# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 15:49:12 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 4-[3-(phenylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)CCN[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
#
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
 GJ2  GJ2  4-[3-(phenylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide  ligand  46  29  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GJ2
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
 GJ2  C4   C  CR6   0  -0.207  -2.9765  -1.9745  -0.1106
 GJ2  C14  C  CR16  0  -0.233   6.8056   1.2921  -1.2462
 GJ2  C5   C  CR16  0  -0.223  -2.2836  -1.3830  -1.1584
 GJ2  C6   C  CR16  0  -0.273  -0.9245  -1.1565  -1.0283
 GJ2  C11  C  CSP   0   0.054   2.3209  -1.0755   0.3882
 GJ2  C7   C  CR6   0  -0.104  -0.2580  -1.5193   0.1440
 GJ2  C8   C  CR16  0  -0.277  -0.9723  -2.1168   1.1868
 GJ2  C9   C  CR16  0  -0.225  -2.3300  -2.3451   1.0625
 GJ2  C10  C  CSP   0   0.218   1.1408  -1.2817   0.2756
 GJ2  C12  C  CH2   0  -0.487   3.7487  -0.8234   0.5097
 GJ2  C13  C  CR6   0  -0.198   6.6366   0.5571  -0.0781
 GJ2  N1   N  NC1   0  -0.729  -5.4383  -0.8996   0.4435
 GJ2  N2   N  NC1   0  -0.728   3.9839   0.6143   0.6270
 GJ2  C3   C  CH2   0  -0.296  -5.1840   0.4177  -0.1287
 GJ2  F1   F  F     0  -0.312  -6.0967   2.8866  -1.3936
 GJ2  C1   C  CT    0   0.991  -6.0260   2.7924  -0.0564
 GJ2  F2   F  F     0  -0.311  -4.8315   3.2924   0.2976
 GJ2  F3   F  F     0  -0.307  -6.9546   3.6210   0.4397
 GJ2  C2   C  CH2   0  -0.650  -6.2249   1.3825   0.4271
 GJ2  S1   S  S     0   1.377  -4.7287  -2.2178  -0.2436
 GJ2  O1   O  OS    0  -0.648  -5.0743  -2.2011  -1.6538
 GJ2  O2   O  OS    0  -0.649  -5.0949  -3.3496   0.5887
 GJ2  S2   S  S     0   1.368   5.4729   1.1246   1.1310
 GJ2  O3   O  OS    0  -0.649   5.7484   0.4346   2.3791
 GJ2  O4   O  OS    0  -0.647   5.4259   2.5748   1.0845
 GJ2  C15  C  CR16  0  -0.242   7.6805   0.8232  -2.2130
 GJ2  C16  C  CR16  0  -0.234   8.3749  -0.3635  -2.0107
 GJ2  C17  C  CR16  0  -0.242   8.1991  -1.0855  -0.8387
 GJ2  C18  C  CR16  0  -0.231   7.3263  -0.6283   0.1387
 GJ2  H1   H  HCR6  0   0.288   6.2735   2.2203  -1.4066
 GJ2  H2   H  HCR6  0   0.294  -2.7857  -1.1015  -2.0737
 GJ2  H3   H  HCR6  0   0.279  -0.3775  -0.6984  -1.8406
 GJ2  H4   H  HCR6  0   0.278  -0.4606  -2.4067   2.0941
 GJ2  H5   H  HCR6  0   0.293  -2.8686  -2.8125   1.8756
 GJ2  H6   H  HCH2  0   0.302   4.1222  -1.3178   1.4075
 GJ2  H7   H  HCH2  0   0.287   4.2712  -1.2630  -0.3470
 GJ2  H8   H  HNC1  0   0.417  -5.3695  -0.9250   1.4563
 GJ2  H9   H  HNC1  0   0.421   3.6530   1.1440  -0.1737
 GJ2  H10  H  HCH2  0   0.260  -4.1715   0.7640   0.0994
 GJ2  H11  H  HCH2  0   0.277  -5.2816   0.3484  -1.2111
 GJ2  H12  H  HCH2  0   0.295  -7.2242   1.0540   0.1363
 GJ2  H13  H  HCH2  0   0.290  -6.1887   1.3904   1.5193
 GJ2  H14  H  HCR6  0   0.276   7.8212   1.3881  -3.1245
 GJ2  H15  H  HCR6  0   0.275   9.0568  -0.7247  -2.7689
 GJ2  H16  H  HCR6  0   0.275   8.7429  -2.0065  -0.6794
 GJ2  H17  H  HCR6  0   0.289   7.1999  -1.1907   1.0538

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
 GJ2  F2   C1   single    1.342  0.020  1.342
 GJ2  O1   S1   double    1.452  0.020  1.452
 GJ2  F1   C1   single    1.342  0.020  1.342
 GJ2  F3   C1   single    1.340  0.020  1.340
 GJ2  C1   C2   single    1.504  0.020  1.504
 GJ2  C5   C6   aromatic  1.384  0.020  1.384
 GJ2  C5   C4   aromatic  1.388  0.020  1.388
 GJ2  S1   N1   single    1.647  0.020  1.647
 GJ2  S1   O2   double    1.452  0.020  1.452
 GJ2  S1   C4   single    1.774  0.020  1.774
 GJ2  O3   S2   double    1.452  0.020  1.452
 GJ2  C6   C7   aromatic  1.396  0.020  1.396
 GJ2  N1   C3   single    1.459  0.020  1.459
 GJ2  C2   C3   single    1.524  0.020  1.524
 GJ2  C4   C9   aromatic  1.390  0.020  1.390
 GJ2  O4   S2   double    1.452  0.020  1.452
 GJ2  C14  C15  aromatic  1.386  0.020  1.386
 GJ2  C14  C13  aromatic  1.390  0.020  1.390
 GJ2  S2   C13  single    1.771  0.020  1.771
 GJ2  S2   N2   single    1.653  0.020  1.653
 GJ2  C7   C10  single    1.425  0.020  1.425
 GJ2  C7   C8   aromatic  1.398  0.020  1.398
 GJ2  C15  C16  aromatic  1.390  0.020  1.390
 GJ2  C13  C18  aromatic  1.389  0.020  1.389
 GJ2  C9   C8   aromatic  1.382  0.020  1.382
 GJ2  C10  C11  triple    1.203  0.020  1.203
 GJ2  C11  C12  single    1.455  0.020  1.455
 GJ2  N2   C12  single    1.462  0.020  1.462
 GJ2  C16  C17  aromatic  1.388  0.020  1.388
 GJ2  C18  C17  aromatic  1.388  0.020  1.388
 GJ2  C14  H1   single    0.930  0.020  1.080
 GJ2  C5   H2   single    0.930  0.020  1.080
 GJ2  C6   H3   single    0.930  0.020  1.080
 GJ2  C8   H4   single    0.930  0.020  1.080
 GJ2  C9   H5   single    0.930  0.020  1.080
 GJ2  C12  H6   single    0.970  0.020  1.090
 GJ2  C12  H7   single    0.970  0.020  1.090
 GJ2  N1   H8   single    0.890  0.020  1.040
 GJ2  N2   H9   single    0.890  0.020  1.040
 GJ2  C3   H10  single    0.970  0.020  1.090
 GJ2  C3   H11  single    0.970  0.020  1.090
 GJ2  C2   H12  single    0.970  0.020  1.090
 GJ2  C2   H13  single    0.970  0.020  1.090
 GJ2  C15  H14  single    0.930  0.020  1.080
 GJ2  C16  H15  single    0.930  0.020  1.080
 GJ2  C17  H16  single    0.930  0.020  1.080
 GJ2  C18  H17  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
 GJ2  S1   C4   C9   119.09  3.000
 GJ2  C9   C4   C5   121.23  3.000
 GJ2  S1   C4   C5   119.65  3.000
 GJ2  H1   C14  C15  119.83  3.000
 GJ2  H1   C14  C13  121.22  3.000
 GJ2  C15  C14  C13  118.95  3.000
 GJ2  H2   C5   C6   119.54  3.000
 GJ2  H2   C5   C4   121.20  3.000
 GJ2  C6   C5   C4   119.26  3.000
 GJ2  H3   C6   C7   119.96  3.000
 GJ2  H3   C6   C5   119.70  3.000
 GJ2  C7   C6   C5   120.34  3.000
 GJ2  C12  C11  C10  180.00  3.000
 GJ2  C10  C7   C8   120.26  3.000
 GJ2  C8   C7   C6   119.56  3.000
 GJ2  C10  C7   C6   120.18  3.000
 GJ2  H4   C8   C9   119.74  3.000
 GJ2  H4   C8   C7   119.91  3.000
 GJ2  C9   C8   C7   120.35  3.000
 GJ2  H5   C9   C8   119.53  3.000
 GJ2  H5   C9   C4   121.21  3.000
 GJ2  C8   C9   C4   119.26  3.000
 GJ2  C7   C10  C11  180.00  3.000
 GJ2  H7   C12  H6   107.37  3.000
 GJ2  H7   C12  N2   112.37  3.000
 GJ2  H6   C12  N2   108.94  3.000
 GJ2  H7   C12  C11  109.46  3.000
 GJ2  H6   C12  C11  109.04  3.000
 GJ2  N2   C12  C11  109.58  3.000
 GJ2  C18  C13  S2   119.55  3.000
 GJ2  C18  C13  C14  121.47  3.000
 GJ2  S2   C13  C14  118.95  3.000
 GJ2  H8   N1   S1   111.52  3.000
 GJ2  H8   N1   C3   113.70  3.000
 GJ2  S1   N1   C3   118.95  3.000
 GJ2  H9   N2   S2   111.90  3.000
 GJ2  H9   N2   C12  113.42  3.000
 GJ2  S2   N2   C12  118.24  3.000
 GJ2  H11  C3   H10  108.08  3.000
 GJ2  H11  C3   C2   109.97  3.000
 GJ2  H10  C3   C2   110.83  3.000
 GJ2  H11  C3   N1   108.46  3.000
 GJ2  H10  C3   N1   111.44  3.000
 GJ2  C2   C3   N1   108.03  3.000
 GJ2  C2   C1   F3   111.66  3.000
 GJ2  C2   C1   F2   112.47  3.000
 GJ2  F3   C1   F2   106.78  3.000
 GJ2  C2   C1   F1   112.28  3.000
 GJ2  F3   C1   F1   106.80  3.000
 GJ2  F2   C1   F1   106.47  3.000
 GJ2  H13  C2   H12  107.38  3.000
 GJ2  H13  C2   C1   108.07  3.000
 GJ2  H12  C2   C1   108.52  3.000
 GJ2  H13  C2   C3   110.27  3.000
 GJ2  H12  C2   C3   109.74  3.000
 GJ2  C1   C2   C3   112.70  3.000
 GJ2  O2   S1   O1   120.37  3.000
 GJ2  O2   S1   N1   106.03  3.000
 GJ2  O1   S1   N1   107.06  3.000
 GJ2  O2   S1   C4   108.25  3.000
 GJ2  N1   S1   C4   106.53  3.000
 GJ2  O1   S1   C4   107.84  3.000
 GJ2  O4   S2   O3   120.55  3.000
 GJ2  O4   S2   N2   105.64  3.000
 GJ2  O3   S2   N2   106.63  3.000
 GJ2  N2   S2   C13  106.54  3.000
 GJ2  O4   S2   C13  108.63  3.000
 GJ2  O3   S2   C13  108.04  3.000
 GJ2  H14  C15  C16  120.24  3.000
 GJ2  H14  C15  C14  119.57  3.000
 GJ2  C16  C15  C14  120.19  3.000
 GJ2  H15  C16  C17  119.87  3.000
 GJ2  H15  C16  C15  119.87  3.000
 GJ2  C17  C16  C15  120.25  3.000
 GJ2  H16  C17  C18  119.54  3.000
 GJ2  H16  C17  C16  120.25  3.000
 GJ2  C18  C17  C16  120.21  3.000
 GJ2  H17  C18  C17  119.88  3.000
 GJ2  H17  C18  C13  121.20  3.000
 GJ2  C17  C18  C13  118.92  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
 GJ2  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 GJ2  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 GJ2  CONST_03  C17  C16  C15  C14     0.00   0.0  0
 GJ2  CONST_04  C17  C18  C13  C14     0.00   0.0  0
 GJ2  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 GJ2  CONST_06  C8   C9   C4   C5      0.00   0.0  0
 GJ2  CONST_07  C9   C4   C5   C6      0.00   0.0  0
 GJ2  CONST_08  C9   C8   C7   C6      0.00   0.0  0
 GJ2  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 GJ2  CONST_10  C16  C17  C18  C13     0.00   0.0  0
 GJ2  CONST_11  C18  C13  C14  C15     0.00   0.0  0
 GJ2  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 GJ2  CONST_13  C10  C7   C6   C5    180.00   0.0  0
 GJ2  CONST_14  S1   C4   C5   C6    180.00   0.0  0
 GJ2  CONST_15  S1   C4   C9   C8    180.00   0.0  0
 GJ2  CONST_16  C10  C7   C8   C9    180.00   0.0  0
 GJ2  CONST_17  C15  C14  C13  S2    180.00   0.0  0
 GJ2  CONST_18  C17  C18  C13  S2    180.00   0.0  0
 GJ2  CONST_19  H3   C6   C5   C4    180.00   0.0  0
 GJ2  CONST_20  H4   C8   C9   C4    180.00   0.0  0
 GJ2  CONST_21  H15  C16  C15  C14   180.00   0.0  0
 GJ2  CONST_22  H17  C18  C13  C14   180.00   0.0  0
 GJ2  CONST_23  H5   C9   C4   C5    180.00   0.0  0
 GJ2  CONST_24  H2   C5   C6   C7    180.00   0.0  0
 GJ2  CONST_25  H14  C15  C14  C13   180.00   0.0  0
 GJ2  CONST_26  H16  C17  C18  C13   180.00   0.0  0
 GJ2  CONST_27  H1   C14  C15  C16   180.00   0.0  0
 GJ2  Var_01    O3   S2   C13  C14  -164.05  30.0  2
 GJ2  Var_02    O1   S1   C4   C5     21.34  30.0  2
 GJ2  Var_03    C3   N1   S1   C4     61.18  30.0  3
 GJ2  Var_04    C13  S2   N2   C12    61.81  30.0  1
 GJ2  Var_05    S2   N2   C12  C11   165.76  30.0  2
 GJ2  Var_06    N2   C12  C11  C10    82.99  30.0  3
 GJ2  Var_07    C1   C2   C3   N1    177.77  30.0  1
 GJ2  Var_08    F2   C1   C2   C3    -60.24  30.0  2
 GJ2  Var_09    S1   N1   C3   C2    164.81  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
 GJ2  plan-1  C14  0.020
 GJ2  plan-1  C13  0.020
 GJ2  plan-1  S2   0.020
 GJ2  plan-1  C15  0.020
 GJ2  plan-1  C16  0.020
 GJ2  plan-1  C17  0.020
 GJ2  plan-1  C18  0.020
 GJ2  plan-1  H1   0.020
 GJ2  plan-1  H14  0.020
 GJ2  plan-1  H15  0.020
 GJ2  plan-1  H16  0.020
 GJ2  plan-1  H17  0.020
 GJ2  plan-2  C4   0.020
 GJ2  plan-2  C5   0.020
 GJ2  plan-2  C6   0.020
 GJ2  plan-2  C11  0.020
 GJ2  plan-2  C7   0.020
 GJ2  plan-2  C8   0.020
 GJ2  plan-2  C9   0.020
 GJ2  plan-2  C10  0.020
 GJ2  plan-2  S1   0.020
 GJ2  plan-2  H2   0.020
 GJ2  plan-2  H3   0.020
 GJ2  plan-2  H4   0.020
 GJ2  plan-2  H5   0.020

