# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:58:47 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)Oc1ccc(N[S](=O)(=O)c2ccc(Cl)c(NC(=O)c3cc(F)cc(F)c3)c2)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
 SZG  SZG  ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide  ligand  45  32  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SZG
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
 SZG  N1   N   NH1   0  -0.765  22.8499  -37.5743   5.5506
 SZG  C4   C   CR16  0  -0.441  25.4929  -38.4891   3.2666
 SZG  C5   C   CR6   0  -0.020  24.6937  -37.6220   4.0063
 SZG  C6   C   CR16  0  -0.465  24.5567  -36.2890   3.6304
 SZG  C7   C   C     0   0.547  24.0425  -38.1577   5.2428
 SZG  C8   C   CR6   0   0.489  22.0558  -37.8115   6.6674
 SZG  C10  C   CR16  0  -0.194  19.8693  -37.6399   7.7229
 SZG  C13  C   CR16  0  -0.283  22.5565  -38.3388   7.8573
 SZG  C15  C   CR16  0  -0.249  23.7573  -41.9096   8.7976
 SZG  C17  C   CR6   0   0.342  23.2709  -42.7305   6.5991
 SZG  C20  C   CH1   0   0.670  24.1376  -42.6862   4.4124
 SZG  C1   C   CR6   0   0.572  25.2194  -35.8531   2.4997
 SZG  C2   C   CR16  0  -0.550  26.0069  -36.6846   1.7294
 SZG  C3   C   CR6   0   0.569  26.1219  -37.9996   2.1404
 SZG  F1   F   F     0  -0.301  25.1013  -34.5719   2.1410
 SZG  F2   F   F     0  -0.302  26.8811  -38.8217   1.4102
 SZG  O1   O   O     0  -0.429  24.5556  -39.0439   5.8933
 SZG  C9   C   CR6   0  -0.135  20.6968  -37.4733   6.6252
 SZG  C11  C   CR16  0  -0.261  20.3696  -38.1751   8.8952
 SZG  C12  C   CR6   0  -0.189  21.7117  -38.5181   8.9398
 SZG  CL1  CL  CL    0  -0.083  20.0164  -36.8254   5.1757
 SZG  S1   S   S     0   1.359  22.3472  -39.3240  10.3869
 SZG  N2   N   NC1   0  -0.793  21.9911  -40.9377  10.1579
 SZG  O2   O   OS    0  -0.630  23.7909  -39.1923  10.3780
 SZG  O3   O   OS    0  -0.638  21.5745  -38.9154  11.5439
 SZG  C14  C   CR6   0   0.251  22.4260  -41.5420   8.9495
 SZG  C16  C   CR16  0  -0.310  24.1837  -42.4949   7.6153
 SZG  C18  C   CR16  0  -0.305  21.9389  -42.3759   6.7442
 SZG  C19  C   CR16  0  -0.264  21.5211  -41.7739   7.9189
 SZG  F3   F   F     0  -0.330  25.2558  -41.9982   4.7482
 SZG  F4   F   F     0  -0.332  23.2417  -41.7553   4.0102
 SZG  H1   H   HNH1  0   0.421  22.4462  -36.9726   4.8473
 SZG  H2   H   HCR6  0   0.288  25.6122  -39.5248   3.5539
 SZG  H3   H   HCR6  0   0.295  23.9793  -35.5804   4.2100
 SZG  H4   H   HCR6  0   0.299  18.8278  -37.3574   7.6561
 SZG  H5   H   HCR6  0   0.314  23.5997  -38.5973   7.9359
 SZG  H6   H   HCR6  0   0.276  24.4596  -41.7553   9.6047
 SZG  H7   H   HCH1  0   0.214  24.3584  -43.3672   3.5934
 SZG  H8   H   HCR6  0   0.313  26.5157  -36.3231   0.8451
 SZG  H9   H   HCR6  0   0.295  19.7155  -38.3147   9.7447
 SZG  H10  H   HNC1  0   0.423  21.0168  -41.1214  10.3813
 SZG  H11  H   HCR6  0   0.280  25.2160  -42.7993   7.5063
 SZG  H12  H   HCR6  0   0.280  21.2273  -42.5775   5.9549
 SZG  H13  H   HCR6  0   0.278  20.4843  -41.4827   8.0338
 SZG  O4   O   O2    0  -0.507  23.6690  -43.4041   5.4593

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
 SZG  F1   C1   single    1.336  0.020  1.336
 SZG  C2   C1   aromatic  1.380  0.020  1.380
 SZG  C2   C3   aromatic  1.382  0.020  1.382
 SZG  C1   C6   aromatic  1.381  0.020  1.381
 SZG  F2   C3   single    1.336  0.020  1.336
 SZG  C3   C4   aromatic  1.380  0.020  1.380
 SZG  C6   C5   aromatic  1.392  0.020  1.392
 SZG  C4   C5   aromatic  1.392  0.020  1.392
 SZG  C5   C7   single    1.497  0.020  1.497
 SZG  F3   C20  single    1.355  0.020  1.355
 SZG  C20  F4   single    1.353  0.020  1.353
 SZG  C20  O4   single    1.353  0.020  1.353
 SZG  CL1  C9   single    1.727  0.020  1.727
 SZG  N1   C7   single    1.363  0.020  1.363
 SZG  N1   C8   single    1.391  0.020  1.391
 SZG  C7   O1   double    1.213  0.020  1.213
 SZG  O4   C17  single    1.382  0.020  1.382
 SZG  C9   C8   aromatic  1.401  0.020  1.401
 SZG  C9   C10  aromatic  1.385  0.020  1.385
 SZG  C8   C13  aromatic  1.395  0.020  1.395
 SZG  C16  C17  aromatic  1.386  0.020  1.386
 SZG  C16  C15  aromatic  1.386  0.020  1.386
 SZG  C17  C18  aromatic  1.386  0.020  1.386
 SZG  C10  C11  aromatic  1.382  0.020  1.382
 SZG  C13  C12  aromatic  1.385  0.020  1.385
 SZG  C15  C14  aromatic  1.389  0.020  1.389
 SZG  C18  C19  aromatic  1.384  0.020  1.384
 SZG  C11  C12  aromatic  1.386  0.020  1.386
 SZG  C12  S1   single    1.774  0.020  1.774
 SZG  C14  C19  aromatic  1.391  0.020  1.391
 SZG  C14  N2   single    1.419  0.020  1.419
 SZG  O2   S1   double    1.450  0.020  1.450
 SZG  N2   S1   single    1.668  0.020  1.668
 SZG  S1   O3   double    1.450  0.020  1.450
 SZG  N1   H1   single    0.860  0.020  1.020
 SZG  C4   H2   single    0.930  0.020  1.080
 SZG  C6   H3   single    0.930  0.020  1.080
 SZG  C10  H4   single    0.930  0.020  1.080
 SZG  C13  H5   single    0.930  0.020  1.080
 SZG  C15  H6   single    0.930  0.020  1.080
 SZG  C20  H7   single    0.970  0.020  1.090
 SZG  C2   H8   single    0.930  0.020  1.080
 SZG  C11  H9   single    0.930  0.020  1.080
 SZG  N2   H10  single    0.890  0.020  1.040
 SZG  C16  H11  single    0.930  0.020  1.080
 SZG  C18  H12  single    0.930  0.020  1.080
 SZG  C19  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
 SZG  H1   N1   C8   115.64  3.000
 SZG  H1   N1   C7   116.58  3.000
 SZG  C8   N1   C7   127.45  3.000
 SZG  H2   C4   C3   120.43  3.000
 SZG  H2   C4   C5   121.24  3.000
 SZG  C3   C4   C5   118.32  3.000
 SZG  C7   C5   C6   121.54  3.000
 SZG  C7   C5   C4   117.77  3.000
 SZG  C6   C5   C4   120.64  3.000
 SZG  H3   C6   C1   119.19  3.000
 SZG  H3   C6   C5   122.34  3.000
 SZG  C1   C6   C5   118.43  3.000
 SZG  O1   C7   C5   121.36  3.000
 SZG  O1   C7   N1   124.17  3.000
 SZG  C5   C7   N1   114.47  3.000
 SZG  C9   C8   C13  117.73  3.000
 SZG  C13  C8   N1   123.00  3.000
 SZG  C9   C8   N1   119.24  3.000
 SZG  H4   C10  C11  120.14  3.000
 SZG  H4   C10  C9   119.69  3.000
 SZG  C11  C10  C9   120.17  3.000
 SZG  H5   C13  C12  120.17  3.000
 SZG  H5   C13  C8   120.03  3.000
 SZG  C12  C13  C8   119.80  3.000
 SZG  H6   C15  C16  119.81  3.000
 SZG  H6   C15  C14  120.20  3.000
 SZG  C16  C15  C14  119.98  3.000
 SZG  O4   C17  C18  119.19  3.000
 SZG  C18  C17  C16  120.83  3.000
 SZG  O4   C17  C16  119.84  3.000
 SZG  H7   C20  F4   109.96  3.000
 SZG  H7   C20  F3   109.69  3.000
 SZG  F4   C20  F3   105.70  3.000
 SZG  H7   C20  O4   108.71  3.000
 SZG  F4   C20  O4   111.45  3.000
 SZG  F3   C20  O4   111.30  3.000
 SZG  F1   C1   C2   118.58  3.000
 SZG  C2   C1   C6   122.72  3.000
 SZG  F1   C1   C6   118.69  3.000
 SZG  H8   C2   C3   121.43  3.000
 SZG  H8   C2   C1   121.53  3.000
 SZG  C3   C2   C1   117.04  3.000
 SZG  F2   C3   C2   118.04  3.000
 SZG  F2   C3   C4   119.12  3.000
 SZG  C2   C3   C4   122.84  3.000
 SZG  CL1  C9   C10  118.35  3.000
 SZG  C10  C9   C8   121.78  3.000
 SZG  CL1  C9   C8   119.86  3.000
 SZG  H9   C11  C12  121.91  3.000
 SZG  H9   C11  C10  119.83  3.000
 SZG  C12  C11  C10  118.26  3.000
 SZG  S1   C12  C11  119.04  3.000
 SZG  S1   C12  C13  118.55  3.000
 SZG  C11  C12  C13  122.25  3.000
 SZG  O3   S1   O2   120.66  3.000
 SZG  O3   S1   N2   105.56  3.000
 SZG  O2   S1   N2   107.44  3.000
 SZG  O3   S1   C12  109.39  3.000
 SZG  N2   S1   C12  104.54  3.000
 SZG  O2   S1   C12  108.09  3.000
 SZG  H10  N2   C14  113.83  3.000
 SZG  H10  N2   S1   110.44  3.000
 SZG  C14  N2   S1   117.59  3.000
 SZG  C19  C14  N2   120.16  3.000
 SZG  N2   C14  C15  119.96  3.000
 SZG  C19  C14  C15  119.88  3.000
 SZG  H11  C16  C17  120.44  3.000
 SZG  H11  C16  C15  119.88  3.000
 SZG  C17  C16  C15  119.63  3.000
 SZG  H12  C18  C19  120.11  3.000
 SZG  H12  C18  C17  120.54  3.000
 SZG  C19  C18  C17  119.35  3.000
 SZG  H13  C19  C18  119.73  3.000
 SZG  H13  C19  C14  119.95  3.000
 SZG  C18  C19  C14  120.32  3.000
 SZG  C20  O4   C17  118.63  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
 SZG  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 SZG  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 SZG  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 SZG  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 SZG  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 SZG  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 SZG  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 SZG  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 SZG  CONST_09  C13  C8   C9   C10    0.00   0.0  0
 SZG  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 SZG  CONST_11  C18  C17  C16  C15    0.00   0.0  0
 SZG  CONST_12  C18  C19  C14  C15    0.00   0.0  0
 SZG  CONST_13  C14  C15  C16  C17    0.00   0.0  0
 SZG  CONST_14  C14  C19  C18  C17    0.00   0.0  0
 SZG  CONST_15  C12  C13  C8   C9     0.00   0.0  0
 SZG  CONST_16  C12  C11  C10  C9     0.00   0.0  0
 SZG  CONST_17  C19  C18  C17  C16    0.00   0.0  0
 SZG  CONST_18  C19  C14  C15  C16    0.00   0.0  0
 SZG  CONST_19  C10  C9   C8   N1   180.00   0.0  0
 SZG  CONST_20  C12  C13  C8   N1   180.00   0.0  0
 SZG  CONST_21  F1   C1   C6   C5   180.00   0.0  0
 SZG  CONST_22  F2   C3   C4   C5   180.00   0.0  0
 SZG  CONST_23  C1   C6   C5   C7   180.00   0.0  0
 SZG  CONST_24  C3   C4   C5   C7   180.00   0.0  0
 SZG  CONST_25  S1   C12  C13  C8   180.00   0.0  0
 SZG  CONST_26  S1   C12  C11  C10  180.00   0.0  0
 SZG  CONST_27  CL1  C9   C8   C13  180.00   0.0  0
 SZG  CONST_28  O4   C17  C16  C15  180.00   0.0  0
 SZG  CONST_29  F2   C3   C2   C1   180.00   0.0  0
 SZG  CONST_30  F1   C1   C2   C3   180.00   0.0  0
 SZG  CONST_31  CL1  C9   C10  C11  180.00   0.0  0
 SZG  CONST_32  C16  C15  C14  N2   180.00   0.0  0
 SZG  CONST_33  C18  C19  C14  N2   180.00   0.0  0
 SZG  CONST_34  O4   C17  C18  C19  180.00   0.0  0
 SZG  CONST_35  H8   C2   C3   C4   180.00   0.0  0
 SZG  CONST_36  H3   C6   C5   C4   180.00   0.0  0
 SZG  CONST_37  H2   C4   C5   C6   180.00   0.0  0
 SZG  CONST_38  H4   C10  C9   C8   180.00   0.0  0
 SZG  CONST_39  H9   C11  C12  C13  180.00   0.0  0
 SZG  CONST_40  H13  C19  C14  C15  180.00   0.0  0
 SZG  CONST_41  H6   C15  C16  C17  180.00   0.0  0
 SZG  CONST_42  H5   C13  C8   C9   180.00   0.0  0
 SZG  CONST_43  H11  C16  C15  C14  180.00   0.0  0
 SZG  CONST_44  H12  C18  C19  C14  180.00   0.0  0
 SZG  CONST_45  C8   N1   C7   C5   180.00   0.0  0
 SZG  CONST_52  O1   C7   N1   C8     0.00   0.0  0
 SZG  Var_01    C6   C5   C7   N1    32.83  30.0  2
 SZG  Var_02    O2   S1   C12  C13   22.32  30.0  2
 SZG  Var_03    C16  C17  O4   C20  -90.80  30.0  2
 SZG  Var_04    C14  N2   S1   C12   53.73  30.0  2
 SZG  Var_05    F3   C20  O4   C17   61.66  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
 SZG  plan-1  C4   0.020
 SZG  plan-1  C5   0.020
 SZG  plan-1  C6   0.020
 SZG  plan-1  C7   0.020
 SZG  plan-1  C1   0.020
 SZG  plan-1  C2   0.020
 SZG  plan-1  C3   0.020
 SZG  plan-1  F1   0.020
 SZG  plan-1  F2   0.020
 SZG  plan-1  H2   0.020
 SZG  plan-1  H3   0.020
 SZG  plan-1  H8   0.020
 SZG  plan-2  N1   0.020
 SZG  plan-2  C8   0.020
 SZG  plan-2  C10  0.020
 SZG  plan-2  C13  0.020
 SZG  plan-2  C9   0.020
 SZG  plan-2  C11  0.020
 SZG  plan-2  C12  0.020
 SZG  plan-2  CL1  0.020
 SZG  plan-2  S1   0.020
 SZG  plan-2  H4   0.020
 SZG  plan-2  H5   0.020
 SZG  plan-2  H9   0.020
 SZG  plan-3  C15  0.020
 SZG  plan-3  C17  0.020
 SZG  plan-3  N2   0.020
 SZG  plan-3  C14  0.020
 SZG  plan-3  C16  0.020
 SZG  plan-3  C18  0.020
 SZG  plan-3  C19  0.020
 SZG  plan-3  H6   0.020
 SZG  plan-3  H11  0.020
 SZG  plan-3  H12  0.020
 SZG  plan-3  H13  0.020
 SZG  plan-3  O4   0.020
 SZG  plan-4  N1   0.020
 SZG  plan-4  C5   0.020
 SZG  plan-4  C7   0.020
 SZG  plan-4  C8   0.020
 SZG  plan-4  O1   0.020
 SZG  plan-4  H1   0.020
 SZG  plan-5  S1   0.020
 SZG  plan-5  N2   0.020
 SZG  plan-5  C14  0.020
 SZG  plan-5  H10  0.020

