# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:27:03 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3
#
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
 34N  34N  4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide  ligand  52  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_34N
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
 34N  C5    C  CR6   0  -0.223  -4.5274  -1.5334   0.1881
 34N  C6    C  CR16  0  -0.213  -4.4687  -0.6345   1.2462
 34N  C7    C  CR16  0  -0.280  -3.3018   0.0766   1.4567
 34N  C8    C  CR6   0   0.198  -2.1886  -0.0989   0.6344
 34N  C10   C  CR16  0  -0.212  -3.4363  -1.7291  -0.6434
 34N  C15   C  C     0   0.535   3.9418   0.2886   1.0975
 34N  C17   C  CR6   0  -0.022   5.0908  -0.4613   0.4937
 34N  C20   C  CR6   0   0.004   7.2850  -1.8218  -0.5215
 34N  C21   C  CR16  0  -0.227   7.4754  -0.6499   0.2104
 34N  C22   C  CR16  0  -0.256   6.3787   0.0167   0.7232
 34N  C26   C  CR16  0  -0.275  -1.3472   2.3383  -1.0173
 34N  C28   C  CR6   0   0.513  -1.4562   4.6900  -0.6631
 34N  F29   F  F     0  -0.316  -1.6062   5.9311  -1.1553
 34N  C27   C  CR16  0  -0.396  -1.5040   3.6155  -1.5322
 34N  C30   C  CR16  0  -0.398  -1.2584   4.5252   0.6919
 34N  C31   C  CR16  0  -0.304  -1.1018   3.2361   1.1856
 34N  C25   C  CR6   0   0.164  -1.1413   2.1295   0.3451
 34N  C11   C  CH1   0  -0.432  -0.9524   0.7312   0.9006
 34N  C9    C  CR16  0  -0.319  -2.2715  -1.0114  -0.4127
 34N  S2    S  S     0   1.214  -6.0227  -2.4378  -0.1019
 34N  O3    O  OS    0  -0.669  -5.6974  -3.6404  -0.8663
 34N  O4    O  OS    0  -0.670  -6.7264  -2.5871   1.1703
 34N  C1    C  CH3   0  -0.791  -6.9756  -1.3569  -1.1434
 34N  C12   C  CH2   0  -0.464   0.3425   0.0864   0.3989
 34N  N14   N  NH1   0  -0.653   2.7788   0.2063   0.4354
 34N  O16   O  O     0  -0.480   4.0880   0.9197   2.1341
 34N  C23   C  CSP   0   0.062   8.4143  -2.5232  -1.0430
 34N  N24   N  NS    0  -0.245   9.3250  -3.0907  -1.4619
 34N  C19   C  CR16  0  -0.223   6.0025  -2.3193  -0.7412
 34N  C18   C  CR16  0  -0.276   4.9115  -1.6346  -0.2352
 34N  H6    H  HCR6  0   0.284  -5.3147  -0.4889   1.9047
 34N  H7    H  HCR6  0   0.263  -3.2552   0.7787   2.2804
 34N  H10   H  HCR6  0   0.284  -3.4766  -2.4352  -1.4617
 34N  H13   H  HCH2  0   0.246   1.5296   1.8880   0.5487
 34N  H13A  H  HCH2  0   0.250   1.5703   0.8711   1.9791
 34N  H21   H  HCR6  0   0.288   8.4730  -0.2684   0.3784
 34N  H22   H  HCR6  0   0.278   6.5264   0.9190   1.3005
 34N  H26   H  HCR6  0   0.263  -1.3898   1.4982  -1.6999
 34N  H27   H  HCR6  0   0.280  -1.6603   3.7722  -2.5915
 34N  H30   H  HCR6  0   0.280  -1.2236   5.3805   1.3535
 34N  H31   H  HCR6  0   0.264  -0.9432   3.0970   2.2481
 34N  H11   H  HCH1  0   0.277  -0.8653   0.8231   1.9885
 34N  H9    H  HCR6  0   0.264  -1.4246  -1.1843  -1.0639
 34N  H1    H  HCH3  0   0.296  -6.4267  -1.1633  -2.0619
 34N  H1A   H  HCH3  0   0.311  -7.9132  -1.8646  -1.3677
 34N  H1B   H  HCH3  0   0.296  -7.1722  -0.4257  -0.6171
 34N  H12   H  HCH2  0   0.238   0.3508   0.0420  -0.6945
 34N  H12A  H  HCH2  0   0.260   0.3978  -0.9441   0.7593
 34N  HN14  H  HNH1  0   0.406   2.7775  -0.1776  -0.4964
 34N  H19   H  HCR6  0   0.289   5.8595  -3.2357  -1.2967
 34N  H18   H  HCR6  0   0.275   3.9234  -2.0457  -0.3952
 34N  C13   C  CH2   0  -0.238   1.5640   0.8488   0.8890

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
 34N  C5   C6    aromatic  1.390  0.020  1.390
 34N  C5   C10   aromatic  1.386  0.020  1.386
 34N  C5   S2    single    1.771  0.020  1.771
 34N  C6   C7    aromatic  1.383  0.020  1.383
 34N  C7   C8    aromatic  1.395  0.020  1.395
 34N  C8   C11   single    1.513  0.020  1.513
 34N  C8   C9    aromatic  1.391  0.020  1.391
 34N  C10  C9    aromatic  1.387  0.020  1.387
 34N  C13  C12   single    1.521  0.020  1.521
 34N  C13  N14   single    1.447  0.020  1.447
 34N  C15  C17   single    1.499  0.020  1.499
 34N  C15  N14   single    1.341  0.020  1.341
 34N  C15  O16   double    1.222  0.020  1.222
 34N  C17  C22   aromatic  1.393  0.020  1.393
 34N  C17  C18   aromatic  1.393  0.020  1.393
 34N  C20  C21   aromatic  1.395  0.020  1.395
 34N  C20  C23   single    1.428  0.020  1.428
 34N  C20  C19   aromatic  1.393  0.020  1.393
 34N  C21  C22   aromatic  1.382  0.020  1.382
 34N  C26  C27   aromatic  1.386  0.020  1.386
 34N  C26  C25   aromatic  1.394  0.020  1.394
 34N  C28  F29   single    1.344  0.020  1.344
 34N  C28  C27   aromatic  1.383  0.020  1.383
 34N  C28  C30   aromatic  1.379  0.020  1.379
 34N  C30  C31   aromatic  1.389  0.020  1.389
 34N  C31  C25   aromatic  1.390  0.020  1.390
 34N  C25  C11   single    1.516  0.020  1.516
 34N  C11  C12   single    1.531  0.020  1.531
 34N  S2   O3    double    1.462  0.020  1.462
 34N  S2   O4    double    1.462  0.020  1.462
 34N  S2   C1    single    1.778  0.020  1.778
 34N  C23  N24   triple    1.152  0.020  1.152
 34N  C19  C18   aromatic  1.384  0.020  1.384
 34N  C6   H6    single    0.930  0.020  1.080
 34N  C7   H7    single    0.930  0.020  1.080
 34N  C10  H10   single    0.930  0.020  1.080
 34N  C13  H13   single    0.970  0.020  1.090
 34N  C13  H13A  single    0.970  0.020  1.090
 34N  C21  H21   single    0.930  0.020  1.080
 34N  C22  H22   single    0.930  0.020  1.080
 34N  C26  H26   single    0.930  0.020  1.080
 34N  C27  H27   single    0.930  0.020  1.080
 34N  C30  H30   single    0.930  0.020  1.080
 34N  C31  H31   single    0.930  0.020  1.080
 34N  C11  H11   single    0.970  0.020  1.090
 34N  C9   H9    single    0.930  0.020  1.080
 34N  C1   H1    single    0.970  0.020  1.090
 34N  C1   H1A   single    0.970  0.020  1.090
 34N  C1   H1B   single    0.970  0.020  1.090
 34N  C12  H12   single    0.970  0.020  1.090
 34N  C12  H12A  single    0.970  0.020  1.090
 34N  N14  HN14  single    0.860  0.020  1.020
 34N  C19  H19   single    0.930  0.020  1.080
 34N  C18  H18   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
 34N  S2    C5   C10  119.62  3.000
 34N  S2    C5   C6   119.38  3.000
 34N  C10   C5   C6   121.00  3.000
 34N  H6    C6   C7   119.87  3.000
 34N  H6    C6   C5   121.16  3.000
 34N  C7    C6   C5   118.97  3.000
 34N  H7    C7   C8   119.70  3.000
 34N  H7    C7   C6   119.04  3.000
 34N  C8    C7   C6   121.26  3.000
 34N  C9    C8   C11  122.76  3.000
 34N  C9    C8   C7   118.59  3.000
 34N  C11   C8   C7   118.64  3.000
 34N  H10   C10  C9   119.66  3.000
 34N  H10   C10  C5   121.12  3.000
 34N  C9    C10  C5   119.22  3.000
 34N  O16   C15  N14  123.66  3.000
 34N  O16   C15  C17  120.54  3.000
 34N  N14   C15  C17  115.80  3.000
 34N  C18   C17  C22  119.63  3.000
 34N  C18   C17  C15  122.24  3.000
 34N  C22   C17  C15  118.08  3.000
 34N  C19   C20  C23  119.68  3.000
 34N  C19   C20  C21  120.56  3.000
 34N  C23   C20  C21  119.76  3.000
 34N  H21   C21  C22  120.29  3.000
 34N  H21   C21  C20  120.26  3.000
 34N  C22   C21  C20  119.45  3.000
 34N  H22   C22  C21  119.49  3.000
 34N  H22   C22  C17  120.04  3.000
 34N  C21   C22  C17  120.47  3.000
 34N  H26   C26  C25  120.37  3.000
 34N  H26   C26  C27  118.43  3.000
 34N  C25   C26  C27  121.19  3.000
 34N  C30   C28  C27  121.97  3.000
 34N  C30   C28  F29  119.10  3.000
 34N  C27   C28  F29  118.93  3.000
 34N  H27   C27  C28  120.51  3.000
 34N  H27   C27  C26  120.89  3.000
 34N  C28   C27  C26  118.60  3.000
 34N  H30   C30  C31  120.84  3.000
 34N  H30   C30  C28  120.72  3.000
 34N  C31   C30  C28  118.44  3.000
 34N  H31   C31  C25  119.67  3.000
 34N  H31   C31  C30  118.96  3.000
 34N  C25   C31  C30  121.37  3.000
 34N  C11   C25  C31  120.60  3.000
 34N  C11   C25  C26  120.98  3.000
 34N  C31   C25  C26  118.42  3.000
 34N  H11   C11  C12  107.07  3.000
 34N  H11   C11  C25  107.24  3.000
 34N  C12   C11  C25  111.94  3.000
 34N  H11   C11  C8   106.61  3.000
 34N  C12   C11  C8   113.73  3.000
 34N  C25   C11  C8   109.86  3.000
 34N  H9    C9   C10  118.31  3.000
 34N  H9    C9   C8   120.73  3.000
 34N  C10   C9   C8   120.96  3.000
 34N  C1    S2   O4   108.30  3.000
 34N  C1    S2   O3   108.25  3.000
 34N  O4    S2   O3   118.58  3.000
 34N  C1    S2   C5   103.76  3.000
 34N  O4    S2   C5   108.43  3.000
 34N  O3    S2   C5   108.53  3.000
 34N  H1B   C1   H1A  110.07  3.000
 34N  H1B   C1   H1   110.34  3.000
 34N  H1A   C1   H1   110.08  3.000
 34N  H1B   C1   S2   109.51  3.000
 34N  H1A   C1   S2   107.37  3.000
 34N  H1    C1   S2   109.42  3.000
 34N  H12A  C12  H12  106.90  3.000
 34N  H12A  C12  C11  109.37  3.000
 34N  H12   C12  C11  110.54  3.000
 34N  H12A  C12  C13  109.01  3.000
 34N  H12   C12  C13  109.65  3.000
 34N  C11   C12  C13  111.26  3.000
 34N  HN14  N14  C15  118.76  3.000
 34N  HN14  N14  C13  117.25  3.000
 34N  C15   N14  C13  123.09  3.000
 34N  N24   C23  C20  180.00  3.000
 34N  H19   C19  C18  120.20  3.000
 34N  H19   C19  C20  120.36  3.000
 34N  C18   C19  C20  119.44  3.000
 34N  H18   C18  C19  118.54  3.000
 34N  H18   C18  C17  120.99  3.000
 34N  C19   C18  C17  120.44  3.000
 34N  H13A  C13  H13  106.96  3.000
 34N  H13A  C13  N14  108.52  3.000
 34N  H13   C13  N14  110.53  3.000
 34N  H13A  C13  C12  109.70  3.000
 34N  H13   C13  C12  110.52  3.000
 34N  N14   C13  C12  110.52  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
 34N  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 34N  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 34N  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 34N  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 34N  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 34N  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 34N  CONST_07  C20   C21  C22  C17     0.00   0.0  0
 34N  CONST_08  C20   C19  C18  C17     0.00   0.0  0
 34N  CONST_09  C18   C19  C20  C21     0.00   0.0  0
 34N  CONST_10  C18   C17  C22  C21     0.00   0.0  0
 34N  CONST_11  C19   C18  C17  C22     0.00   0.0  0
 34N  CONST_12  C19   C20  C21  C22     0.00   0.0  0
 34N  CONST_13  C30   C28  C27  C26     0.00   0.0  0
 34N  CONST_14  C30   C31  C25  C26     0.00   0.0  0
 34N  CONST_15  C25   C26  C27  C28     0.00   0.0  0
 34N  CONST_16  C25   C31  C30  C28     0.00   0.0  0
 34N  CONST_17  C31   C25  C26  C27     0.00   0.0  0
 34N  CONST_18  C31   C30  C28  C27     0.00   0.0  0
 34N  CONST_19  C11   C8   C7   C6    180.00   0.0  0
 34N  CONST_20  S2    C5   C6   C7    180.00   0.0  0
 34N  CONST_21  C11   C8   C9   C10   180.00   0.0  0
 34N  CONST_22  C21   C22  C17  C15   180.00   0.0  0
 34N  CONST_23  C19   C18  C17  C15   180.00   0.0  0
 34N  CONST_24  C23   C20  C21  C22   180.00   0.0  0
 34N  CONST_25  F29   C28  C27  C26   180.00   0.0  0
 34N  CONST_26  C31   C30  C28  F29   180.00   0.0  0
 34N  CONST_27  C11   C25  C26  C27   180.00   0.0  0
 34N  CONST_28  C11   C25  C31  C30   180.00   0.0  0
 34N  CONST_29  S2    C5   C10  C9    180.00   0.0  0
 34N  CONST_30  C18   C19  C20  C23   180.00   0.0  0
 34N  CONST_31  H7    C7   C6   C5    180.00   0.0  0
 34N  CONST_32  H9    C9   C10  C5    180.00   0.0  0
 34N  CONST_33  H10   C10  C5   C6    180.00   0.0  0
 34N  CONST_34  H6    C6   C7   C8    180.00   0.0  0
 34N  CONST_35  H21   C21  C22  C17   180.00   0.0  0
 34N  CONST_36  H19   C19  C18  C17   180.00   0.0  0
 34N  CONST_37  H22   C22  C21  C20   180.00   0.0  0
 34N  CONST_38  H18   C18  C19  C20   180.00   0.0  0
 34N  CONST_39  H31   C31  C25  C26   180.00   0.0  0
 34N  CONST_40  H26   C26  C27  C28   180.00   0.0  0
 34N  CONST_41  H30   C30  C28  C27   180.00   0.0  0
 34N  CONST_42  H27   C27  C28  C30   180.00   0.0  0
 34N  CONST_43  C17   C15  N14  C13   180.00   0.0  0
 34N  CONST_44  HN14  N14  C15  C17     0.00   0.0  0
 34N  CONST_45  O16   C15  N14  C13     0.00   0.0  0
 34N  Var_01    O3    S2   C5   C6   -157.83  30.0  2
 34N  Var_02    N14   C15  C17  C22   151.73  30.0  2
 34N  Var_03    H1    C1   S2   C5     60.01  30.0  3
 34N  Var_04    C12   C13  N14  C15  -152.36  30.0  1
 34N  Var_05    N14   C13  C12  C11   178.50  30.0  1

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
 34N  chir_01  C11  C8  C25  C12  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
 34N  plan-1  C5    0.020
 34N  plan-1  C6    0.020
 34N  plan-1  C7    0.020
 34N  plan-1  C8    0.020
 34N  plan-1  C10   0.020
 34N  plan-1  C11   0.020
 34N  plan-1  C9    0.020
 34N  plan-1  S2    0.020
 34N  plan-1  H6    0.020
 34N  plan-1  H7    0.020
 34N  plan-1  H10   0.020
 34N  plan-1  H9    0.020
 34N  plan-2  C15   0.020
 34N  plan-2  C17   0.020
 34N  plan-2  C20   0.020
 34N  plan-2  C21   0.020
 34N  plan-2  C22   0.020
 34N  plan-2  C23   0.020
 34N  plan-2  N24   0.020
 34N  plan-2  C19   0.020
 34N  plan-2  C18   0.020
 34N  plan-2  H21   0.020
 34N  plan-2  H22   0.020
 34N  plan-2  H19   0.020
 34N  plan-2  H18   0.020
 34N  plan-3  C26   0.020
 34N  plan-3  C28   0.020
 34N  plan-3  F29   0.020
 34N  plan-3  C27   0.020
 34N  plan-3  C30   0.020
 34N  plan-3  C31   0.020
 34N  plan-3  C25   0.020
 34N  plan-3  C11   0.020
 34N  plan-3  H26   0.020
 34N  plan-3  H27   0.020
 34N  plan-3  H30   0.020
 34N  plan-3  H31   0.020
 34N  plan-4  C15   0.020
 34N  plan-4  C17   0.020
 34N  plan-4  N14   0.020
 34N  plan-4  O16   0.020
 34N  plan-4  HN14  0.020
 34N  plan-4  C13   0.020

