# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:44:04 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1
#
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
 FWJ  FWJ  2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one  ligand  49  29  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FWJ
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
 FWJ  C10  C  CH2   0  -0.324   0.8239  -0.6553  -1.4144
 FWJ  N12  N  N     0  -0.614  -0.9099   0.5363  -0.1920
 FWJ  C13  C  CH2   0  -0.280  -0.0673   0.6256   0.9995
 FWJ  C20  C  CR16  0  -0.400  -5.5709   1.1139   0.0045
 FWJ  C21  C  CR16  0  -0.071  -6.9363   1.1324   0.0727
 FWJ  C24  C  CR66  0  -0.012  -5.6978  -1.2874   0.1291
 FWJ  C26  C  CR16  0  -0.252  -3.7558  -2.7088   0.0995
 FWJ  C28  C  CR16  0  -0.290   6.1438  -0.9481   0.6625
 FWJ  C02  C  CR6   0   0.509   7.9622   0.4798   0.1009
 FWJ  C03  C  CR16  0  -0.399   7.1217   1.5749   0.0450
 FWJ  C04  C  CR16  0  -0.283   5.7721   1.3867   0.3043
 FWJ  C05  C  CR6   0   0.164   5.2651   0.1288   0.6152
 FWJ  C06  C  CH2   0  -0.719   3.8037  -0.0607   0.8892
 FWJ  O08  O  O     0  -0.482   3.5495  -0.2192  -1.4845
 FWJ  N09  N  NT    0  -0.463   1.6844  -0.5200  -0.2563
 FWJ  C11  C  CH2   0  -0.287  -0.1869   0.4772  -1.4631
 FWJ  C14  C  CH2   0  -0.330   0.9404  -0.5121   0.9860
 FWJ  S15  S  S     0   1.409  -2.4368   1.1240  -0.1552
 FWJ  O16  O  OS    0  -0.648  -2.6217   1.8916   1.0676
 FWJ  O17  O  OS    0  -0.648  -2.7309   1.7584  -1.4317
 FWJ  C18  C  CR6   0  -0.232  -3.4838  -0.3116  -0.0316
 FWJ  C19  C  CR66  0   0.264  -4.8939  -0.1265   0.0311
 FWJ  N22  N  N     0  -0.401  -7.7065   0.0280   0.1664
 FWJ  C23  C  CR16  0  -0.078  -7.1016  -1.1265   0.1930
 FWJ  C25  C  CR16  0  -0.283  -5.1118  -2.5715   0.1631
 FWJ  C27  C  CR16  0  -0.222  -2.9388  -1.5658   0.0013
 FWJ  C29  C  CR16  0  -0.397   7.4986  -0.7843   0.4066
 FWJ  H1   H  HCH2  0   0.284   1.4185  -0.6474  -2.3235
 FWJ  H2   H  HCH2  0   0.259   0.3033  -1.6165  -1.3627
 FWJ  H3   H  HCH2  0   0.257   0.4568   1.5865   1.0233
 FWJ  H4   H  HCH2  0   0.283  -0.6743   0.5468   1.8986
 FWJ  H5   H  HCR6  0   0.271  -5.0464   2.0546  -0.0683
 FWJ  H6   H  HCR6  0   0.275  -7.4631   2.0787   0.0522
 FWJ  H7   H  HCR6  0   0.280  -3.2952  -3.6864   0.1243
 FWJ  H8   H  HCR6  0   0.261   5.7724  -1.9354   0.9083
 FWJ  H9   H  HCR6  0   0.278   7.5112   2.5557  -0.1935
 FWJ  H10  H  HCR6  0   0.260   5.1065   2.2404   0.2676
 FWJ  H11  H  HCH2  0   0.298   3.6547  -0.9103   1.5600
 FWJ  H12  H  HCH2  0   0.295   3.4070   0.8122   1.4152
 FWJ  H13  H  HCH2  0   0.259   0.3228   1.4269  -1.6537
 FWJ  H14  H  HCH2  0   0.282  -0.8794   0.2965  -2.2823
 FWJ  H15  H  HCH2  0   0.295   1.5961  -0.4103   1.8454
 FWJ  H16  H  HCH2  0   0.264   0.4203  -1.4689   1.0916
 FWJ  H17  H  HCR6  0   0.277  -7.7229  -2.0141   0.2695
 FWJ  H18  H  HCR6  0   0.277  -5.7535  -3.4403   0.2412
 FWJ  H19  H  HCR6  0   0.279  -1.8667  -1.6926  -0.0467
 FWJ  H20  H  HCR6  0   0.278   8.1795  -1.6242   0.4485
 FWJ  C07  C  C     0   0.576   3.0076  -0.2706  -0.3922
 FWJ  F01  F  F     0  -0.318   9.2730   0.6523  -0.1431

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
 FWJ  O16  S15  double    1.456  0.020  1.456
 FWJ  O17  S15  double    1.455  0.020  1.455
 FWJ  S15  N12  single    1.637  0.020  1.637
 FWJ  S15  C18  single    1.781  0.020  1.781
 FWJ  C10  C11  single    1.519  0.020  1.519
 FWJ  C10  N09  single    1.449  0.020  1.449
 FWJ  N12  C11  single    1.464  0.020  1.464
 FWJ  N12  C13  single    1.462  0.020  1.462
 FWJ  C27  C18  aromatic  1.368  0.020  1.368
 FWJ  C27  C26  aromatic  1.408  0.020  1.408
 FWJ  C14  N09  single    1.448  0.020  1.448
 FWJ  C14  C13  single    1.520  0.020  1.520
 FWJ  C18  C19  aromatic  1.424  0.020  1.424
 FWJ  N09  C07  single    1.353  0.020  1.353
 FWJ  C26  C25  aromatic  1.364  0.020  1.364
 FWJ  C07  O08  double    1.220  0.020  1.220
 FWJ  C07  C06  single    1.523  0.020  1.523
 FWJ  C19  C20  aromatic  1.413  0.020  1.413
 FWJ  C19  C24  aromatic  1.415  0.020  1.415
 FWJ  C20  C21  aromatic  1.367  0.020  1.367
 FWJ  C06  C05  single    1.499  0.020  1.499
 FWJ  C25  C24  aromatic  1.412  0.020  1.412
 FWJ  C24  C23  aromatic  1.414  0.020  1.414
 FWJ  C21  N22  aromatic  1.350  0.020  1.350
 FWJ  C23  N22  aromatic  1.304  0.020  1.304
 FWJ  C05  C04  aromatic  1.391  0.020  1.391
 FWJ  C05  C28  aromatic  1.391  0.020  1.391
 FWJ  C04  C03  aromatic  1.387  0.020  1.387
 FWJ  C28  C29  aromatic  1.388  0.020  1.388
 FWJ  C03  C02  aromatic  1.382  0.020  1.382
 FWJ  C29  C02  aromatic  1.381  0.020  1.381
 FWJ  C02  F01  single    1.344  0.020  1.344
 FWJ  C10  H1   single    0.970  0.020  1.090
 FWJ  C10  H2   single    0.970  0.020  1.090
 FWJ  C13  H3   single    0.970  0.020  1.090
 FWJ  C13  H4   single    0.970  0.020  1.090
 FWJ  C20  H5   single    0.930  0.020  1.080
 FWJ  C21  H6   single    0.930  0.020  1.080
 FWJ  C26  H7   single    0.930  0.020  1.080
 FWJ  C28  H8   single    0.930  0.020  1.080
 FWJ  C03  H9   single    0.930  0.020  1.080
 FWJ  C04  H10  single    0.930  0.020  1.080
 FWJ  C06  H11  single    0.970  0.020  1.090
 FWJ  C06  H12  single    0.970  0.020  1.090
 FWJ  C11  H13  single    0.970  0.020  1.090
 FWJ  C11  H14  single    0.970  0.020  1.090
 FWJ  C14  H15  single    0.970  0.020  1.090
 FWJ  C14  H16  single    0.970  0.020  1.090
 FWJ  C23  H17  single    0.930  0.020  1.080
 FWJ  C25  H18  single    0.930  0.020  1.080
 FWJ  C27  H19  single    0.930  0.020  1.080
 FWJ  C29  H20  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
 FWJ  H2   C10  H1   107.83  3.000
 FWJ  H2   C10  C11  109.87  3.000
 FWJ  H1   C10  C11  109.39  3.000
 FWJ  H2   C10  N09  109.07  3.000
 FWJ  H1   C10  N09  110.07  3.000
 FWJ  C11  C10  N09  110.56  3.000
 FWJ  S15  N12  C11  119.67  3.000
 FWJ  C11  N12  C13  115.19  3.000
 FWJ  S15  N12  C13  119.83  3.000
 FWJ  H4   C13  H3   108.23  3.000
 FWJ  H4   C13  C14  108.86  3.000
 FWJ  H3   C13  C14  109.86  3.000
 FWJ  H4   C13  N12  110.34  3.000
 FWJ  H3   C13  N12  110.31  3.000
 FWJ  C14  C13  N12  109.22  3.000
 FWJ  H5   C20  C19  122.22  3.000
 FWJ  H5   C20  C21  118.48  3.000
 FWJ  C19  C20  C21  119.30  3.000
 FWJ  H6   C21  N22  116.02  3.000
 FWJ  H6   C21  C20  119.77  3.000
 FWJ  N22  C21  C20  124.21  3.000
 FWJ  C25  C24  C23  120.95  3.000
 FWJ  C23  C24  C19  118.26  3.000
 FWJ  C25  C24  C19  120.79  3.000
 FWJ  H7   C26  C27  119.23  3.000
 FWJ  H7   C26  C25  120.89  3.000
 FWJ  C27  C26  C25  119.87  3.000
 FWJ  H8   C28  C29  118.94  3.000
 FWJ  H8   C28  C05  119.79  3.000
 FWJ  C29  C28  C05  121.26  3.000
 FWJ  C29  C02  C03  122.03  3.000
 FWJ  C29  C02  F01  119.02  3.000
 FWJ  C03  C02  F01  118.95  3.000
 FWJ  H9   C03  C04  120.96  3.000
 FWJ  H9   C03  C02  120.56  3.000
 FWJ  C04  C03  C02  118.48  3.000
 FWJ  H10  C04  C05  119.75  3.000
 FWJ  H10  C04  C03  118.99  3.000
 FWJ  C05  C04  C03  121.26  3.000
 FWJ  C06  C05  C04  120.69  3.000
 FWJ  C04  C05  C28  118.52  3.000
 FWJ  C06  C05  C28  120.79  3.000
 FWJ  H12  C06  H11  106.01  3.000
 FWJ  H12  C06  C07  108.97  3.000
 FWJ  H11  C06  C07  109.76  3.000
 FWJ  H12  C06  C05  109.92  3.000
 FWJ  H11  C06  C05  110.09  3.000
 FWJ  C07  C06  C05  111.92  3.000
 FWJ  C14  N09  C07  125.98  3.000
 FWJ  C07  N09  C10  121.17  3.000
 FWJ  C14  N09  C10  112.40  3.000
 FWJ  H14  C11  H13  108.02  3.000
 FWJ  H14  C11  N12  110.26  3.000
 FWJ  H13  C11  N12  110.26  3.000
 FWJ  H14  C11  C10  108.90  3.000
 FWJ  H13  C11  C10  110.04  3.000
 FWJ  N12  C11  C10  109.33  3.000
 FWJ  H16  C14  H15  107.02  3.000
 FWJ  H16  C14  N09  108.80  3.000
 FWJ  H15  C14  N09  111.67  3.000
 FWJ  H16  C14  C13  109.78  3.000
 FWJ  H15  C14  C13  108.85  3.000
 FWJ  N09  C14  C13  110.63  3.000
 FWJ  C18  S15  O17  107.06  3.000
 FWJ  C18  S15  O16  106.98  3.000
 FWJ  O17  S15  O16  118.77  3.000
 FWJ  C18  S15  N12  105.10  3.000
 FWJ  O17  S15  N12  108.99  3.000
 FWJ  O16  S15  N12  109.07  3.000
 FWJ  C27  C18  C19  120.85  3.000
 FWJ  C19  C18  S15  118.72  3.000
 FWJ  C27  C18  S15  120.43  3.000
 FWJ  C18  C19  C24  117.32  3.000
 FWJ  C24  C19  C20  116.68  3.000
 FWJ  C18  C19  C20  126.00  3.000
 FWJ  C23  N22  C21  117.47  3.000
 FWJ  H17  C23  N22  117.37  3.000
 FWJ  H17  C23  C24  118.56  3.000
 FWJ  N22  C23  C24  124.08  3.000
 FWJ  H18  C25  C26  120.76  3.000
 FWJ  H18  C25  C24  119.05  3.000
 FWJ  C26  C25  C24  120.19  3.000
 FWJ  H19  C27  C18  120.12  3.000
 FWJ  H19  C27  C26  118.91  3.000
 FWJ  C18  C27  C26  120.97  3.000
 FWJ  H20  C29  C02  120.52  3.000
 FWJ  H20  C29  C28  121.02  3.000
 FWJ  C02  C29  C28  118.46  3.000
 FWJ  N09  C07  O08  122.13  3.000
 FWJ  O08  C07  C06  121.00  3.000
 FWJ  N09  C07  C06  116.87  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
 FWJ  CONST_01  C27  C18  C19  C20   180.00   0.0  0
 FWJ  CONST_02  C25  C24  C19  C20   180.00   0.0  0
 FWJ  CONST_03  C23  C24  C19  C20     0.00   0.0  0
 FWJ  CONST_04  C23  N22  C21  C20     0.00   0.0  0
 FWJ  CONST_05  C18  C19  C20  C21   180.00   0.0  0
 FWJ  CONST_06  C24  C19  C20  C21     0.00   0.0  0
 FWJ  CONST_07  C24  C23  N22  C21     0.00   0.0  0
 FWJ  CONST_08  C27  C18  C19  C24     0.00   0.0  0
 FWJ  CONST_09  C27  C26  C25  C24     0.00   0.0  0
 FWJ  CONST_10  C19  C18  C27  C26     0.00   0.0  0
 FWJ  CONST_11  C19  C24  C25  C26     0.00   0.0  0
 FWJ  CONST_12  C23  C24  C25  C26   180.00   0.0  0
 FWJ  CONST_13  C03  C04  C05  C28     0.00   0.0  0
 FWJ  CONST_14  C03  C02  C29  C28     0.00   0.0  0
 FWJ  CONST_15  C05  C04  C03  C02     0.00   0.0  0
 FWJ  CONST_16  C05  C28  C29  C02     0.00   0.0  0
 FWJ  CONST_17  C29  C28  C05  C04     0.00   0.0  0
 FWJ  CONST_18  C29  C02  C03  C04     0.00   0.0  0
 FWJ  CONST_19  C25  C26  C27  C18     0.00   0.0  0
 FWJ  CONST_20  C25  C24  C19  C18     0.00   0.0  0
 FWJ  CONST_21  C23  C24  C19  C18   180.00   0.0  0
 FWJ  CONST_22  N22  C21  C20  C19     0.00   0.0  0
 FWJ  CONST_23  N22  C23  C24  C19     0.00   0.0  0
 FWJ  CONST_24  C25  C24  C23  N22   180.00   0.0  0
 FWJ  CONST_25  S15  C18  C19  C20     0.00   0.0  0
 FWJ  CONST_26  S15  C18  C19  C24   180.00   0.0  0
 FWJ  CONST_27  S15  C18  C27  C26   180.00   0.0  0
 FWJ  CONST_28  F01  C02  C29  C28   180.00   0.0  0
 FWJ  CONST_29  C04  C03  C02  F01   180.00   0.0  0
 FWJ  CONST_30  C06  C05  C04  C03   180.00   0.0  0
 FWJ  CONST_31  C29  C28  C05  C06   180.00   0.0  0
 FWJ  CONST_32  H17  C23  N22  C21   180.00   0.0  0
 FWJ  CONST_33  H5   C20  C19  C24   180.00   0.0  0
 FWJ  CONST_34  H7   C26  C25  C24   180.00   0.0  0
 FWJ  CONST_35  H10  C04  C05  C28   180.00   0.0  0
 FWJ  CONST_36  H8   C28  C29  C02   180.00   0.0  0
 FWJ  CONST_37  H20  C29  C02  C03   180.00   0.0  0
 FWJ  CONST_38  H9   C03  C04  C05   180.00   0.0  0
 FWJ  CONST_39  H19  C27  C18  C19   180.00   0.0  0
 FWJ  CONST_40  H6   C21  C20  C19   180.00   0.0  0
 FWJ  CONST_41  H18  C25  C24  C19   180.00   0.0  0
 FWJ  CONST_42  O08  C07  N09  C10     0.00   0.0  0
 FWJ  CONST_43  C06  C07  N09  C10   180.00   0.0  0
 FWJ  CONST_44  C14  N09  C07  C06     0.00   0.0  0
 FWJ  CONST_45  C14  N09  C07  O08   180.00   0.0  0
 FWJ  Var_01    C13  N12  C11  C10    53.74  30.0  1
 FWJ  Var_02    C13  C14  N09  C10   -58.58  30.0  1
 FWJ  Var_03    N09  C10  C11  N12   -53.88  30.0  1
 FWJ  Var_04    N09  C14  C13  N12    54.00  30.0  1
 FWJ  Var_05    C14  N09  C10  C11    58.50  30.0  1
 FWJ  Var_06    C14  C13  N12  C11   -53.72  30.0  1
 FWJ  Var_07    C27  C18  S15  N12    -0.48  30.0  2
 FWJ  Var_08    C18  S15  N12  C13  -103.94  30.0  2
 FWJ  Var_09    C07  C06  C05  C28   -94.40  30.0  2
 FWJ  Var_10    N09  C07  C06  C05   176.74  30.0  1

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
 FWJ  plan-1  C28  0.020
 FWJ  plan-1  C02  0.020
 FWJ  plan-1  C03  0.020
 FWJ  plan-1  C04  0.020
 FWJ  plan-1  C05  0.020
 FWJ  plan-1  C06  0.020
 FWJ  plan-1  C29  0.020
 FWJ  plan-1  H8   0.020
 FWJ  plan-1  H9   0.020
 FWJ  plan-1  H10  0.020
 FWJ  plan-1  H20  0.020
 FWJ  plan-1  F01  0.020
 FWJ  plan-2  C20  0.020
 FWJ  plan-2  C21  0.020
 FWJ  plan-2  C24  0.020
 FWJ  plan-2  C26  0.020
 FWJ  plan-2  S15  0.020
 FWJ  plan-2  C18  0.020
 FWJ  plan-2  C19  0.020
 FWJ  plan-2  N22  0.020
 FWJ  plan-2  C23  0.020
 FWJ  plan-2  C25  0.020
 FWJ  plan-2  C27  0.020
 FWJ  plan-2  H5   0.020
 FWJ  plan-2  H6   0.020
 FWJ  plan-2  H7   0.020
 FWJ  plan-2  H17  0.020
 FWJ  plan-2  H18  0.020
 FWJ  plan-2  H19  0.020
 FWJ  plan-3  C10  0.020
 FWJ  plan-3  C06  0.020
 FWJ  plan-3  O08  0.020
 FWJ  plan-3  N09  0.020
 FWJ  plan-3  C14  0.020
 FWJ  plan-3  C07  0.020

