# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:00:07 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 4-[2-(phenylsulfonylaminomethyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)CCNC(=O)c1ccc(cc1)c2csc(CN[S](=O)(=O)c3ccccc3)n2
#
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
 GJ8  GJ8  4-[2-(phenylsulfonylaminomethyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide  ligand  49  31  .  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_GJ8
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
 GJ8  C4   C  C     0   0.536   4.7940  -0.6810  -0.3604
 GJ8  C14  C  CH2   0  -0.386  -3.9958  -0.0667   1.2411
 GJ8  C5   C  CR6   0  -0.044   3.4068  -0.1726  -0.1432
 GJ8  C6   C  CR16  0  -0.250   2.3852  -1.0996   0.0441
 GJ8  C11  C  CR5   0   0.370  -0.6156   1.1013   0.5620
 GJ8  C7   C  CR16  0  -0.285   1.0831  -0.6852   0.2604
 GJ8  C8   C  CR6   0   0.053   0.7656   0.6731   0.3178
 GJ8  C9   C  CR16  0  -0.316   1.7952   1.6000   0.1483
 GJ8  C10  C  CR16  0  -0.271   3.0941   1.1846  -0.0822
 GJ8  C12  C  CR15  0  -0.586  -1.0636   2.3888   0.6343
 GJ8  C13  C  CR5   0   0.101  -2.7457   0.6955   0.9411
 GJ8  N1   N  NH1   0  -0.653   5.6386   0.1402  -1.0078
 GJ8  N2   N  NC1   0  -0.733  -5.1716   0.7589   1.0391
 GJ8  C3   C  CH2   0  -0.305   7.0235  -0.1939  -1.2369
 GJ8  N3   N  N     0  -0.410  -1.5936   0.1569   0.7391
 GJ8  F1   F  F     0  -0.315   9.8863   0.4206  -1.2347
 GJ8  C1   C  CT    0   0.990   9.3309  -0.2277  -0.1976
 GJ8  F2   F  F     0  -0.314   9.5132  -1.5384  -0.4285
 GJ8  F3   F  F     0  -0.309  10.0632   0.0768   0.8841
 GJ8  C2   C  CH2   0  -0.649   7.8821   0.1229  -0.0102
 GJ8  O1   O  O     0  -0.486   5.1269  -1.7946   0.0238
 GJ8  S1   S  S2    0   0.263  -2.7464   2.4198   0.9300
 GJ8  S2   S  S     0   1.378  -5.8588   0.8041  -0.4618
 GJ8  O2   O  OS    0  -0.646  -6.9221   1.7887  -0.3899
 GJ8  O3   O  OS    0  -0.644  -4.7646   0.9578  -1.4038
 GJ8  C15  C  CR6   0  -0.195  -6.5870  -0.7896  -0.7231
 GJ8  C16  C  CR16  0  -0.236  -5.9123  -1.7367  -1.4819
 GJ8  C17  C  CR16  0  -0.242  -6.4800  -2.9926  -1.6474
 GJ8  C18  C  CR16  0  -0.234  -7.7019  -3.2885  -1.0607
 GJ8  C19  C  CR16  0  -0.242  -8.3685  -2.3291  -0.3072
 GJ8  C20  C  CR16  0  -0.237  -7.8150  -1.0711  -0.1344
 GJ8  H1   H  HCH2  0   0.281  -4.0047  -0.9954   0.6622
 GJ8  H2   H  HCH2  0   0.317  -3.9894  -0.3627   2.2908
 GJ8  H3   H  HCR6  0   0.261   2.6055  -2.1582   0.0114
 GJ8  H4   H  HCR6  0   0.260   0.3040  -1.4237   0.3888
 GJ8  H5   H  HCR6  0   0.258   1.5941   2.6619   0.2027
 GJ8  H6   H  HCR6  0   0.261   3.8611   1.9417  -0.1852
 GJ8  H7   H  HCR5  0   0.307  -0.5053   3.3041   0.5157
 GJ8  H8   H  HNH1  0   0.414   5.3130   1.0271  -1.3530
 GJ8  H9   H  HNC1  0   0.432  -5.8496   0.7355   1.7911
 GJ8  H10  H  HCH2  0   0.262   7.1003  -1.2483  -1.5014
 GJ8  H11  H  HCH2  0   0.274   7.3585   0.3825  -2.0978
 GJ8  H12  H  HCH2  0   0.285   7.8131   1.1870   0.2235
 GJ8  H13  H  HCH2  0   0.285   7.5111  -0.4264   0.8573
 GJ8  H14  H  HCR6  0   0.289  -4.9635  -1.5057  -1.9460
 GJ8  H15  H  HCR6  0   0.276  -5.9650  -3.7364  -2.2399
 GJ8  H16  H  HCR6  0   0.275  -8.1394  -4.2693  -1.1924
 GJ8  H17  H  HCR6  0   0.276  -9.3245  -2.5594   0.1429
 GJ8  H18  H  HCR6  0   0.288  -8.3416  -0.3264   0.4477

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
 GJ8  F2   C1   single    1.343  0.020  1.343
 GJ8  F3   C1   single    1.341  0.020  1.341
 GJ8  O1   C4   double    1.224  0.020  1.224
 GJ8  C1   F1   single    1.343  0.020  1.343
 GJ8  C1   C2   single    1.502  0.020  1.502
 GJ8  C17  C18  aromatic  1.387  0.020  1.387
 GJ8  C17  C16  aromatic  1.388  0.020  1.388
 GJ8  C2   C3   single    1.530  0.020  1.530
 GJ8  C18  C19  aromatic  1.390  0.020  1.390
 GJ8  C16  C15  aromatic  1.388  0.020  1.388
 GJ8  C10  C9   aromatic  1.383  0.020  1.383
 GJ8  C10  C5   aromatic  1.394  0.020  1.394
 GJ8  C4   C5   single    1.493  0.020  1.493
 GJ8  C4   N1   single    1.344  0.020  1.344
 GJ8  C3   N1   single    1.443  0.020  1.443
 GJ8  C9   C8   aromatic  1.396  0.020  1.396
 GJ8  C5   C6   aromatic  1.392  0.020  1.392
 GJ8  N2   C14  single    1.451  0.020  1.451
 GJ8  N2   S2   single    1.651  0.020  1.651
 GJ8  C19  C20  aromatic  1.385  0.020  1.385
 GJ8  C15  C20  aromatic  1.391  0.020  1.391
 GJ8  C15  S2   single    1.772  0.020  1.772
 GJ8  N3   C13  aromatic  1.288  0.020  1.288
 GJ8  N3   C11  aromatic  1.371  0.020  1.371
 GJ8  C14  C13  single    1.495  0.020  1.495
 GJ8  C8   C11  single    1.467  0.020  1.467
 GJ8  C8   C7   aromatic  1.396  0.020  1.396
 GJ8  C6   C7   aromatic  1.384  0.020  1.384
 GJ8  S2   O2   double    1.451  0.020  1.451
 GJ8  S2   O3   double    1.452  0.020  1.452
 GJ8  C13  S1   aromatic  1.724  0.020  1.724
 GJ8  C11  C12  aromatic  1.365  0.020  1.365
 GJ8  C12  S1   aromatic  1.709  0.020  1.709
 GJ8  C14  H1   single    0.970  0.020  1.090
 GJ8  C14  H2   single    0.970  0.020  1.090
 GJ8  C6   H3   single    0.930  0.020  1.080
 GJ8  C7   H4   single    0.930  0.020  1.080
 GJ8  C9   H5   single    0.930  0.020  1.080
 GJ8  C10  H6   single    0.930  0.020  1.080
 GJ8  C12  H7   single    0.930  0.020  1.080
 GJ8  N1   H8   single    0.860  0.020  1.020
 GJ8  N2   H9   single    0.890  0.020  1.040
 GJ8  C3   H10  single    0.970  0.020  1.090
 GJ8  C3   H11  single    0.970  0.020  1.090
 GJ8  C2   H12  single    0.970  0.020  1.090
 GJ8  C2   H13  single    0.970  0.020  1.090
 GJ8  C16  H14  single    0.930  0.020  1.080
 GJ8  C17  H15  single    0.930  0.020  1.080
 GJ8  C18  H16  single    0.930  0.020  1.080
 GJ8  C19  H17  single    0.930  0.020  1.080
 GJ8  C20  H18  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
 GJ8  O1   C4   N1   122.42  3.000
 GJ8  N1   C4   C5   116.47  3.000
 GJ8  O1   C4   C5   121.11  3.000
 GJ8  H2   C14  H1   106.19  3.000
 GJ8  H2   C14  N2   107.05  3.000
 GJ8  H1   C14  N2   113.74  3.000
 GJ8  H2   C14  C13  109.07  3.000
 GJ8  H1   C14  C13  109.47  3.000
 GJ8  N2   C14  C13  111.08  3.000
 GJ8  C10  C5   C6   118.54  3.000
 GJ8  C6   C5   C4   118.33  3.000
 GJ8  C10  C5   C4   123.11  3.000
 GJ8  H3   C6   C7   119.31  3.000
 GJ8  H3   C6   C5   119.87  3.000
 GJ8  C7   C6   C5   120.81  3.000
 GJ8  N3   C11  C12  114.12  3.000
 GJ8  C12  C11  C8   126.39  3.000
 GJ8  N3   C11  C8   119.48  3.000
 GJ8  H4   C7   C8   119.72  3.000
 GJ8  H4   C7   C6   119.49  3.000
 GJ8  C8   C7   C6   120.79  3.000
 GJ8  C9   C8   C7   118.26  3.000
 GJ8  C7   C8   C11  120.34  3.000
 GJ8  C9   C8   C11  121.40  3.000
 GJ8  H5   C9   C10  118.53  3.000
 GJ8  H5   C9   C8   120.57  3.000
 GJ8  C10  C9   C8   120.90  3.000
 GJ8  H6   C10  C9   118.11  3.000
 GJ8  H6   C10  C5   121.18  3.000
 GJ8  C9   C10  C5   120.69  3.000
 GJ8  H7   C12  S1   120.89  3.000
 GJ8  H7   C12  C11  128.65  3.000
 GJ8  S1   C12  C11  110.45  3.000
 GJ8  S1   C13  N3   114.68  3.000
 GJ8  S1   C13  C14  120.72  3.000
 GJ8  N3   C13  C14  124.51  3.000
 GJ8  H8   N1   C3   117.41  3.000
 GJ8  H8   N1   C4   120.03  3.000
 GJ8  C3   N1   C4   122.56  3.000
 GJ8  H9   N2   S2   113.38  3.000
 GJ8  H9   N2   C14  115.21  3.000
 GJ8  S2   N2   C14  118.65  3.000
 GJ8  H11  C3   H10  107.38  3.000
 GJ8  H11  C3   C2   110.58  3.000
 GJ8  H10  C3   C2   110.81  3.000
 GJ8  H11  C3   N1   107.36  3.000
 GJ8  H10  C3   N1   109.28  3.000
 GJ8  C2   C3   N1   111.30  3.000
 GJ8  C13  N3   C11  111.74  3.000
 GJ8  C2   C1   F3   111.90  3.000
 GJ8  C2   C1   F2   112.33  3.000
 GJ8  F3   C1   F2   106.62  3.000
 GJ8  C2   C1   F1   112.48  3.000
 GJ8  F3   C1   F1   106.70  3.000
 GJ8  F2   C1   F1   106.39  3.000
 GJ8  H13  C2   H12  107.39  3.000
 GJ8  H13  C2   C1   108.02  3.000
 GJ8  H12  C2   C1   108.37  3.000
 GJ8  H13  C2   C3   110.01  3.000
 GJ8  H12  C2   C3   109.75  3.000
 GJ8  C1   C2   C3   113.12  3.000
 GJ8  C13  S1   C12   89.00  3.000
 GJ8  C15  S2   O3   108.01  3.000
 GJ8  O3   S2   O2   120.83  3.000
 GJ8  C15  S2   O2   108.46  3.000
 GJ8  O3   S2   N2   106.20  3.000
 GJ8  O2   S2   N2   106.17  3.000
 GJ8  C15  S2   N2   106.29  3.000
 GJ8  C20  C15  C16  121.49  3.000
 GJ8  C20  C15  S2   118.86  3.000
 GJ8  C16  C15  S2   119.64  3.000
 GJ8  H14  C16  C17  120.06  3.000
 GJ8  H14  C16  C15  121.01  3.000
 GJ8  C17  C16  C15  118.92  3.000
 GJ8  H15  C17  C18  120.29  3.000
 GJ8  H15  C17  C16  119.53  3.000
 GJ8  C18  C17  C16  120.18  3.000
 GJ8  H16  C18  C19  119.85  3.000
 GJ8  H16  C18  C17  119.87  3.000
 GJ8  C19  C18  C17  120.28  3.000
 GJ8  H17  C19  C20  119.65  3.000
 GJ8  H17  C19  C18  120.17  3.000
 GJ8  C20  C19  C18  120.18  3.000
 GJ8  H18  C20  C19  119.84  3.000
 GJ8  H18  C20  C15  121.22  3.000
 GJ8  C19  C20  C15  118.94  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
 GJ8  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 GJ8  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 GJ8  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 GJ8  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 GJ8  CONST_05  C11  C8   C7   C6    180.00   0.0  0
 GJ8  CONST_06  S1   C13  N3   C11     0.00   0.0  0
 GJ8  CONST_07  C10  C9   C8   C11   180.00   0.0  0
 GJ8  CONST_08  C13  S1   C12  C11     0.00   0.0  0
 GJ8  CONST_09  C10  C9   C8   C7      0.00   0.0  0
 GJ8  CONST_10  N3   C11  C8   C7      0.00   0.0  0
 GJ8  CONST_11  C12  C11  C8   C7    180.00   0.0  0
 GJ8  CONST_12  C10  C5   C6   C7      0.00   0.0  0
 GJ8  CONST_13  C13  N3   C11  C8    180.00   0.0  0
 GJ8  CONST_14  S1   C12  C11  C8    180.00   0.0  0
 GJ8  CONST_15  N3   C11  C8   C9    180.00   0.0  0
 GJ8  CONST_16  C12  C11  C8   C9      0.00   0.0  0
 GJ8  CONST_17  C13  N3   C11  C12     0.00   0.0  0
 GJ8  CONST_18  N3   C13  S1   C12     0.00   0.0  0
 GJ8  CONST_19  S1   C12  C11  N3      0.00   0.0  0
 GJ8  CONST_20  C18  C17  C16  C15     0.00   0.0  0
 GJ8  CONST_21  C18  C19  C20  C15     0.00   0.0  0
 GJ8  CONST_22  C19  C18  C17  C16     0.00   0.0  0
 GJ8  CONST_23  C19  C20  C15  C16     0.00   0.0  0
 GJ8  CONST_24  C20  C19  C18  C17     0.00   0.0  0
 GJ8  CONST_25  C20  C15  C16  C17     0.00   0.0  0
 GJ8  CONST_26  C9   C10  C5   C4    180.00   0.0  0
 GJ8  CONST_27  C7   C6   C5   C4    180.00   0.0  0
 GJ8  CONST_28  C11  N3   C13  C14   180.00   0.0  0
 GJ8  CONST_29  C12  S1   C13  C14   180.00   0.0  0
 GJ8  CONST_30  C17  C16  C15  S2    180.00   0.0  0
 GJ8  CONST_31  C19  C20  C15  S2    180.00   0.0  0
 GJ8  CONST_32  H5   C9   C10  C5    180.00   0.0  0
 GJ8  CONST_33  H4   C7   C6   C5    180.00   0.0  0
 GJ8  CONST_34  H6   C10  C5   C6    180.00   0.0  0
 GJ8  CONST_35  H7   C12  C11  C8      0.00   0.0  0
 GJ8  CONST_36  H3   C6   C7   C8    180.00   0.0  0
 GJ8  CONST_37  H15  C17  C16  C15   180.00   0.0  0
 GJ8  CONST_38  H17  C19  C20  C15   180.00   0.0  0
 GJ8  CONST_39  H16  C18  C17  C16   180.00   0.0  0
 GJ8  CONST_40  H18  C20  C15  C16   180.00   0.0  0
 GJ8  CONST_41  H14  C16  C17  C18   180.00   0.0  0
 GJ8  CONST_42  C3   N1   C4   C5    180.00   0.0  0
 GJ8  CONST_43  H8   N1   C4   C5      0.00   0.0  0
 GJ8  CONST_44  O1   C4   N1   C3      0.00   0.0  0
 GJ8  Var_01    O1   C4   C5   C6    -23.02  30.0  2
 GJ8  Var_02    N3   C13  C14  N2   -163.56  30.0  2
 GJ8  Var_03    C16  C15  S2   N2    -99.46  30.0  2
 GJ8  Var_04    C15  S2   N2   C14    69.66  30.0  3
 GJ8  Var_05    S2   N2   C14  C13    88.54  30.0  1
 GJ8  Var_06    C2   C3   N1   C4    -82.49  30.0  1
 GJ8  Var_07    C1   C2   C3   N1    179.19  30.0  1
 GJ8  Var_08    F2   C1   C2   C3    -60.97  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
 GJ8  plan-1  C14  0.020
 GJ8  plan-1  C11  0.020
 GJ8  plan-1  C8   0.020
 GJ8  plan-1  C12  0.020
 GJ8  plan-1  C13  0.020
 GJ8  plan-1  N3   0.020
 GJ8  plan-1  S1   0.020
 GJ8  plan-1  H7   0.020
 GJ8  plan-2  C4   0.020
 GJ8  plan-2  C5   0.020
 GJ8  plan-2  C6   0.020
 GJ8  plan-2  C11  0.020
 GJ8  plan-2  C7   0.020
 GJ8  plan-2  C8   0.020
 GJ8  plan-2  C9   0.020
 GJ8  plan-2  C10  0.020
 GJ8  plan-2  H3   0.020
 GJ8  plan-2  H4   0.020
 GJ8  plan-2  H5   0.020
 GJ8  plan-2  H6   0.020
 GJ8  plan-3  S2   0.020
 GJ8  plan-3  C15  0.020
 GJ8  plan-3  C16  0.020
 GJ8  plan-3  C17  0.020
 GJ8  plan-3  C18  0.020
 GJ8  plan-3  C19  0.020
 GJ8  plan-3  C20  0.020
 GJ8  plan-3  H14  0.020
 GJ8  plan-3  H15  0.020
 GJ8  plan-3  H16  0.020
 GJ8  plan-3  H17  0.020
 GJ8  plan-3  H18  0.020
 GJ8  plan-4  C4   0.020
 GJ8  plan-4  C5   0.020
 GJ8  plan-4  N1   0.020
 GJ8  plan-4  C3   0.020
 GJ8  plan-4  O1   0.020
 GJ8  plan-4  H8   0.020

