# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 07:29:25 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
 CBP  CBP  2-(4-{[4-(4-chlorophenoxy)phenyl]sulfonyl}tetrahydro-2H-pyran-4-yl)-N-hydroxyacetamide  ligand  48  28  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CBP
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
 CBP  O1    O   OH1   0  -0.541  -0.8080  -3.9882   3.6073
 CBP  N2    N   NH1   0  -0.382  -0.2813  -2.9082   2.9653
 CBP  C3    C   C     0   0.560   0.2097  -1.8829   3.6941
 CBP  O4    O   O     0  -0.458   0.0529  -1.7836   4.8950
 CBP  C5    C   CH2   0  -0.600   1.0142  -0.9089   2.8575
 CBP  C6    C   CT    0  -0.305   0.6652   0.5827   2.9383
 CBP  C7    C   CH2   0  -0.443   0.6229   1.1762   4.3549
 CBP  C8    C   CH2   0  -0.189   2.0256   1.2612   4.9379
 CBP  O9    O   O2    0  -0.475   2.8845   2.0324   4.1300
 CBP  C10   C   CH2   0  -0.183   3.0150   1.4959   2.8362
 CBP  C11   C   CH2   0  -0.456   1.6745   1.3933   2.1152
 CBP  S12   S   S     0   1.238  -1.0171   0.8293   2.2445
 CBP  O13   O   OS    0  -0.656  -1.9323  -0.0032   3.0264
 CBP  O14   O   OS    0  -0.661  -1.2695   2.2692   2.1711
 CBP  C15   C   CR6   0  -0.186  -0.9944   0.2079   0.5888
 CBP  C16   C   CR16  0  -0.240  -1.5056  -1.0579   0.3197
 CBP  C17   C   CR16  0  -0.311  -1.5207  -1.5285  -0.9776
 CBP  C18   C   CR6   0   0.390  -1.0291  -0.7320  -2.0108
 CBP  C19   C   CR16  0  -0.332  -0.5310   0.5408  -1.7448
 CBP  C20   C   CR16  0  -0.217  -0.5241   1.0102  -0.4428
 CBP  O21   O   O2    0  -0.500  -1.0738  -1.2723  -3.2487
 CBP  C22   C   CR6   0   0.299  -0.7242  -0.5032  -4.3334
 CBP  C23   C   CR16  0  -0.302   0.5547  -0.6095  -4.8545
 CBP  C24   C   CR16  0  -0.209   0.9005   0.1314  -5.9751
 CBP  C25   C   CR6   0  -0.039  -0.0400   0.9720  -6.5498
 CBP  C26   C   CR16  0  -0.209  -1.3206   1.0799  -6.0286
 CBP  C27   C   CR16  0  -0.297  -1.6644   0.3359  -4.9106
 CBP  CL28  CL  CL    0  -0.122   0.3892   1.9014  -7.9466
 CBP  HO1I  H   HOH1  0   0.479  -1.7669  -3.8887   3.5520
 CBP  HN21  H   HNH1  0   0.414   0.0589  -3.1080   2.0351
 CBP  HC51  H   HCH2  0   0.316   2.0495  -1.0320   3.1857
 CBP  HC52  H   HCH2  0   0.283   1.0219  -1.2103   1.8065
 CBP  HC71  H   HCH2  0   0.259   0.2123   2.1870   4.3056
 CBP  HC72  H   HCH2  0   0.278  -0.0072   0.5932   5.0213
 CBP  HC81  H   HCH2  0   0.252   1.9773   1.7491   5.9123
 CBP  HC82  H   HCH2  0   0.210   2.4377   0.2558   5.1009
 CBP  H101  H   HCH2  0   0.255   3.6694   2.1628   2.2738
 CBP  H102  H   HCH2  0   0.213   3.5125   0.5170   2.8721
 CBP  H111  H   HCH2  0   0.266   1.8434   0.9421   1.1347
 CBP  H112  H   HCH2  0   0.270   1.2923   2.4031   1.9527
 CBP  H161  H   HCR6  0   0.294  -1.9100  -1.6715   1.1121
 CBP  H171  H   HCR6  0   0.288  -1.9220  -2.5087  -1.1986
 CBP  H191  H   HCR6  0   0.296  -0.1571   1.1781  -2.5344
 CBP  H201  H   HCR6  0   0.293  -0.1541   2.0081  -0.2511
 CBP  H231  H   HCR6  0   0.288   1.2795  -1.2693  -4.3957
 CBP  H241  H   HCR6  0   0.289   1.8964   0.0523  -6.3885
 CBP  H261  H   HCR6  0   0.290  -2.0479   1.7366  -6.4854
 CBP  H271  H   HCR6  0   0.290  -2.6630   0.4089  -4.4996

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
 CBP  O1   N2    single    1.362  0.020  1.362
 CBP  O1   HO1I  single    0.850  0.020  0.980
 CBP  N2   C3    single    1.350  0.020  1.350
 CBP  N2   HN21  single    0.890  0.020  1.040
 CBP  C3   O4    double    1.215  0.020  1.215
 CBP  C3   C5    single    1.515  0.020  1.515
 CBP  C5   C6    single    1.534  0.020  1.534
 CBP  C5   HC51  single    0.970  0.020  1.090
 CBP  C5   HC52  single    0.970  0.020  1.090
 CBP  C6   C7    single    1.536  0.020  1.536
 CBP  C6   C11   single    1.534  0.020  1.534
 CBP  C6   S12   single    1.836  0.020  1.836
 CBP  C7   C8    single    1.521  0.020  1.521
 CBP  C7   HC71  single    0.970  0.020  1.090
 CBP  C7   HC72  single    0.970  0.020  1.090
 CBP  C8   O9    single    1.409  0.020  1.409
 CBP  C8   HC81  single    0.970  0.020  1.090
 CBP  C8   HC82  single    0.970  0.020  1.090
 CBP  O9   C10   single    1.407  0.020  1.407
 CBP  C10  C11   single    1.526  0.020  1.526
 CBP  C10  H101  single    0.970  0.020  1.090
 CBP  C10  H102  single    0.970  0.020  1.090
 CBP  C11  H111  single    0.970  0.020  1.090
 CBP  C11  H112  single    0.970  0.020  1.090
 CBP  S12  O13   double    1.464  0.020  1.464
 CBP  S12  O14   double    1.464  0.020  1.464
 CBP  S12  C15   single    1.769  0.020  1.769
 CBP  C15  C16   aromatic  1.391  0.020  1.391
 CBP  C15  C20   aromatic  1.389  0.020  1.389
 CBP  C16  C17   aromatic  1.380  0.020  1.380
 CBP  C16  H161  single    0.930  0.020  1.080
 CBP  C17  C18   aromatic  1.394  0.020  1.394
 CBP  C17  H171  single    0.930  0.020  1.080
 CBP  C18  C19   aromatic  1.392  0.020  1.392
 CBP  C18  O21   single    1.351  0.020  1.351
 CBP  C19  C20   aromatic  1.384  0.020  1.384
 CBP  C19  H191  single    0.930  0.020  1.080
 CBP  C20  H201  single    0.930  0.020  1.080
 CBP  O21  C22   single    1.375  0.020  1.375
 CBP  C22  C23   aromatic  1.385  0.020  1.385
 CBP  C22  C27   aromatic  1.386  0.020  1.386
 CBP  C23  C24   aromatic  1.387  0.020  1.387
 CBP  C23  H231  single    0.930  0.020  1.080
 CBP  C24  C25   aromatic  1.386  0.020  1.386
 CBP  C24  H241  single    0.930  0.020  1.080
 CBP  C25  C26   aromatic  1.387  0.020  1.387
 CBP  C25  CL28  single    1.732  0.020  1.732
 CBP  C26  C27   aromatic  1.386  0.020  1.386
 CBP  C26  H261  single    0.930  0.020  1.080
 CBP  C27  H271  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
 CBP  HO1I  O1   N2    105.98  3.000
 CBP  HN21  N2   C3    121.64  3.000
 CBP  HN21  N2   O1    114.04  3.000
 CBP  C3    N2   O1    119.22  3.000
 CBP  C5    C3   O4    124.17  3.000
 CBP  C5    C3   N2    112.53  3.000
 CBP  O4    C3   N2    123.26  3.000
 CBP  HC52  C5   HC51  104.53  3.000
 CBP  HC52  C5   C6    108.69  3.000
 CBP  HC51  C5   C6    108.01  3.000
 CBP  HC52  C5   C3    110.93  3.000
 CBP  HC51  C5   C3    105.35  3.000
 CBP  C6    C5   C3    118.37  3.000
 CBP  S12   C6   C11   109.21  3.000
 CBP  S12   C6   C7    105.74  3.000
 CBP  C11   C6   C7    107.98  3.000
 CBP  S12   C6   C5    108.61  3.000
 CBP  C11   C6   C5    109.62  3.000
 CBP  C7    C6   C5    115.50  3.000
 CBP  HC72  C7   HC71  107.83  3.000
 CBP  HC72  C7   C8    109.24  3.000
 CBP  HC71  C7   C8    108.19  3.000
 CBP  HC72  C7   C6    111.97  3.000
 CBP  HC71  C7   C6    109.04  3.000
 CBP  C8    C7   C6    110.46  3.000
 CBP  HC82  C8   HC81  107.06  3.000
 CBP  HC82  C8   O9    110.93  3.000
 CBP  HC81  C8   O9    107.12  3.000
 CBP  HC82  C8   C7    110.58  3.000
 CBP  HC81  C8   C7    109.06  3.000
 CBP  O9    C8   C7    111.89  3.000
 CBP  C10   O9   C8    112.04  3.000
 CBP  H102  C10  H101  106.86  3.000
 CBP  H102  C10  C11   110.69  3.000
 CBP  H101  C10  C11   108.94  3.000
 CBP  H102  C10  O9    110.60  3.000
 CBP  H101  C10  O9    107.27  3.000
 CBP  C11   C10  O9    112.26  3.000
 CBP  H112  C11  H111  107.61  3.000
 CBP  H112  C11  C10   108.40  3.000
 CBP  H111  C11  C10   108.43  3.000
 CBP  H112  C11  C6    109.77  3.000
 CBP  H111  C11  C6    111.41  3.000
 CBP  C10   C11  C6    111.10  3.000
 CBP  C15   S12  O14   107.51  3.000
 CBP  C15   S12  O13   107.96  3.000
 CBP  O14   S12  O13   118.59  3.000
 CBP  C15   S12  C6    107.14  3.000
 CBP  O14   S12  C6    108.00  3.000
 CBP  O13   S12  C6    107.14  3.000
 CBP  C20   C15  C16   120.42  3.000
 CBP  C20   C15  S12   119.78  3.000
 CBP  C16   C15  S12   119.73  3.000
 CBP  H161  C16  C17   119.45  3.000
 CBP  H161  C16  C15   120.81  3.000
 CBP  C17   C16  C15   119.74  3.000
 CBP  H171  C17  C18   119.80  3.000
 CBP  H171  C17  C16   120.33  3.000
 CBP  C18   C17  C16   119.87  3.000
 CBP  O21   C18  C19   123.53  3.000
 CBP  O21   C18  C17   116.02  3.000
 CBP  C19   C18  C17   120.45  3.000
 CBP  H191  C19  C20   119.03  3.000
 CBP  H191  C19  C18   121.52  3.000
 CBP  C20   C19  C18   119.44  3.000
 CBP  H201  C20  C19   118.78  3.000
 CBP  H201  C20  C15   121.15  3.000
 CBP  C19   C20  C15   120.07  3.000
 CBP  C22   O21  C18   119.38  3.000
 CBP  C27   C22  C23   121.07  3.000
 CBP  C27   C22  O21   119.65  3.000
 CBP  C23   C22  O21   119.25  3.000
 CBP  H231  C23  C24   120.08  3.000
 CBP  H231  C23  C22   120.38  3.000
 CBP  C24   C23  C22   119.55  3.000
 CBP  H241  C24  C25   120.71  3.000
 CBP  H241  C24  C23   119.97  3.000
 CBP  C25   C24  C23   119.32  3.000
 CBP  CL28  C25  C26   119.36  3.000
 CBP  CL28  C25  C24   119.46  3.000
 CBP  C26   C25  C24   121.19  3.000
 CBP  H261  C26  C27   120.00  3.000
 CBP  H261  C26  C25   120.64  3.000
 CBP  C27   C26  C25   119.36  3.000
 CBP  H271  C27  C26   119.93  3.000
 CBP  H271  C27  C22   120.56  3.000
 CBP  C26   C27  C22   119.51  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
 CBP  CONST_01  C18   C17  C16  C15    0.00   0.0  0
 CBP  CONST_02  C18   C19  C20  C15    0.00   0.0  0
 CBP  CONST_03  C19   C20  C15  C16    0.00   0.0  0
 CBP  CONST_04  C19   C18  C17  C16    0.00   0.0  0
 CBP  CONST_05  C20   C15  C16  C17    0.00   0.0  0
 CBP  CONST_06  C20   C19  C18  C17    0.00   0.0  0
 CBP  CONST_07  C25   C24  C23  C22    0.00   0.0  0
 CBP  CONST_08  C25   C26  C27  C22    0.00   0.0  0
 CBP  CONST_09  C26   C27  C22  C23    0.00   0.0  0
 CBP  CONST_10  C26   C25  C24  C23    0.00   0.0  0
 CBP  CONST_11  C27   C22  C23  C24    0.00   0.0  0
 CBP  CONST_12  C27   C26  C25  C24    0.00   0.0  0
 CBP  CONST_13  C17   C16  C15  S12  180.00   0.0  0
 CBP  CONST_14  C19   C20  C15  S12  180.00   0.0  0
 CBP  CONST_15  O21   C18  C17  C16  180.00   0.0  0
 CBP  CONST_16  O21   C18  C19  C20  180.00   0.0  0
 CBP  CONST_17  C24   C23  C22  O21  180.00   0.0  0
 CBP  CONST_18  C26   C27  C22  O21  180.00   0.0  0
 CBP  CONST_19  CL28  C25  C24  C23  180.00   0.0  0
 CBP  CONST_20  CL28  C25  C26  C27  180.00   0.0  0
 CBP  CONST_21  H171  C17  C16  C15  180.00   0.0  0
 CBP  CONST_22  H191  C19  C20  C15  180.00   0.0  0
 CBP  CONST_23  H201  C20  C15  C16  180.00   0.0  0
 CBP  CONST_24  H161  C16  C17  C18  180.00   0.0  0
 CBP  CONST_25  H241  C24  C23  C22  180.00   0.0  0
 CBP  CONST_26  H261  C26  C27  C22  180.00   0.0  0
 CBP  CONST_27  H271  C27  C22  C23  180.00   0.0  0
 CBP  CONST_28  H231  C23  C24  C25  180.00   0.0  0
 CBP  CONST_29  O4    C3   N2   O1     0.00   0.0  0
 CBP  CONST_30  C5    C3   N2   O1   180.00   0.0  0
 CBP  Var_01    O9    C8   C7   C6    57.71  30.0  1
 CBP  Var_02    O9    C10  C11  C6   -55.47  30.0  1
 CBP  Var_03    C11   C10  O9   C8    58.86  30.0  1
 CBP  Var_04    C16   C15  S12  C6    99.81  30.0  2
 CBP  Var_05    C23   C22  O21  C18   97.94  30.0  2
 CBP  Var_06    C6    C5   C3   N2   128.14  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
 CBP  chir_01  C6  C7  C11  S12  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
 CBP  plan-1  S12   0.020
 CBP  plan-1  C15   0.020
 CBP  plan-1  C16   0.020
 CBP  plan-1  C17   0.020
 CBP  plan-1  C18   0.020
 CBP  plan-1  C19   0.020
 CBP  plan-1  C20   0.020
 CBP  plan-1  O21   0.020
 CBP  plan-1  H161  0.020
 CBP  plan-1  H171  0.020
 CBP  plan-1  H191  0.020
 CBP  plan-1  H201  0.020
 CBP  plan-2  O21   0.020
 CBP  plan-2  C22   0.020
 CBP  plan-2  C23   0.020
 CBP  plan-2  C24   0.020
 CBP  plan-2  C25   0.020
 CBP  plan-2  C26   0.020
 CBP  plan-2  C27   0.020
 CBP  plan-2  CL28  0.020
 CBP  plan-2  H231  0.020
 CBP  plan-2  H241  0.020
 CBP  plan-2  H261  0.020
 CBP  plan-2  H271  0.020
 CBP  plan-3  O1    0.020
 CBP  plan-3  N2    0.020
 CBP  plan-3  C3    0.020
 CBP  plan-3  O4    0.020
 CBP  plan-3  C5    0.020
 CBP  plan-3  HN21  0.020

