5  CONST_05  C22  C1   N2   C3    180.00   0.0  0
 EF5  CONST_06  C5   C1   N2   C3      0.00   0.0  0
 EF5  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 EF5  CONST_08  C14  C15  C10  C11     0.00   0.0  0
 EF5  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 EF5  CONST_10  C15  C10  C11  C12     0.00   0.0  0
 EF5  CONST_11  C10  C15  C14  C13     0.00   0.0  0
 EF5  CONST_12  C10  C11  C12  C13     0.00   0.0  0
 EF5  CONST_13  C30  C31  C32  C20     0.00   0.0  0
 EF5  CONST_14  C30  C29  C28  C20     0.00   0.0  0
 EF5  CONST_15  C25  C24  C23  C22     0.00   0.0  0
 EF5  CONST_16  S4   C5   C1   C22   180.00   0.0  0
 EF5  CONST_17  C25  C26  C27  C22     0.00   0.0  0
 EF5  CONST_18  C26  C25  C24  C23     0.00   0.0  0
 EF5  CONST_21  C26  C27  C22  C23     0.00   0.0  0
 EF5  CONST_22  C27  C22  C23  C24     0.00   0.0  0
 EF5  CONST_23  C27  C26  C25  C24     0.00   0.0  0
 EF5  CONST_26  C31  C32  C20  C28     0.00   0.0  0
 EF5  CONST_27  C31  C30  C29  C28     0.00   0.0  0
 EF5  CONST_28  C32  C31  C30  C29     0.00   0.0  0
 EF5  CONST_29  C32  C20  C28  C29     0.00   0.0  0
 EF5  CONST_30  C5   S4   C3   N2      0.00   0.0  0
 EF5  CONST_31  S4   C5   C1   N2      0.00   0.0  0
 EF5  CONST_32  N6   C3   N2   C1    180.00   0.0  0
 EF5  CONST_33  C19  C5   S4   C3    180.00   0.0  0
 EF5  CONST_34  S16  C13  C12  C11   180.00   0.0  0
 EF5  CONST_35  C9   C10  C11  C12   180.00   0.0  0
 EF5  CONST_36  C9   C10  C15  C14   180.00   0.0  0
 EF5  CONST_37  S16  C13  C14  C15   180.00   0.0  0
 EF5  CONST_38  N2   C1   C5   C19   180.00   0.0  0
 EF5  CONST_39  C22  C1   C5   C19     0.00   0.0  0
 EF5  CONST_40  C31  C32  C20  C19   180.00   0.0  0
 EF5  CONST_41  C29  C28  C20  C19   180.00   0.0  0
 EF5  CONST_42  N6   C3   S4   C5    180.00   0.0  0
 EF5  CONST_43  H5   C23  C22  C1      0.00   0.0  0
 EF5  CONST_44  H9   C27  C22  C1      0.00   0.0  0
 EF5  CONST_45  H4   C15  C10  C11   180.00   0.0  0
 EF5  CONST_46  H3   C14  C13  C12   180.00   0.0  0
 EF5  CONST_47  H1   C11  C12  C13   180.00   0.0  0
 EF5  CONST_48  H2   C12  C13  C14   180.00   0.0  0
 EF5  CONST_49  H16  C31  C32  C20   180.00   0.0  0
 EF5  CONST_50  H11  C29  C28  C20   180.00   0.0  0
 EF5  CONST_51  H6   C24  C23  C22   180.00   0.0  0
 EF5  CONST_52  H8   C26  C27  C22   180.00   0.0  0
 EF5  CONST_53  H7   C25  C24  C23   180.00   0.0  0
 EF5  CONST_54  H17  C32  C20  C28   180.00   0.0  0
 EF5  CONST_55  H12  C30  C29  C28   180.00   0.0  0
 EF5  CONST_56  H10  C28  C29  C30   180.00   0.0  0
 EF5  CONST_57  C7   N6   C3   N2    180.00   0.0  0
 EF5  CONST_58  C7   N6   C3   S4      0.00   0.0  0
 EF5  CONST_59  H13  N6   C3   N2      0.00   0.0  0
 EF5  CONST_60  C9   C7   N6   C3    180.00   0.0  0
 EF5  CONST_61  O8   C7   N6   C3      0.00   0.0  0
 EF5  Var_01    C20  C19  C5   C1     23.35  30.0  2
 EF5  Var_02    C5   C19  C20  C28  -142.19  30.0  2
 EF5  Var_03    C7   C9   C10  C11    97.79  30.0  2
 EF5  Var_04    O18  S16  C13  C12   155.80  30.0  1
 EF5  Var_05    C34  C33  S16  C13  -178.78  30.0  3
 EF5  Var_06    C10  C9   C7   N6   -177.32  30.0  2
 EF5  Var_07    H20  C34  C33  S16   -61.14  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
 EF5  plan-1  C1   0.020
 EF5  plan-1  C3   0.020
 EF5  plan-1  C19  0.020
 EF5  plan-1  C22  0.020
 EF5  plan-1  N2   0.020
 EF5  plan-1  S4   0.020
 EF5  plan-1  C5   0.020
 EF5  plan-1  N6   0.020
 EF5  plan-2  C11  0.020
 EF5  plan-2  C12  0.020
 EF5  plan-2  C13  0.020
 EF5  plan-2  C14  0.020
 EF5  plan-2  C15  0.020
 EF5  plan-2  C9   0.020
 EF5  plan-2  C10  0.020
 EF5  plan-2  H1   0.020
 EF5  plan-2  H2   0.020
 EF5  plan-2  H3   0.020
 EF5  plan-2  H4   0.020
 EF5  plan-2  S16  0.020
 EF5  plan-3  C1   0.020
 EF5  plan-3  C22  0.020
 EF5  plan-3  C23  0.020
 EF5  plan-3  C24  0.020
 EF5  plan-3  C25  0.020
 EF5  plan-3  C26  0.020
 EF5  plan-3  C27  0.020
 EF5  plan-3  H5   0.020
 EF5  plan-3  H6   0.020
 EF5  plan-3  H7   0.020
 EF5  plan-3  H8   0.020
 EF5  plan-3  H9   0.020
 EF5  plan-4  C19  0.020
 EF5  plan-4  C20  0.020
 EF5  plan-4  C28  0.020
 EF5  plan-4  C29  0.020
 EF5  plan-4  C30  0.020
 EF5  plan-4  C31  0.020
 EF5  plan-4  C32  0.020
 EF5  plan-4  H10  0.020
 EF5  plan-4  H11  0.020
 EF5  plan-4  H12  0.020
 EF5  plan-4  H16  0.020
 EF5  plan-4  H17  0.020
 EF5  plan-5  C3   0.020
 EF5  plan-5  N6   0.020
 EF5  plan-5  C7   0.020
 EF5  plan-5  O8   0.020
 EF5  plan-5  C9   0.020
 EF5  plan-5  H13  0.020
 EF5  plan-6  C19  0.020
 EF5  plan-6  C20  0.020
 EF5  plan-6  C5   0.020
 EF5  plan-6  O21  0.020

