# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:28:00 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2-(4-{[4-(4-chlorophenoxy)phenyl]sulfonyl}tetrahydro-2H-pyran-4-yl)-N-hydroxyacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
#
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
 345  345  2-(4-{[4-(4-chlorophenoxy)phenyl]sulfonyl}tetrahydro-2H-pyran-4-yl)-N-hydroxyacetamide  ligand  48  28  .  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_345
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
 345  C1    C   CR6   0   0.298  -0.7536  -0.3952  -4.3528
 345  C2    C   CR16  0  -0.301   0.5236  -0.4976  -4.8787
 345  C3    C   CR16  0  -0.209   0.8697   0.2612  -5.9871
 345  C4    C   CR6   0  -0.039  -0.0688   1.1153  -6.5451
 345  C5    C   CR16  0  -0.209  -1.3479   1.2189  -6.0192
 345  C6    C   CR16  0  -0.297  -1.6919   0.4572  -4.9133
 345  O11   O   O2    0  -0.499  -1.1041  -1.1803  -3.2796
 345  C12   C   CR6   0   0.390  -1.0475  -0.6609  -2.0334
 345  C13   C   CR16  0  -0.311  -1.5386  -1.4700  -1.0098
 345  C14   C   CR16  0  -0.243  -1.5126  -1.0197   0.2946
 345  C15   C   CR6   0  -0.185  -0.9904   0.2380   0.5807
 345  C16   C   CR16  0  -0.215  -0.5197   1.0523  -0.4413
 345  C17   C   CR16  0  -0.332  -0.5383   0.6039  -1.7503
 345  S22   S   S     0   1.239  -0.9975   0.8358   2.2449
 345  O23   O   OS    0  -0.657  -1.9267   0.0100   3.0177
 345  O24   O   OS    0  -0.661  -1.2219   2.2810   2.1911
 345  C25   C   CT    0  -0.306   0.6806   0.5460   2.9312
 345  C26   C   CH2   0  -0.443   0.6738   1.1745   4.3333
 345  C27   C   CH2   0  -0.188   2.0833   1.2089   4.9046
 345  O28   O   O2    0  -0.475   2.9680   1.9270   4.0754
 345  C29   C   CH2   0  -0.182   3.0621   1.3648   2.7893
 345  C30   C   CH2   0  -0.456   1.7110   1.3034   2.0834
 345  C39   C   CH2   0  -0.598   0.9726  -0.9596   2.8824
 345  C40   C   C     0   0.560   0.1498  -1.8760   3.7657
 345  N43   N   NH1   0  -0.373  -0.3602  -2.9225   3.0940
 345  O44   O   O     0  -0.466   0.0251  -1.7319   4.9679
 345  O45   O   OH1   0  -0.541  -1.1107  -3.8569   3.7318
 345  CL4   CL  CL    0  -0.122   0.3614   2.0673  -7.9261
 345  H2    H   HCR6  0   0.288   1.2470  -1.1677  -4.4328
 345  H3    H   HCR6  0   0.290   1.8644   0.1859  -6.4039
 345  H5    H   HCR6  0   0.290  -2.0737   1.8860  -6.4629
 345  H6    H   HCR6  0   0.290  -2.6892   0.5272  -4.4985
 345  H13   H   HCR6  0   0.289  -1.9490  -2.4435  -1.2434
 345  H14   H   HCR6  0   0.292  -1.9228  -1.6416   1.0779
 345  H16   H   HCR6  0   0.294  -0.1394   2.0434  -0.2358
 345  H17   H   HCR6  0   0.296  -0.1646   1.2509  -2.5319
 345  H261  H   HCH2  0   0.260   0.3099   2.2016   4.2607
 345  H262  H   HCH2  0   0.278   0.0223   0.6382   5.0182
 345  H271  H   HCH2  0   0.252   2.0647   1.7171   5.8696
 345  H272  H   HCH2  0   0.209   2.4522   0.1896   5.0832
 345  H291  H   HCH2  0   0.256   3.7374   1.9946   2.2092
 345  H292  H   HCH2  0   0.212   3.5178   0.3664   2.8362
 345  H301  H   HCH2  0   0.266   1.8524   0.8316   1.1084
 345  H302  H   HCH2  0   0.269   1.3649   2.3247   1.9102
 345  H391  H   HCH2  0   0.313   2.0094  -1.1124   3.1926
 345  H392  H   HCH2  0   0.283   0.9462  -1.2905   1.8407
 345  HN    H   HNH1  0   0.415  -0.2024  -3.0872   2.1108
 345  HO    H   HOH1  0   0.478  -0.4959  -4.5138   4.0863

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
 345  C1   C2    aromatic  1.385  0.020  1.385
 345  C1   C6    aromatic  1.386  0.020  1.386
 345  C1   O11   single    1.375  0.020  1.375
 345  C2   C3    aromatic  1.387  0.020  1.387
 345  C2   H2    single    0.930  0.020  1.080
 345  C3   C4    aromatic  1.386  0.020  1.386
 345  C3   H3    single    0.930  0.020  1.080
 345  C4   C5    aromatic  1.387  0.020  1.387
 345  C4   CL4   single    1.732  0.020  1.732
 345  C5   C6    aromatic  1.386  0.020  1.386
 345  C5   H5    single    0.930  0.020  1.080
 345  C6   H6    single    0.930  0.020  1.080
 345  O11  C12   single    1.351  0.020  1.351
 345  C12  C13   aromatic  1.394  0.020  1.394
 345  C12  C17   aromatic  1.393  0.020  1.393
 345  C13  C14   aromatic  1.380  0.020  1.380
 345  C13  H13   single    0.930  0.020  1.080
 345  C14  C15   aromatic  1.391  0.020  1.391
 345  C14  H14   single    0.930  0.020  1.080
 345  C15  C16   aromatic  1.389  0.020  1.389
 345  C15  S22   single    1.768  0.020  1.768
 345  C16  C17   aromatic  1.384  0.020  1.384
 345  C16  H16   single    0.930  0.020  1.080
 345  C17  H17   single    0.930  0.020  1.080
 345  S22  O23   double    1.464  0.020  1.464
 345  S22  O24   double    1.463  0.020  1.463
 345  S22  C25   single    1.836  0.020  1.836
 345  C25  C26   single    1.537  0.020  1.537
 345  C25  C30   single    1.534  0.020  1.534
 345  C25  C39   single    1.535  0.020  1.535
 345  C26  C27   single    1.521  0.020  1.521
 345  C26  H261  single    0.970  0.020  1.090
 345  C26  H262  single    0.970  0.020  1.090
 345  C27  O28   single    1.409  0.020  1.409
 345  C27  H271  single    0.970  0.020  1.090
 345  C27  H272  single    0.970  0.020  1.090
 345  O28  C29   single    1.407  0.020  1.407
 345  C29  C30   single    1.526  0.020  1.526
 345  C29  H291  single    0.970  0.020  1.090
 345  C29  H292  single    0.970  0.020  1.090
 345  C30  H301  single    0.970  0.020  1.090
 345  C30  H302  single    0.970  0.020  1.090
 345  C39  C40   single    1.516  0.020  1.516
 345  C39  H391  single    0.970  0.020  1.090
 345  C39  H392  single    0.970  0.020  1.090
 345  C40  N43   single    1.344  0.020  1.344
 345  C40  O44   double    1.217  0.020  1.217
 345  N43  O45   single    1.358  0.020  1.358
 345  N43  HN    single    0.860  0.020  1.020
 345  O45  HO    single    0.850  0.020  0.980

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
 345  O11   C1   C6    119.62  3.000
 345  O11   C1   C2    119.28  3.000
 345  C6    C1   C2    121.08  3.000
 345  H2    C2   C3    120.08  3.000
 345  H2    C2   C1    120.38  3.000
 345  C3    C2   C1    119.54  3.000
 345  H3    C3   C4    120.71  3.000
 345  H3    C3   C2    119.96  3.000
 345  C4    C3   C2    119.33  3.000
 345  CL4   C4   C5    119.37  3.000
 345  CL4   C4   C3    119.44  3.000
 345  C5    C4   C3    121.19  3.000
 345  H5    C5   C6    119.99  3.000
 345  H5    C5   C4    120.64  3.000
 345  C6    C5   C4    119.36  3.000
 345  H6    C6   C5    119.92  3.000
 345  H6    C6   C1    120.57  3.000
 345  C5    C6   C1    119.51  3.000
 345  C12   O11  C1    119.32  3.000
 345  C17   C12  C13   120.44  3.000
 345  C17   C12  O11   123.50  3.000
 345  C13   C12  O11   116.06  3.000
 345  H13   C13  C14   120.32  3.000
 345  H13   C13  C12   119.82  3.000
 345  C14   C13  C12   119.86  3.000
 345  H14   C14  C15   120.89  3.000
 345  H14   C14  C13   119.33  3.000
 345  C15   C14  C13   119.76  3.000
 345  S22   C15  C16   119.71  3.000
 345  S22   C15  C14   119.84  3.000
 345  C16   C15  C14   120.39  3.000
 345  H16   C16  C17   118.79  3.000
 345  H16   C16  C15   121.12  3.000
 345  C17   C16  C15   120.09  3.000
 345  H17   C17  C16   119.03  3.000
 345  H17   C17  C12   121.52  3.000
 345  C16   C17  C12   119.44  3.000
 345  C25   S22  O24   108.04  3.000
 345  C25   S22  O23   107.08  3.000
 345  O24   S22  O23   118.63  3.000
 345  C25   S22  C15   107.14  3.000
 345  O24   S22  C15   107.45  3.000
 345  O23   S22  C15   107.98  3.000
 345  C39   C25  C30   109.81  3.000
 345  C39   C25  C26   115.54  3.000
 345  C30   C25  C26   107.77  3.000
 345  C39   C25  S22   108.48  3.000
 345  C30   C25  S22   109.23  3.000
 345  C26   C25  S22   105.82  3.000
 345  H262  C26  H261  107.83  3.000
 345  H262  C26  C27   109.26  3.000
 345  H261  C26  C27   108.21  3.000
 345  H262  C26  C25   112.07  3.000
 345  H261  C26  C25   109.00  3.000
 345  C27   C26  C25   110.36  3.000
 345  H272  C27  H271  107.11  3.000
 345  H272  C27  O28   110.95  3.000
 345  H271  C27  O28   107.09  3.000
 345  H272  C27  C26   110.56  3.000
 345  H271  C27  C26   109.09  3.000
 345  O28   C27  C26   111.85  3.000
 345  C29   O28  C27   112.11  3.000
 345  H292  C29  H291  106.91  3.000
 345  H292  C29  C30   110.52  3.000
 345  H291  C29  C30   109.00  3.000
 345  H292  C29  O28   110.61  3.000
 345  H291  C29  O28   107.28  3.000
 345  C30   C29  O28   112.32  3.000
 345  H302  C30  H301  107.66  3.000
 345  H302  C30  C29   108.44  3.000
 345  H301  C30  C29   108.40  3.000
 345  H302  C30  C25   109.66  3.000
 345  H301  C30  C25   111.53  3.000
 345  C29   C30  C25   111.04  3.000
 345  H392  C39  H391  104.54  3.000
 345  H392  C39  C40   111.05  3.000
 345  H391  C39  C40   105.38  3.000
 345  H392  C39  C25   108.82  3.000
 345  H391  C39  C25   107.98  3.000
 345  C40   C39  C25   118.13  3.000
 345  O44   C40  N43   123.15  3.000
 345  O44   C40  C39   124.03  3.000
 345  N43   C40  C39   112.68  3.000
 345  HN    N43  O45   115.58  3.000
 345  HN    N43  C40   123.68  3.000
 345  O45   N43  C40   120.72  3.000
 345  HO    O45  N43   106.75  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
 345  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 345  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 345  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 345  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 345  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 345  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 345  CONST_07  C15  C14  C13  C12    0.00   0.0  0
 345  CONST_08  C15  C16  C17  C12    0.00   0.0  0
 345  CONST_09  C16  C17  C12  C13    0.00   0.0  0
 345  CONST_10  C16  C15  C14  C13    0.00   0.0  0
 345  CONST_11  C17  C12  C13  C14    0.00   0.0  0
 345  CONST_12  C17  C16  C15  C14    0.00   0.0  0
 345  CONST_13  CL4  C4   C3   C2   180.00   0.0  0
 345  CONST_14  O11  C1   C2   C3   180.00   0.0  0
 345  CONST_15  O11  C1   C6   C5   180.00   0.0  0
 345  CONST_16  CL4  C4   C5   C6   180.00   0.0  0
 345  CONST_17  C14  C13  C12  O11  180.00   0.0  0
 345  CONST_18  C16  C17  C12  O11  180.00   0.0  0
 345  CONST_19  S22  C15  C14  C13  180.00   0.0  0
 345  CONST_20  S22  C15  C16  C17  180.00   0.0  0
 345  CONST_21  H3   C3   C2   C1   180.00   0.0  0
 345  CONST_22  H5   C5   C6   C1   180.00   0.0  0
 345  CONST_23  H6   C6   C1   C2   180.00   0.0  0
 345  CONST_24  H2   C2   C3   C4   180.00   0.0  0
 345  CONST_25  H14  C14  C13  C12  180.00   0.0  0
 345  CONST_26  H16  C16  C17  C12  180.00   0.0  0
 345  CONST_27  H17  C17  C12  C13  180.00   0.0  0
 345  CONST_28  H13  C13  C14  C15  180.00   0.0  0
 345  CONST_29  O45  N43  C40  C39  180.00   0.0  0
 345  CONST_30  O45  N43  C40  O44    0.00   0.0  0
 345  CONST_31  HN   N43  C40  C39    0.00   0.0  0
 345  Var_01    O28  C27  C26  C25   58.03  30.0  1
 345  Var_02    O28  C29  C30  C25  -55.49  30.0  1
 345  Var_03    C30  C29  O28  C27   58.55  30.0  1
 345  Var_04    C13  C12  O11  C1   174.04  30.0  2
 345  Var_05    C25  S22  C15  C14   99.06  30.0  2
 345  Var_06    N43  C40  C39  C25  130.26  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
 345  chir_01  C25  C26  C30  C39  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
 345  plan-1  C1   0.020
 345  plan-1  C2   0.020
 345  plan-1  C3   0.020
 345  plan-1  C4   0.020
 345  plan-1  C5   0.020
 345  plan-1  C6   0.020
 345  plan-1  O11  0.020
 345  plan-1  CL4  0.020
 345  plan-1  H2   0.020
 345  plan-1  H3   0.020
 345  plan-1  H5   0.020
 345  plan-1  H6   0.020
 345  plan-2  O11  0.020
 345  plan-2  C12  0.020
 345  plan-2  C13  0.020
 345  plan-2  C14  0.020
 345  plan-2  C15  0.020
 345  plan-2  C16  0.020
 345  plan-2  C17  0.020
 345  plan-2  S22  0.020
 345  plan-2  H13  0.020
 345  plan-2  H14  0.020
 345  plan-2  H16  0.020
 345  plan-2  H17  0.020
 345  plan-3  C39  0.020
 345  plan-3  C40  0.020
 345  plan-3  N43  0.020
 345  plan-3  O44  0.020
 345  plan-3  O45  0.020
 345  plan-3  HN   0.020

