# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 10:30:57 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)[S](=O)(=O)c1ccc(cc1)c2csc(Cc3ccccc3F)n2
#
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
 ZEP  ZEP  "N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide"
  ligand  48  27  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZEP
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
 ZEP  C10  C  CR5   0   0.075   0.8510  60.3956  173.0680
 ZEP  C11  C  CH2   0  -0.611   1.4735  59.3891  173.9843
 ZEP  C12  C  CR6   0  -0.071   0.7481  58.0688  173.9247
 ZEP  C13  C  CR6   0   0.521  -0.3528  57.7993  174.7235
 ZEP  C15  C  CR16  0  -0.394  -1.0418  56.6033  174.6760
 ZEP  C16  C  CR16  0  -0.248  -0.6205  55.6280  173.7833
 ZEP  C17  C  CR16  0  -0.252   0.4733  55.8633  172.9612
 ZEP  O01  O  OS    0  -0.647   1.1014  64.3532  165.2443
 ZEP  C03  C  CR6   0  -0.192   1.5858  62.8597  167.3281
 ZEP  C04  C  CR16  0  -0.223   0.6512  63.5910  168.0501
 ZEP  C05  C  CR16  0  -0.314   0.3067  63.1857  169.3281
 ZEP  C06  C  CR6   0   0.069   0.8833  62.0527  169.9031
 ZEP  C07  C  CR5   0   0.362   0.5193  61.6115  171.2543
 ZEP  C08  C  CR15  0  -0.572  -0.5559  62.0362  171.9788
 ZEP  S09  S  S2    0   0.256  -0.5875  61.2544  173.4965
 ZEP  F14  F  F     0  -0.313  -0.7700  58.7447  175.5851
 ZEP  C18  C  CR16  0  -0.279   1.1461  57.0743  173.0359
 ZEP  N19  N  N     0  -0.392   1.2967  60.6792  171.8902
 ZEP  C20  C  CR16  0  -0.281   1.8185  61.3296  169.1591
 ZEP  C21  C  CR16  0  -0.225   2.1660  61.7232  167.8794
 ZEP  N22  N  N     0  -0.569   3.4944  64.2236  165.9468
 ZEP  C23  C  CH2   0  -0.299   3.4348  65.5824  166.4856
 ZEP  C24  C  CH3   0  -0.646   3.5022  66.6653  165.4230
 ZEP  C25  C  CH2   0  -0.296   4.7767  63.5202  165.8999
 ZEP  C26  C  CH3   0  -0.646   5.4923  63.6668  164.5691
 ZEP  O27  O  OS    0  -0.649   2.4048  62.2241  164.9295
 ZEP  H1   H  HCH2  0   0.299   2.5048  59.2482  173.6607
 ZEP  H2   H  HCH2  0   0.298   1.5091  59.7757  175.0038
 ZEP  H3   H  HCR6  0   0.279  -1.8912  56.4408  175.3267
 ZEP  H4   H  HCR6  0   0.267  -1.1500  54.6859  173.7347
 ZEP  H5   H  HCR6  0   0.261   0.8040  55.1046  172.2649
 ZEP  H6   H  HCR6  0   0.283   0.1857  64.4712  167.6282
 ZEP  H7   H  HCR6  0   0.262  -0.4138  63.7754  169.8796
 ZEP  H8   H  HCR5  0   0.308  -1.3199  62.7464  171.7033
 ZEP  H9   H  HCR6  0   0.265   2.0017  57.2568  172.3970
 ZEP  H10  H  HCR6  0   0.265   2.2728  60.4436  169.5805
 ZEP  H11  H  HCR6  0   0.283   2.8791  61.1321  167.3205
 ZEP  H12  H  HCH2  0   0.253   4.2670  65.6876  167.1829
 ZEP  H13  H  HCH2  0   0.254   2.5323  65.7078  167.0877
 ZEP  H14  H  HCH3  0   0.229   3.4645  67.6482  165.8938
 ZEP  H15  H  HCH3  0   0.231   4.4273  66.6056  164.8502
 ZEP  H16  H  HCH3  0   0.231   2.6649  66.5884  164.7316
 ZEP  H17  H  HCH2  0   0.257   4.6340  62.4642  166.1283
 ZEP  H18  H  HCH2  0   0.250   5.3912  63.9202  166.7076
 ZEP  H19  H  HCH3  0   0.230   6.4390  63.1262  164.5941
 ZEP  H20  H  HCH3  0   0.228   4.8923  63.2592  163.7561
 ZEP  H21  H  HCH3  0   0.232   5.7100  64.7107  164.3451
 ZEP  S02  S  S     0   1.371   2.1001  63.4076  165.7184

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
 ZEP  C26  C25  single    1.518  0.020  1.518
 ZEP  O01  S02  double    1.455  0.020  1.455
 ZEP  O27  S02  double    1.455  0.020  1.455
 ZEP  C24  C23  single    1.519  0.020  1.519
 ZEP  C25  N22  single    1.463  0.020  1.463
 ZEP  S02  N22  single    1.632  0.020  1.632
 ZEP  S02  C03  single    1.776  0.020  1.776
 ZEP  N22  C23  single    1.463  0.020  1.463
 ZEP  C03  C04  aromatic  1.389  0.020  1.389
 ZEP  C03  C21  aromatic  1.390  0.020  1.390
 ZEP  C04  C05  aromatic  1.384  0.020  1.384
 ZEP  C21  C20  aromatic  1.383  0.020  1.383
 ZEP  C05  C06  aromatic  1.395  0.020  1.395
 ZEP  C20  C06  aromatic  1.397  0.020  1.397
 ZEP  C06  C07  single    1.467  0.020  1.467
 ZEP  C07  N19  aromatic  1.370  0.020  1.370
 ZEP  C07  C08  aromatic  1.364  0.020  1.364
 ZEP  N19  C10  aromatic  1.291  0.020  1.291
 ZEP  C08  S09  aromatic  1.708  0.020  1.708
 ZEP  C17  C18  aromatic  1.387  0.020  1.387
 ZEP  C17  C16  aromatic  1.388  0.020  1.388
 ZEP  C18  C12  aromatic  1.392  0.020  1.392
 ZEP  C16  C15  aromatic  1.388  0.020  1.388
 ZEP  C10  S09  aromatic  1.729  0.020  1.729
 ZEP  C10  C11  single    1.497  0.020  1.497
 ZEP  C12  C11  single    1.508  0.020  1.508
 ZEP  C12  C13  aromatic  1.387  0.020  1.387
 ZEP  C15  C13  aromatic  1.381  0.020  1.381
 ZEP  C13  F14  single    1.345  0.020  1.345
 ZEP  C11  H1   single    0.970  0.020  1.090
 ZEP  C11  H2   single    0.970  0.020  1.090
 ZEP  C15  H3   single    0.930  0.020  1.080
 ZEP  C16  H4   single    0.930  0.020  1.080
 ZEP  C17  H5   single    0.930  0.020  1.080
 ZEP  C04  H6   single    0.930  0.020  1.080
 ZEP  C05  H7   single    0.930  0.020  1.080
 ZEP  C08  H8   single    0.930  0.020  1.080
 ZEP  C18  H9   single    0.930  0.020  1.080
 ZEP  C20  H10  single    0.930  0.020  1.080
 ZEP  C21  H11  single    0.930  0.020  1.080
 ZEP  C23  H12  single    0.970  0.020  1.090
 ZEP  C23  H13  single    0.970  0.020  1.090
 ZEP  C24  H14  single    0.970  0.020  1.090
 ZEP  C24  H15  single    0.970  0.020  1.090
 ZEP  C24  H16  single    0.970  0.020  1.090
 ZEP  C25  H17  single    0.970  0.020  1.090
 ZEP  C25  H18  single    0.970  0.020  1.090
 ZEP  C26  H19  single    0.970  0.020  1.090
 ZEP  C26  H20  single    0.970  0.020  1.090
 ZEP  C26  H21  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
 ZEP  N19  C10  S09  113.84  3.000
 ZEP  S09  C10  C11  121.89  3.000
 ZEP  N19  C10  C11  124.24  3.000
 ZEP  H2   C11  H1   107.01  3.000
 ZEP  H2   C11  C12  111.28  3.000
 ZEP  H1   C11  C12  109.29  3.000
 ZEP  H2   C11  C10  110.33  3.000
 ZEP  H1   C11  C10  107.38  3.000
 ZEP  C12  C11  C10  111.38  3.000
 ZEP  C18  C12  C13  117.13  3.000
 ZEP  C13  C12  C11  121.97  3.000
 ZEP  C18  C12  C11  120.89  3.000
 ZEP  F14  C13  C15  118.41  3.000
 ZEP  F14  C13  C12  118.59  3.000
 ZEP  C15  C13  C12  122.99  3.000
 ZEP  H3   C15  C16  121.30  3.000
 ZEP  H3   C15  C13  120.06  3.000
 ZEP  C16  C15  C13  118.64  3.000
 ZEP  H4   C16  C17  120.44  3.000
 ZEP  H4   C16  C15  119.50  3.000
 ZEP  C17  C16  C15  120.06  3.000
 ZEP  H5   C17  C18  119.91  3.000
 ZEP  H5   C17  C16  120.21  3.000
 ZEP  C18  C17  C16  119.87  3.000
 ZEP  C21  C03  C04  120.34  3.000
 ZEP  C21  C03  S02  119.39  3.000
 ZEP  C04  C03  S02  120.22  3.000
 ZEP  H6   C04  C05  119.43  3.000
 ZEP  H6   C04  C03  121.02  3.000
 ZEP  C05  C04  C03  119.55  3.000
 ZEP  H7   C05  C06  120.51  3.000
 ZEP  H7   C05  C04  118.47  3.000
 ZEP  C06  C05  C04  121.02  3.000
 ZEP  C20  C06  C07  120.06  3.000
 ZEP  C07  C06  C05  121.41  3.000
 ZEP  C20  C06  C05  118.53  3.000
 ZEP  N19  C07  C08  114.36  3.000
 ZEP  C08  C07  C06  126.22  3.000
 ZEP  N19  C07  C06  119.42  3.000
 ZEP  H8   C08  S09  121.02  3.000
 ZEP  H8   C08  C07  128.86  3.000
 ZEP  S09  C08  C07  110.12  3.000
 ZEP  C08  S09  C10   89.53  3.000
 ZEP  H9   C18  C17  119.89  3.000
 ZEP  H9   C18  C12  118.82  3.000
 ZEP  C17  C18  C12  121.29  3.000
 ZEP  C07  N19  C10  112.15  3.000
 ZEP  H10  C20  C21  119.22  3.000
 ZEP  H10  C20  C06  119.87  3.000
 ZEP  C21  C20  C06  120.91  3.000
 ZEP  H11  C21  C20  119.22  3.000
 ZEP  H11  C21  C03  121.13  3.000
 ZEP  C20  C21  C03  119.65  3.000
 ZEP  C25  N22  C23  119.60  3.000
 ZEP  C23  N22  S02  118.77  3.000
 ZEP  C25  N22  S02  120.26  3.000
 ZEP  H13  C23  H12  105.48  3.000
 ZEP  H13  C23  C24  109.91  3.000
 ZEP  H12  C23  C24  110.16  3.000
 ZEP  H13  C23  N22  110.08  3.000
 ZEP  H12  C23  N22  107.09  3.000
 ZEP  C24  C23  N22  113.76  3.000
 ZEP  H16  C24  H15  108.37  3.000
 ZEP  H16  C24  H14  108.14  3.000
 ZEP  H15  C24  H14  107.80  3.000
 ZEP  H16  C24  C23  111.09  3.000
 ZEP  H15  C24  C23  111.49  3.000
 ZEP  H14  C24  C23  109.82  3.000
 ZEP  H18  C25  H17  105.90  3.000
 ZEP  H18  C25  C26  110.37  3.000
 ZEP  H17  C25  C26  109.82  3.000
 ZEP  H18  C25  N22  107.08  3.000
 ZEP  H17  C25  N22  110.14  3.000
 ZEP  C26  C25  N22  113.25  3.000
 ZEP  H21  C26  H20  108.36  3.000
 ZEP  H21  C26  H19  107.83  3.000
 ZEP  H20  C26  H19  108.05  3.000
 ZEP  H21  C26  C25  111.52  3.000
 ZEP  H20  C26  C25  111.00  3.000
 ZEP  H19  C26  C25  109.95  3.000
 ZEP  O27  S02  N22  107.69  3.000
 ZEP  N22  S02  C03  105.95  3.000
 ZEP  O27  S02  C03  107.53  3.000
 ZEP  C03  S02  O01  107.28  3.000
 ZEP  N22  S02  O01  107.89  3.000
 ZEP  O27  S02  O01  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
 ZEP  CONST_01  C06  C07  N19  C10   180.00   0.0  0
 ZEP  CONST_02  C08  C07  N19  C10     0.00   0.0  0
 ZEP  CONST_03  C07  C08  S09  C10     0.00   0.0  0
 ZEP  CONST_04  C16  C17  C18  C12     0.00   0.0  0
 ZEP  CONST_05  C16  C15  C13  C12     0.00   0.0  0
 ZEP  CONST_06  C17  C18  C12  C13     0.00   0.0  0
 ZEP  CONST_07  C17  C16  C15  C13     0.00   0.0  0
 ZEP  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 ZEP  CONST_09  C18  C12  C13  C15     0.00   0.0  0
 ZEP  CONST_10  C06  C05  C04  C03     0.00   0.0  0
 ZEP  CONST_11  C06  C20  C21  C03     0.00   0.0  0
 ZEP  CONST_12  C20  C21  C03  C04     0.00   0.0  0
 ZEP  CONST_13  C20  C06  C05  C04     0.00   0.0  0
 ZEP  CONST_14  C07  C06  C05  C04   180.00   0.0  0
 ZEP  CONST_15  C21  C03  C04  C05     0.00   0.0  0
 ZEP  CONST_16  C21  C20  C06  C05     0.00   0.0  0
 ZEP  CONST_17  N19  C07  C06  C05   180.00   0.0  0
 ZEP  CONST_18  C08  C07  C06  C05     0.00   0.0  0
 ZEP  CONST_19  S09  C08  C07  C06   180.00   0.0  0
 ZEP  CONST_20  C21  C20  C06  C07   180.00   0.0  0
 ZEP  CONST_21  S09  C10  N19  C07     0.00   0.0  0
 ZEP  CONST_22  C20  C06  C07  C08   180.00   0.0  0
 ZEP  CONST_23  N19  C10  S09  C08     0.00   0.0  0
 ZEP  CONST_24  N19  C07  C08  S09     0.00   0.0  0
 ZEP  CONST_25  C20  C06  C07  N19     0.00   0.0  0
 ZEP  CONST_26  C07  N19  C10  C11   180.00   0.0  0
 ZEP  CONST_27  C08  S09  C10  C11   180.00   0.0  0
 ZEP  CONST_28  C17  C18  C12  C11   180.00   0.0  0
 ZEP  CONST_29  C15  C13  C12  C11   180.00   0.0  0
 ZEP  CONST_30  F14  C13  C15  C16   180.00   0.0  0
 ZEP  CONST_31  C05  C04  C03  S02   180.00   0.0  0
 ZEP  CONST_32  C20  C21  C03  S02   180.00   0.0  0
 ZEP  CONST_33  C18  C12  C13  F14   180.00   0.0  0
 ZEP  CONST_34  H8   C08  S09  C10   180.00   0.0  0
 ZEP  CONST_35  H5   C17  C18  C12   180.00   0.0  0
 ZEP  CONST_36  H3   C15  C13  C12   180.00   0.0  0
 ZEP  CONST_37  H9   C18  C12  C13   180.00   0.0  0
 ZEP  CONST_38  H4   C16  C15  C13   180.00   0.0  0
 ZEP  CONST_39  H5   C17  C16  C15   180.00   0.0  0
 ZEP  CONST_40  H9   C18  C17  C16   180.00   0.0  0
 ZEP  CONST_41  H3   C15  C16  C17   180.00   0.0  0
 ZEP  CONST_42  H7   C05  C04  C03   180.00   0.0  0
 ZEP  CONST_43  H10  C20  C21  C03   180.00   0.0  0
 ZEP  CONST_44  H11  C21  C03  C04   180.00   0.0  0
 ZEP  CONST_45  H10  C20  C06  C05   180.00   0.0  0
 ZEP  CONST_46  H6   C04  C05  C06   180.00   0.0  0
 ZEP  CONST_47  H11  C21  C20  C06   180.00   0.0  0
 ZEP  CONST_48  H8   C08  C07  C06     0.00   0.0  0
 ZEP  CONST_49  H7   C05  C06  C07     0.00   0.0  0
 ZEP  CONST_50  H10  C20  C06  C07     0.00   0.0  0
 ZEP  CONST_51  H4   C16  C17  C18   180.00   0.0  0
 ZEP  CONST_52  H8   C08  C07  N19   180.00   0.0  0
 ZEP  CONST_53  H7   C05  C06  C20   180.00   0.0  0
 ZEP  CONST_54  H6   C04  C03  C21   180.00   0.0  0
 ZEP  Var_01    C18  C12  C11  C10    91.53  30.0  2
 ZEP  Var_02    C13  C12  C11  C10   -87.11  30.0  2
 ZEP  Var_03    N19  C10  C11  C12   -98.76  30.0  1
 ZEP  Var_04    S09  C10  C11  C12    79.20  30.0  1
 ZEP  Var_05    C04  C03  S02  O01   -18.10  30.0  2
 ZEP  Var_06    C21  C03  S02  O01   164.43  30.0  2
 ZEP  Var_07    O27  S02  C03  C04  -148.11  30.0  3
 ZEP  Var_08    N22  S02  C03  C04    96.96  30.0  3
 ZEP  Var_09    O27  S02  C03  C21    34.43  30.0  3
 ZEP  Var_10    N22  S02  C03  C21   -80.51  30.0  3
 ZEP  Var_11    H1   C11  C12  C13   154.41  30.0  2
 ZEP  Var_12    H2   C11  C12  C13    36.46  30.0  2
 ZEP  Var_13    H1   C11  C10  S09  -161.18  30.0  2
 ZEP  Var_14    H2   C11  C10  S09   -44.90  30.0  2
 ZEP  Var_15    H1   C11  C12  C18   -26.95  30.0  2
 ZEP  Var_16    H2   C11  C12  C18  -144.91  30.0  2
 ZEP  Var_17    H1   C11  C10  N19    20.85  30.0  2
 ZEP  Var_18    H2   C11  C10  N19   137.13  30.0  2
 ZEP  Var_19    C25  N22  S02  C03    89.72  30.0  3
 ZEP  Var_20    C23  N22  S02  C03   -76.88  30.0  3
 ZEP  Var_21    C25  N22  S02  O01  -155.64  30.0  3
 ZEP  Var_22    C23  N22  S02  O01    37.76  30.0  3
 ZEP  Var_23    C26  C25  N22  S02    99.39  30.0  2
 ZEP  Var_24    C24  C23  N22  S02   -97.36  30.0  3
 ZEP  Var_25    C26  C25  N22  C23   -94.12  30.0  2
 ZEP  Var_26    O27  S02  N22  C23   168.29  30.0  3
 ZEP  Var_27    C25  N22  C23  C24    95.95  30.0  2
 ZEP  Var_28    O27  S02  N22  C25   -25.11  30.0  3
 ZEP  Var_29    H17  C25  N22  S02   -24.02  30.0  2
 ZEP  Var_30    H18  C25  N22  S02  -138.72  30.0  2
 ZEP  Var_31    H12  C23  N22  S02   140.68  30.0  3
 ZEP  Var_32    H13  C23  N22  S02    26.50  30.0  3
 ZEP  Var_33    H19  C26  C25  N22   179.84  30.0  3
 ZEP  Var_34    H20  C26  C25  N22   -60.65  30.0  3
 ZEP  Var_35    H21  C26  C25  N22    60.29  30.0  3
 ZEP  Var_36    H14  C24  C23  N22  -179.35  30.0  3
 ZEP  Var_37    H15  C24  C23  N22   -59.93  30.0  3
 ZEP  Var_38    H16  C24  C23  N22    61.06  30.0  3
 ZEP  Var_39    H17  C25  N22  C23   142.48  30.0  2
 ZEP  Var_40    H18  C25  N22  C23    27.78  30.0  2
 ZEP  Var_41    H12  C23  N22  C25   -26.01  30.0  3
 ZEP  Var_42    H13  C23  N22  C25  -140.20  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
 ZEP  plan-1  C10  0.020
 ZEP  plan-1  C11  0.020
 ZEP  plan-1  C06  0.020
 ZEP  plan-1  C07  0.020
 ZEP  plan-1  C08  0.020
 ZEP  plan-1  S09  0.020
 ZEP  plan-1  N19  0.020
 ZEP  plan-1  H8   0.020
 ZEP  plan-2  C11  0.020
 ZEP  plan-2  C12  0.020
 ZEP  plan-2  C13  0.020
 ZEP  plan-2  C15  0.020
 ZEP  plan-2  C16  0.020
 ZEP  plan-2  C17  0.020
 ZEP  plan-2  F14  0.020
 ZEP  plan-2  C18  0.020
 ZEP  plan-2  H3   0.020
 ZEP  plan-2  H4   0.020
 ZEP  plan-2  H5   0.020
 ZEP  plan-2  H9   0.020
 ZEP  plan-3  C03  0.020
 ZEP  plan-3  C04  0.020
 ZEP  plan-3  C05  0.020
 ZEP  plan-3  C06  0.020
 ZEP  plan-3  C07  0.020
 ZEP  plan-3  C20  0.020
 ZEP  plan-3  C21  0.020
 ZEP  plan-3  H6   0.020
 ZEP  plan-3  H7   0.020
 ZEP  plan-3  H10  0.020
 ZEP  plan-3  H11  0.020
 ZEP  plan-3  S02  0.020

