# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:58:32 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(O)(CC2)c3ccccc3
#
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
 FKQ  FKQ  4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide  ligand  45  25  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FKQ
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
 FKQ  C3   C  CR16  0  -0.260  -1.9389   0.3687  -1.4098
 FKQ  C2   C  CR16  0  -0.207  -3.1548  -0.2799  -1.2980
 FKQ  C1   C  CR6   0  -0.205  -3.8568  -0.1969  -0.1018
 FKQ  S1   S  S     0   1.363  -5.4387  -0.9865   0.0135
 FKQ  O1   O  OS    0  -0.649  -6.0489  -0.5760   1.2704
 FKQ  O2   O  OS    0  -0.665  -6.1791  -0.7637  -1.2197
 FKQ  C6   C  CR16  0  -0.225  -3.3615   0.5145   0.9786
 FKQ  C5   C  CR16  0  -0.242  -2.1302   1.1434   0.8623
 FKQ  C4   C  CR6   0  -0.069  -1.4150   1.0711  -0.3269
 FKQ  C7   C  C     0   0.525  -0.1507   1.8546  -0.5220
 FKQ  O3   O  O     0  -0.483  -0.1146   2.6746  -1.4300
 FKQ  N2   N  NT    0  -0.446   0.8616   1.6455   0.3388
 FKQ  C12  C  CH2   0  -0.313   2.0748   2.4440   0.2504
 FKQ  C11  C  CH2   0  -0.461   3.2416   1.6061  -0.2550
 FKQ  C8   C  CH2   0  -0.320   0.9920   0.4855   1.2083
 FKQ  C9   C  CH2   0  -0.421   2.1423  -0.4024   0.7477
 FKQ  C10  C  CT    0   0.152   3.4637   0.3629   0.6206
 FKQ  O4   O  OH1   0  -0.670   3.8075   0.7605   1.9307
 FKQ  C13  C  CR6   0   0.131   4.5258  -0.5486   0.0186
 FKQ  C14  C  CR16  0  -0.329   5.6158  -0.9834   0.7668
 FKQ  C15  C  CR16  0  -0.234   6.5735  -1.8243   0.2103
 FKQ  C16  C  CR16  0  -0.271   6.4555  -2.2510  -1.1034
 FKQ  C17  C  CR16  0  -0.239   5.3657  -1.8330  -1.8569
 FKQ  C18  C  CR16  0  -0.314   4.4132  -0.9930  -1.3000
 FKQ  N1   N  NC2   0  -0.887  -5.0014  -2.5773  -0.0037
 FKQ  H1   H  HCR6  0   0.278  -1.3945   0.3227  -2.3436
 FKQ  H2   H  HCR6  0   0.290  -3.5470  -0.8369  -2.1384
 FKQ  H3   H  HCR6  0   0.288  -3.9163   0.5838   1.9038
 FKQ  H4   H  HCR6  0   0.283  -1.7397   1.7007   1.7042
 FKQ  H5   H  HCH2  0   0.269   1.9046   3.2896  -0.4096
 FKQ  H6   H  HCH2  0   0.252   2.2918   2.8451   1.2435
 FKQ  H7   H  HCH2  0   0.246   3.0479   1.3142  -1.2889
 FKQ  H8   H  HCH2  0   0.256   4.1500   2.2162  -0.2665
 FKQ  H9   H  HCH2  0   0.255   1.1500   0.8263   2.2337
 FKQ  H10  H  HCH2  0   0.276   0.0743  -0.0963   1.2035
 FKQ  H11  H  HCH2  0   0.257   2.2612  -1.2286   1.4531
 FKQ  H12  H  HCH2  0   0.245   1.8864  -0.8421  -0.2191
 FKQ  H13  H  HOH1  0   0.450   4.5390   1.3866   1.8866
 FKQ  H14  H  HCR6  0   0.246   5.7297  -0.6744   1.7968
 FKQ  H15  H  HCR6  0   0.253   7.4130  -2.1481   0.8125
 FKQ  H16  H  HCR6  0   0.254   7.2017  -2.9040  -1.5372
 FKQ  H17  H  HCR6  0   0.255   5.2546  -2.1613  -2.8824
 FKQ  H18  H  HCR6  0   0.248   3.5717  -0.6874  -1.9101
 FKQ  H19  H  HNC2  0   0.417  -4.6120  -2.8894   0.8800
 FKQ  H20  H  HNC2  0   0.421  -5.7766  -3.1735  -0.2787

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
 FKQ  C16  C15  aromatic  1.386  0.020  1.386
 FKQ  C16  C17  aromatic  1.389  0.020  1.389
 FKQ  C15  C14  aromatic  1.391  0.020  1.391
 FKQ  C17  C18  aromatic  1.387  0.020  1.387
 FKQ  C9   C8   single    1.524  0.020  1.524
 FKQ  C9   C10  single    1.532  0.020  1.532
 FKQ  C14  C13  aromatic  1.392  0.020  1.392
 FKQ  C18  C13  aromatic  1.396  0.020  1.396
 FKQ  C8   N2   single    1.456  0.020  1.456
 FKQ  C13  C10  single    1.524  0.020  1.524
 FKQ  O3   C7   double    1.224  0.020  1.224
 FKQ  C10  O4   single    1.412  0.020  1.412
 FKQ  C10  C11  single    1.537  0.020  1.537
 FKQ  C7   N2   single    1.345  0.020  1.345
 FKQ  C7   C4   single    1.500  0.020  1.500
 FKQ  N2   C12  single    1.455  0.020  1.455
 FKQ  C11  C12  single    1.523  0.020  1.523
 FKQ  C4   C3   aromatic  1.393  0.020  1.393
 FKQ  C4   C5   aromatic  1.390  0.020  1.390
 FKQ  C3   C2   aromatic  1.383  0.020  1.383
 FKQ  C5   C6   aromatic  1.387  0.020  1.387
 FKQ  C2   C1   aromatic  1.389  0.020  1.389
 FKQ  C6   C1   aromatic  1.385  0.020  1.385
 FKQ  C1   S1   single    1.772  0.020  1.772
 FKQ  O2   S1   double    1.456  0.020  1.456
 FKQ  S1   O1   double    1.456  0.020  1.456
 FKQ  S1   N1   single    1.650  0.020  1.650
 FKQ  C3   H1   single    0.930  0.020  1.080
 FKQ  C2   H2   single    0.930  0.020  1.080
 FKQ  C6   H3   single    0.930  0.020  1.080
 FKQ  C5   H4   single    0.930  0.020  1.080
 FKQ  C12  H5   single    0.970  0.020  1.090
 FKQ  C12  H6   single    0.970  0.020  1.090
 FKQ  C11  H7   single    0.970  0.020  1.090
 FKQ  C11  H8   single    0.970  0.020  1.090
 FKQ  C8   H9   single    0.970  0.020  1.090
 FKQ  C8   H10  single    0.970  0.020  1.090
 FKQ  C9   H11  single    0.970  0.020  1.090
 FKQ  C9   H12  single    0.970  0.020  1.090
 FKQ  O4   H13  single    0.850  0.020  0.980
 FKQ  C14  H14  single    0.930  0.020  1.080
 FKQ  C15  H15  single    0.930  0.020  1.080
 FKQ  C16  H16  single    0.930  0.020  1.080
 FKQ  C17  H17  single    0.930  0.020  1.080
 FKQ  C18  H18  single    0.930  0.020  1.080
 FKQ  N1   H19  single    0.890  0.020  1.040
 FKQ  N1   H20  single    0.890  0.020  1.040

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
 FKQ  H1   C3   C4   120.21  3.000
 FKQ  H1   C3   C2   119.50  3.000
 FKQ  C4   C3   C2   120.29  3.000
 FKQ  H2   C2   C1   121.09  3.000
 FKQ  H2   C2   C3   119.84  3.000
 FKQ  C1   C2   C3   119.07  3.000
 FKQ  C6   C1   S1   119.83  3.000
 FKQ  S1   C1   C2   118.72  3.000
 FKQ  C6   C1   C2   121.43  3.000
 FKQ  N1   S1   O2   105.88  3.000
 FKQ  N1   S1   O1   113.07  3.000
 FKQ  O2   S1   O1   118.35  3.000
 FKQ  N1   S1   C1   101.09  3.000
 FKQ  O1   S1   C1   107.74  3.000
 FKQ  O2   S1   C1   109.32  3.000
 FKQ  H3   C6   C5   119.88  3.000
 FKQ  H3   C6   C1   121.13  3.000
 FKQ  C5   C6   C1   118.99  3.000
 FKQ  H4   C5   C4   120.45  3.000
 FKQ  H4   C5   C6   119.23  3.000
 FKQ  C4   C5   C6   120.32  3.000
 FKQ  C7   C4   C5   121.19  3.000
 FKQ  C5   C4   C3   119.87  3.000
 FKQ  C7   C4   C3   118.63  3.000
 FKQ  N2   C7   O3   123.83  3.000
 FKQ  N2   C7   C4   118.03  3.000
 FKQ  O3   C7   C4   118.11  3.000
 FKQ  C8   N2   C12  113.51  3.000
 FKQ  C12  N2   C7   120.22  3.000
 FKQ  C8   N2   C7   125.00  3.000
 FKQ  H6   C12  H5   107.31  3.000
 FKQ  H6   C12  C11  110.57  3.000
 FKQ  H5   C12  C11  110.29  3.000
 FKQ  H6   C12  N2   108.17  3.000
 FKQ  H5   C12  N2   109.48  3.000
 FKQ  C11  C12  N2   110.92  3.000
 FKQ  H8   C11  H7   106.65  3.000
 FKQ  H8   C11  C10  109.70  3.000
 FKQ  H7   C11  C10  110.42  3.000
 FKQ  H8   C11  C12  109.44  3.000
 FKQ  H7   C11  C12  109.00  3.000
 FKQ  C10  C11  C12  111.51  3.000
 FKQ  H10  C8   H9   107.06  3.000
 FKQ  H10  C8   C9   108.91  3.000
 FKQ  H9   C8   C9   110.87  3.000
 FKQ  H10  C8   N2   110.39  3.000
 FKQ  H9   C8   N2   108.98  3.000
 FKQ  C9   C8   N2   110.57  3.000
 FKQ  H12  C9   H11  107.01  3.000
 FKQ  H12  C9   C10  109.25  3.000
 FKQ  H11  C9   C10  109.71  3.000
 FKQ  H12  C9   C8   108.97  3.000
 FKQ  H11  C9   C8   109.11  3.000
 FKQ  C10  C9   C8   112.63  3.000
 FKQ  C13  C10  O4   111.43  3.000
 FKQ  O4   C10  C9   105.89  3.000
 FKQ  C13  C10  C9   109.58  3.000
 FKQ  O4   C10  C11  109.64  3.000
 FKQ  C13  C10  C11  111.07  3.000
 FKQ  C9   C10  C11  109.07  3.000
 FKQ  H13  O4   C10  108.99  3.000
 FKQ  C18  C13  C14  118.13  3.000
 FKQ  C18  C13  C10  120.49  3.000
 FKQ  C14  C13  C10  121.37  3.000
 FKQ  H14  C14  C15  118.78  3.000
 FKQ  H14  C14  C13  120.34  3.000
 FKQ  C15  C14  C13  120.88  3.000
 FKQ  H15  C15  C16  120.06  3.000
 FKQ  H15  C15  C14  119.49  3.000
 FKQ  C16  C15  C14  120.44  3.000
 FKQ  H16  C16  C17  120.33  3.000
 FKQ  H16  C16  C15  120.45  3.000
 FKQ  C17  C16  C15  119.22  3.000
 FKQ  H17  C17  C18  119.58  3.000
 FKQ  H17  C17  C16  120.20  3.000
 FKQ  C18  C17  C16  120.21  3.000
 FKQ  H18  C18  C17  118.57  3.000
 FKQ  H18  C18  C13  120.32  3.000
 FKQ  C17  C18  C13  121.11  3.000
 FKQ  H20  N1   H19  110.36  3.000
 FKQ  H20  N1   S1   111.49  3.000
 FKQ  H19  N1   S1   112.90  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
 FKQ  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 FKQ  CONST_02  C6   C1   C2   C3      0.00   0.0  0
 FKQ  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FKQ  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 FKQ  CONST_05  C4   C3   C2   C1      0.00   0.0  0
 FKQ  CONST_06  C4   C5   C6   C1      0.00   0.0  0
 FKQ  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 FKQ  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 FKQ  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 FKQ  CONST_10  C17  C18  C13  C14     0.00   0.0  0
 FKQ  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 FKQ  CONST_12  C18  C13  C14  C15     0.00   0.0  0
 FKQ  CONST_13  C15  C14  C13  C10   180.00   0.0  0
 FKQ  CONST_14  C17  C18  C13  C10   180.00   0.0  0
 FKQ  CONST_15  S1   C1   C2   C3    180.00   0.0  0
 FKQ  CONST_16  C7   C4   C3   C2    180.00   0.0  0
 FKQ  CONST_17  C5   C6   C1   S1    180.00   0.0  0
 FKQ  CONST_18  C7   C4   C5   C6    180.00   0.0  0
 FKQ  CONST_20  C12  N2   C7   C4    180.00   0.0  0
 FKQ  CONST_21  H4   C5   C4   C3    180.00   0.0  0
 FKQ  CONST_22  H3   C6   C1   C2    180.00   0.0  0
 FKQ  CONST_23  H1   C3   C2   C1    180.00   0.0  0
 FKQ  CONST_24  H2   C2   C1   C6    180.00   0.0  0
 FKQ  CONST_25  H14  C14  C13  C10     0.00   0.0  0
 FKQ  CONST_26  H18  C18  C13  C10     0.00   0.0  0
 FKQ  CONST_27  H15  C15  C14  C13   180.00   0.0  0
 FKQ  CONST_28  H17  C17  C18  C13   180.00   0.0  0
 FKQ  CONST_29  H16  C16  C15  C14   180.00   0.0  0
 FKQ  CONST_31  C12  N2   C7   O3      0.00   0.0  0
 FKQ  Var_01    C10  C9   C8   N2     54.20  30.0  1
 FKQ  Var_02    C10  C11  C12  N2    -55.75  30.0  1
 FKQ  Var_03    C9   C8   N2   C12   -56.97  30.0  1
 FKQ  Var_04    C8   N2   C12  C11    58.21  30.0  1
 FKQ  Var_05    N2   C7   C4   C3   -127.99  30.0  2
 FKQ  Var_06    O2   S1   C1   C2    -41.26  30.0  2
 FKQ  Var_07    H19  N1   S1   C1     75.67  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
 FKQ  chir_01  C10  C13  C9  C11  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
 FKQ  plan-1  C3   0.020
 FKQ  plan-1  C2   0.020
 FKQ  plan-1  C1   0.020
 FKQ  plan-1  S1   0.020
 FKQ  plan-1  C6   0.020
 FKQ  plan-1  C5   0.020
 FKQ  plan-1  C4   0.020
 FKQ  plan-1  C7   0.020
 FKQ  plan-1  H1   0.020
 FKQ  plan-1  H2   0.020
 FKQ  plan-1  H3   0.020
 FKQ  plan-1  H4   0.020
 FKQ  plan-2  C10  0.020
 FKQ  plan-2  C13  0.020
 FKQ  plan-2  C14  0.020
 FKQ  plan-2  C15  0.020
 FKQ  plan-2  C16  0.020
 FKQ  plan-2  C17  0.020
 FKQ  plan-2  C18  0.020
 FKQ  plan-2  H14  0.020
 FKQ  plan-2  H15  0.020
 FKQ  plan-2  H16  0.020
 FKQ  plan-2  H17  0.020
 FKQ  plan-2  H18  0.020
 FKQ  plan-3  C4   0.020
 FKQ  plan-3  C7   0.020
 FKQ  plan-3  O3   0.020
 FKQ  plan-3  N2   0.020
 FKQ  plan-3  C12  0.020
 FKQ  plan-3  C8   0.020

