# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 04:37:18 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S](=O)(N[C@@H](c1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4
#
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
 2WY  2WY  N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide  ligand  52  31  .  2022-07-22  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_2WY
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
 2WY  C7   C  CR15  0  -0.402  -4.0058  -0.3363  -1.1874
 2WY  C1   C  CR56  0   0.068  -4.9477   0.2092  -0.2489
 2WY  C6   C  CR16  0  -0.341  -6.3294   0.4021  -0.2236
 2WY  C5   C  CR16  0  -0.261  -6.8883   0.9808   0.9028
 2WY  C4   C  CR16  0  -0.272  -6.0967   1.3661   1.9924
 2WY  C3   C  CR16  0  -0.341  -4.7226   1.1825   1.9891
 2WY  C2   C  CR56  0   0.362  -4.1862   0.6022   0.8538
 2WY  O1   O  O     0  -0.462  -2.8790   0.3319   0.6327
 2WY  C8   C  CR5   0   0.427  -2.7958  -0.2338  -0.6021
 2WY  C9   C  CH1   0  -0.310  -1.4319  -0.5997  -1.0775
 2WY  C10  C  CR6   0   0.138  -0.5354   0.6219  -1.1734
 2WY  C11  C  CR16  0  -0.289   0.0933   1.1560  -0.0528
 2WY  C12  C  CR16  0  -0.236   0.9171   2.2632  -0.1760
 2WY  C13  C  CR16  0  -0.256   1.1189   2.8535  -1.4172
 2WY  C14  C  CR16  0  -0.240   0.4863   2.3317  -2.5358
 2WY  C15  C  CR16  0  -0.289  -0.3359   1.2196  -2.4117
 2WY  N1   N  NC1   0  -0.736  -0.9192  -1.6787  -0.2334
 2WY  S1   S  S     0   1.388   0.3803  -2.5788  -0.7103
 2WY  O4   O  OS    0  -0.649   0.4908  -3.6415   0.2737
 2WY  O5   O  OS    0  -0.652   0.1685  -2.8882  -2.1144
 2WY  C16  C  CR6   0  -0.202   1.8168  -1.5588  -0.5838
 2WY  C17  C  CR16  0  -0.336   2.3963  -1.3725   0.6631
 2WY  C18  C  CR6   0   0.329   3.4666  -0.5035   0.8026
 2WY  O2   O  O2    0  -0.492   4.0535  -0.4020   2.0179
 2WY  C23  C  CH2   0  -0.204   4.0514   0.8845   2.6350
 2WY  C22  C  CH2   0  -0.476   5.1095   1.8071   2.0704
 2WY  C24  C  CH2   0  -0.207   4.8916   2.1576   0.6151
 2WY  O3   O  O2    0  -0.488   4.9983   1.0297  -0.2545
 2WY  C19  C  CR6   0   0.336   3.9400   0.1937  -0.3198
 2WY  C21  C  CR16  0  -0.329   3.3456  -0.0142  -1.5580
 2WY  C20  C  CR16  0  -0.223   2.2883  -0.8926  -1.7036
 2WY  H1   H  HCR5  0   0.273  -4.2080  -0.7472  -2.1636
 2WY  H2   H  HCR6  0   0.260  -6.9481   0.1067  -1.0609
 2WY  H3   H  HCR6  0   0.259  -7.9576   1.1406   0.9462
 2WY  H4   H  HCR6  0   0.262  -6.5665   1.8170   2.8562
 2WY  H5   H  HCR6  0   0.273  -4.1066   1.4798   2.8273
 2WY  H6   H  HCH1  0   0.315  -1.5659  -1.0126  -2.0791
 2WY  H7   H  HCR6  0   0.249  -0.0362   0.7066   0.9239
 2WY  H8   H  HCR6  0   0.255   1.4034   2.6672   0.7029
 2WY  H9   H  HCR6  0   0.257   1.7685   3.7141  -1.5103
 2WY  H10  H  HCR6  0   0.257   0.6391   2.7817  -3.5081
 2WY  H11  H  HCR6  0   0.256  -0.8147   0.8052  -3.2913
 2WY  H12  H  HNC1  0   0.421  -0.9395  -1.5149   0.7671
 2WY  H13  H  HCR6  0   0.291   2.0377  -1.9012   1.5377
 2WY  H14  H  HCH2  0   0.222   3.0564   1.3371   2.5505
 2WY  H15  H  HCH2  0   0.256   4.2410   0.7005   3.6920
 2WY  H16  H  HCH2  0   0.252   5.0886   2.7356   2.6470
 2WY  H17  H  HCH2  0   0.249   6.1025   1.3727   2.2101
 2WY  H18  H  HCH2  0   0.223   3.9173   2.6396   0.4760
 2WY  H19  H  HCH2  0   0.259   5.6565   2.8560   0.2778
 2WY  H20  H  HCR6  0   0.277   3.7254   0.5225  -2.4171
 2WY  H21  H  HCR6  0   0.283   1.8378  -1.0338  -2.6750

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
 2WY  O5   S1   double    1.453  0.020  1.453
 2WY  C20  C21  aromatic  1.382  0.020  1.382
 2WY  C20  C16  aromatic  1.386  0.020  1.386
 2WY  C21  C19  aromatic  1.389  0.020  1.389
 2WY  O4   S1   double    1.453  0.020  1.453
 2WY  S1   C16  single    1.766  0.020  1.766
 2WY  S1   N1   single    1.651  0.020  1.651
 2WY  C16  C17  aromatic  1.388  0.020  1.388
 2WY  C19  O3   single    1.350  0.020  1.350
 2WY  C19  C18  aromatic  1.404  0.020  1.404
 2WY  O3   C24  single    1.428  0.020  1.428
 2WY  C17  C18  aromatic  1.386  0.020  1.386
 2WY  C18  O2   single    1.353  0.020  1.353
 2WY  N1   C9   single    1.463  0.020  1.463
 2WY  O2   C23  single    1.427  0.020  1.427
 2WY  C24  C22  single    1.513  0.020  1.513
 2WY  C7   C1   aromatic  1.437  0.020  1.437
 2WY  C7   C8   aromatic  1.348  0.020  1.348
 2WY  C22  C23  single    1.513  0.020  1.513
 2WY  C6   C1   aromatic  1.395  0.020  1.395
 2WY  C6   C5   aromatic  1.384  0.020  1.384
 2WY  C9   C8   single    1.490  0.020  1.490
 2WY  C9   C10  single    1.518  0.020  1.518
 2WY  C1   C2   aromatic  1.396  0.020  1.396
 2WY  C8   O1   aromatic  1.361  0.020  1.361
 2WY  C11  C10  aromatic  1.391  0.020  1.391
 2WY  C11  C12  aromatic  1.386  0.020  1.386
 2WY  C5   C4   aromatic  1.401  0.020  1.401
 2WY  C10  C15  aromatic  1.389  0.020  1.389
 2WY  C12  C13  aromatic  1.389  0.020  1.389
 2WY  C2   O1   aromatic  1.353  0.020  1.353
 2WY  C2   C3   aromatic  1.383  0.020  1.383
 2WY  C4   C3   aromatic  1.386  0.020  1.386
 2WY  C15  C14  aromatic  1.389  0.020  1.389
 2WY  C13  C14  aromatic  1.387  0.020  1.387
 2WY  C7   H1   single    0.930  0.020  1.080
 2WY  C6   H2   single    0.930  0.020  1.080
 2WY  C5   H3   single    0.930  0.020  1.080
 2WY  C4   H4   single    0.930  0.020  1.080
 2WY  C3   H5   single    0.930  0.020  1.080
 2WY  C9   H6   single    0.970  0.020  1.090
 2WY  C11  H7   single    0.930  0.020  1.080
 2WY  C12  H8   single    0.930  0.020  1.080
 2WY  C13  H9   single    0.930  0.020  1.080
 2WY  C14  H10  single    0.930  0.020  1.080
 2WY  C15  H11  single    0.930  0.020  1.080
 2WY  N1   H12  single    0.890  0.020  1.040
 2WY  C17  H13  single    0.930  0.020  1.080
 2WY  C23  H14  single    0.970  0.020  1.090
 2WY  C23  H15  single    0.970  0.020  1.090
 2WY  C22  H16  single    0.970  0.020  1.090
 2WY  C22  H17  single    0.970  0.020  1.090
 2WY  C24  H18  single    0.970  0.020  1.090
 2WY  C24  H19  single    0.970  0.020  1.090
 2WY  C21  H20  single    0.930  0.020  1.080
 2WY  C20  H21  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
 2WY  H1   C7   C8   126.18  3.000
 2WY  H1   C7   C1   127.80  3.000
 2WY  C8   C7   C1   106.01  3.000
 2WY  C2   C1   C6   119.12  3.000
 2WY  C2   C1   C7   105.37  3.000
 2WY  C6   C1   C7   135.50  3.000
 2WY  H2   C6   C5   120.85  3.000
 2WY  H2   C6   C1   120.95  3.000
 2WY  C5   C6   C1   118.19  3.000
 2WY  H3   C5   C4   119.12  3.000
 2WY  H3   C5   C6   119.57  3.000
 2WY  C4   C5   C6   121.31  3.000
 2WY  H4   C4   C3   119.18  3.000
 2WY  H4   C4   C5   119.36  3.000
 2WY  C3   C4   C5   121.46  3.000
 2WY  H5   C3   C2   122.03  3.000
 2WY  H5   C3   C4   121.74  3.000
 2WY  C2   C3   C4   116.22  3.000
 2WY  O1   C2   C3   126.34  3.000
 2WY  C3   C2   C1   123.69  3.000
 2WY  O1   C2   C1   109.97  3.000
 2WY  C8   O1   C2   106.89  3.000
 2WY  C9   C8   O1   116.59  3.000
 2WY  O1   C8   C7   111.75  3.000
 2WY  C9   C8   C7   131.64  3.000
 2WY  H6   C9   N1   107.06  3.000
 2WY  H6   C9   C10  108.60  3.000
 2WY  N1   C9   C10  115.02  3.000
 2WY  H6   C9   C8   105.86  3.000
 2WY  C10  C9   C8   111.29  3.000
 2WY  N1   C9   C8   108.53  3.000
 2WY  C15  C10  C11  119.19  3.000
 2WY  C15  C10  C9   119.16  3.000
 2WY  C11  C10  C9   121.65  3.000
 2WY  H7   C11  C12  118.87  3.000
 2WY  H7   C11  C10  120.86  3.000
 2WY  C12  C11  C10  120.25  3.000
 2WY  H8   C12  C13  120.10  3.000
 2WY  H8   C12  C11  119.55  3.000
 2WY  C13  C12  C11  120.35  3.000
 2WY  H9   C13  C14  120.23  3.000
 2WY  H9   C13  C12  120.12  3.000
 2WY  C14  C13  C12  119.64  3.000
 2WY  H10  C14  C15  119.79  3.000
 2WY  H10  C14  C13  120.25  3.000
 2WY  C15  C14  C13  119.95  3.000
 2WY  H11  C15  C14  119.69  3.000
 2WY  H11  C15  C10  119.69  3.000
 2WY  C14  C15  C10  120.61  3.000
 2WY  H12  N1   S1   112.88  3.000
 2WY  H12  N1   C9   116.31  3.000
 2WY  S1   N1   C9   120.75  3.000
 2WY  C16  S1   O5   108.10  3.000
 2WY  C16  S1   O4   108.19  3.000
 2WY  O5   S1   O4   120.65  3.000
 2WY  C16  S1   N1   107.73  3.000
 2WY  O4   S1   N1   105.25  3.000
 2WY  O5   S1   N1   106.29  3.000
 2WY  C20  C16  C17  121.30  3.000
 2WY  C17  C16  S1   118.78  3.000
 2WY  C20  C16  S1   119.77  3.000
 2WY  H13  C17  C18  118.72  3.000
 2WY  H13  C17  C16  121.46  3.000
 2WY  C18  C17  C16  119.82  3.000
 2WY  C19  C18  O2   122.31  3.000
 2WY  O2   C18  C17  118.19  3.000
 2WY  C19  C18  C17  119.44  3.000
 2WY  C23  O2   C18  117.09  3.000
 2WY  H15  C23  H14  107.61  3.000
 2WY  H15  C23  C22  110.08  3.000
 2WY  H14  C23  C22  110.75  3.000
 2WY  H15  C23  O2   105.49  3.000
 2WY  H14  C23  O2   109.88  3.000
 2WY  C22  C23  O2   112.79  3.000
 2WY  H17  C22  H16  106.71  3.000
 2WY  H17  C22  C24  110.24  3.000
 2WY  H16  C22  C24  107.93  3.000
 2WY  H17  C22  C23  110.21  3.000
 2WY  H16  C22  C23  107.92  3.000
 2WY  C24  C22  C23  113.55  3.000
 2WY  H19  C24  H18  107.63  3.000
 2WY  H19  C24  O3   105.39  3.000
 2WY  H18  C24  O3   109.67  3.000
 2WY  H19  C24  C22  110.20  3.000
 2WY  H18  C24  C22  110.61  3.000
 2WY  O3   C24  C22  113.09  3.000
 2WY  C19  O3   C24  117.38  3.000
 2WY  C21  C19  O3   118.11  3.000
 2WY  O3   C19  C18  122.23  3.000
 2WY  C21  C19  C18  119.61  3.000
 2WY  H20  C21  C20  120.00  3.000
 2WY  H20  C21  C19  118.91  3.000
 2WY  C20  C21  C19  121.09  3.000
 2WY  H21  C20  C21  119.79  3.000
 2WY  H21  C20  C16  121.47  3.000
 2WY  C21  C20  C16  118.72  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
 2WY  CONST_01  C5   C6   C1   C7   180.00   0.0  0
 2WY  CONST_02  O1   C2   C1   C7     0.00   0.0  0
 2WY  CONST_03  C3   C2   C1   C7   180.00   0.0  0
 2WY  CONST_04  C2   O1   C8   C7     0.00   0.0  0
 2WY  CONST_05  O1   C8   C7   C1     0.00   0.0  0
 2WY  CONST_06  C4   C5   C6   C1     0.00   0.0  0
 2WY  CONST_07  C8   O1   C2   C1     0.00   0.0  0
 2WY  CONST_08  C4   C3   C2   C1     0.00   0.0  0
 2WY  CONST_09  C8   C7   C1   C6   180.00   0.0  0
 2WY  CONST_10  O1   C2   C1   C6   180.00   0.0  0
 2WY  CONST_11  C3   C2   C1   C6     0.00   0.0  0
 2WY  CONST_12  C3   C4   C5   C6     0.00   0.0  0
 2WY  CONST_13  C2   C1   C6   C5     0.00   0.0  0
 2WY  CONST_14  C2   C3   C4   C5     0.00   0.0  0
 2WY  CONST_15  O1   C2   C3   C4   180.00   0.0  0
 2WY  CONST_16  C8   O1   C2   C3   180.00   0.0  0
 2WY  CONST_17  C8   C7   C1   C2     0.00   0.0  0
 2WY  CONST_18  C13  C12  C11  C10    0.00   0.0  0
 2WY  CONST_19  C13  C14  C15  C10    0.00   0.0  0
 2WY  CONST_20  C14  C15  C10  C11    0.00   0.0  0
 2WY  CONST_21  C14  C13  C12  C11    0.00   0.0  0
 2WY  CONST_22  C15  C10  C11  C12    0.00   0.0  0
 2WY  CONST_23  C15  C14  C13  C12    0.00   0.0  0
 2WY  CONST_24  C19  C21  C20  C16    0.00   0.0  0
 2WY  CONST_25  C19  C18  C17  C16    0.00   0.0  0
 2WY  CONST_26  C21  C20  C16  C17    0.00   0.0  0
 2WY  CONST_27  C21  C19  C18  C17    0.00   0.0  0
 2WY  CONST_28  C20  C21  C19  C18    0.00   0.0  0
 2WY  CONST_29  C20  C16  C17  C18    0.00   0.0  0
 2WY  CONST_30  C9   C8   C7   C1   180.00   0.0  0
 2WY  CONST_31  C9   C8   O1   C2   180.00   0.0  0
 2WY  CONST_32  C12  C11  C10  C9   180.00   0.0  0
 2WY  CONST_33  C14  C15  C10  C9   180.00   0.0  0
 2WY  CONST_34  C21  C20  C16  S1   180.00   0.0  0
 2WY  CONST_35  C18  C17  C16  S1   180.00   0.0  0
 2WY  CONST_36  H2   C6   C1   C7     0.00   0.0  0
 2WY  CONST_37  H3   C5   C6   C1   180.00   0.0  0
 2WY  CONST_38  H5   C3   C2   C1   180.00   0.0  0
 2WY  CONST_39  H1   C7   C1   C6     0.00   0.0  0
 2WY  CONST_40  H4   C4   C5   C6   180.00   0.0  0
 2WY  CONST_41  H8   C12  C11  C10  180.00   0.0  0
 2WY  CONST_42  H10  C14  C15  C10  180.00   0.0  0
 2WY  CONST_43  H11  C15  C10  C11  180.00   0.0  0
 2WY  CONST_44  H9   C13  C12  C11  180.00   0.0  0
 2WY  CONST_45  H7   C11  C12  C13  180.00   0.0  0
 2WY  CONST_46  H20  C21  C20  C16  180.00   0.0  0
 2WY  CONST_47  H21  C20  C16  C17  180.00   0.0  0
 2WY  CONST_48  H13  C17  C18  O2     0.00   0.0  0
 2WY  Var_01    C22  C23  O2   C18  -78.59  30.0  1
 2WY  Var_02    C24  C22  C23  O2    64.66  30.0  1
 2WY  Var_03    C19  C18  O2   C23   62.72  30.0  1
 2WY  Var_04    O3   C24  C22  C23  -64.83  30.0  1
 2WY  Var_05    C21  C19  O3   C24  121.76  30.0  1
 2WY  Var_06    C20  C16  S1   N1   -96.10  30.0  2
 2WY  Var_07    C16  S1   N1   C9    71.82  30.0  2

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
 2WY  chir_01  C9  N1  C8  C10  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
 2WY  plan-1  C9   0.020
 2WY  plan-1  C10  0.020
 2WY  plan-1  C11  0.020
 2WY  plan-1  C12  0.020
 2WY  plan-1  C13  0.020
 2WY  plan-1  C14  0.020
 2WY  plan-1  C15  0.020
 2WY  plan-1  H7   0.020
 2WY  plan-1  H8   0.020
 2WY  plan-1  H9   0.020
 2WY  plan-1  H10  0.020
 2WY  plan-1  H11  0.020
 2WY  plan-2  C7   0.020
 2WY  plan-2  C1   0.020
 2WY  plan-2  C6   0.020
 2WY  plan-2  C5   0.020
 2WY  plan-2  C4   0.020
 2WY  plan-2  C3   0.020
 2WY  plan-2  C2   0.020
 2WY  plan-2  O1   0.020
 2WY  plan-2  C8   0.020
 2WY  plan-2  C9   0.020
 2WY  plan-2  H1   0.020
 2WY  plan-2  H2   0.020
 2WY  plan-2  H3   0.020
 2WY  plan-2  H4   0.020
 2WY  plan-2  H5   0.020
 2WY  plan-3  S1   0.020
 2WY  plan-3  C16  0.020
 2WY  plan-3  C17  0.020
 2WY  plan-3  C18  0.020
 2WY  plan-3  O2   0.020
 2WY  plan-3  O3   0.020
 2WY  plan-3  C19  0.020
 2WY  plan-3  C21  0.020
 2WY  plan-3  C20  0.020
 2WY  plan-3  H13  0.020
 2WY  plan-3  H20  0.020
 2WY  plan-3  H21  0.020

