# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 04:55:08 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)CCC[S](=O)(=O)Nc1ccc2cnccc2c1
#
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
 O6W  O6W  4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide  ligand  34  21  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O6W
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
 O6W  C20  C  CR16  0  -0.262  -2.2924  -1.1837  -1.3639
 O6W  C22  C  CR16  0  -0.300  -3.2727  -0.3062  -1.7294
 O6W  C24  C  CR66  0  -0.004  -3.8859   0.5262  -0.7683
 O6W  C28  C  CR16  0  -0.079  -5.1018   2.1410   1.0634
 O6W  F01  F  F     0  -0.313   5.4510   0.6125   0.7263
 O6W  C02  C  CT    0   1.002   4.5527   1.5134   0.2985
 O6W  F03  F  F     0  -0.311   4.9123   2.6954   0.8206
 O6W  F04  F  F     0  -0.313   4.7172   1.6132  -1.0302
 O6W  C05  C  CH2   0  -0.644   3.1444   1.1453   0.6766
 O6W  C08  C  CH2   0  -0.464   2.7053  -0.1996   0.1047
 O6W  C11  C  CH2   0  -0.614   1.2681  -0.4803   0.5211
 O6W  S14  S  S     0   1.334   0.6895  -2.0319  -0.1593
 O6W  O15  O  OS    0  -0.648   0.6682  -1.9130  -1.6068
 O6W  O16  O  OS    0  -0.656   1.4150  -3.1258   0.4620
 O6W  C19  C  CR6   0   0.307  -1.8701  -1.2472  -0.0139
 O6W  C25  C  CR16  0  -0.086  -4.9135   1.4402  -1.0959
 O6W  N27  N  N     0  -0.407  -5.5014   2.2166  -0.2269
 O6W  C30  C  CR16  0  -0.378  -4.1228   1.2975   1.5070
 O6W  C32  C  CR66  0   0.220  -3.4766   0.4489   0.5816
 O6W  C33  C  CR16  0  -0.361  -2.4471  -0.4464   0.9385
 O6W  H1   H  HCR6  0   0.278  -1.8542  -1.8464  -2.0952
 O6W  H2   H  HCR6  0   0.269  -3.6006  -0.2586  -2.7604
 O6W  H3   H  HCR6  0   0.267  -5.6098   2.8019   1.7554
 O6W  H4   H  HCH2  0   0.287   3.0792   1.1345   1.7669
 O6W  H5   H  HCH2  0   0.286   2.4830   1.9398   0.3236
 O6W  H6   H  HCH2  0   0.272   2.7740  -0.1861  -0.9836
 O6W  H7   H  HCH2  0   0.272   3.3539  -0.9964   0.4708
 O6W  H8   H  HCH2  0   0.310   1.1666  -0.5550   1.6050
 O6W  H9   H  HCH2  0   0.304   0.5893   0.2969   0.1635
 O6W  H10  H  HNC1  0   0.427  -0.9205  -2.4574   1.3424
 O6W  H11  H  HCR6  0   0.270  -5.2439   1.5097  -2.1288
 O6W  H12  H  HCR6  0   0.271  -3.8451   1.2808   2.5529
 O6W  H13  H  HCR6  0   0.275  -2.1197  -0.4984   1.9702
 O6W  N17  N  NC1   0  -0.810  -0.8860  -2.1903   0.3635

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
 O6W  C25  N27  aromatic  1.305  0.020  1.305
 O6W  C25  C24  aromatic  1.414  0.020  1.414
 O6W  C22  C24  aromatic  1.412  0.020  1.412
 O6W  C22  C20  aromatic  1.366  0.020  1.366
 O6W  N27  C28  aromatic  1.353  0.020  1.353
 O6W  C24  C32  aromatic  1.413  0.020  1.413
 O6W  C20  C19  aromatic  1.416  0.020  1.416
 O6W  C28  C30  aromatic  1.366  0.020  1.366
 O6W  C32  C30  aromatic  1.412  0.020  1.412
 O6W  C32  C33  aromatic  1.410  0.020  1.410
 O6W  C19  C33  aromatic  1.372  0.020  1.372
 O6W  C19  N17  single    1.414  0.020  1.414
 O6W  N17  S14  single    1.667  0.020  1.667
 O6W  O15  S14  double    1.452  0.020  1.452
 O6W  S14  O16  double    1.452  0.020  1.452
 O6W  S14  C11  single    1.790  0.020  1.790
 O6W  C11  C08  single    1.523  0.020  1.523
 O6W  C08  C05  single    1.526  0.020  1.526
 O6W  F03  C02  single    1.341  0.020  1.341
 O6W  C05  C02  single    1.504  0.020  1.504
 O6W  C02  F04  single    1.343  0.020  1.343
 O6W  C02  F01  single    1.342  0.020  1.342
 O6W  C20  H1   single    0.930  0.020  1.080
 O6W  C22  H2   single    0.930  0.020  1.080
 O6W  C28  H3   single    0.930  0.020  1.080
 O6W  C05  H4   single    0.970  0.020  1.090
 O6W  C05  H5   single    0.970  0.020  1.090
 O6W  C08  H6   single    0.970  0.020  1.090
 O6W  C08  H7   single    0.970  0.020  1.090
 O6W  C11  H8   single    0.970  0.020  1.090
 O6W  C11  H9   single    0.970  0.020  1.090
 O6W  N17  H10  single    0.890  0.020  1.040
 O6W  C25  H11  single    0.930  0.020  1.080
 O6W  C30  H12  single    0.930  0.020  1.080
 O6W  C33  H13  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
 O6W  H1   C20  C19  119.81  3.000
 O6W  H1   C20  C22  120.29  3.000
 O6W  C19  C20  C22  119.88  3.000
 O6W  H2   C22  C24  119.39  3.000
 O6W  H2   C22  C20  120.03  3.000
 O6W  C24  C22  C20  120.57  3.000
 O6W  C32  C24  C25  117.87  3.000
 O6W  C32  C24  C22  119.50  3.000
 O6W  C25  C24  C22  122.63  3.000
 O6W  H3   C28  C30  120.35  3.000
 O6W  H3   C28  N27  115.89  3.000
 O6W  C30  C28  N27  123.76  3.000
 O6W  C05  C02  F04  112.44  3.000
 O6W  F04  C02  F03  106.67  3.000
 O6W  C05  C02  F03  111.65  3.000
 O6W  F04  C02  F01  106.46  3.000
 O6W  C05  C02  F01  112.47  3.000
 O6W  F03  C02  F01  106.74  3.000
 O6W  H5   C05  H4   107.08  3.000
 O6W  H5   C05  C08  110.23  3.000
 O6W  H4   C05  C08  110.38  3.000
 O6W  H5   C05  C02  107.92  3.000
 O6W  H4   C05  C02  108.01  3.000
 O6W  C08  C05  C02  113.01  3.000
 O6W  H7   C08  H6   107.85  3.000
 O6W  H7   C08  C11  109.56  3.000
 O6W  H6   C08  C11  109.55  3.000
 O6W  H7   C08  C05  110.30  3.000
 O6W  H6   C08  C05  110.18  3.000
 O6W  C11  C08  C05  109.37  3.000
 O6W  H9   C11  H8   108.43  3.000
 O6W  H9   C11  S14  106.95  3.000
 O6W  H8   C11  S14  106.75  3.000
 O6W  H9   C11  C08  111.47  3.000
 O6W  H8   C11  C08  111.84  3.000
 O6W  S14  C11  C08  111.16  3.000
 O6W  N17  S14  O16  105.45  3.000
 O6W  O16  S14  O15  119.69  3.000
 O6W  N17  S14  O15  107.84  3.000
 O6W  O16  S14  C11  109.19  3.000
 O6W  O15  S14  C11  108.21  3.000
 O6W  N17  S14  C11  105.58  3.000
 O6W  C33  C19  N17  119.79  3.000
 O6W  N17  C19  C20  119.46  3.000
 O6W  C33  C19  C20  120.69  3.000
 O6W  H11  C25  N27  117.25  3.000
 O6W  H11  C25  C24  118.85  3.000
 O6W  N27  C25  C24  123.90  3.000
 O6W  C25  N27  C28  117.95  3.000
 O6W  H12  C30  C32  120.44  3.000
 O6W  H12  C30  C28  120.47  3.000
 O6W  C32  C30  C28  119.09  3.000
 O6W  C33  C32  C30  123.35  3.000
 O6W  C33  C32  C24  119.21  3.000
 O6W  C30  C32  C24  117.43  3.000
 O6W  H13  C33  C32  119.47  3.000
 O6W  H13  C33  C19  120.39  3.000
 O6W  C32  C33  C19  120.14  3.000
 O6W  H10  N17  C19  114.14  3.000
 O6W  H10  N17  S14  111.06  3.000
 O6W  C19  N17  S14  120.69  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
 O6W  CONST_01  C25  C24  C22  C20   180.00   0.0  0
 O6W  CONST_02  C32  C24  C22  C20     0.00   0.0  0
 O6W  CONST_03  C32  C33  C19  C20     0.00   0.0  0
 O6W  CONST_04  N27  C25  C24  C22   180.00   0.0  0
 O6W  CONST_05  C30  C32  C24  C22   180.00   0.0  0
 O6W  CONST_06  C33  C32  C24  C22     0.00   0.0  0
 O6W  CONST_07  C33  C19  C20  C22     0.00   0.0  0
 O6W  CONST_08  C28  N27  C25  C24     0.00   0.0  0
 O6W  CONST_09  C19  C20  C22  C24     0.00   0.0  0
 O6W  CONST_10  C28  C30  C32  C24     0.00   0.0  0
 O6W  CONST_11  C19  C33  C32  C24     0.00   0.0  0
 O6W  CONST_12  C33  C32  C30  C28   180.00   0.0  0
 O6W  CONST_13  C30  C32  C33  C19   180.00   0.0  0
 O6W  CONST_14  C30  C28  N27  C25     0.00   0.0  0
 O6W  CONST_15  C30  C32  C24  C25     0.00   0.0  0
 O6W  CONST_16  C33  C32  C24  C25   180.00   0.0  0
 O6W  CONST_17  C32  C24  C25  N27     0.00   0.0  0
 O6W  CONST_18  C32  C30  C28  N27     0.00   0.0  0
 O6W  CONST_19  N17  C19  C20  C22   180.00   0.0  0
 O6W  CONST_20  C32  C33  C19  N17   180.00   0.0  0
 O6W  CONST_21  H13  C33  C19  C20   180.00   0.0  0
 O6W  CONST_22  H11  C25  C24  C22     0.00   0.0  0
 O6W  CONST_23  H1   C20  C22  C24   180.00   0.0  0
 O6W  CONST_24  H12  C30  C32  C24   180.00   0.0  0
 O6W  CONST_25  H2   C22  C20  C19   180.00   0.0  0
 O6W  CONST_26  H3   C28  N27  C25   180.00   0.0  0
 O6W  Var_01    C19  N17  S14  C11    62.01  30.0  1
 O6W  Var_02    C08  C05  C02  F01   -59.71  30.0  3
 O6W  Var_03    C11  C08  C05  C02  -179.26  30.0  1
 O6W  Var_04    S14  C11  C08  C05   178.60  30.0  1
 O6W  Var_05    N17  S14  C11  C08  -179.37  30.0  2

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
 O6W  plan-1  C20  0.020
 O6W  plan-1  C22  0.020
 O6W  plan-1  C24  0.020
 O6W  plan-1  C28  0.020
 O6W  plan-1  C19  0.020
 O6W  plan-1  C25  0.020
 O6W  plan-1  N27  0.020
 O6W  plan-1  C30  0.020
 O6W  plan-1  C32  0.020
 O6W  plan-1  C33  0.020
 O6W  plan-1  H1   0.020
 O6W  plan-1  H2   0.020
 O6W  plan-1  H3   0.020
 O6W  plan-1  H11  0.020
 O6W  plan-1  H12  0.020
 O6W  plan-1  H13  0.020
 O6W  plan-1  N17  0.020
 O6W  plan-2  S14  0.020
 O6W  plan-2  C19  0.020
 O6W  plan-2  H10  0.020
 O6W  plan-2  N17  0.020

