# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 23:54:36 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]-~{N}-oxidanyl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(=O)NO
#
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
 LPW  LPW  2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]-~{N}-oxidanyl-ethanamide  ligand  47  28  .  2022-07-25  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_LPW
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
 LPW  O3   O  O     0  -0.457  -5.1370  -1.4283  -0.4575
 LPW  C24  C  C     0   0.553  -3.9861  -1.7919  -0.5875
 LPW  N1   N  NH1   0  -0.374  -3.5437  -3.0229  -0.2605
 LPW  ON1  O  OH1   0  -0.545  -4.3491  -3.8422   0.4749
 LPW  C23  C  CH2   0  -0.731  -2.9262  -0.9402  -1.2656
 LPW  C22  C  CR6   0   0.247  -3.2138   0.5275  -1.1286
 LPW  C21  C  CR16  0  -0.307  -3.8516   1.1751  -2.1805
 LPW  C20  C  CR16  0  -0.221  -4.1543   2.5278  -2.1290
 LPW  C19  C  CR16  0  -0.256  -3.8204   3.2720  -1.0092
 LPW  C18  C  CR16  0  -0.236  -3.1874   2.6544   0.0574
 LPW  C17  C  CR6   0  -0.237  -2.8907   1.2981  -0.0065
 LPW  S1   S  S     0   1.206  -2.1097   0.5830   1.4235
 LPW  OSB  O  OS    0  -0.645  -2.1302   1.5859   2.4840
 LPW  OSA  O  OS    0  -0.646  -2.7027  -0.7259   1.6842
 LPW  C13  C  CR6   0  -0.194  -0.4217   0.3479   0.9483
 LPW  C12  C  CR16  0  -0.233   0.1082  -0.9300   0.8550
 LPW  C11  C  CR16  0  -0.310   1.4478  -1.0858   0.5394
 LPW  C10  C  CR6   0   0.118   2.2714   0.0194   0.3173
 LPW  C15  C  CR16  0  -0.305   1.7072   1.2966   0.4143
 LPW  C14  C  CR16  0  -0.194   0.3755   1.4670   0.7375
 LPW  C4   C  CR6   0   0.067   3.6997  -0.1508   0.0034
 LPW  C3   C  CR16  0  -0.290   4.1567  -1.2470  -0.7355
 LPW  C2   C  CR16  0  -0.327   5.4963  -1.4111  -1.0224
 LPW  C1   C  CR6   0   0.379   6.4345  -0.4786  -0.5713
 LPW  OA   O  O2    0  -0.467   7.7164  -0.7178  -0.8917
 LPW  C8   C  CH3   0  -0.438   8.7046   0.2008  -0.4650
 LPW  C6   C  CR16  0  -0.368   5.9977   0.6188   0.1676
 LPW  C5   C  CR16  0  -0.292   4.6465   0.7711   0.4427
 LPW  H1   H  HNH1  0   0.410  -2.5585  -3.2144  -0.1505
 LPW  H2   H  HOH1  0   0.478  -4.7400  -4.4629  -0.1527
 LPW  H3   H  HCH2  0   0.282  -1.9204  -1.2022  -0.9345
 LPW  H4   H  HCH2  0   0.319  -2.9513  -1.1962  -2.3279
 LPW  H5   H  HCR6  0   0.271  -4.1138   0.6045  -3.0625
 LPW  H6   H  HCR6  0   0.274  -4.6507   2.9977  -2.9673
 LPW  H7   H  HCR6  0   0.274  -4.0503   4.3274  -0.9590
 LPW  H8   H  HCR6  0   0.287  -2.9265   3.2335   0.9318
 LPW  H9   H  HCR6  0   0.287  -0.5021  -1.8036   1.0403
 LPW  H10  H  HCR6  0   0.269   1.8563  -2.0868   0.4950
 LPW  H11  H  HCR6  0   0.271   2.3131   2.1732   0.2264
 LPW  H12  H  HCR6  0   0.287  -0.0304   2.4679   0.8114
 LPW  H13  H  HCR6  0   0.259   3.4539  -1.9782  -1.1151
 LPW  H14  H  HCR6  0   0.267   5.8272  -2.2627  -1.6036
 LPW  H15  H  HCH3  0   0.262   9.6544  -0.1729  -0.8383
 LPW  H16  H  HCH3  0   0.231   8.5356   1.2006  -0.8727
 LPW  H17  H  HCH3  0   0.231   8.7561   0.2674   0.6248
 LPW  H18  H  HCR6  0   0.283   6.6892   1.3596   0.5444
 LPW  H19  H  HCR6  0   0.262   4.3407   1.6239   1.0358

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
 LPW  OSA  S1   double    1.460  0.020  1.460
 LPW  C23  C22  single    1.502  0.020  1.502
 LPW  C23  C24  single    1.519  0.020  1.519
 LPW  N1   C24  single    1.348  0.020  1.348
 LPW  N1   ON1  single    1.364  0.020  1.364
 LPW  OSB  S1   double    1.460  0.020  1.460
 LPW  S1   C17  single    1.779  0.020  1.779
 LPW  S1   C13  single    1.769  0.020  1.769
 LPW  C22  C17  aromatic  1.399  0.020  1.399
 LPW  C22  C21  aromatic  1.390  0.020  1.390
 LPW  C24  O3   double    1.214  0.020  1.214
 LPW  C17  C18  aromatic  1.390  0.020  1.390
 LPW  C21  C20  aromatic  1.387  0.020  1.387
 LPW  C12  C13  aromatic  1.387  0.020  1.387
 LPW  C12  C11  aromatic  1.385  0.020  1.385
 LPW  C13  C14  aromatic  1.390  0.020  1.390
 LPW  C18  C19  aromatic  1.386  0.020  1.386
 LPW  C20  C19  aromatic  1.385  0.020  1.385
 LPW  C11  C10  aromatic  1.396  0.020  1.396
 LPW  C14  C15  aromatic  1.381  0.020  1.381
 LPW  C10  C15  aromatic  1.400  0.020  1.400
 LPW  C10  C4   single    1.472  0.020  1.472
 LPW  C3   C4   aromatic  1.399  0.020  1.399
 LPW  C3   C2   aromatic  1.380  0.020  1.380
 LPW  C4   C5   aromatic  1.393  0.020  1.393
 LPW  C2   C1   aromatic  1.398  0.020  1.398
 LPW  C5   C6   aromatic  1.387  0.020  1.387
 LPW  C1   C6   aromatic  1.393  0.020  1.393
 LPW  C1   OA   single    1.343  0.020  1.343
 LPW  OA   C8   single    1.415  0.020  1.415
 LPW  N1   H1   single    0.890  0.020  1.040
 LPW  ON1  H2   single    0.850  0.020  0.980
 LPW  C23  H3   single    0.970  0.020  1.090
 LPW  C23  H4   single    0.970  0.020  1.090
 LPW  C21  H5   single    0.930  0.020  1.080
 LPW  C20  H6   single    0.930  0.020  1.080
 LPW  C19  H7   single    0.930  0.020  1.080
 LPW  C18  H8   single    0.930  0.020  1.080
 LPW  C12  H9   single    0.930  0.020  1.080
 LPW  C11  H10  single    0.930  0.020  1.080
 LPW  C15  H11  single    0.930  0.020  1.080
 LPW  C14  H12  single    0.930  0.020  1.080
 LPW  C3   H13  single    0.930  0.020  1.080
 LPW  C2   H14  single    0.930  0.020  1.080
 LPW  C8   H15  single    0.970  0.020  1.090
 LPW  C8   H16  single    0.970  0.020  1.090
 LPW  C8   H17  single    0.970  0.020  1.090
 LPW  C6   H18  single    0.930  0.020  1.080
 LPW  C5   H19  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
 LPW  C23  C24  N1   113.02  3.000
 LPW  N1   C24  O3   123.96  3.000
 LPW  C23  C24  O3   122.77  3.000
 LPW  H1   N1   ON1  113.80  3.000
 LPW  H1   N1   C24  121.32  3.000
 LPW  ON1  N1   C24  119.03  3.000
 LPW  H2   ON1  N1   105.95  3.000
 LPW  H4   C23  H3   105.07  3.000
 LPW  H4   C23  C22  108.24  3.000
 LPW  H3   C23  C22  112.55  3.000
 LPW  H4   C23  C24  106.64  3.000
 LPW  H3   C23  C24  111.91  3.000
 LPW  C22  C23  C24  111.93  3.000
 LPW  C17  C22  C21  117.14  3.000
 LPW  C21  C22  C23  118.30  3.000
 LPW  C17  C22  C23  124.55  3.000
 LPW  H5   C21  C20  119.43  3.000
 LPW  H5   C21  C22  118.82  3.000
 LPW  C20  C21  C22  121.76  3.000
 LPW  H6   C20  C19  120.24  3.000
 LPW  H6   C20  C21  119.67  3.000
 LPW  C19  C20  C21  120.08  3.000
 LPW  H7   C19  C18  119.77  3.000
 LPW  H7   C19  C20  120.71  3.000
 LPW  C18  C19  C20  119.53  3.000
 LPW  H8   C18  C17  120.57  3.000
 LPW  H8   C18  C19  119.62  3.000
 LPW  C17  C18  C19  119.81  3.000
 LPW  S1   C17  C18  116.67  3.000
 LPW  C18  C17  C22  121.67  3.000
 LPW  S1   C17  C22  121.64  3.000
 LPW  C13  S1   OSA  108.43  3.000
 LPW  C13  S1   OSB  107.45  3.000
 LPW  OSA  S1   OSB  118.71  3.000
 LPW  C13  S1   C17  104.85  3.000
 LPW  OSB  S1   C17  107.55  3.000
 LPW  OSA  S1   C17  108.99  3.000
 LPW  C14  C13  C12  120.84  3.000
 LPW  C14  C13  S1   118.74  3.000
 LPW  C12  C13  S1   120.34  3.000
 LPW  H9   C12  C11  119.60  3.000
 LPW  H9   C12  C13  121.14  3.000
 LPW  C11  C12  C13  119.25  3.000
 LPW  H10  C11  C10  120.21  3.000
 LPW  H10  C11  C12  118.59  3.000
 LPW  C10  C11  C12  121.18  3.000
 LPW  C4   C10  C15  120.76  3.000
 LPW  C4   C10  C11  120.97  3.000
 LPW  C15  C10  C11  118.27  3.000
 LPW  H11  C15  C14  118.73  3.000
 LPW  H11  C15  C10  120.10  3.000
 LPW  C14  C15  C10  121.17  3.000
 LPW  H12  C14  C15  119.45  3.000
 LPW  H12  C14  C13  121.27  3.000
 LPW  C15  C14  C13  119.28  3.000
 LPW  C5   C4   C3   117.60  3.000
 LPW  C5   C4   C10  121.05  3.000
 LPW  C3   C4   C10  121.35  3.000
 LPW  H13  C3   C2   118.48  3.000
 LPW  H13  C3   C4   120.15  3.000
 LPW  C2   C3   C4   121.35  3.000
 LPW  H14  C2   C1   119.53  3.000
 LPW  H14  C2   C3   120.12  3.000
 LPW  C1   C2   C3   120.35  3.000
 LPW  C6   C1   OA   124.48  3.000
 LPW  OA   C1   C2   116.42  3.000
 LPW  C6   C1   C2   119.10  3.000
 LPW  C8   OA   C1   118.62  3.000
 LPW  H17  C8   H16  108.88  3.000
 LPW  H17  C8   H15  108.80  3.000
 LPW  H16  C8   H15  108.75  3.000
 LPW  H17  C8   OA   111.91  3.000
 LPW  H16  C8   OA   111.92  3.000
 LPW  H15  C8   OA   106.47  3.000
 LPW  H18  C6   C5   118.60  3.000
 LPW  H18  C6   C1   121.60  3.000
 LPW  C5   C6   C1   119.80  3.000
 LPW  H19  C5   C6   118.04  3.000
 LPW  H19  C5   C4   120.14  3.000
 LPW  C6   C5   C4   121.80  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
 LPW  CONST_01  C19  C18  C17  C22     0.00   0.0  0
 LPW  CONST_02  C19  C20  C21  C22     0.00   0.0  0
 LPW  CONST_03  C18  C17  C22  C21     0.00   0.0  0
 LPW  CONST_04  C18  C19  C20  C21     0.00   0.0  0
 LPW  CONST_05  C17  C22  C21  C20     0.00   0.0  0
 LPW  CONST_06  C17  C18  C19  C20     0.00   0.0  0
 LPW  CONST_07  C10  C11  C12  C13     0.00   0.0  0
 LPW  CONST_08  C10  C15  C14  C13     0.00   0.0  0
 LPW  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 LPW  CONST_10  C15  C10  C11  C12     0.00   0.0  0
 LPW  CONST_11  C4   C10  C11  C12   180.00   0.0  0
 LPW  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 LPW  CONST_13  C14  C15  C10  C11     0.00   0.0  0
 LPW  CONST_16  C2   C3   C4   C10   180.00   0.0  0
 LPW  CONST_17  C6   C5   C4   C10   180.00   0.0  0
 LPW  CONST_20  C4   C10  C15  C14   180.00   0.0  0
 LPW  CONST_21  C1   C2   C3   C4      0.00   0.0  0
 LPW  CONST_22  C1   C6   C5   C4      0.00   0.0  0
 LPW  CONST_23  C6   C5   C4   C3      0.00   0.0  0
 LPW  CONST_24  C6   C1   C2   C3      0.00   0.0  0
 LPW  CONST_25  C5   C4   C3   C2      0.00   0.0  0
 LPW  CONST_26  C5   C6   C1   C2      0.00   0.0  0
 LPW  CONST_27  C18  C17  C22  C23   180.00   0.0  0
 LPW  CONST_28  C20  C21  C22  C23   180.00   0.0  0
 LPW  CONST_29  S1   C17  C22  C21   180.00   0.0  0
 LPW  CONST_30  S1   C17  C18  C19   180.00   0.0  0
 LPW  CONST_31  C11  C12  C13  S1    180.00   0.0  0
 LPW  CONST_32  C15  C14  C13  S1    180.00   0.0  0
 LPW  CONST_33  OA   C1   C2   C3    180.00   0.0  0
 LPW  CONST_34  C5   C6   C1   OA    180.00   0.0  0
 LPW  CONST_35  H8   C18  C17  C22   180.00   0.0  0
 LPW  CONST_36  H6   C20  C21  C22   180.00   0.0  0
 LPW  CONST_37  H7   C19  C20  C21   180.00   0.0  0
 LPW  CONST_38  H5   C21  C20  C19   180.00   0.0  0
 LPW  CONST_39  H10  C11  C12  C13   180.00   0.0  0
 LPW  CONST_40  H11  C15  C14  C13   180.00   0.0  0
 LPW  CONST_41  H12  C14  C13  C12   180.00   0.0  0
 LPW  CONST_42  H9   C12  C11  C10   180.00   0.0  0
 LPW  CONST_43  H13  C3   C4   C10     0.00   0.0  0
 LPW  CONST_44  H19  C5   C4   C10     0.00   0.0  0
 LPW  CONST_45  H14  C2   C3   C4    180.00   0.0  0
 LPW  CONST_46  H18  C6   C5   C4    180.00   0.0  0
 LPW  CONST_47  ON1  N1   C24  O3      0.00   0.0  0
 LPW  CONST_48  C23  C24  N1   ON1   180.00   0.0  0
 LPW  Var_01    C13  S1   C17  C22    75.74  30.0  1
 LPW  Var_02    C12  C13  S1   C17  -115.15  30.0  2
 LPW  Var_03    C17  C22  C23  C24    82.48  30.0  2
 LPW  Var_04    C6   C1   OA   C8     -0.39  30.0  2
 LPW  Var_05    C22  C23  C24  O3     28.39  30.0  1
 LPW  Var_06    H15  C8   OA   C1   -179.26  30.0  3

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
 LPW  plan-1  C23  0.020
 LPW  plan-1  C22  0.020
 LPW  plan-1  C21  0.020
 LPW  plan-1  C20  0.020
 LPW  plan-1  C19  0.020
 LPW  plan-1  C18  0.020
 LPW  plan-1  C17  0.020
 LPW  plan-1  S1   0.020
 LPW  plan-1  H5   0.020
 LPW  plan-1  H6   0.020
 LPW  plan-1  H7   0.020
 LPW  plan-1  H8   0.020
 LPW  plan-2  S1   0.020
 LPW  plan-2  C13  0.020
 LPW  plan-2  C12  0.020
 LPW  plan-2  C11  0.020
 LPW  plan-2  C10  0.020
 LPW  plan-2  C15  0.020
 LPW  plan-2  C14  0.020
 LPW  plan-2  C4   0.020
 LPW  plan-2  H9   0.020
 LPW  plan-2  H10  0.020
 LPW  plan-2  H11  0.020
 LPW  plan-2  H12  0.020
 LPW  plan-3  C10  0.020
 LPW  plan-3  C4   0.020
 LPW  plan-3  C3   0.020
 LPW  plan-3  C2   0.020
 LPW  plan-3  C1   0.020
 LPW  plan-3  OA   0.020
 LPW  plan-3  C6   0.020
 LPW  plan-3  C5   0.020
 LPW  plan-3  H13  0.020
 LPW  plan-3  H14  0.020
 LPW  plan-3  H18  0.020
 LPW  plan-3  H19  0.020
 LPW  plan-4  O3   0.020
 LPW  plan-4  C24  0.020
 LPW  plan-4  N1   0.020
 LPW  plan-4  ON1  0.020
 LPW  plan-4  C23  0.020
 LPW  plan-4  H1   0.020

