# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:32:33 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(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
 FKE  FKE  4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide  ligand  44  24  .  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_FKE
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
 FKE  C1   C  CR6   0  -0.204  -3.6779   0.2165   0.0641
 FKE  C2   C  CR16  0  -0.208  -3.2236  -0.3216  -1.1331
 FKE  C3   C  CR16  0  -0.245  -2.0078  -0.9808  -1.1549
 FKE  C4   C  CR6   0  -0.066  -1.2593  -1.1148   0.0128
 FKE  C5   C  CR16  0  -0.258  -1.7389  -0.5881   1.2054
 FKE  C6   C  CR16  0  -0.227  -2.9444   0.0970   1.2338
 FKE  C7   C  C     0   0.522   0.0014  -1.9272   0.0343
 FKE  C8   C  CH2   0  -0.327   1.1259  -0.2584  -1.4195
 FKE  C9   C  CH2   0  -0.405   2.2476   0.5252  -0.7474
 FKE  C10  C  CH1   0  -0.357   3.5675  -0.2510  -0.7697
 FKE  C11  C  CH2   0  -0.413   3.3579  -1.6470  -0.1751
 FKE  C12  C  CH2   0  -0.325   2.2094  -2.3604  -0.8761
 FKE  C13  C  CR6   0   0.199   4.6779   0.5071  -0.0884
 FKE  C14  C  CR16  0  -0.320   4.6089   0.8242   1.2684
 FKE  C15  C  CR16  0  -0.237   5.6306   1.5292   1.8886
 FKE  C16  C  CR16  0  -0.275   6.7439   1.9326   1.1612
 FKE  C17  C  CR16  0  -0.237   6.8250   1.6233  -0.1892
 FKE  C18  C  CR16  0  -0.339   5.7995   0.9157  -0.8048
 FKE  S1   S  S     0   1.363  -5.2305   1.0701   0.0783
 FKE  O1   O  OS    0  -0.648  -5.3253   1.8000   1.3345
 FKE  O2   O  OS    0  -0.664  -5.3890   1.8060  -1.1671
 FKE  O3   O  O     0  -0.482   0.0596  -2.8929   0.7837
 FKE  N2   N  NT    0  -0.438   0.9877  -1.5729  -0.8093
 FKE  N1   N  NC2   0  -0.887  -6.2863  -0.1950  -0.0081
 FKE  H1   H  HCR6  0   0.290  -3.8020  -0.2312  -2.0426
 FKE  H2   H  HCR6  0   0.283  -1.6473  -1.3968  -2.0870
 FKE  H3   H  HCR6  0   0.277  -1.1703  -0.6987   2.1193
 FKE  H4   H  HCR6  0   0.288  -3.3008   0.5199   2.1626
 FKE  H5   H  HCH2  0   0.277   0.1955   0.2996  -1.3540
 FKE  H6   H  HCH2  0   0.250   1.3449  -0.3928  -2.4829
 FKE  H7   H  HCH2  0   0.250   2.3655   1.4836  -1.2581
 FKE  H8   H  HCH2  0   0.230   1.9578   0.7457   0.2846
 FKE  H9   H  HCH1  0   0.244   3.8544  -0.3842  -1.8200
 FKE  H10  H  HCH2  0   0.248   4.2672  -2.2430  -0.2796
 FKE  H11  H  HCH2  0   0.233   3.1415  -1.5784   0.8952
 FKE  H12  H  HCH2  0   0.249   2.4530  -2.5046  -1.9334
 FKE  H13  H  HCH2  0   0.269   2.0350  -3.3428  -0.4460
 FKE  H14  H  HCR6  0   0.246   3.7480   0.5193   1.8523
 FKE  H15  H  HCR6  0   0.253   5.5569   1.7650   2.9426
 FKE  H16  H  HCR6  0   0.253   7.5411   2.4827   1.6442
 FKE  H17  H  HCR6  0   0.253   7.6863   1.9342  -0.7668
 FKE  H18  H  HCR6  0   0.247   5.8739   0.6767  -1.8596
 FKE  H19  H  HNC2  0   0.417  -6.4007  -0.6772   0.8773
 FKE  H20  H  HNC2  0   0.421  -7.1880   0.0920  -0.3767

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
 FKE  C8   C9   single    1.524  0.020  1.524
 FKE  C8   N2   single    1.456  0.020  1.456
 FKE  O3   C7   double    1.224  0.020  1.224
 FKE  C9   C10  single    1.531  0.020  1.531
 FKE  C7   N2   single    1.345  0.020  1.345
 FKE  C7   C4   single    1.500  0.020  1.500
 FKE  N2   C12  single    1.455  0.020  1.455
 FKE  C14  C15  aromatic  1.388  0.020  1.388
 FKE  C14  C13  aromatic  1.395  0.020  1.395
 FKE  C10  C13  single    1.507  0.020  1.507
 FKE  C10  C11  single    1.532  0.020  1.532
 FKE  C15  C16  aromatic  1.390  0.020  1.390
 FKE  C13  C18  aromatic  1.392  0.020  1.392
 FKE  C4   C5   aromatic  1.389  0.020  1.389
 FKE  C4   C3   aromatic  1.394  0.020  1.394
 FKE  C12  C11  single    1.523  0.020  1.523
 FKE  C5   C6   aromatic  1.387  0.020  1.387
 FKE  C3   C2   aromatic  1.383  0.020  1.383
 FKE  C16  C17  aromatic  1.388  0.020  1.388
 FKE  C18  C17  aromatic  1.390  0.020  1.390
 FKE  C6   C1   aromatic  1.386  0.020  1.386
 FKE  C2   C1   aromatic  1.389  0.020  1.389
 FKE  C1   S1   single    1.772  0.020  1.772
 FKE  N1   S1   single    1.650  0.020  1.650
 FKE  O2   S1   double    1.455  0.020  1.455
 FKE  S1   O1   double    1.456  0.020  1.456
 FKE  C2   H1   single    0.930  0.020  1.080
 FKE  C3   H2   single    0.930  0.020  1.080
 FKE  C5   H3   single    0.930  0.020  1.080
 FKE  C6   H4   single    0.930  0.020  1.080
 FKE  C8   H5   single    0.970  0.020  1.090
 FKE  C8   H6   single    0.970  0.020  1.090
 FKE  C9   H7   single    0.970  0.020  1.090
 FKE  C9   H8   single    0.970  0.020  1.090
 FKE  C10  H9   single    0.970  0.020  1.090
 FKE  C11  H10  single    0.970  0.020  1.090
 FKE  C11  H11  single    0.970  0.020  1.090
 FKE  C12  H12  single    0.970  0.020  1.090
 FKE  C12  H13  single    0.970  0.020  1.090
 FKE  C14  H14  single    0.930  0.020  1.080
 FKE  C15  H15  single    0.930  0.020  1.080
 FKE  C16  H16  single    0.930  0.020  1.080
 FKE  C17  H17  single    0.930  0.020  1.080
 FKE  C18  H18  single    0.930  0.020  1.080
 FKE  N1   H19  single    0.890  0.020  1.040
 FKE  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
 FKE  S1   C1   C6   119.91  3.000
 FKE  S1   C1   C2   118.70  3.000
 FKE  C6   C1   C2   121.40  3.000
 FKE  H1   C2   C3   119.78  3.000
 FKE  H1   C2   C1   121.16  3.000
 FKE  C3   C2   C1   119.06  3.000
 FKE  H2   C3   C4   120.38  3.000
 FKE  H2   C3   C2   119.30  3.000
 FKE  C4   C3   C2   120.32  3.000
 FKE  C7   C4   C5   118.90  3.000
 FKE  C5   C4   C3   119.83  3.000
 FKE  C7   C4   C3   121.04  3.000
 FKE  H3   C5   C6   119.34  3.000
 FKE  H3   C5   C4   120.32  3.000
 FKE  C6   C5   C4   120.33  3.000
 FKE  H4   C6   C5   119.83  3.000
 FKE  H4   C6   C1   121.13  3.000
 FKE  C5   C6   C1   119.04  3.000
 FKE  N2   C7   O3   123.84  3.000
 FKE  N2   C7   C4   117.68  3.000
 FKE  O3   C7   C4   118.44  3.000
 FKE  H6   C8   H5   107.04  3.000
 FKE  H6   C8   N2   108.39  3.000
 FKE  H5   C8   N2   110.92  3.000
 FKE  H6   C8   C9   110.15  3.000
 FKE  H5   C8   C9   109.84  3.000
 FKE  N2   C8   C9   110.43  3.000
 FKE  H8   C9   H7   107.02  3.000
 FKE  H8   C9   C10  110.13  3.000
 FKE  H7   C9   C10  110.17  3.000
 FKE  H8   C9   C8   108.93  3.000
 FKE  H7   C9   C8   108.92  3.000
 FKE  C10  C9   C8   111.55  3.000
 FKE  H9   C10  C13  107.54  3.000
 FKE  H9   C10  C11  107.27  3.000
 FKE  C13  C10  C11  112.56  3.000
 FKE  H9   C10  C9   107.52  3.000
 FKE  C11  C10  C9   109.77  3.000
 FKE  C13  C10  C9   111.93  3.000
 FKE  H11  C11  H10  107.01  3.000
 FKE  H11  C11  C12  109.30  3.000
 FKE  H10  C11  C12  109.16  3.000
 FKE  H11  C11  C10  110.47  3.000
 FKE  H10  C11  C10  110.26  3.000
 FKE  C12  C11  C10  110.57  3.000
 FKE  H13  C12  H12  107.39  3.000
 FKE  H13  C12  N2   109.66  3.000
 FKE  H12  C12  N2   107.61  3.000
 FKE  H13  C12  C11  111.24  3.000
 FKE  H12  C12  C11  109.79  3.000
 FKE  N2   C12  C11  111.01  3.000
 FKE  C18  C13  C14  118.27  3.000
 FKE  C18  C13  C10  120.56  3.000
 FKE  C14  C13  C10  121.17  3.000
 FKE  H14  C14  C15  119.14  3.000
 FKE  H14  C14  C13  119.95  3.000
 FKE  C15  C14  C13  120.91  3.000
 FKE  H15  C15  C16  120.06  3.000
 FKE  H15  C15  C14  119.71  3.000
 FKE  C16  C15  C14  120.23  3.000
 FKE  H16  C16  C17  120.30  3.000
 FKE  H16  C16  C15  120.27  3.000
 FKE  C17  C16  C15  119.44  3.000
 FKE  H17  C17  C18  119.80  3.000
 FKE  H17  C17  C16  120.11  3.000
 FKE  C18  C17  C16  120.09  3.000
 FKE  H18  C18  C17  119.51  3.000
 FKE  H18  C18  C13  119.42  3.000
 FKE  C17  C18  C13  121.06  3.000
 FKE  N1   S1   O2   105.86  3.000
 FKE  O2   S1   O1   118.54  3.000
 FKE  N1   S1   O1   112.83  3.000
 FKE  O1   S1   C1   107.79  3.000
 FKE  O2   S1   C1   109.40  3.000
 FKE  N1   S1   C1   101.00  3.000
 FKE  C12  N2   C8   112.94  3.000
 FKE  C12  N2   C7   120.12  3.000
 FKE  C8   N2   C7   124.76  3.000
 FKE  H20  N1   H19  110.55  3.000
 FKE  H20  N1   S1   111.74  3.000
 FKE  H19  N1   S1   113.01  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
 FKE  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 FKE  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 FKE  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 FKE  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 FKE  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 FKE  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 FKE  CONST_07  C16  C15  C14  C13    0.00   0.0  0
 FKE  CONST_08  C16  C17  C18  C13    0.00   0.0  0
 FKE  CONST_09  C17  C16  C15  C14    0.00   0.0  0
 FKE  CONST_10  C17  C18  C13  C14    0.00   0.0  0
 FKE  CONST_11  C18  C13  C14  C15    0.00   0.0  0
 FKE  CONST_12  C18  C17  C16  C15    0.00   0.0  0
 FKE  CONST_13  C15  C14  C13  C10  180.00   0.0  0
 FKE  CONST_14  C17  C18  C13  C10  180.00   0.0  0
 FKE  CONST_15  C7   C4   C3   C2   180.00   0.0  0
 FKE  CONST_16  S1   C1   C2   C3   180.00   0.0  0
 FKE  CONST_17  S1   C1   C6   C5   180.00   0.0  0
 FKE  CONST_18  C7   C4   C5   C6   180.00   0.0  0
 FKE  CONST_20  C12  N2   C7   C4   180.00   0.0  0
 FKE  CONST_21  H3   C5   C6   C1   180.00   0.0  0
 FKE  CONST_22  H2   C3   C2   C1   180.00   0.0  0
 FKE  CONST_23  H4   C6   C1   C2   180.00   0.0  0
 FKE  CONST_24  H1   C2   C3   C4   180.00   0.0  0
 FKE  CONST_25  H14  C14  C13  C10    0.00   0.0  0
 FKE  CONST_26  H18  C18  C13  C10    0.00   0.0  0
 FKE  CONST_27  H15  C15  C14  C13  180.00   0.0  0
 FKE  CONST_28  H17  C17  C18  C13  180.00   0.0  0
 FKE  CONST_29  H16  C16  C15  C14  180.00   0.0  0
 FKE  CONST_31  O3   C7   N2   C12    0.00   0.0  0
 FKE  Var_01    C11  C12  N2   C8    59.12  30.0  1
 FKE  Var_02    C12  N2   C8   C9   -58.15  30.0  1
 FKE  Var_03    N2   C8   C9   C10   55.16  30.0  1
 FKE  Var_04    N2   C12  C11  C10  -56.18  30.0  1
 FKE  Var_05    N2   C7   C4   C3    58.50  30.0  2
 FKE  Var_06    N1   S1   C1   C2    74.89  30.0  2
 FKE  Var_07    H19  N1   S1   C1    77.36  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
 FKE  chir_01  C10  C9  C13  C11  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
 FKE  plan-1  C1   0.020
 FKE  plan-1  C2   0.020
 FKE  plan-1  C3   0.020
 FKE  plan-1  C4   0.020
 FKE  plan-1  C5   0.020
 FKE  plan-1  C6   0.020
 FKE  plan-1  C7   0.020
 FKE  plan-1  S1   0.020
 FKE  plan-1  H1   0.020
 FKE  plan-1  H2   0.020
 FKE  plan-1  H3   0.020
 FKE  plan-1  H4   0.020
 FKE  plan-2  C10  0.020
 FKE  plan-2  C13  0.020
 FKE  plan-2  C14  0.020
 FKE  plan-2  C15  0.020
 FKE  plan-2  C16  0.020
 FKE  plan-2  C17  0.020
 FKE  plan-2  C18  0.020
 FKE  plan-2  H14  0.020
 FKE  plan-2  H15  0.020
 FKE  plan-2  H16  0.020
 FKE  plan-2  H17  0.020
 FKE  plan-2  H18  0.020
 FKE  plan-3  C4   0.020
 FKE  plan-3  C7   0.020
 FKE  plan-3  C8   0.020
 FKE  plan-3  C12  0.020
 FKE  plan-3  O3   0.020
 FKE  plan-3  N2   0.020

