# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 12:34:27 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3OCCCOc3c2)c4sc5ccccc5c4
#
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
 2WX  2WX  N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide  ligand  52  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2WX
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
 2WX  C18  C   CR15  0  -0.251   3.5605  -0.0038   1.2137
 2WX  C20  C   CR56  0   0.221   4.8311   0.1695   0.5750
 2WX  C21  C   CR16  0  -0.319   6.1090   0.2134   1.1448
 2WX  C22  C   CR16  0  -0.254   7.2080   0.3874   0.3290
 2WX  C23  C   CR16  0  -0.269   7.0578   0.5233  -1.0576
 2WX  C24  C   CR16  0  -0.276   5.8073   0.4855  -1.6442
 2WX  C19  C   CR56  0  -0.221   4.7008   0.3066  -0.8181
 2WX  S2   S   S2    0   0.225   3.0390   0.2399  -1.3054
 2WX  C3   C   CR5   0  -0.099   2.5280   0.0038   0.3426
 2WX  C1   C   CH1   0  -0.253   1.0771  -0.2195   0.6561
 2WX  C2   C   CR6   0   0.208   0.2026   0.7531  -0.1142
 2WX  C4   C   CR16  0  -0.305  -0.3586   0.4052  -1.3386
 2WX  C5   C   CR16  0  -0.221  -1.1257   1.3027  -2.0632
 2WX  C6   C   CR16  0  -0.280  -1.3432   2.5802  -1.5693
 2WX  C7   C   CR16  0  -0.200  -0.7900   2.9556  -0.3550
 2WX  C8   C   CR6   0  -0.098  -0.0248   2.0436   0.3550
 2WX  CL1  CL  CL    0  -0.120   0.6577   2.5531   1.8678
 2WX  N1   N   NC1   0  -0.728   0.7706  -1.6256   0.4380
 2WX  S1   S   S     0   1.389  -0.4799  -2.3627   1.2192
 2WX  O1   O   OS    0  -0.648  -0.3863  -3.7655   0.8570
 2WX  O2   O   OS    0  -0.648  -0.3989  -1.9489   2.6100
 2WX  C9   C   CR6   0  -0.205  -1.9815  -1.7163   0.5500
 2WX  C10  C   CR16  0  -0.331  -2.5988  -0.6441   1.1760
 2WX  C13  C   CR6   0   0.340  -3.7360  -0.0792   0.6184
 2WX  O4   O   O2    0  -0.491  -4.3650   0.8973   1.3105
 2WX  C16  C   CH2   0  -0.208  -4.5049   2.1699   0.6794
 2WX  C17  C   CH2   0  -0.479  -5.6123   2.1968  -0.3509
 2WX  C15  C   CH2   0  -0.204  -5.3639   1.2811  -1.5296
 2WX  O3   O   O2    0  -0.487  -5.3527  -0.1016  -1.1696
 2WX  C14  C   CR6   0   0.339  -4.2334  -0.5845  -0.5924
 2WX  C11  C   CR16  0  -0.343  -3.5983  -1.6626  -1.1997
 2WX  C12  C   CR16  0  -0.242  -2.4773  -2.2416  -0.6344
 2WX  H1   H   HCR5  0   0.274   3.4348  -0.1318   2.2804
 2WX  H2   H   HCR6  0   0.260   6.2278   0.1093   2.2159
 2WX  H3   H   HCR6  0   0.260   8.1991   0.4196   0.7620
 2WX  H4   H   HCR6  0   0.263   7.9322   0.6602  -1.6799
 2WX  H5   H   HCR6  0   0.271   5.6939   0.5892  -2.7154
 2WX  H6   H   HCH1  0   0.301   0.9608  -0.0401   1.7260
 2WX  H7   H   HCR6  0   0.255  -0.2052  -0.5890  -1.7368
 2WX  H8   H   HCR6  0   0.267  -1.5530   1.0016  -3.0098
 2WX  H9   H   HCR6  0   0.275  -1.9436   3.2897  -2.1228
 2WX  H10  H   HCR6  0   0.284  -0.9551   3.9495   0.0385
 2WX  H11  H   HNC1  0   0.423   0.9773  -2.0161  -0.4742
 2WX  H12  H   HCR6  0   0.290  -2.2297  -0.2452   2.1120
 2WX  H13  H   HCH2  0   0.255  -4.7245   2.8695   1.4851
 2WX  H14  H   HCH2  0   0.229  -3.5504   2.4654   0.2318
 2WX  H15  H   HCH2  0   0.249  -6.5708   1.9570   0.1158
 2WX  H16  H   HCH2  0   0.253  -5.6931   3.2181  -0.7326
 2WX  H17  H   HCH2  0   0.259  -6.1658   1.3820  -2.2595
 2WX  H18  H   HCH2  0   0.223  -4.4235   1.5398  -2.0293
 2WX  H19  H   HCR6  0   0.282  -4.0027  -2.0534  -2.1244
 2WX  H20  H   HCR6  0   0.287  -2.0019  -3.0797  -1.1256

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
 2WX  C7   C6   aromatic  1.386  0.020  1.386
 2WX  C7   C8   aromatic  1.386  0.020  1.386
 2WX  C6   C5   aromatic  1.387  0.020  1.387
 2WX  C24  C23  aromatic  1.382  0.020  1.382
 2WX  C24  C19  aromatic  1.392  0.020  1.392
 2WX  CL1  C8   single    1.736  0.020  1.736
 2WX  S2   C19  aromatic  1.733  0.020  1.733
 2WX  S2   C3   aromatic  1.741  0.020  1.741
 2WX  C23  C22  aromatic  1.401  0.020  1.401
 2WX  C8   C2   aromatic  1.392  0.020  1.392
 2WX  C19  C20  aromatic  1.406  0.020  1.406
 2WX  C5   C4   aromatic  1.385  0.020  1.385
 2WX  C2   C4   aromatic  1.391  0.020  1.391
 2WX  C2   C1   single    1.518  0.020  1.518
 2WX  C22  C21  aromatic  1.380  0.020  1.380
 2WX  C3   C1   single    1.501  0.020  1.501
 2WX  C3   C18  aromatic  1.351  0.020  1.351
 2WX  C20  C21  aromatic  1.400  0.020  1.400
 2WX  C20  C18  aromatic  1.433  0.020  1.433
 2WX  C1   N1   single    1.456  0.020  1.456
 2WX  C16  C17  single    1.513  0.020  1.513
 2WX  C16  O4   single    1.427  0.020  1.427
 2WX  C17  C15  single    1.513  0.020  1.513
 2WX  C15  O3   single    1.429  0.020  1.429
 2WX  O4   C13  single    1.352  0.020  1.352
 2WX  N1   S1   single    1.648  0.020  1.648
 2WX  C13  C10  aromatic  1.387  0.020  1.387
 2WX  C13  C14  aromatic  1.403  0.020  1.403
 2WX  C10  C9   aromatic  1.387  0.020  1.387
 2WX  O3   C14  single    1.349  0.020  1.349
 2WX  C14  C11  aromatic  1.391  0.020  1.391
 2WX  C9   S1   single    1.766  0.020  1.766
 2WX  C9   C12  aromatic  1.387  0.020  1.387
 2WX  O2   S1   double    1.453  0.020  1.453
 2WX  S1   O1   double    1.452  0.020  1.452
 2WX  C11  C12  aromatic  1.383  0.020  1.383
 2WX  C18  H1   single    0.930  0.020  1.080
 2WX  C21  H2   single    0.930  0.020  1.080
 2WX  C22  H3   single    0.930  0.020  1.080
 2WX  C23  H4   single    0.930  0.020  1.080
 2WX  C24  H5   single    0.930  0.020  1.080
 2WX  C1   H6   single    0.970  0.020  1.090
 2WX  C4   H7   single    0.930  0.020  1.080
 2WX  C5   H8   single    0.930  0.020  1.080
 2WX  C6   H9   single    0.930  0.020  1.080
 2WX  C7   H10  single    0.930  0.020  1.080
 2WX  N1   H11  single    0.890  0.020  1.040
 2WX  C10  H12  single    0.930  0.020  1.080
 2WX  C16  H13  single    0.970  0.020  1.090
 2WX  C16  H14  single    0.970  0.020  1.090
 2WX  C17  H15  single    0.970  0.020  1.090
 2WX  C17  H16  single    0.970  0.020  1.090
 2WX  C15  H17  single    0.970  0.020  1.090
 2WX  C15  H18  single    0.970  0.020  1.090
 2WX  C11  H19  single    0.930  0.020  1.080
 2WX  C12  H20  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
 2WX  H1   C18  C3   123.22  3.000
 2WX  H1   C18  C20  123.85  3.000
 2WX  C3   C18  C20  112.94  3.000
 2WX  C19  C20  C21  119.01  3.000
 2WX  C21  C20  C18  129.19  3.000
 2WX  C19  C20  C18  111.80  3.000
 2WX  H2   C21  C22  120.65  3.000
 2WX  H2   C21  C20  119.99  3.000
 2WX  C22  C21  C20  119.37  3.000
 2WX  H3   C22  C23  119.43  3.000
 2WX  H3   C22  C21  119.78  3.000
 2WX  C23  C22  C21  120.79  3.000
 2WX  H4   C23  C24  119.39  3.000
 2WX  H4   C23  C22  119.65  3.000
 2WX  C24  C23  C22  120.96  3.000
 2WX  H5   C24  C19  121.08  3.000
 2WX  H5   C24  C23  120.83  3.000
 2WX  C19  C24  C23  118.09  3.000
 2WX  S2   C19  C24  126.88  3.000
 2WX  S2   C19  C20  111.33  3.000
 2WX  C24  C19  C20  121.78  3.000
 2WX  C3   S2   C19   91.18  3.000
 2WX  C1   C3   S2   120.10  3.000
 2WX  C1   C3   C18  127.10  3.000
 2WX  S2   C3   C18  112.75  3.000
 2WX  H6   C1   N1   106.46  3.000
 2WX  H6   C1   C2   109.32  3.000
 2WX  N1   C1   C2   114.94  3.000
 2WX  H6   C1   C3   106.46  3.000
 2WX  N1   C1   C3   108.42  3.000
 2WX  C2   C1   C3   110.83  3.000
 2WX  C8   C2   C4   117.56  3.000
 2WX  C4   C2   C1   121.25  3.000
 2WX  C8   C2   C1   121.14  3.000
 2WX  H7   C4   C5   118.78  3.000
 2WX  H7   C4   C2   119.78  3.000
 2WX  C5   C4   C2   121.45  3.000
 2WX  H8   C5   C6   120.42  3.000
 2WX  H8   C5   C4   119.75  3.000
 2WX  C6   C5   C4   119.83  3.000
 2WX  H9   C6   C7   119.48  3.000
 2WX  H9   C6   C5   120.60  3.000
 2WX  C7   C6   C5   119.92  3.000
 2WX  H10  C7   C8   120.16  3.000
 2WX  H10  C7   C6   120.44  3.000
 2WX  C8   C7   C6   119.40  3.000
 2WX  CL1  C8   C7   118.05  3.000
 2WX  CL1  C8   C2   120.11  3.000
 2WX  C7   C8   C2   121.84  3.000
 2WX  H11  N1   S1   114.13  3.000
 2WX  H11  N1   C1   117.65  3.000
 2WX  S1   N1   C1   121.38  3.000
 2WX  C9   S1   O2   107.80  3.000
 2WX  O2   S1   O1   120.68  3.000
 2WX  C9   S1   O1   108.29  3.000
 2WX  O1   S1   N1   105.36  3.000
 2WX  O2   S1   N1   106.49  3.000
 2WX  C9   S1   N1   107.56  3.000
 2WX  C12  C9   C10  121.28  3.000
 2WX  C12  C9   S1   119.25  3.000
 2WX  C10  C9   S1   119.36  3.000
 2WX  H12  C10  C13  118.51  3.000
 2WX  H12  C10  C9   121.57  3.000
 2WX  C13  C10  C9   119.90  3.000
 2WX  C14  C13  O4   122.47  3.000
 2WX  C14  C13  C10  119.41  3.000
 2WX  O4   C13  C10  118.02  3.000
 2WX  C16  O4   C13  117.59  3.000
 2WX  H14  C16  H13  107.74  3.000
 2WX  H14  C16  C17  110.79  3.000
 2WX  H13  C16  C17  110.17  3.000
 2WX  H14  C16  O4   109.63  3.000
 2WX  H13  C16  O4   105.38  3.000
 2WX  C17  C16  O4   112.88  3.000
 2WX  H16  C17  H15  106.81  3.000
 2WX  H16  C17  C15  107.79  3.000
 2WX  H15  C17  C15  110.12  3.000
 2WX  H16  C17  C16  107.97  3.000
 2WX  H15  C17  C16  110.32  3.000
 2WX  C15  C17  C16  113.55  3.000
 2WX  H18  C15  H17  107.72  3.000
 2WX  H18  C15  O3   109.67  3.000
 2WX  H17  C15  O3   105.33  3.000
 2WX  H18  C15  C17  110.68  3.000
 2WX  H17  C15  C17  110.19  3.000
 2WX  O3   C15  C17  112.99  3.000
 2WX  C14  O3   C15  117.44  3.000
 2WX  C11  C14  O3   118.01  3.000
 2WX  C11  C14  C13  119.61  3.000
 2WX  O3   C14  C13  122.31  3.000
 2WX  H19  C11  C12  120.07  3.000
 2WX  H19  C11  C14  118.84  3.000
 2WX  C12  C11  C14  121.09  3.000
 2WX  H20  C12  C11  119.69  3.000
 2WX  H20  C12  C9   121.61  3.000
 2WX  C11  C12  C9   118.70  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
 2WX  CONST_01  C19  S2   C3   C18    0.00   0.0  0
 2WX  CONST_02  C24  C19  C20  C18  180.00   0.0  0
 2WX  CONST_03  S2   C19  C20  C18    0.00   0.0  0
 2WX  CONST_04  C22  C21  C20  C18  180.00   0.0  0
 2WX  CONST_05  C23  C24  C19  C20    0.00   0.0  0
 2WX  CONST_06  C3   S2   C19  C20    0.00   0.0  0
 2WX  CONST_07  C23  C22  C21  C20    0.00   0.0  0
 2WX  CONST_08  S2   C3   C18  C20    0.00   0.0  0
 2WX  CONST_09  C24  C23  C22  C21    0.00   0.0  0
 2WX  CONST_10  C24  C19  C20  C21    0.00   0.0  0
 2WX  CONST_11  S2   C19  C20  C21  180.00   0.0  0
 2WX  CONST_12  C3   C18  C20  C21  180.00   0.0  0
 2WX  CONST_13  C19  C24  C23  C22    0.00   0.0  0
 2WX  CONST_14  C19  C20  C21  C22    0.00   0.0  0
 2WX  CONST_15  S2   C19  C24  C23  180.00   0.0  0
 2WX  CONST_16  C3   S2   C19  C24  180.00   0.0  0
 2WX  CONST_17  C3   C18  C20  C19    0.00   0.0  0
 2WX  CONST_18  C6   C7   C8   C2     0.00   0.0  0
 2WX  CONST_19  C6   C5   C4   C2     0.00   0.0  0
 2WX  CONST_20  C7   C6   C5   C4     0.00   0.0  0
 2WX  CONST_21  C7   C8   C2   C4     0.00   0.0  0
 2WX  CONST_22  C8   C7   C6   C5     0.00   0.0  0
 2WX  CONST_23  C8   C2   C4   C5     0.00   0.0  0
 2WX  CONST_24  C14  C11  C12  C9     0.00   0.0  0
 2WX  CONST_25  C11  C12  C9   C10    0.00   0.0  0
 2WX  CONST_26  C12  C9   C10  C13    0.00   0.0  0
 2WX  CONST_27  C1   C3   C18  C20  180.00   0.0  0
 2WX  CONST_28  C1   C3   S2   C19  180.00   0.0  0
 2WX  CONST_29  C7   C8   C2   C1   180.00   0.0  0
 2WX  CONST_30  C5   C4   C2   C1   180.00   0.0  0
 2WX  CONST_31  CL1  C8   C2   C4   180.00   0.0  0
 2WX  CONST_32  CL1  C8   C7   C6   180.00   0.0  0
 2WX  CONST_33  C13  C10  C9   S1   180.00   0.0  0
 2WX  CONST_34  C11  C12  C9   S1   180.00   0.0  0
 2WX  CONST_35  H2   C21  C20  C18    0.00   0.0  0
 2WX  CONST_36  H5   C24  C19  C20  180.00   0.0  0
 2WX  CONST_37  H3   C22  C21  C20  180.00   0.0  0
 2WX  CONST_38  H4   C23  C22  C21  180.00   0.0  0
 2WX  CONST_39  H1   C18  C20  C21    0.00   0.0  0
 2WX  CONST_40  H10  C7   C8   C2   180.00   0.0  0
 2WX  CONST_41  H8   C5   C4   C2   180.00   0.0  0
 2WX  CONST_42  H9   C6   C5   C4   180.00   0.0  0
 2WX  CONST_43  H7   C4   C5   C6   180.00   0.0  0
 2WX  CONST_44  H19  C11  C12  C9   180.00   0.0  0
 2WX  CONST_45  H20  C12  C9   C10  180.00   0.0  0
 2WX  CONST_46  H12  C10  C9   C12  180.00   0.0  0
 2WX  Var_01    C10  C9   S1   N1   -94.00  30.0  2
 2WX  Var_02    C9   S1   N1   C1    70.27  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
 2WX  chir_01  C1  C2  C3  N1  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
 2WX  plan-1  C1   0.020
 2WX  plan-1  C2   0.020
 2WX  plan-1  C4   0.020
 2WX  plan-1  C5   0.020
 2WX  plan-1  C6   0.020
 2WX  plan-1  C7   0.020
 2WX  plan-1  C8   0.020
 2WX  plan-1  CL1  0.020
 2WX  plan-1  H7   0.020
 2WX  plan-1  H8   0.020
 2WX  plan-1  H9   0.020
 2WX  plan-1  H10  0.020
 2WX  plan-2  C18  0.020
 2WX  plan-2  C20  0.020
 2WX  plan-2  C21  0.020
 2WX  plan-2  C22  0.020
 2WX  plan-2  C23  0.020
 2WX  plan-2  C24  0.020
 2WX  plan-2  C19  0.020
 2WX  plan-2  S2   0.020
 2WX  plan-2  C3   0.020
 2WX  plan-2  C1   0.020
 2WX  plan-2  H1   0.020
 2WX  plan-2  H2   0.020
 2WX  plan-2  H3   0.020
 2WX  plan-2  H4   0.020
 2WX  plan-2  H5   0.020
 2WX  plan-3  S1   0.020
 2WX  plan-3  C9   0.020
 2WX  plan-3  C10  0.020
 2WX  plan-3  C13  0.020
 2WX  plan-3  O4   0.020
 2WX  plan-3  O3   0.020
 2WX  plan-3  C14  0.020
 2WX  plan-3  C11  0.020
 2WX  plan-3  C12  0.020
 2WX  plan-3  H12  0.020
 2WX  plan-3  H19  0.020
 2WX  plan-3  H20  0.020

