# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 02:28:21 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)[S](=O)(=O)c1ccc([C@H]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3
#
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
 RLY  RLY  N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide  ligand  61  31  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RLY
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
 RLY  C03  C  CR6   0  -0.184  -2.2190  -0.1642  -0.6473
 RLY  C04  C  CR16  0  -0.239  -2.0977  -1.5434  -0.7565
 RLY  C05  C  CR16  0  -0.299  -0.8449  -2.1113  -0.6249
 RLY  C07  C  CH1   0  -0.427   1.6348  -2.0225  -0.3034
 RLY  C12  C  CH2   0  -0.223   1.7995  -2.9240   0.9304
 RLY  C14  C  CR6   0   0.039   0.1538   0.0467  -0.2595
 RLY  C06  C  CR6   0   0.169   0.2946  -1.3422  -0.3859
 RLY  C08  C  CH2   0  -0.557   1.9688  -2.9627  -1.4655
 RLY  C09  C  C     0   0.522   2.8686  -4.0106  -0.8467
 RLY  C15  C  CR6   0   0.017   1.2932   0.9447   0.0414
 RLY  C16  C  CR16  0  -0.304   1.9985   0.8356   1.2267
 RLY  C17  C  CR16  0  -0.373   3.0418   1.7131   1.5137
 RLY  C18  C  CR6   0   0.305   3.3895   2.7115   0.6196
 RLY  C20  C  CH3   0  -0.438   5.1373   3.5219   1.9914
 RLY  C21  C  CR6   0   0.329   2.6729   2.8332  -0.5901
 RLY  C23  C  CH3   0  -0.440   2.3871   4.0056  -2.6264
 RLY  C24  C  CR16  0  -0.425   1.6373   1.9562  -0.8626
 RLY  C25  C  CR16  0  -0.277  -1.1064   0.6238  -0.4113
 RLY  C27  C  CH2   0  -0.318  -4.1150   1.4468   1.8036
 RLY  C28  C  CH3   0  -0.663  -2.9672   0.9896   2.6910
 RLY  C29  C  CH2   0  -0.306  -5.1843  -0.7218   1.1648
 RLY  C30  C  CH3   0  -0.641  -6.6905  -0.5968   1.0281
 RLY  N10  N  NT    0  -0.451   2.7490  -3.9208   0.4910
 RLY  N26  N  N     0  -0.564  -4.4881   0.4995   0.7546
 RLY  O01  O  OS    0  -0.654  -3.6221   1.9945  -1.0491
 RLY  O13  O  O     0  -0.497   3.5594  -4.8145  -1.4519
 RLY  O19  O  O2    0  -0.462   4.3766   3.6055   0.8031
 RLY  O22  O  O2    0  -0.464   3.0767   3.8228  -1.4063
 RLY  O31  O  OS    0  -0.654  -4.6385  -0.2371  -1.6122
 RLY  S02  S  S     0   1.379  -3.8237   0.5883  -0.7338
 RLY  H1   H  HCR6  0   0.280  -2.9542  -2.1725  -0.9567
 RLY  H2   H  HCR6  0   0.266  -0.7545  -3.1856  -0.7276
 RLY  H3   H  HCH1  0   0.292   2.4187  -1.2662  -0.2621
 RLY  H4   H  HCH3  0   0.241   2.5910  -5.4117   1.9525
 RLY  H5   H  HCH3  0   0.255   4.0146  -5.5120   0.9064
 RLY  H6   H  HCH3  0   0.244   3.9313  -4.2800   2.1739
 RLY  H7   H  HCH2  0   0.255   2.1864  -2.3731   1.7900
 RLY  H8   H  HCH2  0   0.246   0.8564  -3.3913   1.2352
 RLY  H9   H  HCH2  0   0.277   1.0876  -3.4697  -1.8682
 RLY  H10  H  HCH2  0   0.286   2.4582  -2.4559  -2.2964
 RLY  H11  H  HCR6  0   0.256   1.7363   0.0791   1.9556
 RLY  H12  H  HCR6  0   0.284   3.5685   1.6042   2.4520
 RLY  H13  H  HCH3  0   0.228   4.5203   3.6596   2.8832
 RLY  H14  H  HCH3  0   0.229   5.6633   2.5669   2.0723
 RLY  H15  H  HCH3  0   0.261   5.8699   4.3235   1.9458
 RLY  H16  H  HCH3  0   0.229   1.3339   4.2518  -2.4673
 RLY  H17  H  HCH3  0   0.261   2.8696   4.8381  -3.1320
 RLY  H18  H  HCH3  0   0.229   2.4471   3.1215  -3.2664
 RLY  H19  H  HCR6  0   0.281   1.0850   2.0320  -1.7904
 RLY  H20  H  HCR6  0   0.282  -1.2031   1.6983  -0.3228
 RLY  H21  H  HCH2  0   0.258  -5.0105   1.6052   2.4082
 RLY  H22  H  HCH2  0   0.267  -3.8876   2.4097   1.3507
 RLY  H23  H  HCH3  0   0.242  -2.8169   1.7127   3.4926
 RLY  H24  H  HCH3  0   0.232  -3.1733   0.0233   3.1523
 RLY  H25  H  HCH3  0   0.233  -2.0328   0.9045   2.1380
 RLY  H26  H  HCH2  0   0.255  -4.9134  -0.9186   2.2030
 RLY  H27  H  HCH2  0   0.256  -4.8218  -1.5826   0.6028
 RLY  H28  H  HCH3  0   0.228  -7.0692   0.2465   1.6066
 RLY  H29  H  HCH3  0   0.231  -6.9789  -0.4553  -0.0126
 RLY  H30  H  HCH3  0   0.231  -7.1785  -1.4998   1.3962
 RLY  C11  C  CH3   0  -0.518   3.3517  -4.8282   1.4298

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
 RLY  C28  C27  single    1.521  0.020  1.521
 RLY  O01  S02  double    1.455  0.020  1.455
 RLY  C27  N26  single    1.462  0.020  1.462
 RLY  C20  O19  single    1.413  0.020  1.413
 RLY  N26  S02  single    1.632  0.020  1.632
 RLY  N26  C29  single    1.464  0.020  1.464
 RLY  S02  O31  double    1.455  0.020  1.455
 RLY  S02  C03  single    1.775  0.020  1.775
 RLY  C29  C30  single    1.518  0.020  1.518
 RLY  O19  C18  single    1.344  0.020  1.344
 RLY  C17  C18  aromatic  1.385  0.020  1.385
 RLY  C17  C16  aromatic  1.393  0.020  1.393
 RLY  C18  C21  aromatic  1.411  0.020  1.411
 RLY  C25  C03  aromatic  1.384  0.020  1.384
 RLY  C25  C14  aromatic  1.394  0.020  1.394
 RLY  C16  C15  aromatic  1.384  0.020  1.384
 RLY  C03  C04  aromatic  1.389  0.020  1.389
 RLY  C21  O22  single    1.345  0.020  1.345
 RLY  C21  C24  aromatic  1.384  0.020  1.384
 RLY  O22  C23  single    1.413  0.020  1.413
 RLY  C15  C24  aromatic  1.400  0.020  1.400
 RLY  C15  C14  single    1.482  0.020  1.482
 RLY  C14  C06  aromatic  1.402  0.020  1.402
 RLY  C04  C05  aromatic  1.382  0.020  1.382
 RLY  C06  C05  aromatic  1.395  0.020  1.395
 RLY  C06  C07  single    1.505  0.020  1.505
 RLY  C07  C12  single    1.537  0.020  1.537
 RLY  C07  C08  single    1.532  0.020  1.532
 RLY  C12  N10  single    1.445  0.020  1.445
 RLY  C08  C09  single    1.513  0.020  1.513
 RLY  N10  C09  single    1.346  0.020  1.346
 RLY  N10  C11  single    1.438  0.020  1.438
 RLY  C09  O13  double    1.221  0.020  1.221
 RLY  C04  H1   single    0.930  0.020  1.080
 RLY  C05  H2   single    0.930  0.020  1.080
 RLY  C07  H3   single    0.970  0.020  1.090
 RLY  C11  H4   single    0.970  0.020  1.090
 RLY  C11  H5   single    0.970  0.020  1.090
 RLY  C11  H6   single    0.970  0.020  1.090
 RLY  C12  H7   single    0.970  0.020  1.090
 RLY  C12  H8   single    0.970  0.020  1.090
 RLY  C08  H9   single    0.970  0.020  1.090
 RLY  C08  H10  single    0.970  0.020  1.090
 RLY  C16  H11  single    0.930  0.020  1.080
 RLY  C17  H12  single    0.930  0.020  1.080
 RLY  C20  H13  single    0.970  0.020  1.090
 RLY  C20  H14  single    0.970  0.020  1.090
 RLY  C20  H15  single    0.970  0.020  1.090
 RLY  C23  H16  single    0.970  0.020  1.090
 RLY  C23  H17  single    0.970  0.020  1.090
 RLY  C23  H18  single    0.970  0.020  1.090
 RLY  C24  H19  single    0.930  0.020  1.080
 RLY  C25  H20  single    0.930  0.020  1.080
 RLY  C27  H21  single    0.970  0.020  1.090
 RLY  C27  H22  single    0.970  0.020  1.090
 RLY  C28  H23  single    0.970  0.020  1.090
 RLY  C28  H24  single    0.970  0.020  1.090
 RLY  C28  H25  single    0.970  0.020  1.090
 RLY  C29  H26  single    0.970  0.020  1.090
 RLY  C29  H27  single    0.970  0.020  1.090
 RLY  C30  H28  single    0.970  0.020  1.090
 RLY  C30  H29  single    0.970  0.020  1.090
 RLY  C30  H30  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
 RLY  S02  C03  C25  119.60  3.000
 RLY  C25  C03  C04  120.58  3.000
 RLY  S02  C03  C04  119.76  3.000
 RLY  H1   C04  C05  119.78  3.000
 RLY  H1   C04  C03  121.54  3.000
 RLY  C05  C04  C03  118.67  3.000
 RLY  H2   C05  C06  119.66  3.000
 RLY  H2   C05  C04  118.32  3.000
 RLY  C06  C05  C04  122.02  3.000
 RLY  H3   C07  C08  107.32  3.000
 RLY  H3   C07  C06  109.19  3.000
 RLY  C08  C07  C06  115.47  3.000
 RLY  H3   C07  C12  107.43  3.000
 RLY  C08  C07  C12  103.04  3.000
 RLY  C06  C07  C12  113.86  3.000
 RLY  H8   C12  H7   107.53  3.000
 RLY  H8   C12  N10  110.85  3.000
 RLY  H7   C12  N10  110.77  3.000
 RLY  H8   C12  C07  112.41  3.000
 RLY  H7   C12  C07  111.96  3.000
 RLY  N10  C12  C07  103.35  3.000
 RLY  C25  C14  C15  117.80  3.000
 RLY  C15  C14  C06  122.79  3.000
 RLY  C25  C14  C06  119.41  3.000
 RLY  C14  C06  C07  122.17  3.000
 RLY  C07  C06  C05  119.17  3.000
 RLY  C14  C06  C05  118.65  3.000
 RLY  H10  C08  H9   107.27  3.000
 RLY  H10  C08  C09  111.52  3.000
 RLY  H9   C08  C09  107.98  3.000
 RLY  H10  C08  C07  113.02  3.000
 RLY  H9   C08  C07  112.85  3.000
 RLY  C09  C08  C07  104.15  3.000
 RLY  O13  C09  N10  125.95  3.000
 RLY  O13  C09  C08  126.14  3.000
 RLY  N10  C09  C08  107.89  3.000
 RLY  C24  C15  C16  119.02  3.000
 RLY  C24  C15  C14  119.73  3.000
 RLY  C16  C15  C14  121.21  3.000
 RLY  H11  C16  C17  118.87  3.000
 RLY  H11  C16  C15  120.55  3.000
 RLY  C17  C16  C15  120.57  3.000
 RLY  H12  C17  C18  120.70  3.000
 RLY  H12  C17  C16  118.69  3.000
 RLY  C18  C17  C16  120.61  3.000
 RLY  O19  C18  C21  115.62  3.000
 RLY  C21  C18  C17  119.23  3.000
 RLY  O19  C18  C17  125.15  3.000
 RLY  H15  C20  H14  108.85  3.000
 RLY  H15  C20  H13  108.77  3.000
 RLY  H14  C20  H13  108.74  3.000
 RLY  H15  C20  O19  106.49  3.000
 RLY  H14  C20  O19  111.89  3.000
 RLY  H13  C20  O19  112.01  3.000
 RLY  O22  C21  C24  124.85  3.000
 RLY  C24  C21  C18  119.61  3.000
 RLY  O22  C21  C18  115.55  3.000
 RLY  H18  C23  H17  108.83  3.000
 RLY  H18  C23  H16  108.69  3.000
 RLY  H17  C23  H16  108.84  3.000
 RLY  H18  C23  O22  111.96  3.000
 RLY  H17  C23  O22  106.49  3.000
 RLY  H16  C23  O22  111.93  3.000
 RLY  H19  C24  C21  120.41  3.000
 RLY  H19  C24  C15  118.61  3.000
 RLY  C21  C24  C15  120.97  3.000
 RLY  H20  C25  C14  118.86  3.000
 RLY  H20  C25  C03  120.50  3.000
 RLY  C14  C25  C03  120.63  3.000
 RLY  H22  C27  H21  105.87  3.000
 RLY  H22  C27  N26  109.15  3.000
 RLY  H21  C27  N26  106.38  3.000
 RLY  H22  C27  C28  110.55  3.000
 RLY  H21  C27  C28  109.84  3.000
 RLY  N26  C27  C28  114.61  3.000
 RLY  H25  C28  H24  107.92  3.000
 RLY  H25  C28  H23  107.88  3.000
 RLY  H24  C28  H23  107.63  3.000
 RLY  H25  C28  C27  112.00  3.000
 RLY  H24  C28  C27  111.74  3.000
 RLY  H23  C28  C27  109.49  3.000
 RLY  H27  C29  H26  105.41  3.000
 RLY  H27  C29  N26  110.86  3.000
 RLY  H26  C29  N26  107.40  3.000
 RLY  H27  C29  C30  110.41  3.000
 RLY  H26  C29  C30  110.31  3.000
 RLY  N26  C29  C30  112.20  3.000
 RLY  H30  C30  H29  108.16  3.000
 RLY  H30  C30  H28  107.82  3.000
 RLY  H29  C30  H28  108.32  3.000
 RLY  H30  C30  C29  110.22  3.000
 RLY  H29  C30  C29  111.08  3.000
 RLY  H28  C30  C29  111.14  3.000
 RLY  C09  N10  C12  113.99  3.000
 RLY  C09  N10  C11  124.71  3.000
 RLY  C12  N10  C11  120.80  3.000
 RLY  S02  N26  C29  119.62  3.000
 RLY  C29  N26  C27  117.43  3.000
 RLY  S02  N26  C27  121.01  3.000
 RLY  C20  O19  C18  118.07  3.000
 RLY  C23  O22  C21  118.20  3.000
 RLY  O31  S02  O01  119.67  3.000
 RLY  O31  S02  N26  106.96  3.000
 RLY  O01  S02  N26  107.85  3.000
 RLY  O31  S02  C03  107.17  3.000
 RLY  N26  S02  C03  107.49  3.000
 RLY  O01  S02  C03  107.16  3.000
 RLY  H6   C11  H5   108.70  3.000
 RLY  H6   C11  H4   108.19  3.000
 RLY  H5   C11  H4   108.62  3.000
 RLY  H6   C11  N10  110.54  3.000
 RLY  H5   C11  N10  109.77  3.000
 RLY  H4   C11  N10  110.96  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
 RLY  CONST_01  C15  C14  C25  C03   180.00   0.0  0
 RLY  CONST_02  C06  C14  C25  C03     0.00   0.0  0
 RLY  CONST_03  C06  C05  C04  C03     0.00   0.0  0
 RLY  CONST_04  C14  C25  C03  C04     0.00   0.0  0
 RLY  CONST_05  C14  C06  C05  C04     0.00   0.0  0
 RLY  CONST_06  C25  C03  C04  C05     0.00   0.0  0
 RLY  CONST_07  C25  C14  C06  C05     0.00   0.0  0
 RLY  CONST_08  C15  C14  C06  C05   180.00   0.0  0
 RLY  CONST_09  C17  C16  C15  C14   180.00   0.0  0
 RLY  CONST_10  C21  C24  C15  C14   180.00   0.0  0
 RLY  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 RLY  CONST_14  C18  C21  C24  C15     0.00   0.0  0
 RLY  CONST_15  C21  C18  C17  C16     0.00   0.0  0
 RLY  CONST_16  C21  C24  C15  C16     0.00   0.0  0
 RLY  CONST_18  C24  C21  C18  C17     0.00   0.0  0
 RLY  CONST_19  C24  C15  C16  C17     0.00   0.0  0
 RLY  CONST_21  C07  C06  C05  C04   180.00   0.0  0
 RLY  CONST_22  C25  C14  C06  C07   180.00   0.0  0
 RLY  CONST_23  C15  C14  C06  C07     0.00   0.0  0
 RLY  CONST_24  C08  C09  N10  C12     0.00   0.0  0
 RLY  CONST_25  S02  C03  C04  C05   180.00   0.0  0
 RLY  CONST_26  S02  C03  C25  C14   180.00   0.0  0
 RLY  CONST_27  O22  C21  C24  C15   180.00   0.0  0
 RLY  CONST_28  O19  C18  C17  C16   180.00   0.0  0
 RLY  CONST_29  O22  C21  C18  C17   180.00   0.0  0
 RLY  CONST_30  O19  C18  C21  C24   180.00   0.0  0
 RLY  CONST_31  C08  C09  N10  C11   180.00   0.0  0
 RLY  CONST_32  O13  C09  N10  C12   180.00   0.0  0
 RLY  CONST_33  H2   C05  C04  C03   180.00   0.0  0
 RLY  CONST_34  H20  C25  C03  C04   180.00   0.0  0
 RLY  CONST_35  H11  C16  C15  C14     0.00   0.0  0
 RLY  CONST_36  H19  C24  C15  C14     0.00   0.0  0
 RLY  CONST_37  H1   C04  C05  C06   180.00   0.0  0
 RLY  CONST_38  H12  C17  C16  C15   180.00   0.0  0
 RLY  CONST_39  O13  C09  N10  C11     0.00   0.0  0
 RLY  Var_01    C09  N10  C12  C07   -18.49  30.0  1
 RLY  Var_02    N10  C09  C08  C07    15.43  30.0  1
 RLY  Var_03    O01  S02  C03  C04  -160.96  30.0  1
 RLY  Var_04    C21  C18  O19  C20  -179.34  30.0  2
 RLY  Var_05    C24  C21  O22  C23     1.07  30.0  1
 RLY  Var_06    H4   C11  N10  C12    58.59  30.0  3
 RLY  Var_07    C27  N26  S02  C03    79.72  30.0  1
 RLY  Var_08    H13  C20  O19  C18   -61.08  30.0  3
 RLY  Var_09    H16  C23  O22  C21    61.64  30.0  3
 RLY  Var_10    C30  C29  N26  C27    96.32  30.0  3
 RLY  Var_11    S02  N26  C27  C28   -91.95  30.0  3
 RLY  Var_12    H23  C28  C27  N26  -175.07  30.0  3
 RLY  Var_13    H28  C30  C29  N26   -57.22  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
 RLY  chir_01  C07  C06  C12  C08  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
 RLY  plan-1  C14  0.020
 RLY  plan-1  C15  0.020
 RLY  plan-1  C16  0.020
 RLY  plan-1  C17  0.020
 RLY  plan-1  C18  0.020
 RLY  plan-1  C21  0.020
 RLY  plan-1  C24  0.020
 RLY  plan-1  O19  0.020
 RLY  plan-1  O22  0.020
 RLY  plan-1  H11  0.020
 RLY  plan-1  H12  0.020
 RLY  plan-1  H19  0.020
 RLY  plan-2  C03  0.020
 RLY  plan-2  C04  0.020
 RLY  plan-2  C05  0.020
 RLY  plan-2  C07  0.020
 RLY  plan-2  C14  0.020
 RLY  plan-2  C06  0.020
 RLY  plan-2  C15  0.020
 RLY  plan-2  C25  0.020
 RLY  plan-2  S02  0.020
 RLY  plan-2  H1   0.020
 RLY  plan-2  H2   0.020
 RLY  plan-2  H20  0.020
 RLY  plan-3  C12  0.020
 RLY  plan-3  C08  0.020
 RLY  plan-3  C09  0.020
 RLY  plan-3  N10  0.020
 RLY  plan-3  O13  0.020
 RLY  plan-3  C11  0.020

