# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 15:23:41 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)Cc3ccc(F)cc3
#
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
 FKK  FKK  4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide  ligand  46  26  .  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_FKK
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
 FKK  C1   C  CR6   0  -0.205  -4.7110   0.0158  -0.0114
 FKK  N2   N  NT    0  -0.448   0.2342  -0.7796  -0.7365
 FKK  C2   C  CR16  0  -0.206  -4.0253   0.2251  -1.2013
 FKK  O2   O  OS    0  -0.649  -6.7289   0.5589   1.5599
 FKK  N3   N  NT    0  -0.420   2.5497   0.5548   0.2235
 FKK  C3   C  CR16  0  -0.242  -2.7389  -0.2659  -1.3302
 FKK  O3   O  O     0  -0.482  -0.6958  -2.8113  -0.3497
 FKK  S1   S  S     0   1.363  -6.3353   0.7009   0.1651
 FKK  O1   O  OS    0  -0.665  -6.3602   2.0299  -0.4276
 FKK  C6   C  CR16  0  -0.228  -4.1395  -0.6848   1.0385
 FKK  C5   C  CR16  0  -0.257  -2.8573  -1.1926   0.8899
 FKK  C4   C  CR6   0  -0.070  -2.1476  -0.9696  -0.2831
 FKK  C7   C  C     0   0.520  -0.7948  -1.5958  -0.4476
 FKK  C11  C  CH2   0  -0.325   0.2357   0.6635  -0.5620
 FKK  C10  C  CH2   0  -0.271   1.2244   1.0581   0.5232
 FKK  C8   C  CH2   0  -0.319   1.5616  -1.3126  -0.9929
 FKK  C9   C  CH2   0  -0.280   2.5290  -0.8906   0.0981
 FKK  C12  C  CH2   0  -0.324   3.5282   1.0094   1.1912
 FKK  C13  C  CR6   0   0.075   4.9392   0.7288   0.7471
 FKK  C14  C  CR16  0  -0.262   5.3615   1.0999  -0.5283
 FKK  C15  C  CR16  0  -0.398   6.6621   0.8686  -0.9482
 FKK  C16  C  CR6   0   0.510   7.5409   0.2564  -0.0728
 FKK  F    F  F     0  -0.318   8.8030   0.0248  -0.4743
 FKK  C17  C  CR16  0  -0.398   7.1611  -0.1264   1.1968
 FKK  C18  C  CR16  0  -0.295   5.8513   0.1130   1.5957
 FKK  N1   N  NC2   0  -0.887  -7.2027  -0.2657  -0.8517
 FKK  H1   H  HCR6  0   0.291  -4.4806   0.7638  -2.0214
 FKK  H3   H  HCR6  0   0.282  -2.1969  -0.0991  -2.2524
 FKK  H4   H  HCR6  0   0.288  -4.6768  -0.8423   1.9632
 FKK  H5   H  HCR6  0   0.278  -2.4078  -1.7477   1.7025
 FKK  H6   H  HCH2  0   0.251   0.5131   1.1377  -1.5074
 FKK  H7   H  HCH2  0   0.277  -0.7526   1.0217  -0.2877
 FKK  H8   H  HCH2  0   0.201   0.8515   0.6926   1.4958
 FKK  H9   H  HCH2  0   0.251   1.2575   2.1483   0.5798
 FKK  H10  H  HCH2  0   0.269   1.5186  -2.3957  -1.0621
 FKK  H11  H  HCH2  0   0.251   1.9062  -0.9255  -1.9563
 FKK  H12  H  HCH2  0   0.252   3.5259  -1.2477  -0.1667
 FKK  H13  H  HCH2  0   0.206   2.2480  -1.3782   1.0475
 FKK  H14  H  HCH2  0   0.254   3.3999   2.0897   1.3108
 FKK  H15  H  HCH2  0   0.218   3.3608   0.5691   2.1884
 FKK  H16  H  HCR6  0   0.257   4.6614   1.5702  -1.2071
 FKK  H17  H  HCR6  0   0.277   6.9875   1.1604  -1.9382
 FKK  H18  H  HCR6  0   0.277   7.8662  -0.6086   1.8613
 FKK  H19  H  HCR6  0   0.261   5.5416  -0.1930   2.5876
 FKK  H20  H  HNC2  0   0.418  -7.3861  -1.1850  -0.4628
 FKK  H21  H  HNC2  0   0.421  -8.0714   0.1776  -1.1355

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
 FKK  C9   C8   single    1.518  0.020  1.518
 FKK  C9   N3   single    1.451  0.020  1.451
 FKK  C12  N3   single    1.449  0.020  1.449
 FKK  C12  C13  single    1.506  0.020  1.506
 FKK  C8   N2   single    1.453  0.020  1.453
 FKK  N3   C10  single    1.449  0.020  1.449
 FKK  C13  C14  aromatic  1.394  0.020  1.394
 FKK  C13  C18  aromatic  1.390  0.020  1.390
 FKK  C14  C15  aromatic  1.386  0.020  1.386
 FKK  O3   C7   double    1.223  0.020  1.223
 FKK  C18  C17  aromatic  1.390  0.020  1.390
 FKK  N2   C7   single    1.345  0.020  1.345
 FKK  N2   C11  single    1.454  0.020  1.454
 FKK  C10  C11  single    1.520  0.020  1.520
 FKK  C7   C4   single    1.500  0.020  1.500
 FKK  C15  C16  aromatic  1.383  0.020  1.383
 FKK  C17  C16  aromatic  1.379  0.020  1.379
 FKK  C16  F    single    1.345  0.020  1.345
 FKK  C4   C5   aromatic  1.389  0.020  1.389
 FKK  C4   C3   aromatic  1.393  0.020  1.393
 FKK  C5   C6   aromatic  1.387  0.020  1.387
 FKK  C3   C2   aromatic  1.383  0.020  1.383
 FKK  C6   C1   aromatic  1.386  0.020  1.386
 FKK  C2   C1   aromatic  1.389  0.020  1.389
 FKK  C1   S1   single    1.772  0.020  1.772
 FKK  N1   S1   single    1.649  0.020  1.649
 FKK  S1   O1   double    1.455  0.020  1.455
 FKK  S1   O2   double    1.456  0.020  1.456
 FKK  C2   H1   single    0.930  0.020  1.080
 FKK  C3   H3   single    0.930  0.020  1.080
 FKK  C6   H4   single    0.930  0.020  1.080
 FKK  C5   H5   single    0.930  0.020  1.080
 FKK  C11  H6   single    0.970  0.020  1.090
 FKK  C11  H7   single    0.970  0.020  1.090
 FKK  C10  H8   single    0.970  0.020  1.090
 FKK  C10  H9   single    0.970  0.020  1.090
 FKK  C8   H10  single    0.970  0.020  1.090
 FKK  C8   H11  single    0.970  0.020  1.090
 FKK  C9   H12  single    0.970  0.020  1.090
 FKK  C9   H13  single    0.970  0.020  1.090
 FKK  C12  H14  single    0.970  0.020  1.090
 FKK  C12  H15  single    0.970  0.020  1.090
 FKK  C14  H16  single    0.930  0.020  1.080
 FKK  C15  H17  single    0.930  0.020  1.080
 FKK  C17  H18  single    0.930  0.020  1.080
 FKK  C18  H19  single    0.930  0.020  1.080
 FKK  N1   H20  single    0.890  0.020  1.040
 FKK  N1   H21  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
 FKK  C6   C1   S1   119.88  3.000
 FKK  S1   C1   C2   118.66  3.000
 FKK  C6   C1   C2   121.44  3.000
 FKK  C8   N2   C11  112.60  3.000
 FKK  C11  N2   C7   125.28  3.000
 FKK  C8   N2   C7   120.95  3.000
 FKK  H1   C2   C3   119.84  3.000
 FKK  H1   C2   C1   121.11  3.000
 FKK  C3   C2   C1   119.05  3.000
 FKK  C12  N3   C9   112.32  3.000
 FKK  C12  N3   C10  111.74  3.000
 FKK  C9   N3   C10  110.54  3.000
 FKK  H3   C3   C4   120.37  3.000
 FKK  H3   C3   C2   119.37  3.000
 FKK  C4   C3   C2   120.26  3.000
 FKK  N1   S1   O1   105.97  3.000
 FKK  O1   S1   O2   118.33  3.000
 FKK  N1   S1   O2   113.03  3.000
 FKK  O2   S1   C1   107.79  3.000
 FKK  O1   S1   C1   109.16  3.000
 FKK  N1   S1   C1   101.19  3.000
 FKK  H4   C6   C5   119.85  3.000
 FKK  H4   C6   C1   121.12  3.000
 FKK  C5   C6   C1   119.03  3.000
 FKK  H5   C5   C4   120.29  3.000
 FKK  H5   C5   C6   119.43  3.000
 FKK  C4   C5   C6   120.27  3.000
 FKK  C7   C4   C5   119.11  3.000
 FKK  C5   C4   C3   119.93  3.000
 FKK  C7   C4   C3   120.74  3.000
 FKK  C4   C7   O3   118.62  3.000
 FKK  C4   C7   N2   117.41  3.000
 FKK  O3   C7   N2   123.94  3.000
 FKK  H7   C11  H6   107.82  3.000
 FKK  H7   C11  C10  109.01  3.000
 FKK  H6   C11  C10  109.85  3.000
 FKK  H7   C11  N2   110.90  3.000
 FKK  H6   C11  N2   109.09  3.000
 FKK  C10  C11  N2   110.12  3.000
 FKK  H9   C10  H8   107.17  3.000
 FKK  H9   C10  C11  108.41  3.000
 FKK  H8   C10  C11  108.86  3.000
 FKK  H9   C10  N3   109.25  3.000
 FKK  H8   C10  N3   112.10  3.000
 FKK  C11  C10  N3   110.92  3.000
 FKK  H11  C8   H10  108.01  3.000
 FKK  H11  C8   C9   109.50  3.000
 FKK  H10  C8   C9   110.38  3.000
 FKK  H11  C8   N2   108.26  3.000
 FKK  H10  C8   N2   109.93  3.000
 FKK  C9   C8   N2   110.69  3.000
 FKK  H13  C9   H12  107.26  3.000
 FKK  H13  C9   C8   109.46  3.000
 FKK  H12  C9   C8   108.46  3.000
 FKK  H13  C9   N3   111.68  3.000
 FKK  H12  C9   N3   109.50  3.000
 FKK  C8   C9   N3   110.37  3.000
 FKK  H15  C12  H14  106.11  3.000
 FKK  H15  C12  C13  109.54  3.000
 FKK  H14  C12  C13  109.03  3.000
 FKK  H15  C12  N3   112.09  3.000
 FKK  H14  C12  N3   107.67  3.000
 FKK  C13  C12  N3   112.16  3.000
 FKK  C18  C13  C14  118.54  3.000
 FKK  C18  C13  C12  121.17  3.000
 FKK  C14  C13  C12  120.28  3.000
 FKK  H16  C14  C15  119.29  3.000
 FKK  H16  C14  C13  119.57  3.000
 FKK  C15  C14  C13  121.14  3.000
 FKK  H17  C15  C16  120.48  3.000
 FKK  H17  C15  C14  120.95  3.000
 FKK  C16  C15  C14  118.57  3.000
 FKK  C17  C16  F    119.04  3.000
 FKK  F    C16  C15  118.92  3.000
 FKK  C17  C16  C15  122.03  3.000
 FKK  H18  C17  C18  120.96  3.000
 FKK  H18  C17  C16  120.63  3.000
 FKK  C18  C17  C16  118.41  3.000
 FKK  H19  C18  C17  118.92  3.000
 FKK  H19  C18  C13  119.78  3.000
 FKK  C17  C18  C13  121.30  3.000
 FKK  H21  N1   H20  110.36  3.000
 FKK  H21  N1   S1   111.49  3.000
 FKK  H20  N1   S1   112.93  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
 FKK  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 FKK  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 FKK  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FKK  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 FKK  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 FKK  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 FKK  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 FKK  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 FKK  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 FKK  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 FKK  CONST_11  C18  C13  C14  C15     0.00   0.0  0
 FKK  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 FKK  CONST_13  C7   C4   C3   C2    180.00   0.0  0
 FKK  CONST_14  S1   C1   C2   C3    180.00   0.0  0
 FKK  CONST_15  C5   C6   C1   S1    180.00   0.0  0
 FKK  CONST_16  C7   C4   C5   C6    180.00   0.0  0
 FKK  CONST_17  C15  C14  C13  C12   180.00   0.0  0
 FKK  CONST_18  C17  C18  C13  C12   180.00   0.0  0
 FKK  CONST_19  F    C16  C15  C14   180.00   0.0  0
 FKK  CONST_20  C18  C17  C16  F     180.00   0.0  0
 FKK  CONST_21  C8   N2   C7   C4    180.00   0.0  0
 FKK  CONST_23  H5   C5   C6   C1    180.00   0.0  0
 FKK  CONST_24  H3   C3   C2   C1    180.00   0.0  0
 FKK  CONST_25  H4   C6   C1   C2    180.00   0.0  0
 FKK  CONST_26  H1   C2   C1   C6    180.00   0.0  0
 FKK  CONST_27  H17  C15  C14  C13   180.00   0.0  0
 FKK  CONST_28  H18  C17  C18  C13   180.00   0.0  0
 FKK  CONST_29  H19  C18  C13  C14   180.00   0.0  0
 FKK  CONST_30  H16  C14  C15  C16   180.00   0.0  0
 FKK  CONST_31  C8   N2   C7   O3      0.00   0.0  0
 FKK  Var_01    N3   C9   C8   N2    -55.99  30.0  1
 FKK  Var_02    N3   C10  C11  N2     55.91  30.0  1
 FKK  Var_03    C9   C8   N2   C11    54.73  30.0  1
 FKK  Var_04    C9   N3   C10  C11   -58.67  30.0  1
 FKK  Var_05    C8   C9   N3   C10    58.41  30.0  1
 FKK  Var_06    C8   N2   C11  C10   -54.36  30.0  1
 FKK  Var_07    C5   C4   C7   N2   -125.09  30.0  2
 FKK  Var_08    C14  C13  C12  N3     50.09  30.0  2
 FKK  Var_09    C13  C12  N3   C10  -168.57  30.0  2
 FKK  Var_10    N1   S1   C1   C2     71.49  30.0  2
 FKK  Var_11    H20  N1   S1   C1     75.77  30.0  3

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
 FKK  plan-1  C1   0.020
 FKK  plan-1  C2   0.020
 FKK  plan-1  C3   0.020
 FKK  plan-1  S1   0.020
 FKK  plan-1  C6   0.020
 FKK  plan-1  C5   0.020
 FKK  plan-1  C4   0.020
 FKK  plan-1  C7   0.020
 FKK  plan-1  H1   0.020
 FKK  plan-1  H3   0.020
 FKK  plan-1  H4   0.020
 FKK  plan-1  H5   0.020
 FKK  plan-2  C12  0.020
 FKK  plan-2  C13  0.020
 FKK  plan-2  C14  0.020
 FKK  plan-2  C15  0.020
 FKK  plan-2  C16  0.020
 FKK  plan-2  F    0.020
 FKK  plan-2  C17  0.020
 FKK  plan-2  C18  0.020
 FKK  plan-2  H16  0.020
 FKK  plan-2  H17  0.020
 FKK  plan-2  H18  0.020
 FKK  plan-2  H19  0.020
 FKK  plan-3  N2   0.020
 FKK  plan-3  O3   0.020
 FKK  plan-3  C4   0.020
 FKK  plan-3  C7   0.020
 FKK  plan-3  C11  0.020
 FKK  plan-3  C8   0.020

