# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:41:00 2022
#   Inital geometry file: a 129 line input string
#   Ligand name: 4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1ccc(N2CC[C@H](N[S](=O)(=O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1
#
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
 48U  48U  4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide  ligand  49  30  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_48U
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
 48U  C8   C   CH3   0  -0.525   5.6894   3.1929  -0.9346
 48U  C5   C   C1    0  -0.153  -2.8557   0.2988  -0.7829
 48U  C6   C   C1    0  -0.519  -2.6193  -0.4275   0.3119
 48U  N1   N   NC1   0  -0.743  -2.2705  -3.1473   0.2590
 48U  C2   C   CR15  0  -0.117  -1.6820   3.4962  -2.2647
 48U  N3   N   NT    0  -0.437   4.6993   2.2488  -0.4541
 48U  C4   C   CR5   0  -0.170  -2.2119   1.5452  -1.1061
 48U  C7   C   CH3   0  -0.534   3.6721   2.8150   0.3986
 48U  C28  C   C     0   0.522   4.9285   0.9336  -0.6139
 48U  O4   O   O     0  -0.486   5.9698   0.4902  -1.0808
 48U  C27  C   CR6   0  -0.051   3.8335  -0.0193  -0.2423
 48U  C26  C   CR16  0  -0.427   2.5517   0.1369  -0.7600
 48U  C22  C   CR6   0   0.565   1.6002  -0.8165  -0.4707
 48U  F1   F   F     0  -0.295   0.3726  -0.6954  -0.9838
 48U  C15  C   CR6   0   0.155   1.8715  -1.9105   0.3402
 48U  C21  C   CR16  0  -0.262   3.1557  -2.0579   0.8431
 48U  C24  C   CR16  0  -0.285   4.1386  -1.1294   0.5383
 48U  N2   N   NR5   0  -0.568   0.8466  -2.8302   0.6270
 48U  C50  C   CR5   0   0.562  -0.1982  -2.5068   1.4222
 48U  O3   O   O     0  -0.461  -0.2793  -1.5138   2.1164
 48U  C12  C   CR15  0  -0.234  -1.2702  -3.5801   1.2297
 48U  C13  C   CH2   0  -0.503  -0.4691  -4.7486   0.6677
 48U  C14  C   CH2   0  -0.284   0.6827  -4.0871  -0.0907
 48U  O2   O   OS    0  -0.661  -3.7174  -2.0944   1.9805
 48U  O1   O   OS    0  -0.653  -4.4263  -2.1407  -0.4387
 48U  S2   S   S2    0   0.300  -0.9547   2.2381  -0.1387
 48U  C1   C   CR5   0  -0.249  -0.8185   3.5677  -1.2154
 48U  CL1  CL  CL    0  -0.056   0.3185   4.7995  -0.9111
 48U  C3   C   CR15  0  -0.215  -2.4794   2.3307  -2.1964
 48U  H1   H   HCH3  0   0.249   5.2020   4.1490  -1.1162
 48U  H2   H   HCH3  0   0.243   6.4875   3.3472  -0.2050
 48U  H3   H   HCH3  0   0.254   6.1320   2.8521  -1.8666
 48U  H4   H   H     0   0.301  -3.5757  -0.0426  -1.5188
 48U  H5   H   H     0   0.322  -1.9170  -0.1493   1.0871
 48U  H6   H   HNC1  0   0.423  -1.9957  -3.1857  -0.7170
 48U  H8   H   HCH3  0   0.235   2.9612   3.4063  -0.1805
 48U  H9   H   HCH3  0   0.266   3.1268   2.0483   0.9388
 48U  H10  H   HCH3  0   0.260   4.1363   3.4711   1.1365
 48U  H11  H   HCR6  0   0.290   2.2945   0.9762  -1.3941
 48U  H12  H   HCR6  0   0.283   3.3813  -2.9070   1.4750
 48U  H13  H   HCR6  0   0.273   5.1383  -1.2609   0.9294
 48U  H14  H   HCR5  0   0.313  -1.7659  -3.8199   2.1678
 48U  H15  H   HCH2  0   0.286  -0.0748  -5.3325   1.4994
 48U  H16  H   HCH2  0   0.284  -1.0620  -5.4111   0.0402
 48U  H17  H   HCH2  0   0.260   0.4475  -3.9056  -1.1430
 48U  H18  H   HCH2  0   0.278   1.5964  -4.6785  -0.0503
 48U  H19  H   HCR5  0   0.288  -3.2293   2.0759  -2.9323
 48U  S1   S   S     0   1.376  -3.3911  -1.9783   0.5688
 48U  H7   H   HCR5  0   0.297  -1.7437   4.2376  -3.0469

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
 48U  C7   N3   single    1.450  0.020  1.450
 48U  O4   C28  double    1.224  0.020  1.224
 48U  C28  N3   single    1.345  0.020  1.345
 48U  C28  C27  single    1.498  0.020  1.498
 48U  N3   C8   single    1.450  0.020  1.450
 48U  C24  C27  aromatic  1.391  0.020  1.391
 48U  C24  C21  aromatic  1.386  0.020  1.386
 48U  C27  C26  aromatic  1.391  0.020  1.391
 48U  C21  C15  aromatic  1.387  0.020  1.387
 48U  C26  C22  aromatic  1.378  0.020  1.378
 48U  C15  C22  aromatic  1.389  0.020  1.389
 48U  C15  N2   single    1.407  0.020  1.407
 48U  C22  F1   single    1.336  0.020  1.336
 48U  N2   C50  single    1.352  0.020  1.352
 48U  N2   C14  single    1.457  0.020  1.457
 48U  O3   C50  double    1.214  0.020  1.214
 48U  C50  C12  single    1.529  0.020  1.529
 48U  C14  C13  single    1.530  0.020  1.530
 48U  C13  C12  single    1.524  0.020  1.524
 48U  N1   C12  single    1.459  0.020  1.459
 48U  N1   S1   single    1.649  0.020  1.649
 48U  O2   S1   double    1.454  0.020  1.454
 48U  S1   C6   single    1.751  0.020  1.751
 48U  S1   O1   double    1.454  0.020  1.454
 48U  C6   C5   double    1.335  0.020  1.335
 48U  S2   C4   aromatic  1.731  0.020  1.731
 48U  S2   C1   aromatic  1.716  0.020  1.716
 48U  C5   C4   single    1.440  0.020  1.440
 48U  C4   C3   aromatic  1.370  0.020  1.370
 48U  CL1  C1   single    1.704  0.020  1.704
 48U  C1   C2   aromatic  1.361  0.020  1.361
 48U  C3   C2   aromatic  1.414  0.020  1.414
 48U  C8   H1   single    0.970  0.020  1.090
 48U  C8   H2   single    0.970  0.020  1.090
 48U  C8   H3   single    0.970  0.020  1.090
 48U  C5   H4   single    0.930  0.020  1.080
 48U  C6   H5   single    0.930  0.020  1.080
 48U  N1   H6   single    0.890  0.020  1.040
 48U  C2   H7   single    0.930  0.020  1.080
 48U  C7   H8   single    0.970  0.020  1.090
 48U  C7   H9   single    0.970  0.020  1.090
 48U  C7   H10  single    0.970  0.020  1.090
 48U  C26  H11  single    0.930  0.020  1.080
 48U  C21  H12  single    0.930  0.020  1.080
 48U  C24  H13  single    0.930  0.020  1.080
 48U  C12  H14  single    0.970  0.020  1.090
 48U  C13  H15  single    0.970  0.020  1.090
 48U  C13  H16  single    0.970  0.020  1.090
 48U  C14  H17  single    0.970  0.020  1.090
 48U  C14  H18  single    0.970  0.020  1.090
 48U  C3   H19  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
 48U  H3   C8   H2   108.64  3.000
 48U  H3   C8   H1   108.35  3.000
 48U  H2   C8   H1   108.33  3.000
 48U  H3   C8   N3   110.99  3.000
 48U  H2   C8   N3   111.69  3.000
 48U  H1   C8   N3   108.75  3.000
 48U  H4   C5   C4   114.65  3.000
 48U  H4   C5   C6   120.18  3.000
 48U  C4   C5   C6   125.17  3.000
 48U  H5   C6   S1   114.11  3.000
 48U  H5   C6   C5   124.22  3.000
 48U  S1   C6   C5   121.61  3.000
 48U  H6   N1   S1   113.06  3.000
 48U  H6   N1   C12  116.29  3.000
 48U  S1   N1   C12  123.45  3.000
 48U  H7   C2   C3   124.68  3.000
 48U  H7   C2   C1   123.98  3.000
 48U  C3   C2   C1   111.34  3.000
 48U  C28  N3   C7   124.92  3.000
 48U  C28  N3   C8   118.76  3.000
 48U  C7   N3   C8   115.11  3.000
 48U  C3   C4   S2   110.92  3.000
 48U  C3   C4   C5   125.99  3.000
 48U  S2   C4   C5   123.08  3.000
 48U  H10  C7   H9   107.58  3.000
 48U  H10  C7   H8   108.08  3.000
 48U  H9   C7   H8   108.64  3.000
 48U  H10  C7   N3   109.34  3.000
 48U  H9   C7   N3   111.90  3.000
 48U  H8   C7   N3   111.17  3.000
 48U  C27  C28  O4   119.07  3.000
 48U  C27  C28  N3   117.91  3.000
 48U  O4   C28  N3   122.99  3.000
 48U  C24  C27  C26  120.04  3.000
 48U  C26  C27  C28  120.64  3.000
 48U  C24  C27  C28  119.11  3.000
 48U  H11  C26  C22  119.69  3.000
 48U  H11  C26  C27  121.58  3.000
 48U  C22  C26  C27  118.72  3.000
 48U  C15  C22  F1   118.37  3.000
 48U  F1   C22  C26  119.43  3.000
 48U  C15  C22  C26  122.20  3.000
 48U  N2   C15  C21  122.09  3.000
 48U  N2   C15  C22  119.47  3.000
 48U  C21  C15  C22  118.45  3.000
 48U  H12  C21  C24  120.41  3.000
 48U  H12  C21  C15  119.22  3.000
 48U  C24  C21  C15  120.37  3.000
 48U  H13  C24  C21  119.64  3.000
 48U  H13  C24  C27  120.18  3.000
 48U  C21  C24  C27  120.17  3.000
 48U  C14  N2   C50  114.16  3.000
 48U  C14  N2   C15  123.07  3.000
 48U  C50  N2   C15  121.77  3.000
 48U  C12  C50  O3   126.81  3.000
 48U  C12  C50  N2   107.44  3.000
 48U  O3   C50  N2   125.69  3.000
 48U  H14  C12  C13  112.86  3.000
 48U  H14  C12  C50  111.44  3.000
 48U  C13  C12  C50  102.48  3.000
 48U  H14  C12  N1   109.06  3.000
 48U  C13  C12  N1   110.02  3.000
 48U  C50  C12  N1   110.86  3.000
 48U  H16  C13  H15  108.12  3.000
 48U  H16  C13  C14  112.81  3.000
 48U  H15  C13  C14  109.73  3.000
 48U  H16  C13  C12  113.14  3.000
 48U  H15  C13  C12  108.64  3.000
 48U  C14  C13  C12  104.30  3.000
 48U  H18  C14  H17  107.84  3.000
 48U  H18  C14  C13  112.24  3.000
 48U  H17  C14  C13  112.77  3.000
 48U  H18  C14  N2   110.85  3.000
 48U  H17  C14  N2   110.80  3.000
 48U  C13  C14  N2   102.33  3.000
 48U  C1   S2   C4    90.98  3.000
 48U  CL1  C1   S2   120.07  3.000
 48U  CL1  C1   C2   126.81  3.000
 48U  S2   C1   C2   113.12  3.000
 48U  H19  C3   C4   122.82  3.000
 48U  H19  C3   C2   123.54  3.000
 48U  C4   C3   C2   113.64  3.000
 48U  O1   S1   O2   120.28  3.000
 48U  O1   S1   N1   105.94  3.000
 48U  O2   S1   N1   106.17  3.000
 48U  O1   S1   C6   108.13  3.000
 48U  O2   S1   C6   108.19  3.000
 48U  N1   S1   C6   107.50  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
 48U  CONST_01  C4   S2   C1   C2      0.00   0.0  0
 48U  CONST_02  S2   C4   C3   C2      0.00   0.0  0
 48U  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 48U  CONST_04  C15  C21  C24  C27     0.00   0.0  0
 48U  CONST_05  C15  C22  C26  C27     0.00   0.0  0
 48U  CONST_06  C21  C24  C27  C26     0.00   0.0  0
 48U  CONST_07  C21  C15  C22  C26     0.00   0.0  0
 48U  CONST_08  C24  C27  C26  C22     0.00   0.0  0
 48U  CONST_09  C24  C21  C15  C22     0.00   0.0  0
 48U  CONST_10  C3   C2   C1   S2      0.00   0.0  0
 48U  CONST_11  C3   C4   S2   C1      0.00   0.0  0
 48U  CONST_12  N2   C15  C22  C26   180.00   0.0  0
 48U  CONST_13  N2   C15  C21  C24   180.00   0.0  0
 48U  CONST_14  C12  C50  N2   C15   180.00   0.0  0
 48U  CONST_15  C14  N2   C50  C12     0.00   0.0  0
 48U  CONST_16  C1   S2   C4   C5    180.00   0.0  0
 48U  CONST_17  C2   C3   C4   C5    180.00   0.0  0
 48U  CONST_18  CL1  C1   S2   C4    180.00   0.0  0
 48U  CONST_19  C21  C24  C27  C28   180.00   0.0  0
 48U  CONST_20  C22  C26  C27  C28   180.00   0.0  0
 48U  CONST_21  F1   C22  C26  C27   180.00   0.0  0
 48U  CONST_22  C21  C15  C22  F1    180.00   0.0  0
 48U  CONST_23  N2   C15  C22  F1      0.00   0.0  0
 48U  CONST_24  C3   C2   C1   CL1   180.00   0.0  0
 48U  CONST_25  O3   C50  N2   C15     0.00   0.0  0
 48U  CONST_26  C14  N2   C50  O3    180.00   0.0  0
 48U  CONST_27  H7   C2   C3   C4    180.00   0.0  0
 48U  CONST_28  H12  C21  C24  C27   180.00   0.0  0
 48U  CONST_29  H13  C24  C27  C26   180.00   0.0  0
 48U  CONST_30  H11  C26  C22  C15   180.00   0.0  0
 48U  CONST_31  H19  C3   C4   S2    180.00   0.0  0
 48U  CONST_32  C27  C28  N3   C8    180.00   0.0  0
 48U  CONST_34  O4   C28  N3   C8      0.00   0.0  0
 48U  Var_01    C50  N2   C15  C22   -69.85  30.0  2
 48U  Var_02    C13  C14  N2   C15   175.42  30.0  1
 48U  Var_03    C12  C13  C14  N2     27.87  30.0  1
 48U  Var_04    S2   C4   C5   C6      3.56  30.0  2
 48U  Var_05    C24  C27  C28  N3   -132.71  30.0  2
 48U  Var_06    S1   C6   C5   C4   -176.49   0.0  2
 48U  Var_07    C12  N1   S1   C6     82.23  30.0  1
 48U  Var_08    N1   S1   C6   C5    103.85  30.0  2
 48U  Var_09    H8   C7   N3   C8     73.70  30.0  3
 48U  Var_10    H1   C8   N3   C7    -35.45  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 48U  chir_01  C12  C50  C13  N1  positiv

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
 48U  plan-1  C5   0.020
 48U  plan-1  C2   0.020
 48U  plan-1  C4   0.020
 48U  plan-1  S2   0.020
 48U  plan-1  C1   0.020
 48U  plan-1  CL1  0.020
 48U  plan-1  C3   0.020
 48U  plan-1  H19  0.020
 48U  plan-1  H7   0.020
 48U  plan-2  C28  0.020
 48U  plan-2  C27  0.020
 48U  plan-2  C26  0.020
 48U  plan-2  C22  0.020
 48U  plan-2  F1   0.020
 48U  plan-2  C15  0.020
 48U  plan-2  C21  0.020
 48U  plan-2  C24  0.020
 48U  plan-2  N2   0.020
 48U  plan-2  H11  0.020
 48U  plan-2  H12  0.020
 48U  plan-2  H13  0.020
 48U  plan-3  C8   0.020
 48U  plan-3  N3   0.020
 48U  plan-3  C7   0.020
 48U  plan-3  C28  0.020
 48U  plan-3  O4   0.020
 48U  plan-3  C27  0.020
 48U  plan-4  C15  0.020
 48U  plan-4  N2   0.020
 48U  plan-4  C50  0.020
 48U  plan-4  O3   0.020
 48U  plan-4  C12  0.020
 48U  plan-4  C14  0.020
 48U  plan-5  C5   0.020
 48U  plan-5  C6   0.020
 48U  plan-5  C4   0.020
 48U  plan-5  H4   0.020
 48U  plan-5  H5   0.020
 48U  plan-5  S1   0.020

