# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 04:59:00 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-hydroxy-2-{4-[(4-phenoxyphenyl)sulfonyl]tetrahydro-2H-pyran-4-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccccc3)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
 RS2  RS2  N-hydroxy-2-{4-[(4-phenoxyphenyl)sulfonyl]tetrahydro-2H-pyran-4-yl}acetamide  ligand  48  27  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RS2
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
 RS2  C1    C  CR16  0  -0.253   1.2598   0.5656  -6.4855
 RS2  C2    C  CR16  0  -0.253   0.8151   1.8534  -6.7568
 RS2  C3    C  CR16  0  -0.253  -0.2977   2.3549  -6.0948
 RS2  C4    C  CR16  0  -0.301  -0.9667   1.5774  -5.1582
 RS2  C5    C  CR6   0   0.295  -0.5115   0.2944  -4.9026
 RS2  C6    C  CR16  0  -0.296   0.5974  -0.2228  -5.5546
 RS2  O12   O  O2    0  -0.501  -1.2057  -0.4958  -4.0120
 RS2  C13   C  CR6   0   0.391  -0.7588  -0.6226  -2.7452
 RS2  C14   C  CR16  0  -0.329   0.3066   0.1072  -2.2249
 RS2  C15   C  CR16  0  -0.239   0.6875  -0.0890  -0.9081
 RS2  C16   C  CR6   0  -0.187   0.0067  -1.0015  -0.1151
 RS2  C17   C  CR16  0  -0.215  -1.0479  -1.7443  -0.6410
 RS2  C18   C  CR16  0  -0.319  -1.4343  -1.5497  -1.9502
 RS2  S23   S  S     0   1.240   0.5290  -1.2774   1.5509
 RS2  C24   C  CT    0  -0.309  -0.5575  -0.2664   2.6308
 RS2  O25   O  OS    0  -0.657   1.8884  -0.7521   1.6892
 RS2  O26   O  OS    0  -0.661   0.2895  -2.6885   1.8571
 RS2  C27   C  CH2   0  -0.598  -0.3820   1.2115   2.2575
 RS2  C28   C  C     0   0.560   0.9610   1.8662   2.5111
 RS2  O31   O  O     0  -0.466   1.5288   1.8611   3.5879
 RS2  N32   N  NH1   0  -0.373   1.4213   2.5346   1.4397
 RS2  O33   O  OH1   0  -0.541   2.5931   3.2177   1.5003
 RS2  C36   C  CH2   0  -0.441  -0.1765  -0.6286   4.0743
 RS2  C37   C  CH2   0  -0.190  -1.1773  -0.0235   5.0481
 RS2  O38   O  O2    0  -0.475  -2.4915  -0.4618   4.7876
 RS2  C39   C  CH2   0  -0.183  -2.9226  -0.1072   3.4966
 RS2  C40   C  CH2   0  -0.456  -2.0184  -0.6794   2.4084
 RS2  H1    H  HCR6  0   0.267   2.1244   0.1686  -7.0009
 RS2  H2    H  HCR6  0   0.263   1.3320   2.4633  -7.4855
 RS2  H3    H  HCR6  0   0.267  -0.6483   3.3568  -6.3040
 RS2  H4    H  HCR6  0   0.276  -1.8353   1.9603  -4.6377
 RS2  H6    H  HCR6  0   0.279   0.9354  -1.2296  -5.3430
 RS2  H14   H  HCR6  0   0.296   0.8489   0.8203  -2.8301
 RS2  H15   H  HCR6  0   0.292   1.5313   0.4626  -0.5172
 RS2  H17   H  HCR6  0   0.291  -1.5654  -2.4804  -0.0411
 RS2  H18   H  HCR6  0   0.287  -2.2523  -2.1218  -2.3680
 RS2  H271  H  HCH2  0   0.314  -1.0980   1.7884   2.8478
 RS2  H272  H  HCH2  0   0.283  -0.7000   1.3531   1.2210
 RS2  HNW   H  HNH1  0   0.416   0.9169   2.6116   0.5687
 RS2  HOX   H  HOH1  0   0.478   2.3843   4.0982   1.8416
 RS2  H361  H  HCH2  0   0.260  -0.2002  -1.7141   4.1902
 RS2  H362  H  HCH2  0   0.278   0.8247  -0.2878   4.3241
 RS2  H371  H  HCH2  0   0.253  -0.9284  -0.3387   6.0617
 RS2  H372  H  HCH2  0   0.210  -1.1189   1.0734   5.0252
 RS2  H391  H  HCH2  0   0.255  -3.9275  -0.5113   3.3684
 RS2  H392  H  HCH2  0   0.213  -3.0049   0.9840   3.4010
 RS2  H401  H  HCH2  0   0.267  -2.3848  -0.3408   1.4360
 RS2  H402  H  HCH2  0   0.269  -2.1027  -1.7679   2.4325

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
 RS2  C1   C2    aromatic  1.389  0.020  1.389
 RS2  C1   C6    aromatic  1.388  0.020  1.388
 RS2  C1   H1    single    0.930  0.020  1.080
 RS2  C2   C3    aromatic  1.388  0.020  1.388
 RS2  C2   H2    single    0.930  0.020  1.080
 RS2  C3   C4    aromatic  1.389  0.020  1.389
 RS2  C3   H3    single    0.930  0.020  1.080
 RS2  C4   C5    aromatic  1.385  0.020  1.385
 RS2  C4   H4    single    0.930  0.020  1.080
 RS2  C5   C6    aromatic  1.386  0.020  1.386
 RS2  C5   O12   single    1.378  0.020  1.378
 RS2  C6   H6    single    0.930  0.020  1.080
 RS2  O12  C13   single    1.349  0.020  1.349
 RS2  C13  C14   aromatic  1.392  0.020  1.392
 RS2  C13  C18   aromatic  1.396  0.020  1.396
 RS2  C14  C15   aromatic  1.385  0.020  1.385
 RS2  C14  H14   single    0.930  0.020  1.080
 RS2  C15  C16   aromatic  1.387  0.020  1.387
 RS2  C15  H15   single    0.930  0.020  1.080
 RS2  C16  C17   aromatic  1.393  0.020  1.393
 RS2  C16  S23   single    1.768  0.020  1.768
 RS2  C17  C18   aromatic  1.379  0.020  1.379
 RS2  C17  H17   single    0.930  0.020  1.080
 RS2  C18  H18   single    0.930  0.020  1.080
 RS2  S23  C24   single    1.835  0.020  1.835
 RS2  S23  O25   double    1.464  0.020  1.464
 RS2  S23  O26   double    1.464  0.020  1.464
 RS2  C24  C27   single    1.534  0.020  1.534
 RS2  C24  C36   single    1.536  0.020  1.536
 RS2  C24  C40   single    1.534  0.020  1.534
 RS2  C27  C28   single    1.515  0.020  1.515
 RS2  C27  H271  single    0.970  0.020  1.090
 RS2  C27  H272  single    0.970  0.020  1.090
 RS2  C28  O31   double    1.217  0.020  1.217
 RS2  C28  N32   single    1.344  0.020  1.344
 RS2  N32  O33   single    1.358  0.020  1.358
 RS2  N32  HNW   single    0.860  0.020  1.020
 RS2  O33  HOX   single    0.850  0.020  0.980
 RS2  C36  C37   single    1.522  0.020  1.522
 RS2  C36  H361  single    0.970  0.020  1.090
 RS2  C36  H362  single    0.970  0.020  1.090
 RS2  C37  O38   single    1.410  0.020  1.410
 RS2  C37  H371  single    0.970  0.020  1.090
 RS2  C37  H372  single    0.970  0.020  1.090
 RS2  O38  C39   single    1.407  0.020  1.407
 RS2  C39  C40   single    1.526  0.020  1.526
 RS2  C39  H391  single    0.970  0.020  1.090
 RS2  C39  H392  single    0.970  0.020  1.090
 RS2  C40  H401  single    0.970  0.020  1.090
 RS2  C40  H402  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
 RS2  H1    C1   C6    119.49  3.000
 RS2  H1    C1   C2    120.19  3.000
 RS2  C6    C1   C2    120.31  3.000
 RS2  H2    C2   C3    120.03  3.000
 RS2  H2    C2   C1    120.08  3.000
 RS2  C3    C2   C1    119.89  3.000
 RS2  H3    C3   C4    119.51  3.000
 RS2  H3    C3   C2    120.13  3.000
 RS2  C4    C3   C2    120.35  3.000
 RS2  H4    C4   C5    120.16  3.000
 RS2  H4    C4   C3    120.84  3.000
 RS2  C5    C4   C3    118.99  3.000
 RS2  O12   C5   C6    119.53  3.000
 RS2  O12   C5   C4    119.00  3.000
 RS2  C6    C5   C4    121.44  3.000
 RS2  H6    C6   C5    120.30  3.000
 RS2  H6    C6   C1    120.67  3.000
 RS2  C5    C6   C1    119.02  3.000
 RS2  C13   O12  C5    119.59  3.000
 RS2  C18   C13  C14   120.37  3.000
 RS2  C18   C13  O12   115.91  3.000
 RS2  C14   C13  O12   123.71  3.000
 RS2  H14   C14  C15   119.20  3.000
 RS2  H14   C14  C13   121.35  3.000
 RS2  C15   C14  C13   119.44  3.000
 RS2  H15   C15  C16   120.79  3.000
 RS2  H15   C15  C14   119.09  3.000
 RS2  C16   C15  C14   120.12  3.000
 RS2  S23   C16  C17   119.75  3.000
 RS2  S23   C16  C15   119.76  3.000
 RS2  C17   C16  C15   120.43  3.000
 RS2  H17   C17  C18   119.25  3.000
 RS2  H17   C17  C16   121.05  3.000
 RS2  C18   C17  C16   119.69  3.000
 RS2  H18   C18  C17   120.25  3.000
 RS2  H18   C18  C13   119.81  3.000
 RS2  C17   C18  C13   119.94  3.000
 RS2  O26   S23  O25   118.56  3.000
 RS2  O26   S23  C24   108.12  3.000
 RS2  O25   S23  C24   107.24  3.000
 RS2  O26   S23  C16   107.42  3.000
 RS2  O25   S23  C16   107.90  3.000
 RS2  C24   S23  C16   107.08  3.000
 RS2  C40   C24  C36   107.99  3.000
 RS2  C40   C24  C27   109.45  3.000
 RS2  C36   C24  C27   115.30  3.000
 RS2  C40   C24  S23   109.27  3.000
 RS2  C36   C24  S23   106.03  3.000
 RS2  C27   C24  S23   108.64  3.000
 RS2  H272  C27  H271  104.66  3.000
 RS2  H272  C27  C28   111.13  3.000
 RS2  H271  C27  C28   105.20  3.000
 RS2  H272  C27  C24   108.79  3.000
 RS2  H271  C27  C24   107.59  3.000
 RS2  C28   C27  C24   118.47  3.000
 RS2  N32   C28  O31   123.20  3.000
 RS2  N32   C28  C27   112.64  3.000
 RS2  O31   C28  C27   124.02  3.000
 RS2  HNW   N32  O33   115.56  3.000
 RS2  HNW   N32  C28   123.69  3.000
 RS2  O33   N32  C28   120.67  3.000
 RS2  HOX   O33  N32   106.70  3.000
 RS2  H362  C36  H361  107.90  3.000
 RS2  H362  C36  C37   109.52  3.000
 RS2  H361  C36  C37   108.25  3.000
 RS2  H362  C36  C24   111.75  3.000
 RS2  H361  C36  C24   109.19  3.000
 RS2  C37   C36  C24   110.14  3.000
 RS2  H372  C37  H371  107.21  3.000
 RS2  H372  C37  O38   110.87  3.000
 RS2  H371  C37  O38   107.14  3.000
 RS2  H372  C37  C36   110.40  3.000
 RS2  H371  C37  C36   109.26  3.000
 RS2  O38   C37  C36   111.79  3.000
 RS2  C39   O38  C37   112.14  3.000
 RS2  H392  C39  H391  106.79  3.000
 RS2  H392  C39  C40   110.78  3.000
 RS2  H391  C39  C40   108.85  3.000
 RS2  H392  C39  O38   110.69  3.000
 RS2  H391  C39  O38   107.27  3.000
 RS2  C40   C39  O38   112.23  3.000
 RS2  H402  C40  H401  107.61  3.000
 RS2  H402  C40  C39   108.20  3.000
 RS2  H401  C40  C39   108.64  3.000
 RS2  H402  C40  C24   109.79  3.000
 RS2  H401  C40  C24   111.39  3.000
 RS2  C39   C40  C24   111.09  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
 RS2  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 RS2  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 RS2  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 RS2  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 RS2  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 RS2  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 RS2  CONST_07  C16  C15  C14  C13    0.00   0.0  0
 RS2  CONST_08  C16  C17  C18  C13    0.00   0.0  0
 RS2  CONST_09  C17  C18  C13  C14    0.00   0.0  0
 RS2  CONST_10  C17  C16  C15  C14    0.00   0.0  0
 RS2  CONST_11  C18  C13  C14  C15    0.00   0.0  0
 RS2  CONST_12  C18  C17  C16  C15    0.00   0.0  0
 RS2  CONST_13  O12  C5   C6   C1   180.00   0.0  0
 RS2  CONST_14  O12  C5   C4   C3   180.00   0.0  0
 RS2  CONST_15  C15  C14  C13  O12  180.00   0.0  0
 RS2  CONST_16  C17  C18  C13  O12  180.00   0.0  0
 RS2  CONST_17  S23  C16  C15  C14  180.00   0.0  0
 RS2  CONST_18  S23  C16  C17  C18  180.00   0.0  0
 RS2  CONST_19  H3   C3   C2   C1   180.00   0.0  0
 RS2  CONST_20  H6   C6   C1   C2   180.00   0.0  0
 RS2  CONST_21  H4   C4   C3   C2   180.00   0.0  0
 RS2  CONST_22  H1   C1   C2   C3   180.00   0.0  0
 RS2  CONST_23  H2   C2   C3   C4   180.00   0.0  0
 RS2  CONST_24  H15  C15  C14  C13  180.00   0.0  0
 RS2  CONST_25  H17  C17  C18  C13  180.00   0.0  0
 RS2  CONST_26  H18  C18  C13  C14  180.00   0.0  0
 RS2  CONST_27  H14  C14  C15  C16  180.00   0.0  0
 RS2  CONST_28  O33  N32  C28  C27  180.00   0.0  0
 RS2  CONST_29  O33  N32  C28  O31    0.00   0.0  0
 RS2  CONST_30  HNW  N32  C28  C27    0.00   0.0  0
 RS2  Var_01    O38  C37  C36  C24   58.20  30.0  1
 RS2  Var_02    O38  C39  C40  C24  -55.18  30.0  1
 RS2  Var_03    C40  C39  O38  C37   58.61  30.0  1
 RS2  Var_04    C14  C13  O12  C5     6.61  30.0  2
 RS2  Var_05    C24  S23  C16  C15   98.22  30.0  2
 RS2  Var_06    O31  C28  C27  C24  -53.57  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
 RS2  chir_01  C24  C27  C36  C40  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
 RS2  plan-1  C1   0.020
 RS2  plan-1  C2   0.020
 RS2  plan-1  C3   0.020
 RS2  plan-1  C4   0.020
 RS2  plan-1  C5   0.020
 RS2  plan-1  C6   0.020
 RS2  plan-1  O12  0.020
 RS2  plan-1  H1   0.020
 RS2  plan-1  H2   0.020
 RS2  plan-1  H3   0.020
 RS2  plan-1  H4   0.020
 RS2  plan-1  H6   0.020
 RS2  plan-2  O12  0.020
 RS2  plan-2  C13  0.020
 RS2  plan-2  C14  0.020
 RS2  plan-2  C15  0.020
 RS2  plan-2  C16  0.020
 RS2  plan-2  C17  0.020
 RS2  plan-2  C18  0.020
 RS2  plan-2  S23  0.020
 RS2  plan-2  H14  0.020
 RS2  plan-2  H15  0.020
 RS2  plan-2  H17  0.020
 RS2  plan-2  H18  0.020
 RS2  plan-3  C27  0.020
 RS2  plan-3  C28  0.020
 RS2  plan-3  O31  0.020
 RS2  plan-3  N32  0.020
 RS2  plan-3  O33  0.020
 RS2  plan-3  HNW  0.020

