# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 13:32:22 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: ~{N}-[5-(5-cyanothiophen-2-yl)-2-methyl-phenyl]-4-methyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)c3sc(cc3)C#N
#
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
 H0U  H0U  "~{N}-[5-(5-cyanothiophen-2-yl)-2-methyl-phenyl]-4-methyl-benzenesulfonamide"
  ligand  41  25  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H0U
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
 H0U  C01  C  CR5   0  -0.262  17.2810  66.6067  35.4842
 H0U  C07  C  CR6   0   0.230  16.8725  67.6197  41.5867
 H0U  C09  C  CR16  0  -0.289  14.8123  66.5929  40.9560
 H0U  C10  C  CR16  0  -0.292  15.2123  66.5666  39.6342
 H0U  C12  C  CR6   0  -0.218  18.1827  66.0033  44.0816
 H0U  C14  C  CR16  0  -0.289  17.1510  63.8592  44.3010
 H0U  C15  C  CR6   0   0.108  16.8058  64.1417  45.6200
 H0U  C17  C  CR16  0  -0.211  17.8509  66.3130  45.3953
 H0U  C19  C  CSP   0   0.055  17.2863  66.0489  34.1912
 H0U  C02  C  CR15  0  -0.124  17.9411  67.7353  35.8975
 H0U  C03  C  CR15  0  -0.220  17.7196  68.0135  37.2586
 H0U  C04  C  CR5   0  -0.203  16.8969  67.1005  37.8703
 H0U  C05  C  CR6   0   0.123  16.4541  67.0845  39.2619
 H0U  C06  C  CR16  0  -0.296  17.2775  67.6015  40.2572
 H0U  C08  C  CR6   0   0.093  15.6198  67.1251  41.9622
 H0U  C11  C  CH3   0  -0.721  15.1227  67.1489  43.3745
 H0U  C13  C  CR16  0  -0.208  17.8439  64.7786  43.5274
 H0U  C16  C  CR16  0  -0.278  17.1698  65.3798  46.1541
 H0U  C18  C  CH3   0  -0.721  16.0758  63.1390  46.4601
 H0U  N02  N  NS    0  -0.242  17.2911  65.5898  33.1326
 H0U  O01  O  OS    0  -0.635  19.6645  66.5232  41.9968
 H0U  O02  O  OS    0  -0.652  19.8150  68.0754  43.9554
 H0U  S01  S  S2    0   0.318  16.3952  65.8790  36.7700
 H0U  S02  S  S     0   1.346  19.0152  67.2098  43.1038
 H0U  H1   H  HCR6  0   0.262  13.8344  66.2079  41.2175
 H0U  H2   H  HCR6  0   0.262  14.5356  66.1691  38.8873
 H0U  H3   H  HCR6  0   0.265  16.8780  62.9051  43.8675
 H0U  H4   H  HCR6  0   0.282  18.1115  67.2710  45.8252
 H0U  H7   H  HCR5  0   0.293  18.5505  68.3392  35.2412
 H0U  H8   H  HCR5  0   0.282  18.1320  68.8731  37.7667
 H0U  H9   H  HCR6  0   0.267  18.2552  67.9900  40.0030
 H0U  H10  H  HCH3  0   0.256  15.3503  66.2094  43.8813
 H0U  H11  H  HCH3  0   0.252  15.5735  67.9507  43.9547
 H0U  H12  H  HCH3  0   0.255  14.0402  67.2710  43.3949
 H0U  H13  H  HCR6  0   0.283  18.1040  64.5373  42.5059
 H0U  H14  H  HCR6  0   0.264  16.9105  65.6173  47.1785
 H0U  H15  H  HCH3  0   0.257  16.7411  62.7086  47.2106
 H0U  H16  H  HCH3  0   0.253  15.2459  63.6007  46.9951
 H0U  H17  H  HCH3  0   0.251  15.6820  62.3219  45.8582
 H0U  H18  H  HNC1  0   0.419  18.0858  69.0974  42.3636
 H0U  N01  N  NC1   0  -0.812  17.7424  68.1640  42.5792

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
 H0U  N02  C19  triple    1.154  0.020  1.154
 H0U  C19  C01  single    1.408  0.020  1.408
 H0U  C01  C02  aromatic  1.371  0.020  1.371
 H0U  C01  S01  aromatic  1.723  0.020  1.723
 H0U  C02  C03  aromatic  1.407  0.020  1.407
 H0U  S01  C04  aromatic  1.719  0.020  1.719
 H0U  C03  C04  aromatic  1.373  0.020  1.373
 H0U  C04  C05  single    1.461  0.020  1.461
 H0U  C05  C10  aromatic  1.396  0.020  1.396
 H0U  C05  C06  aromatic  1.391  0.020  1.391
 H0U  C10  C09  aromatic  1.381  0.020  1.381
 H0U  C06  C07  aromatic  1.390  0.020  1.390
 H0U  C09  C08  aromatic  1.396  0.020  1.396
 H0U  C07  C08  aromatic  1.398  0.020  1.398
 H0U  C07  N01  single    1.428  0.020  1.428
 H0U  C08  C11  single    1.497  0.020  1.497
 H0U  O01  S02  double    1.455  0.020  1.455
 H0U  N01  S02  single    1.675  0.020  1.675
 H0U  S02  O02  double    1.454  0.020  1.454
 H0U  S02  C12  single    1.762  0.020  1.762
 H0U  C13  C12  aromatic  1.386  0.020  1.386
 H0U  C13  C14  aromatic  1.387  0.020  1.387
 H0U  C12  C17  aromatic  1.390  0.020  1.390
 H0U  C14  C15  aromatic  1.392  0.020  1.392
 H0U  C17  C16  aromatic  1.382  0.020  1.382
 H0U  C15  C16  aromatic  1.397  0.020  1.397
 H0U  C15  C18  single    1.498  0.020  1.498
 H0U  C09  H1   single    0.930  0.020  1.080
 H0U  C10  H2   single    0.930  0.020  1.080
 H0U  C14  H3   single    0.930  0.020  1.080
 H0U  C17  H4   single    0.930  0.020  1.080
 H0U  C02  H7   single    0.930  0.020  1.080
 H0U  C03  H8   single    0.930  0.020  1.080
 H0U  C06  H9   single    0.930  0.020  1.080
 H0U  C11  H10  single    0.970  0.020  1.090
 H0U  C11  H11  single    0.970  0.020  1.090
 H0U  C11  H12  single    0.970  0.020  1.090
 H0U  C13  H13  single    0.930  0.020  1.080
 H0U  C16  H14  single    0.930  0.020  1.080
 H0U  C18  H15  single    0.970  0.020  1.090
 H0U  C18  H16  single    0.970  0.020  1.090
 H0U  C18  H17  single    0.970  0.020  1.090
 H0U  N01  H18  single    0.890  0.020  1.040

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
 H0U  S01  C01  C02  111.73  3.000
 H0U  S01  C01  C19  121.33  3.000
 H0U  C02  C01  C19  126.94  3.000
 H0U  N01  C07  C08  119.61  3.000
 H0U  N01  C07  C06  119.50  3.000
 H0U  C08  C07  C06  120.89  3.000
 H0U  H1   C09  C08  118.94  3.000
 H0U  H1   C09  C10  119.06  3.000
 H0U  C08  C09  C10  121.98  3.000
 H0U  H2   C10  C05  120.52  3.000
 H0U  H2   C10  C09  119.07  3.000
 H0U  C05  C10  C09  120.38  3.000
 H0U  S02  C12  C13  119.91  3.000
 H0U  C13  C12  C17  121.08  3.000
 H0U  S02  C12  C17  119.00  3.000
 H0U  H3   C14  C13  119.12  3.000
 H0U  H3   C14  C15  119.70  3.000
 H0U  C13  C14  C15  121.18  3.000
 H0U  C18  C15  C16  120.39  3.000
 H0U  C18  C15  C14  121.08  3.000
 H0U  C16  C15  C14  118.52  3.000
 H0U  H4   C17  C16  119.90  3.000
 H0U  H4   C17  C12  121.02  3.000
 H0U  C16  C17  C12  119.08  3.000
 H0U  N02  C19  C01  180.00  3.000
 H0U  H7   C02  C03  124.48  3.000
 H0U  H7   C02  C01  123.27  3.000
 H0U  C03  C02  C01  112.25  3.000
 H0U  H8   C03  C04  123.25  3.000
 H0U  H8   C03  C02  123.53  3.000
 H0U  C04  C03  C02  113.20  3.000
 H0U  S01  C04  C05  120.91  3.000
 H0U  C05  C04  C03  127.85  3.000
 H0U  S01  C04  C03  111.24  3.000
 H0U  C06  C05  C04  119.87  3.000
 H0U  C06  C05  C10  118.26  3.000
 H0U  C04  C05  C10  121.86  3.000
 H0U  H9   C06  C05  120.00  3.000
 H0U  H9   C06  C07  118.89  3.000
 H0U  C05  C06  C07  121.11  3.000
 H0U  C11  C08  C09  119.60  3.000
 H0U  C11  C08  C07  123.03  3.000
 H0U  C09  C08  C07  117.36  3.000
 H0U  H12  C11  H11  108.62  3.000
 H0U  H12  C11  H10  107.15  3.000
 H0U  H11  C11  H10  107.48  3.000
 H0U  H12  C11  C08  110.44  3.000
 H0U  H11  C11  C08  112.17  3.000
 H0U  H10  C11  C08  110.80  3.000
 H0U  H13  C13  C14  119.94  3.000
 H0U  H13  C13  C12  121.06  3.000
 H0U  C14  C13  C12  119.00  3.000
 H0U  H14  C16  C17  119.29  3.000
 H0U  H14  C16  C15  119.58  3.000
 H0U  C17  C16  C15  121.13  3.000
 H0U  H17  C18  H16  108.30  3.000
 H0U  H17  C18  H15  107.75  3.000
 H0U  H16  C18  H15  107.07  3.000
 H0U  H17  C18  C15  111.63  3.000
 H0U  H16  C18  C15  111.27  3.000
 H0U  H15  C18  C15  110.64  3.000
 H0U  C04  S01  C01   91.58  3.000
 H0U  O02  S02  O01  118.74  3.000
 H0U  O02  S02  N01  105.21  3.000
 H0U  O01  S02  N01  111.68  3.000
 H0U  O02  S02  C12  110.03  3.000
 H0U  N01  S02  C12  101.82  3.000
 H0U  O01  S02  C12  108.05  3.000
 H0U  H18  N01  S02  109.42  3.000
 H0U  H18  N01  C07  114.08  3.000
 H0U  S02  N01  C07  117.62  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
 H0U  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 H0U  CONST_02  C03  C04  S01  C01     0.00   0.0  0
 H0U  CONST_03  C05  C04  S01  C01   180.00   0.0  0
 H0U  CONST_04  C04  C05  C06  C07   180.00   0.0  0
 H0U  CONST_05  C10  C05  C06  C07     0.00   0.0  0
 H0U  CONST_06  C10  C09  C08  C07     0.00   0.0  0
 H0U  CONST_07  C04  C05  C10  C09   180.00   0.0  0
 H0U  CONST_08  C06  C05  C10  C09     0.00   0.0  0
 H0U  CONST_09  C06  C07  C08  C09     0.00   0.0  0
 H0U  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 H0U  CONST_13  C15  C16  C17  C12     0.00   0.0  0
 H0U  CONST_14  C17  C12  C13  C14     0.00   0.0  0
 H0U  CONST_15  C17  C16  C15  C14     0.00   0.0  0
 H0U  CONST_16  C04  S01  C01  C02     0.00   0.0  0
 H0U  CONST_17  S01  C04  C03  C02     0.00   0.0  0
 H0U  CONST_18  C05  C04  C03  C02   180.00   0.0  0
 H0U  CONST_19  S01  C01  C02  C03     0.00   0.0  0
 H0U  CONST_21  C08  C09  C10  C05     0.00   0.0  0
 H0U  CONST_22  C08  C07  C06  C05     0.00   0.0  0
 H0U  CONST_24  C16  C17  C12  C13     0.00   0.0  0
 H0U  CONST_25  C16  C15  C14  C13     0.00   0.0  0
 H0U  CONST_26  N01  C07  C08  C09   180.00   0.0  0
 H0U  CONST_27  C11  C08  C09  C10   180.00   0.0  0
 H0U  CONST_28  S02  C12  C13  C14   180.00   0.0  0
 H0U  CONST_29  C18  C15  C16  C17   180.00   0.0  0
 H0U  CONST_30  C03  C02  C01  C19   180.00   0.0  0
 H0U  CONST_31  C04  S01  C01  C19   180.00   0.0  0
 H0U  CONST_32  N01  C07  C06  C05   180.00   0.0  0
 H0U  CONST_33  C11  C08  C07  C06   180.00   0.0  0
 H0U  CONST_34  C18  C15  C14  C13   180.00   0.0  0
 H0U  CONST_35  S02  C12  C17  C16   180.00   0.0  0
 H0U  CONST_36  H8   C03  C02  C01   180.00   0.0  0
 H0U  CONST_37  H1   C09  C08  C07   180.00   0.0  0
 H0U  CONST_38  H9   C06  C05  C10   180.00   0.0  0
 H0U  CONST_39  H3   C14  C13  C12   180.00   0.0  0
 H0U  CONST_40  H14  C16  C17  C12   180.00   0.0  0
 H0U  CONST_41  H14  C16  C15  C14   180.00   0.0  0
 H0U  CONST_42  H13  C13  C14  C15   180.00   0.0  0
 H0U  CONST_43  H4   C17  C16  C15   180.00   0.0  0
 H0U  CONST_44  H13  C13  C12  C17   180.00   0.0  0
 H0U  CONST_45  H7   C02  C03  C04   180.00   0.0  0
 H0U  CONST_46  H2   C10  C05  C04     0.00   0.0  0
 H0U  CONST_47  H9   C06  C05  C04     0.00   0.0  0
 H0U  CONST_48  H8   C03  C04  C05     0.00   0.0  0
 H0U  CONST_49  H1   C09  C10  C05   180.00   0.0  0
 H0U  CONST_50  H2   C10  C05  C06   180.00   0.0  0
 H0U  CONST_51  H2   C10  C09  C08   180.00   0.0  0
 H0U  CONST_52  H9   C06  C07  C08   180.00   0.0  0
 H0U  CONST_53  H4   C17  C12  C13   180.00   0.0  0
 H0U  CONST_54  H3   C14  C15  C16   180.00   0.0  0
 H0U  CONST_55  H7   C02  C01  S01   180.00   0.0  0
 H0U  CONST_56  H8   C03  C04  S01   180.00   0.0  0
 H0U  Var_01    C12  S02  N01  C07   -72.68  30.0  3
 H0U  Var_02    O01  S02  C12  C17   159.76  30.0  2
 H0U  Var_03    N01  S02  C12  C17   -82.51  30.0  2
 H0U  Var_04    O02  S02  C12  C17    28.68  30.0  2
 H0U  Var_05    O01  S02  C12  C13   -21.62  30.0  2
 H0U  Var_06    N01  S02  C12  C13    96.11  30.0  2
 H0U  Var_07    O02  S02  C12  C13  -152.70  30.0  2
 H0U  Var_08    H10  C11  C08  C07   -93.57  30.0  2
 H0U  Var_09    H11  C11  C08  C07    26.54  30.0  2
 H0U  Var_10    H12  C11  C08  C07   147.86  30.0  2
 H0U  Var_11    H10  C11  C08  C09    86.60  30.0  2
 H0U  Var_12    H11  C11  C08  C09  -153.29  30.0  2
 H0U  Var_13    H12  C11  C08  C09   -31.97  30.0  2
 H0U  Var_14    H15  C18  C15  C14   107.30  30.0  2
 H0U  Var_15    H16  C18  C15  C14  -133.80  30.0  2
 H0U  Var_16    H17  C18  C15  C14   -12.69  30.0  2
 H0U  Var_17    H15  C18  C15  C16   -71.91  30.0  2
 H0U  Var_18    H16  C18  C15  C16    46.99  30.0  2
 H0U  Var_19    H17  C18  C15  C16   168.11  30.0  2
 H0U  Var_20    O01  S02  N01  C07    42.39  30.0  3
 H0U  Var_21    O02  S02  N01  C07   172.51  30.0  3
 H0U  Var_22    H18  N01  S02  C12   155.04  30.0  2
 H0U  Var_23    H18  N01  S02  O01   -89.88  30.0  2
 H0U  Var_24    H18  N01  S02  O02    40.24  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
 H0U  plan-1  C01  0.020
 H0U  plan-1  C19  0.020
 H0U  plan-1  C02  0.020
 H0U  plan-1  C03  0.020
 H0U  plan-1  C04  0.020
 H0U  plan-1  C05  0.020
 H0U  plan-1  N02  0.020
 H0U  plan-1  S01  0.020
 H0U  plan-1  H7   0.020
 H0U  plan-1  H8   0.020
 H0U  plan-2  C07  0.020
 H0U  plan-2  C09  0.020
 H0U  plan-2  C10  0.020
 H0U  plan-2  C04  0.020
 H0U  plan-2  C05  0.020
 H0U  plan-2  C06  0.020
 H0U  plan-2  C08  0.020
 H0U  plan-2  C11  0.020
 H0U  plan-2  H1   0.020
 H0U  plan-2  H2   0.020
 H0U  plan-2  H9   0.020
 H0U  plan-2  N01  0.020
 H0U  plan-3  C12  0.020
 H0U  plan-3  C14  0.020
 H0U  plan-3  C15  0.020
 H0U  plan-3  C17  0.020
 H0U  plan-3  C13  0.020
 H0U  plan-3  C16  0.020
 H0U  plan-3  C18  0.020
 H0U  plan-3  S02  0.020
 H0U  plan-3  H3   0.020
 H0U  plan-3  H4   0.020
 H0U  plan-3  H13  0.020
 H0U  plan-3  H14  0.020
 H0U  plan-4  C07  0.020
 H0U  plan-4  S02  0.020
 H0U  plan-4  H18  0.020
 H0U  plan-4  N01  0.020

