# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 12:32:52 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)C1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(cc3)C(F)(F)F)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
 294  294  N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide  ligand  48  30  .  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_294
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
 294  C10   C  CH2   0  -0.458   5.1877   1.0860  -0.5472
 294  C14   C  CR6   0  -0.178   1.5240  -0.9212  -1.0320
 294  C15   C  CR16  0  -0.218   0.4230  -0.1270  -1.3222
 294  C16   C  CR16  0  -0.329  -0.8410  -0.5347  -0.9351
 294  C17   C  CR6   0   0.387  -0.9936  -1.7447  -0.2639
 294  C18   C  CR16  0  -0.317   0.1119  -2.5462   0.0150
 294  C19   C  CR16  0  -0.208   1.3713  -2.1357  -0.3711
 294  C21   C  CR6   0   0.311  -3.2793  -1.3923   0.1803
 294  C22   C  CR16  0  -0.295  -4.3138  -1.5799  -0.7198
 294  C23   C  CR16  0  -0.274  -5.4386  -0.7726  -0.6404
 294  C24   C  CR6   0  -0.197  -5.5155   0.2216   0.3259
 294  C25   C  CR16  0  -0.266  -4.4697   0.3976   1.2271
 294  C26   C  CR16  0  -0.283  -3.3479  -0.4089   1.1573
 294  C27   C  CT    0   1.052  -6.7383   1.0753   0.4423
 294  O1    O  OH1   0  -0.535   4.8454  -2.1615   2.1255
 294  N2    N  NH1   0  -0.364   4.8582  -1.1823   1.1790
 294  C3    C  C     0   0.577   3.8080  -0.3433   1.1109
 294  O4    O  O     0  -0.432   2.9396  -0.2906   1.9567
 294  C5    C  CT    0  -0.452   3.7989   0.5850  -0.1177
 294  C6    C  CH2   0  -0.444   2.9062   1.8016   0.1304
 294  C7    C  CH2   0  -0.184   3.5777   2.7711   1.0970
 294  O8    O  O2    0  -0.472   4.8480   3.1747   0.6414
 294  C9    C  CH2   0  -0.179   5.7184   2.0832   0.4756
 294  S11   S  S     0   1.234   3.1293  -0.3934  -1.5288
 294  O12   O  OS    0  -0.655   3.9830  -1.5716  -1.6775
 294  O13   O  OS    0  -0.648   2.9842   0.5155  -2.6631
 294  O20   O  O2    0  -0.497  -2.1957  -2.2304   0.1231
 294  F28   F  F     0  -0.314  -7.5834   0.6066   1.3738
 294  F29   F  F     0  -0.308  -6.4405   2.3316   0.7956
 294  F30   F  F     0  -0.304  -7.4255   1.1412  -0.7025
 294  H10   H  HCH2  0   0.270   5.9183   0.2881  -0.6790
 294  H10A  H  HCH2  0   0.278   5.1008   1.5887  -1.5128
 294  H15   H  HCR6  0   0.295   0.5319   0.8075  -1.8554
 294  H16   H  HCR6  0   0.297  -1.6908   0.0897  -1.1753
 294  H18   H  HCR6  0   0.289  -0.0209  -3.4890   0.5287
 294  H19   H  HCR6  0   0.289   2.2218  -2.7684  -0.1557
 294  H22   H  HCR6  0   0.288  -4.2460  -2.3510  -1.4754
 294  H23   H  HCR6  0   0.282  -6.2408  -0.9294  -1.3483
 294  H25   H  HCR6  0   0.285  -4.5147   1.1614   1.9915
 294  H26   H  HCR6  0   0.294  -2.5377  -0.2738   1.8621
 294  HO1   H  HOH1  0   0.483   5.4315  -1.8564   2.8302
 294  HN2   H  HNH1  0   0.418   5.4225  -1.4059   0.3714
 294  H6    H  HCH2  0   0.269   2.7347   2.3161  -0.8167
 294  H6A   H  HCH2  0   0.275   1.9354   1.5129   0.5314
 294  H7    H  HCH2  0   0.254   2.9662   3.6694   1.1849
 294  H7A   H  HCH2  0   0.215   3.6490   2.3245   2.0968
 294  H9    H  HCH2  0   0.211   5.9055   1.5823   1.4361
 294  H9A   H  HCH2  0   0.258   6.6725   2.4783   0.1260

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
 294  C10  C5    single    1.538  0.020  1.538
 294  C10  C9    single    1.524  0.020  1.524
 294  C14  C15   aromatic  1.388  0.020  1.388
 294  C14  C19   aromatic  1.391  0.020  1.391
 294  C14  S11   single    1.761  0.020  1.761
 294  C15  C16   aromatic  1.383  0.020  1.383
 294  C16  C17   aromatic  1.392  0.020  1.392
 294  C17  C18   aromatic  1.394  0.020  1.394
 294  C17  O20   single    1.353  0.020  1.353
 294  C18  C19   aromatic  1.380  0.020  1.380
 294  C21  C22   aromatic  1.384  0.020  1.384
 294  C21  C26   aromatic  1.388  0.020  1.388
 294  C21  O20   single    1.371  0.020  1.371
 294  C22  C23   aromatic  1.387  0.020  1.387
 294  C23  C24   aromatic  1.388  0.020  1.388
 294  C24  C25   aromatic  1.392  0.020  1.392
 294  C24  C27   single    1.496  0.020  1.496
 294  C25  C26   aromatic  1.383  0.020  1.383
 294  C27  F28   single    1.342  0.020  1.342
 294  C27  F29   single    1.339  0.020  1.339
 294  C27  F30   single    1.337  0.020  1.337
 294  O1   N2    single    1.362  0.020  1.362
 294  N2   C3    single    1.346  0.020  1.346
 294  C3   O4    double    1.213  0.020  1.213
 294  C3   C5    single    1.540  0.020  1.540
 294  C5   C6    single    1.529  0.020  1.529
 294  C5   S11   single    1.843  0.020  1.843
 294  C6   C7    single    1.525  0.020  1.525
 294  C7   O8    single    1.408  0.020  1.408
 294  O8   C9    single    1.406  0.020  1.406
 294  S11  O12   double    1.463  0.020  1.463
 294  S11  O13   double    1.461  0.020  1.461
 294  C10  H10   single    0.970  0.020  1.090
 294  C10  H10A  single    0.970  0.020  1.090
 294  C15  H15   single    0.930  0.020  1.080
 294  C16  H16   single    0.930  0.020  1.080
 294  C18  H18   single    0.930  0.020  1.080
 294  C19  H19   single    0.930  0.020  1.080
 294  C22  H22   single    0.930  0.020  1.080
 294  C23  H23   single    0.930  0.020  1.080
 294  C25  H25   single    0.930  0.020  1.080
 294  C26  H26   single    0.930  0.020  1.080
 294  O1   HO1   single    0.850  0.020  0.980
 294  N2   HN2   single    0.890  0.020  1.040
 294  C6   H6    single    0.970  0.020  1.090
 294  C6   H6A   single    0.970  0.020  1.090
 294  C7   H7    single    0.970  0.020  1.090
 294  C7   H7A   single    0.970  0.020  1.090
 294  C9   H9    single    0.970  0.020  1.090
 294  C9   H9A   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
 294  H10A  C10  H10  106.45  3.000
 294  H10A  C10  C9   108.66  3.000
 294  H10   C10  C9   109.07  3.000
 294  H10A  C10  C5   108.98  3.000
 294  H10   C10  C5   113.63  3.000
 294  C9    C10  C5   109.90  3.000
 294  S11   C14  C19  119.71  3.000
 294  S11   C14  C15  119.50  3.000
 294  C19   C14  C15  120.78  3.000
 294  H15   C15  C16  118.99  3.000
 294  H15   C15  C14  121.17  3.000
 294  C16   C15  C14  119.84  3.000
 294  H16   C16  C17  121.52  3.000
 294  H16   C16  C15  119.05  3.000
 294  C17   C16  C15  119.42  3.000
 294  O20   C17  C18  116.18  3.000
 294  O20   C17  C16  123.18  3.000
 294  C18   C17  C16  120.62  3.000
 294  H18   C18  C19  120.27  3.000
 294  H18   C18  C17  119.93  3.000
 294  C19   C18  C17  119.81  3.000
 294  H19   C19  C18  119.21  3.000
 294  H19   C19  C14  121.26  3.000
 294  C18   C19  C14  119.53  3.000
 294  O20   C21  C26  120.10  3.000
 294  O20   C21  C22  118.73  3.000
 294  C26   C21  C22  121.12  3.000
 294  H22   C22  C23  120.38  3.000
 294  H22   C22  C21  120.27  3.000
 294  C23   C22  C21  119.35  3.000
 294  H23   C23  C24  121.22  3.000
 294  H23   C23  C22  118.67  3.000
 294  C24   C23  C22  120.10  3.000
 294  C27   C24  C25  119.45  3.000
 294  C27   C24  C23  120.53  3.000
 294  C25   C24  C23  119.98  3.000
 294  H25   C25  C26  118.76  3.000
 294  H25   C25  C24  121.05  3.000
 294  C26   C25  C24  120.19  3.000
 294  H26   C26  C25  120.09  3.000
 294  H26   C26  C21  120.65  3.000
 294  C25   C26  C21  119.25  3.000
 294  F30   C27  F29  107.10  3.000
 294  F30   C27  F28  106.73  3.000
 294  F29   C27  F28  106.54  3.000
 294  F30   C27  C24  112.43  3.000
 294  F29   C27  C24  111.98  3.000
 294  F28   C27  C24  111.68  3.000
 294  HO1   O1   N2   105.91  3.000
 294  HN2   N2   C3   122.23  3.000
 294  HN2   N2   O1   113.68  3.000
 294  C3    N2   O1   118.43  3.000
 294  C5    C3   O4   121.72  3.000
 294  C5    C3   N2   114.88  3.000
 294  O4    C3   N2   123.38  3.000
 294  S11   C5   C6   109.54  3.000
 294  S11   C5   C3   107.03  3.000
 294  C6    C5   C3   110.71  3.000
 294  S11   C5   C10  106.70  3.000
 294  C6    C5   C10  108.26  3.000
 294  C3    C5   C10  114.46  3.000
 294  H6A   C6   H6   107.72  3.000
 294  H6A   C6   C7   109.13  3.000
 294  H6    C6   C7   108.64  3.000
 294  H6A   C6   C5   111.66  3.000
 294  H6    C6   C5   109.02  3.000
 294  C7    C6   C5   110.59  3.000
 294  H7A   C7   H7   107.36  3.000
 294  H7A   C7   O8   110.65  3.000
 294  H7    C7   O8   107.21  3.000
 294  H7A   C7   C6   110.32  3.000
 294  H7    C7   C6   109.15  3.000
 294  O8    C7   C6   111.98  3.000
 294  C9    O8   C7   111.97  3.000
 294  H9A   C9   H9   107.24  3.000
 294  H9A   C9   O8   107.35  3.000
 294  H9    C9   O8   110.86  3.000
 294  H9A   C9   C10  109.07  3.000
 294  H9    C9   C10  110.34  3.000
 294  O8    C9   C10  111.81  3.000
 294  O13   S11  O12  118.70  3.000
 294  O13   S11  C5   107.47  3.000
 294  O12   S11  C5   107.06  3.000
 294  O13   S11  C14  108.36  3.000
 294  O12   S11  C14  108.62  3.000
 294  C5    S11  C14  105.92  3.000
 294  C21   O20  C17  119.65  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
 294  CONST_01  C17  C16  C15  C14    0.00   0.0  0
 294  CONST_02  C17  C18  C19  C14    0.00   0.0  0
 294  CONST_03  C18  C19  C14  C15    0.00   0.0  0
 294  CONST_04  C18  C17  C16  C15    0.00   0.0  0
 294  CONST_05  C19  C14  C15  C16    0.00   0.0  0
 294  CONST_06  C19  C18  C17  C16    0.00   0.0  0
 294  CONST_07  C24  C23  C22  C21    0.00   0.0  0
 294  CONST_08  C24  C25  C26  C21    0.00   0.0  0
 294  CONST_09  C25  C26  C21  C22    0.00   0.0  0
 294  CONST_10  C25  C24  C23  C22    0.00   0.0  0
 294  CONST_11  C26  C21  C22  C23    0.00   0.0  0
 294  CONST_12  C26  C25  C24  C23    0.00   0.0  0
 294  CONST_13  O20  C17  C16  C15  180.00   0.0  0
 294  CONST_14  S11  C14  C15  C16  180.00   0.0  0
 294  CONST_15  S11  C14  C19  C18  180.00   0.0  0
 294  CONST_16  O20  C17  C18  C19  180.00   0.0  0
 294  CONST_17  C27  C24  C23  C22  180.00   0.0  0
 294  CONST_18  O20  C21  C22  C23  180.00   0.0  0
 294  CONST_19  O20  C21  C26  C25  180.00   0.0  0
 294  CONST_20  C27  C24  C25  C26  180.00   0.0  0
 294  CONST_21  H16  C16  C15  C14  180.00   0.0  0
 294  CONST_22  H18  C18  C19  C14  180.00   0.0  0
 294  CONST_23  H19  C19  C14  C15  180.00   0.0  0
 294  CONST_24  H15  C15  C16  C17  180.00   0.0  0
 294  CONST_25  H23  C23  C22  C21  180.00   0.0  0
 294  CONST_26  H25  C25  C26  C21  180.00   0.0  0
 294  CONST_27  H26  C26  C21  C22  180.00   0.0  0
 294  CONST_28  H22  C22  C23  C24  180.00   0.0  0
 294  CONST_29  C5   C3   N2   O1   180.00   0.0  0
 294  CONST_31  O4   C3   N2   O1     0.00   0.0  0
 294  Var_01    O8   C9   C10  C5   -57.77  30.0  1
 294  Var_02    O8   C7   C6   C5    56.22  30.0  1
 294  Var_03    C5   S11  C14  C15   90.64  30.0  2
 294  Var_04    C22  C21  O20  C17  112.28  30.0  2
 294  Var_05    F28  C27  C24  C23   95.75  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
 294  chir_01  C5  C10  C6  S11  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
 294  plan-1  C14  0.020
 294  plan-1  C15  0.020
 294  plan-1  C16  0.020
 294  plan-1  C17  0.020
 294  plan-1  C18  0.020
 294  plan-1  C19  0.020
 294  plan-1  S11  0.020
 294  plan-1  O20  0.020
 294  plan-1  H15  0.020
 294  plan-1  H16  0.020
 294  plan-1  H18  0.020
 294  plan-1  H19  0.020
 294  plan-2  C21  0.020
 294  plan-2  C22  0.020
 294  plan-2  C23  0.020
 294  plan-2  C24  0.020
 294  plan-2  C25  0.020
 294  plan-2  C26  0.020
 294  plan-2  C27  0.020
 294  plan-2  O20  0.020
 294  plan-2  H22  0.020
 294  plan-2  H23  0.020
 294  plan-2  H25  0.020
 294  plan-2  H26  0.020
 294  plan-3  O1   0.020
 294  plan-3  N2   0.020
 294  plan-3  C3   0.020
 294  plan-3  O4   0.020
 294  plan-3  C5   0.020
 294  plan-3  HN2  0.020

