# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:54:42 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N(C)C)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
 461  461  (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide  ligand  53  30  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_461
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
 461  CL1   CL  CL    0  -0.059   2.5386  -5.2584  -0.2476
 461  C1    C   CR5   0  -0.244   3.1701  -3.7264  -0.6389
 461  C2    C   CR15  0  -0.117   4.1148  -3.4481  -1.5782
 461  C3    C   CR15  0  -0.214   4.3974  -2.0641  -1.6308
 461  S2    S   S2    0   0.297   2.6121  -2.3290   0.1886
 461  C4    C   CR5   0  -0.172   3.6699  -1.3210  -0.7387
 461  C5    C   C1    0  -0.157   3.7471   0.1067  -0.5712
 461  C6    C   C1    0  -0.519   3.0477   0.8263   0.3098
 461  S1    S   S     0   1.377   3.2257   2.5652   0.4092
 461  O2    O   OS    0  -0.661   3.3696   2.9214   1.8118
 461  O1    O   OS    0  -0.653   4.2359   2.9746  -0.5524
 461  N1    N   NC1   0  -0.741   1.8130   3.2360  -0.0953
 461  C12   C   CH1   0  -0.246   0.6648   3.4529   0.7711
 461  C13   C   CH2   0  -0.487  -0.2990   4.4628   0.1556
 461  C14   C   CH2   0  -0.281  -1.3021   3.6094  -0.6194
 461  C50   C   C     0   0.573  -0.1901   2.1898   0.8992
 461  O3    O   O     0  -0.466   0.0813   1.1999   1.5490
 461  N2    N   NT    0  -0.568  -1.2762   2.3488   0.1115
 461  C15   C   CR6   0   0.143  -2.2221   1.3298  -0.0981
 461  C21   C   CR6   0   0.546  -3.0198   0.8791   0.9462
 461  F1    F   F     0  -0.302  -2.8771   1.4432   2.1518
 461  C22   C   CR16  0  -0.259  -2.4040   0.7561  -1.3489
 461  C26   C   CR16  0  -0.327  -3.3583  -0.2320  -1.5395
 461  C27   C   CR6   0   0.114  -4.1384  -0.6819  -0.4808
 461  C24   C   CR16  0  -0.455  -3.9596  -0.1141   0.7775
 461  C28   C   CH1   0  -0.099  -5.1317  -1.8073  -0.6722
 461  C7    C   CH3   0  -0.684  -4.5087  -3.0991  -0.1434
 461  N3    N   NT    0  -0.406  -6.3913  -1.4826  -0.0160
 461  C11   C   CH3   0  -0.524  -7.0190  -0.3309  -0.6345
 461  C10   C   CH3   0  -0.529  -7.3270  -2.5884   0.0250
 461  H2    H   HCR5  0   0.296   4.5847  -4.1941  -2.2010
 461  H3    H   HCR5  0   0.289   5.1178  -1.6248  -2.3069
 461  H51C  H   H     0   0.302   4.4470   0.5995  -1.2376
 461  H61C  H   H     0   0.321   2.3279   0.4151   1.0074
 461  H1    H   HNC1  0   0.425   1.6256   3.0961  -1.0821
 461  H12   H   HCH1  0   0.315   1.0246   3.7693   1.7481
 461  H131  H   HCH2  0   0.282  -0.8122   4.9943   0.9568
 461  H132  H   HCH2  0   0.281   0.2042   5.1980  -0.4690
 461  H141  H   HCH2  0   0.274  -2.3050   4.0334  -0.6114
 461  H142  H   HCH2  0   0.256  -1.0068   3.4627  -1.6618
 461  H22   H   HCR6  0   0.275  -1.7965   1.0896  -2.1807
 461  H24   H   HCR6  0   0.272  -4.5694  -0.4275   1.6158
 461  H26   H   HCR6  0   0.258  -3.4903  -0.6595  -2.5255
 461  H28   H   HCH1  0   0.213  -5.2841  -1.9362  -1.7595
 461  H71C  H   HCH3  0   0.231  -4.4227  -3.0757   0.9445
 461  H72C  H   HCH3  0   0.242  -5.0861  -3.9788  -0.4264
 461  H73C  H   HCH3  0   0.247  -3.5084  -3.2238  -0.5572
 461  H111  H   HCH3  0   0.195  -7.3008  -0.5082  -1.6842
 461  H112  H   HCH3  0   0.235  -7.9247  -0.0658  -0.0880
 461  H113  H   HCH3  0   0.239  -6.3572   0.5347  -0.6101
 461  H101  H   HCH3  0   0.242  -6.9397  -3.4179   0.6138
 461  H102  H   HCH3  0   0.238  -8.2478  -2.2576   0.5064
 461  H103  H   HCH3  0   0.194  -7.5939  -2.9726  -0.9717

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
 461  CL1  C1    single    1.703  0.020  1.703
 461  C1   C2    aromatic  1.361  0.020  1.361
 461  C1   S2    aromatic  1.717  0.020  1.717
 461  C2   C3    aromatic  1.413  0.020  1.413
 461  C3   C4    aromatic  1.370  0.020  1.370
 461  S2   C4    aromatic  1.731  0.020  1.731
 461  C4   C5    single    1.440  0.020  1.440
 461  C5   C6    double    1.335  0.020  1.335
 461  C6   S1    single    1.751  0.020  1.751
 461  S1   O2    double    1.454  0.020  1.454
 461  S1   O1    double    1.454  0.020  1.454
 461  S1   N1    single    1.643  0.020  1.643
 461  N1   C12   single    1.455  0.020  1.455
 461  C12  C13   single    1.526  0.020  1.526
 461  C12  C50   single    1.531  0.020  1.531
 461  C13  C14   single    1.528  0.020  1.528
 461  C14  N2    single    1.457  0.020  1.457
 461  C50  O3    double    1.215  0.020  1.215
 461  C50  N2    single    1.351  0.020  1.351
 461  N2   C15   single    1.406  0.020  1.406
 461  C15  C21   aromatic  1.389  0.020  1.389
 461  C15  C22   aromatic  1.388  0.020  1.388
 461  C21  F1    single    1.339  0.020  1.339
 461  C21  C24   aromatic  1.378  0.020  1.378
 461  C22  C26   aromatic  1.387  0.020  1.387
 461  C26  C27   aromatic  1.390  0.020  1.390
 461  C27  C24   aromatic  1.392  0.020  1.392
 461  C27  C28   single    1.513  0.020  1.513
 461  C28  C7    single    1.529  0.020  1.529
 461  C28  N3    single    1.457  0.020  1.457
 461  N3   C11   single    1.450  0.020  1.450
 461  N3   C10   single    1.449  0.020  1.449
 461  C2   H2    single    0.930  0.020  1.080
 461  C3   H3    single    0.930  0.020  1.080
 461  C5   H51C  single    0.930  0.020  1.080
 461  C6   H61C  single    0.930  0.020  1.080
 461  N1   H1    single    0.890  0.020  1.040
 461  C12  H12   single    0.970  0.020  1.090
 461  C13  H131  single    0.970  0.020  1.090
 461  C13  H132  single    0.970  0.020  1.090
 461  C14  H141  single    0.970  0.020  1.090
 461  C14  H142  single    0.970  0.020  1.090
 461  C22  H22   single    0.930  0.020  1.080
 461  C24  H24   single    0.930  0.020  1.080
 461  C26  H26   single    0.930  0.020  1.080
 461  C28  H28   single    0.970  0.020  1.090
 461  C7   H71C  single    0.970  0.020  1.090
 461  C7   H72C  single    0.970  0.020  1.090
 461  C7   H73C  single    0.970  0.020  1.090
 461  C11  H111  single    0.970  0.020  1.090
 461  C11  H112  single    0.970  0.020  1.090
 461  C11  H113  single    0.970  0.020  1.090
 461  C10  H101  single    0.970  0.020  1.090
 461  C10  H102  single    0.970  0.020  1.090
 461  C10  H103  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
 461  S2    C1   C2    113.06  3.000
 461  S2    C1   CL1   120.06  3.000
 461  C2    C1   CL1   126.87  3.000
 461  H2    C2   C3    124.62  3.000
 461  H2    C2   C1    123.99  3.000
 461  C3    C2   C1    111.39  3.000
 461  H3    C3   C4    122.71  3.000
 461  H3    C3   C2    123.66  3.000
 461  C4    C3   C2    113.62  3.000
 461  C4    S2   C1     90.98  3.000
 461  C5    C4   S2    123.24  3.000
 461  C5    C4   C3    125.82  3.000
 461  S2    C4   C3    110.94  3.000
 461  H51C  C5   C6    119.89  3.000
 461  H51C  C5   C4    114.43  3.000
 461  C6    C5   C4    125.67  3.000
 461  H61C  C6   S1    114.07  3.000
 461  H61C  C6   C5    124.63  3.000
 461  S1    C6   C5    121.30  3.000
 461  N1    S1   O1    106.22  3.000
 461  N1    S1   O2    106.33  3.000
 461  O1    S1   O2    120.02  3.000
 461  N1    S1   C6    107.50  3.000
 461  O1    S1   C6    108.23  3.000
 461  O2    S1   C6    107.94  3.000
 461  H1    N1   C12   117.01  3.000
 461  H1    N1   S1    113.66  3.000
 461  C12   N1   S1    123.82  3.000
 461  H12   C12  C50   110.46  3.000
 461  H12   C12  C13   112.25  3.000
 461  C50   C12  C13   103.13  3.000
 461  H12   C12  N1    108.48  3.000
 461  C50   C12  N1    111.58  3.000
 461  C13   C12  N1    110.92  3.000
 461  H132  C13  H131  108.07  3.000
 461  H132  C13  C14   112.94  3.000
 461  H131  C13  C14   109.64  3.000
 461  H132  C13  C12   112.75  3.000
 461  H131  C13  C12   108.89  3.000
 461  C14   C13  C12   104.46  3.000
 461  H142  C14  H141  107.94  3.000
 461  H142  C14  N2    110.93  3.000
 461  H141  C14  N2    110.46  3.000
 461  H142  C14  C13   112.41  3.000
 461  H141  C14  C13   112.55  3.000
 461  N2    C14  C13   102.53  3.000
 461  N2    C50  O3    125.97  3.000
 461  N2    C50  C12   107.64  3.000
 461  O3    C50  C12   126.33  3.000
 461  C15   N2   C50   122.85  3.000
 461  C15   N2   C14   122.69  3.000
 461  C50   N2   C14   114.11  3.000
 461  C22   C15  C21   117.91  3.000
 461  C22   C15  N2    121.47  3.000
 461  C21   C15  N2    120.62  3.000
 461  C24   C21  F1    119.13  3.000
 461  C24   C21  C15   122.24  3.000
 461  F1    C21  C15   118.62  3.000
 461  H22   C22  C26   120.00  3.000
 461  H22   C22  C15   119.44  3.000
 461  C26   C22  C15   120.56  3.000
 461  H26   C26  C27   119.83  3.000
 461  H26   C26  C22   119.36  3.000
 461  C27   C26  C22   120.80  3.000
 461  C28   C27  C24   120.13  3.000
 461  C28   C27  C26   120.85  3.000
 461  C24   C27  C26   118.98  3.000
 461  H24   C24  C27   120.62  3.000
 461  H24   C24  C21   119.87  3.000
 461  C27   C24  C21   119.49  3.000
 461  H28   C28  N3    110.47  3.000
 461  H28   C28  C7    107.33  3.000
 461  N3    C28  C7    112.64  3.000
 461  H28   C28  C27   107.56  3.000
 461  N3    C28  C27   110.17  3.000
 461  C7    C28  C27   108.50  3.000
 461  H73C  C7   H72C  107.19  3.000
 461  H73C  C7   H71C  107.98  3.000
 461  H72C  C7   H71C  108.54  3.000
 461  H73C  C7   C28   109.84  3.000
 461  H72C  C7   C28   112.11  3.000
 461  H71C  C7   C28   111.02  3.000
 461  C10   N3   C11   109.79  3.000
 461  C10   N3   C28   113.63  3.000
 461  C11   N3   C28   111.05  3.000
 461  H113  C11  H112  107.46  3.000
 461  H113  C11  H111  107.73  3.000
 461  H112  C11  H111  107.72  3.000
 461  H113  C11  N3    111.00  3.000
 461  H112  C11  N3    109.81  3.000
 461  H111  C11  N3    112.92  3.000
 461  H103  C10  H102  107.51  3.000
 461  H103  C10  H101  108.06  3.000
 461  H102  C10  H101  107.02  3.000
 461  H103  C10  N3    113.41  3.000
 461  H102  C10  N3    109.04  3.000
 461  H101  C10  N3    111.53  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
 461  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 461  CONST_02  C3    C4   S2   C1      0.00   0.0  0
 461  CONST_03  C4    S2   C1   C2      0.00   0.0  0
 461  CONST_04  S2    C4   C3   C2      0.00   0.0  0
 461  CONST_05  S2    C1   C2   C3      0.00   0.0  0
 461  CONST_06  C27   C24  C21  C15     0.00   0.0  0
 461  CONST_07  C27   C26  C22  C15     0.00   0.0  0
 461  CONST_08  C26   C22  C15  C21     0.00   0.0  0
 461  CONST_09  C26   C27  C24  C21     0.00   0.0  0
 461  CONST_10  C24   C21  C15  C22     0.00   0.0  0
 461  CONST_11  C24   C27  C26  C22     0.00   0.0  0
 461  CONST_12  C24   C21  C15  N2    180.00   0.0  0
 461  CONST_13  C26   C22  C15  N2    180.00   0.0  0
 461  CONST_14  C14   N2   C50  C12     0.00   0.0  0
 461  CONST_15  C15   N2   C50  C12   180.00   0.0  0
 461  CONST_16  C3    C2   C1   CL1   180.00   0.0  0
 461  CONST_17  C4    S2   C1   CL1   180.00   0.0  0
 461  CONST_18  C5    C4   S2   C1    180.00   0.0  0
 461  CONST_19  C5    C4   C3   C2    180.00   0.0  0
 461  CONST_20  F1    C21  C15  N2      0.00   0.0  0
 461  CONST_21  C28   C27  C24  C21   180.00   0.0  0
 461  CONST_22  C22   C15  C21  F1    180.00   0.0  0
 461  CONST_23  C27   C24  C21  F1    180.00   0.0  0
 461  CONST_24  C28   C27  C26  C22   180.00   0.0  0
 461  CONST_25  O3    C50  N2   C14   180.00   0.0  0
 461  CONST_26  C15   N2   C50  O3      0.00   0.0  0
 461  CONST_27  H3    C3   C2   C1    180.00   0.0  0
 461  CONST_28  H2    C2   C1   S2    180.00   0.0  0
 461  CONST_29  H22   C22  C15  N2      0.00   0.0  0
 461  CONST_30  H24   C24  C21  C15   180.00   0.0  0
 461  CONST_31  H26   C26  C22  C15   180.00   0.0  0
 461  CONST_32  S1    C6   C5   C4    180.00   0.0  0
 461  CONST_33  H61C  C6   C5   C4      0.00   0.0  0
 461  CONST_34  H51C  C5   C6   S1      0.00   0.0  0
 461  Var_01    N2    C14  C13  C12    27.26  30.0  1
 461  Var_02    C50   N2   C14  C13   -18.22  30.0  1
 461  Var_03    C21   C15  N2   C14  -120.93  30.0  2
 461  Var_04    C6    C5   C4   C3   -179.19  30.0  2
 461  Var_05    C12   N1   S1   C6     85.24  30.0  3
 461  Var_06    O2    S1   C6   C5   -133.19  30.0  3
 461  Var_07    H111  C11  N3   C28    63.48  30.0  3
 461  Var_08    H101  C10  N3   C28    63.45  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
 461  chir_01  C12  N1   C13  C50  negativ
 461  chir_02  C28  C27  C7   N3   negativ

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
 461  plan-1  CL1   0.020
 461  plan-1  C1    0.020
 461  plan-1  C2    0.020
 461  plan-1  C3    0.020
 461  plan-1  S2    0.020
 461  plan-1  C4    0.020
 461  plan-1  C5    0.020
 461  plan-1  H2    0.020
 461  plan-1  H3    0.020
 461  plan-2  N2    0.020
 461  plan-2  C15   0.020
 461  plan-2  C21   0.020
 461  plan-2  F1    0.020
 461  plan-2  C22   0.020
 461  plan-2  C26   0.020
 461  plan-2  C27   0.020
 461  plan-2  C24   0.020
 461  plan-2  C28   0.020
 461  plan-2  H22   0.020
 461  plan-2  H24   0.020
 461  plan-2  H26   0.020
 461  plan-3  C12   0.020
 461  plan-3  C14   0.020
 461  plan-3  C50   0.020
 461  plan-3  O3    0.020
 461  plan-3  N2    0.020
 461  plan-3  C15   0.020
 461  plan-4  C4    0.020
 461  plan-4  C5    0.020
 461  plan-4  C6    0.020
 461  plan-4  S1    0.020
 461  plan-4  H51C  0.020
 461  plan-4  H61C  0.020

