# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:46:52 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1S)-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
 898  898  (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1S)-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_898
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
 898  CL1   CL  CL    0  -0.060   1.5444  -5.2231   0.1732
 898  C1    C   CR5   0  -0.244   2.2699  -3.7993  -0.4144
 898  C2    C   CR15  0  -0.118   3.0247  -3.6716  -1.5397
 898  C3    C   CR15  0  -0.214   3.4642  -2.3398  -1.7172
 898  S2    S   S2    0   0.298   2.0809  -2.3221   0.4402
 898  C4    C   CR5   0  -0.173   3.0415  -1.4864  -0.7322
 898  C5    C   C1    0  -0.160   3.3293  -0.0780  -0.6540
 898  C6    C   C1    0  -0.513   2.9254   0.7429   0.3185
 898  S1    S   S     0   1.377   3.3119   2.4505   0.2899
 898  O2    O   OS    0  -0.662   3.6467   2.8467   1.6480
 898  O1    O   OS    0  -0.654   4.2471   2.6902  -0.7967
 898  N1    N   NC1   0  -0.738   1.9470   3.2766  -0.1116
 898  C12   C   CH1   0  -0.251   0.8695   3.5677   0.8245
 898  C13   C   CH2   0  -0.488  -0.0388   4.6572   0.2662
 898  C14   C   CH2   0  -0.283  -1.0984   3.8921  -0.5270
 898  C50   C   C     0   0.568  -0.0788   2.3741   0.9628
 898  O3    O   O     0  -0.460   0.1128   1.3704   1.6184
 898  N2    N   NT    0  -0.567  -1.1444   2.6106   0.1647
 898  C15   C   CR6   0   0.142  -2.1248   1.6377  -0.1021
 898  C21   C   CR6   0   0.546  -2.9954   1.2124   0.8922
 898  F1    F   F     0  -0.302  -2.9014   1.7659   2.1075
 898  C22   C   CR16  0  -0.255  -2.2477   1.0676  -1.3619
 898  C26   C   CR16  0  -0.326  -3.2118   0.1026  -1.6082
 898  C27   C   CR6   0   0.111  -4.0676  -0.3218  -0.5980
 898  C24   C   CR16  0  -0.457  -3.9520   0.2459   0.6670
 898  C28   C   CH1   0  -0.094  -5.1520  -1.3387  -0.8829
 898  C8    C   CH3   0  -0.685  -6.4617  -0.5889  -1.1281
 898  N3    N   NT    0  -0.407  -5.2433  -2.2969   0.2096
 898  C9    C   CH3   0  -0.528  -6.3963  -3.1708   0.1210
 898  C7    C   CH3   0  -0.524  -4.0334  -3.0905   0.3096
 898  H2    H   HCR5  0   0.296   3.2536  -4.4883  -2.2076
 898  H3    H   HCR5  0   0.288   4.0739  -2.0169  -2.5496
 898  H51C  H   H     0   0.301   3.9237   0.3061  -1.4761
 898  H61C  H   H     0   0.321   2.3228   0.4404   1.1660
 898  H1    H   HNC1  0   0.422   1.6835   3.1648  -1.0849
 898  H12   H   HCH1  0   0.315   1.3043   3.8361   1.7854
 898  H131  H   HCH2  0   0.282  -0.5099   5.1832   1.0967
 898  H132  H   HCH2  0   0.281   0.4979   5.3865  -0.3370
 898  H141  H   HCH2  0   0.275  -2.0727   4.3778  -0.4975
 898  H142  H   HCH2  0   0.257  -0.8215   3.7615  -1.5767
 898  H22   H   HCR6  0   0.275  -1.5746   1.3757  -2.1520
 898  H24   H   HCR6  0   0.271  -4.6012  -0.0714   1.4739
 898  H26   H   HCR6  0   0.258  -3.2859  -0.3351  -2.5961
 898  H28   H   HCH1  0   0.212  -4.8856  -1.8498  -1.8261
 898  H81C  H   HCH3  0   0.231  -6.8362  -0.1388  -0.2073
 898  H82C  H   HCH3  0   0.248  -6.2944   0.2101  -1.8499
 898  H83C  H   HCH3  0   0.242  -7.2361  -1.2364  -1.5387
 898  H91C  H   HCH3  0   0.193  -6.4224  -3.7647  -0.8058
 898  H92C  H   HCH3  0   0.238  -6.3789  -3.8689   0.9583
 898  H93C  H   HCH3  0   0.242  -7.3268  -2.6104   0.1895
 898  H71C  H   HCH3  0   0.239  -3.1574  -2.4543   0.4353
 898  H72C  H   HCH3  0   0.235  -4.0914  -3.7454   1.1795
 898  H73C  H   HCH3  0   0.196  -3.8640  -3.7234  -0.5759

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
 898  CL1  C1    single    1.703  0.020  1.703
 898  C1   C2    aromatic  1.361  0.020  1.361
 898  C1   S2    aromatic  1.717  0.020  1.717
 898  C2   C3    aromatic  1.414  0.020  1.414
 898  C3   C4    aromatic  1.370  0.020  1.370
 898  S2   C4    aromatic  1.731  0.020  1.731
 898  C4   C5    single    1.440  0.020  1.440
 898  C5   C6    double    1.335  0.020  1.335
 898  C6   S1    single    1.751  0.020  1.751
 898  S1   O2    double    1.454  0.020  1.454
 898  S1   O1    double    1.454  0.020  1.454
 898  S1   N1    single    1.645  0.020  1.645
 898  N1   C12   single    1.457  0.020  1.457
 898  C12  C13   single    1.524  0.020  1.524
 898  C12  C50   single    1.531  0.020  1.531
 898  C13  C14   single    1.529  0.020  1.529
 898  C14  N2    single    1.457  0.020  1.457
 898  C50  O3    double    1.214  0.020  1.214
 898  C50  N2    single    1.352  0.020  1.352
 898  N2   C15   single    1.407  0.020  1.407
 898  C15  C21   aromatic  1.388  0.020  1.388
 898  C15  C22   aromatic  1.388  0.020  1.388
 898  C21  F1    single    1.339  0.020  1.339
 898  C21  C24   aromatic  1.378  0.020  1.378
 898  C22  C26   aromatic  1.386  0.020  1.386
 898  C26  C27   aromatic  1.390  0.020  1.390
 898  C27  C24   aromatic  1.391  0.020  1.391
 898  C27  C28   single    1.514  0.020  1.514
 898  C28  C8    single    1.529  0.020  1.529
 898  C28  N3    single    1.456  0.020  1.456
 898  N3   C9    single    1.449  0.020  1.449
 898  N3   C7    single    1.450  0.020  1.450
 898  C2   H2    single    0.930  0.020  1.080
 898  C3   H3    single    0.930  0.020  1.080
 898  C5   H51C  single    0.930  0.020  1.080
 898  C6   H61C  single    0.930  0.020  1.080
 898  N1   H1    single    0.890  0.020  1.040
 898  C12  H12   single    0.970  0.020  1.090
 898  C13  H131  single    0.970  0.020  1.090
 898  C13  H132  single    0.970  0.020  1.090
 898  C14  H141  single    0.970  0.020  1.090
 898  C14  H142  single    0.970  0.020  1.090
 898  C22  H22   single    0.930  0.020  1.080
 898  C24  H24   single    0.930  0.020  1.080
 898  C26  H26   single    0.930  0.020  1.080
 898  C28  H28   single    0.970  0.020  1.090
 898  C8   H81C  single    0.970  0.020  1.090
 898  C8   H82C  single    0.970  0.020  1.090
 898  C8   H83C  single    0.970  0.020  1.090
 898  C9   H91C  single    0.970  0.020  1.090
 898  C9   H92C  single    0.970  0.020  1.090
 898  C9   H93C  single    0.970  0.020  1.090
 898  C7   H71C  single    0.970  0.020  1.090
 898  C7   H72C  single    0.970  0.020  1.090
 898  C7   H73C  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
 898  S2    C1   C2    113.07  3.000
 898  S2    C1   CL1   120.05  3.000
 898  C2    C1   CL1   126.88  3.000
 898  H2    C2   C3    124.68  3.000
 898  H2    C2   C1    123.93  3.000
 898  C3    C2   C1    111.39  3.000
 898  H3    C3   C4    122.78  3.000
 898  H3    C3   C2    123.60  3.000
 898  C4    C3   C2    113.62  3.000
 898  C4    S2   C1     90.98  3.000
 898  C5    C4   S2    123.13  3.000
 898  C5    C4   C3    125.93  3.000
 898  S2    C4   C3    110.94  3.000
 898  H51C  C5   C6    120.00  3.000
 898  H51C  C5   C4    114.51  3.000
 898  C6    C5   C4    125.49  3.000
 898  H61C  C6   S1    114.08  3.000
 898  H61C  C6   C5    124.51  3.000
 898  S1    C6   C5    121.40  3.000
 898  N1    S1   O1    105.58  3.000
 898  N1    S1   O2    106.39  3.000
 898  O1    S1   O2    120.35  3.000
 898  N1    S1   C6    108.09  3.000
 898  O1    S1   C6    108.37  3.000
 898  O2    S1   C6    107.54  3.000
 898  H1    N1   C12   116.52  3.000
 898  H1    N1   S1    113.22  3.000
 898  C12   N1   S1    123.86  3.000
 898  H12   C12  C50   111.10  3.000
 898  H12   C12  C13   112.66  3.000
 898  C50   C12  C13   102.78  3.000
 898  H12   C12  N1    108.73  3.000
 898  C50   C12  N1    111.12  3.000
 898  C13   C12  N1    110.38  3.000
 898  H132  C13  H131  108.18  3.000
 898  H132  C13  C14   112.94  3.000
 898  H131  C13  C14   109.71  3.000
 898  H132  C13  C12   112.84  3.000
 898  H131  C13  C12   108.87  3.000
 898  C14   C13  C12   104.20  3.000
 898  H142  C14  H141  107.81  3.000
 898  H142  C14  N2    111.02  3.000
 898  H141  C14  N2    110.56  3.000
 898  H142  C14  C13   112.48  3.000
 898  H141  C14  C13   112.51  3.000
 898  N2    C14  C13   102.46  3.000
 898  N2    C50  O3    125.99  3.000
 898  N2    C50  C12   107.37  3.000
 898  O3    C50  C12   126.56  3.000
 898  C15   N2   C50   122.70  3.000
 898  C15   N2   C14   122.70  3.000
 898  C50   N2   C14   114.15  3.000
 898  C22   C15  C21   117.94  3.000
 898  C22   C15  N2    121.19  3.000
 898  C21   C15  N2    120.87  3.000
 898  C24   C21  F1    119.14  3.000
 898  C24   C21  C15   122.21  3.000
 898  F1    C21  C15   118.65  3.000
 898  H22   C22  C26   120.05  3.000
 898  H22   C22  C15   119.36  3.000
 898  C26   C22  C15   120.58  3.000
 898  H26   C26  C27   119.82  3.000
 898  H26   C26  C22   119.41  3.000
 898  C27   C26  C22   120.76  3.000
 898  C28   C27  C24   120.31  3.000
 898  C28   C27  C26   120.62  3.000
 898  C24   C27  C26   119.01  3.000
 898  H24   C24  C27   120.53  3.000
 898  H24   C24  C21   119.98  3.000
 898  C27   C24  C21   119.49  3.000
 898  H28   C28  N3    110.56  3.000
 898  H28   C28  C8    107.24  3.000
 898  N3    C28  C8    112.91  3.000
 898  H28   C28  C27   107.37  3.000
 898  N3    C28  C27   110.23  3.000
 898  C8    C28  C27   108.33  3.000
 898  H83C  C8   H82C  107.17  3.000
 898  H83C  C8   H81C  108.62  3.000
 898  H82C  C8   H81C  108.01  3.000
 898  H83C  C8   C28   112.20  3.000
 898  H82C  C8   C28   109.53  3.000
 898  H81C  C8   C28   111.16  3.000
 898  C7    N3   C9    109.75  3.000
 898  C7    N3   C28   111.07  3.000
 898  C9    N3   C28   113.63  3.000
 898  H93C  C9   H92C  107.16  3.000
 898  H93C  C9   H91C  108.08  3.000
 898  H92C  C9   H91C  107.54  3.000
 898  H93C  C9   N3    111.46  3.000
 898  H92C  C9   N3    109.05  3.000
 898  H91C  C9   N3    113.29  3.000
 898  H73C  C7   H72C  107.73  3.000
 898  H73C  C7   H71C  107.73  3.000
 898  H72C  C7   H71C  107.54  3.000
 898  H73C  C7   N3    112.78  3.000
 898  H72C  C7   N3    109.83  3.000
 898  H71C  C7   N3    111.04  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
 898  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 898  CONST_02  C3    C4   S2   C1      0.00   0.0  0
 898  CONST_03  C4    S2   C1   C2      0.00   0.0  0
 898  CONST_04  S2    C4   C3   C2      0.00   0.0  0
 898  CONST_05  S2    C1   C2   C3      0.00   0.0  0
 898  CONST_06  C27   C24  C21  C15     0.00   0.0  0
 898  CONST_07  C27   C26  C22  C15     0.00   0.0  0
 898  CONST_08  C26   C22  C15  C21     0.00   0.0  0
 898  CONST_09  C26   C27  C24  C21     0.00   0.0  0
 898  CONST_10  C24   C21  C15  C22     0.00   0.0  0
 898  CONST_11  C24   C27  C26  C22     0.00   0.0  0
 898  CONST_12  C24   C21  C15  N2    180.00   0.0  0
 898  CONST_13  C26   C22  C15  N2    180.00   0.0  0
 898  CONST_14  C14   N2   C50  C12     0.00   0.0  0
 898  CONST_15  C15   N2   C50  C12   180.00   0.0  0
 898  CONST_16  C3    C2   C1   CL1   180.00   0.0  0
 898  CONST_17  C4    S2   C1   CL1   180.00   0.0  0
 898  CONST_18  C5    C4   S2   C1    180.00   0.0  0
 898  CONST_19  C5    C4   C3   C2    180.00   0.0  0
 898  CONST_20  F1    C21  C15  N2      0.00   0.0  0
 898  CONST_21  C28   C27  C24  C21   180.00   0.0  0
 898  CONST_22  C22   C15  C21  F1    180.00   0.0  0
 898  CONST_23  C27   C24  C21  F1    180.00   0.0  0
 898  CONST_24  C28   C27  C26  C22   180.00   0.0  0
 898  CONST_25  O3    C50  N2   C14   180.00   0.0  0
 898  CONST_26  C15   N2   C50  O3      0.00   0.0  0
 898  CONST_27  H3    C3   C2   C1    180.00   0.0  0
 898  CONST_28  H2    C2   C1   S2    180.00   0.0  0
 898  CONST_29  H22   C22  C15  N2      0.00   0.0  0
 898  CONST_30  H24   C24  C21  C15   180.00   0.0  0
 898  CONST_31  H26   C26  C22  C15   180.00   0.0  0
 898  CONST_32  S1    C6   C5   C4    180.00   0.0  0
 898  CONST_33  H61C  C6   C5   C4      0.00   0.0  0
 898  CONST_34  H51C  C5   C6   S1      0.00   0.0  0
 898  Var_01    N2    C14  C13  C12    27.89  30.0  1
 898  Var_02    C50   N2   C14  C13   -16.75  30.0  1
 898  Var_03    C21   C15  N2   C14  -119.17  30.0  2
 898  Var_04    C6    C5   C4   C3   -179.19  30.0  2
 898  Var_05    C12   N1   S1   C6     78.91  30.0  3
 898  Var_06    O2    S1   C6   C5   -139.76  30.0  3
 898  Var_07    H91C  C9   N3   C28    58.98  30.0  3
 898  Var_08    H71C  C7   N3   C28    56.79  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
 898  chir_01  C12  N1   C13  C50  negativ
 898  chir_02  C28  C27  C8   N3   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
 898  plan-1  CL1   0.020
 898  plan-1  C1    0.020
 898  plan-1  C2    0.020
 898  plan-1  C3    0.020
 898  plan-1  S2    0.020
 898  plan-1  C4    0.020
 898  plan-1  C5    0.020
 898  plan-1  H2    0.020
 898  plan-1  H3    0.020
 898  plan-2  N2    0.020
 898  plan-2  C15   0.020
 898  plan-2  C21   0.020
 898  plan-2  F1    0.020
 898  plan-2  C22   0.020
 898  plan-2  C26   0.020
 898  plan-2  C27   0.020
 898  plan-2  C24   0.020
 898  plan-2  C28   0.020
 898  plan-2  H22   0.020
 898  plan-2  H24   0.020
 898  plan-2  H26   0.020
 898  plan-3  C12   0.020
 898  plan-3  C14   0.020
 898  plan-3  C50   0.020
 898  plan-3  O3    0.020
 898  plan-3  N2    0.020
 898  plan-3  C15   0.020
 898  plan-4  C4    0.020
 898  plan-4  C5    0.020
 898  plan-4  C6    0.020
 898  plan-4  S1    0.020
 898  plan-4  H51C  0.020
 898  plan-4  H61C  0.020

