# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 18:29:29 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-sulfamoyl-N-(2,4,6-trifluorobenzyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)cc(F)cc2F
#
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
 IOE  IOE  4-sulfamoyl-N-(2,4,6-trifluorobenzyl)benzamide  ligand  34  23  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IOE
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
 IOE  C01   C  CR16  0  -0.258  -1.7682   0.2641   2.3492
 IOE  C02   C  CR16  0  -0.208  -1.1528   0.2747   3.5868
 IOE  C03   C  CR6   0  -0.204   0.2305   0.1636   3.6537
 IOE  C04   C  CR16  0  -0.220   1.0011   0.0415   2.5099
 IOE  C05   C  CR16  0  -0.273   0.3704   0.0109   1.2743
 IOE  C06   C  CR6   0  -0.024  -1.0131   0.1174   1.1872
 IOE  C07   C  C     0   0.538  -1.7287   0.1386  -0.1285
 IOE  O08   O  O     0  -0.476  -2.7442   0.8007  -0.2748
 IOE  N09   N  NH1   0  -0.636  -1.1786  -0.6149  -1.0949
 IOE  C10   C  CH2   0  -0.346  -1.6769  -0.6698  -2.4513
 IOE  S11   S  S     0   1.364   1.0127   0.2088   5.2444
 IOE  NP2   N  NC2   0  -0.887   0.7066  -1.3183   5.7891
 IOE  O13   O  OS    0  -0.663   0.2658   1.1013   6.1178
 IOE  O14   O  OS    0  -0.647   2.4308   0.4636   5.0348
 IOE  C15   C  CR6   0  -0.309  -0.6016  -0.3122  -3.4416
 IOE  C16   C  CR6   0   0.569  -0.0489  -1.2249  -4.3274
 IOE  C17   C  CR16  0  -0.572   0.9481  -0.9116  -5.2327
 IOE  C18   C  CR6   0   0.556   1.4085   0.3888  -5.2349
 IOE  C19   C  CR16  0  -0.568   0.9162   1.3583  -4.3818
 IOE  C20   C  CR6   0   0.580  -0.0788   0.9733  -3.5074
 IOE  F21   F  F     0  -0.296  -0.5731   1.8899  -2.6713
 IOE  F22   F  F     0  -0.301   2.3689   0.7271  -6.0980
 IOE  F23   F  F     0  -0.298  -0.5000  -2.4829  -4.3126
 IOE  H011  H  HCR6  0   0.277  -2.8434   0.3620   2.2886
 IOE  H021  H  HCR6  0   0.291  -1.7505   0.3747   4.4826
 IOE  H041  H  HCR6  0   0.291   2.0787  -0.0229   2.5643
 IOE  H051  H  HCR6  0   0.275   0.9816  -0.0673   0.3845
 IOE  H091  H  HNH1  0   0.413  -0.4146  -1.2297  -0.8638
 IOE  H101  H  HCH2  0   0.284  -2.0704  -1.6636  -2.6604
 IOE  H102  H  HCH2  0   0.286  -2.5147   0.0201  -2.5347
 IOE  HP21  H  HNC2  0   0.422   0.7780  -1.3743   6.8011
 IOE  HP22  H  HNC2  0   0.418   1.2990  -2.0186   5.3547
 IOE  H171  H  HCR6  0   0.310   1.3467  -1.6565  -5.9082
 IOE  H191  H  HCR6  0   0.310   1.2892   2.3736  -4.3987

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
 IOE  C01  C02   aromatic  1.382  0.020  1.382
 IOE  C01  C06   aromatic  1.394  0.020  1.394
 IOE  C01  H011  single    0.930  0.020  1.080
 IOE  C02  C03   aromatic  1.389  0.020  1.389
 IOE  C02  H021  single    0.930  0.020  1.080
 IOE  C03  C04   aromatic  1.385  0.020  1.385
 IOE  C03  S11   single    1.773  0.020  1.773
 IOE  C04  C05   aromatic  1.388  0.020  1.388
 IOE  C04  H041  single    0.930  0.020  1.080
 IOE  C05  C06   aromatic  1.390  0.020  1.390
 IOE  C05  H051  single    0.930  0.020  1.080
 IOE  C06  C07   single    1.498  0.020  1.498
 IOE  C07  O08   double    1.221  0.020  1.221
 IOE  C07  N09   single    1.343  0.020  1.343
 IOE  N09  C10   single    1.446  0.020  1.446
 IOE  N09  H091  single    0.860  0.020  1.020
 IOE  C10  C15   single    1.505  0.020  1.505
 IOE  C10  H101  single    0.970  0.020  1.090
 IOE  C10  H102  single    0.970  0.020  1.090
 IOE  S11  NP2   single    1.650  0.020  1.650
 IOE  S11  O13   double    1.455  0.020  1.455
 IOE  S11  O14   double    1.456  0.020  1.456
 IOE  NP2  HP21  single    0.890  0.020  1.040
 IOE  NP2  HP22  single    0.890  0.020  1.040
 IOE  C15  C16   aromatic  1.387  0.020  1.387
 IOE  C15  C20   aromatic  1.389  0.020  1.389
 IOE  C16  C17   aromatic  1.383  0.020  1.383
 IOE  C16  F23   single    1.336  0.020  1.336
 IOE  C17  C18   aromatic  1.380  0.020  1.380
 IOE  C17  H171  single    0.930  0.020  1.080
 IOE  C18  C19   aromatic  1.382  0.020  1.382
 IOE  C18  F22   single    1.335  0.020  1.335
 IOE  C19  C20   aromatic  1.379  0.020  1.379
 IOE  C19  H191  single    0.930  0.020  1.080
 IOE  C20  F21   single    1.336  0.020  1.336

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
 IOE  H011  C01  C06   120.11  3.000
 IOE  H011  C01  C02   119.48  3.000
 IOE  C06   C01  C02   120.40  3.000
 IOE  H021  C02  C03   121.18  3.000
 IOE  H021  C02  C01   119.75  3.000
 IOE  C03   C02  C01   119.07  3.000
 IOE  S11   C03  C04   119.86  3.000
 IOE  S11   C03  C02   118.71  3.000
 IOE  C04   C03  C02   121.42  3.000
 IOE  H041  C04  C05   119.78  3.000
 IOE  H041  C04  C03   121.23  3.000
 IOE  C05   C04  C03   118.99  3.000
 IOE  H051  C05  C06   121.06  3.000
 IOE  H051  C05  C04   118.49  3.000
 IOE  C06   C05  C04   120.42  3.000
 IOE  C07   C06  C05   122.10  3.000
 IOE  C07   C06  C01   118.17  3.000
 IOE  C05   C06  C01   119.68  3.000
 IOE  N09   C07  O08   123.95  3.000
 IOE  N09   C07  C06   115.36  3.000
 IOE  O08   C07  C06   120.68  3.000
 IOE  H091  N09  C10   116.96  3.000
 IOE  H091  N09  C07   119.20  3.000
 IOE  C10   N09  C07   123.71  3.000
 IOE  H102  C10  H101  106.59  3.000
 IOE  H102  C10  C15   110.42  3.000
 IOE  H101  C10  C15   110.41  3.000
 IOE  H102  C10  N09   108.24  3.000
 IOE  H101  C10  N09   109.83  3.000
 IOE  C15   C10  N09   111.22  3.000
 IOE  O14   S11  O13   118.62  3.000
 IOE  O14   S11  NP2   112.97  3.000
 IOE  O13   S11  NP2   105.92  3.000
 IOE  O14   S11  C03   107.75  3.000
 IOE  O13   S11  C03   109.12  3.000
 IOE  NP2   S11  C03   100.99  3.000
 IOE  HP22  NP2  HP21  110.31  3.000
 IOE  HP22  NP2  S11   112.90  3.000
 IOE  HP21  NP2  S11   111.52  3.000
 IOE  C20   C15  C16   115.39  3.000
 IOE  C20   C15  C10   121.32  3.000
 IOE  C16   C15  C10   123.28  3.000
 IOE  F23   C16  C17   117.65  3.000
 IOE  F23   C16  C15   118.55  3.000
 IOE  C17   C16  C15   123.81  3.000
 IOE  H171  C17  C18   121.68  3.000
 IOE  H171  C17  C16   121.23  3.000
 IOE  C18   C17  C16   117.09  3.000
 IOE  F22   C18  C19   118.54  3.000
 IOE  F22   C18  C17   118.69  3.000
 IOE  C19   C18  C17   122.78  3.000
 IOE  H191  C19  C20   121.37  3.000
 IOE  H191  C19  C18   121.73  3.000
 IOE  C20   C19  C18   116.90  3.000
 IOE  F21   C20  C19   118.18  3.000
 IOE  F21   C20  C15   117.78  3.000
 IOE  C19   C20  C15   124.03  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
 IOE  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 IOE  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 IOE  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 IOE  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 IOE  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 IOE  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 IOE  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 IOE  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 IOE  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 IOE  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 IOE  CONST_11  C20   C15  C16  C17     0.00   0.0  0
 IOE  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 IOE  CONST_13  S11   C03  C02  C01   180.00   0.0  0
 IOE  CONST_14  C07   C06  C01  C02   180.00   0.0  0
 IOE  CONST_15  C07   C06  C05  C04   180.00   0.0  0
 IOE  CONST_16  S11   C03  C04  C05   180.00   0.0  0
 IOE  CONST_17  C17   C16  C15  C10   180.00   0.0  0
 IOE  CONST_18  C19   C20  C15  C10   180.00   0.0  0
 IOE  CONST_19  F21   C20  C15  C16   180.00   0.0  0
 IOE  CONST_20  F22   C18  C17  C16   180.00   0.0  0
 IOE  CONST_21  F23   C16  C17  C18   180.00   0.0  0
 IOE  CONST_22  F21   C20  C19  C18   180.00   0.0  0
 IOE  CONST_23  F23   C16  C15  C20   180.00   0.0  0
 IOE  CONST_24  F22   C18  C19  C20   180.00   0.0  0
 IOE  CONST_25  H051  C05  C06  C01   180.00   0.0  0
 IOE  CONST_26  H041  C04  C03  C02   180.00   0.0  0
 IOE  CONST_27  H011  C01  C02  C03   180.00   0.0  0
 IOE  CONST_28  H021  C02  C03  C04   180.00   0.0  0
 IOE  CONST_29  H171  C17  C16  C15   180.00   0.0  0
 IOE  CONST_30  H191  C19  C20  C15   180.00   0.0  0
 IOE  CONST_31  C10   N09  C07  C06   180.00   0.0  0
 IOE  CONST_32  H091  N09  C07  C06     0.00   0.0  0
 IOE  CONST_33  C10   N09  C07  O08     0.00   0.0  0
 IOE  Var_01    O08   C07  C06  C01    31.18  30.0  2
 IOE  Var_02    NP2   S11  C03  C02    77.50  30.0  2
 IOE  Var_03    C16   C15  C10  N09   111.70  30.0  2
 IOE  Var_04    C15   C10  N09  C07   123.84  30.0  3
 IOE  Var_05    HP21  NP2  S11  C03  -159.10  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
 IOE  plan-1  C01   0.020
 IOE  plan-1  C02   0.020
 IOE  plan-1  C03   0.020
 IOE  plan-1  C04   0.020
 IOE  plan-1  C05   0.020
 IOE  plan-1  C06   0.020
 IOE  plan-1  C07   0.020
 IOE  plan-1  S11   0.020
 IOE  plan-1  H011  0.020
 IOE  plan-1  H021  0.020
 IOE  plan-1  H041  0.020
 IOE  plan-1  H051  0.020
 IOE  plan-2  C10   0.020
 IOE  plan-2  C15   0.020
 IOE  plan-2  C16   0.020
 IOE  plan-2  C17   0.020
 IOE  plan-2  C18   0.020
 IOE  plan-2  C19   0.020
 IOE  plan-2  C20   0.020
 IOE  plan-2  F21   0.020
 IOE  plan-2  F22   0.020
 IOE  plan-2  F23   0.020
 IOE  plan-2  H171  0.020
 IOE  plan-2  H191  0.020
 IOE  plan-3  C06   0.020
 IOE  plan-3  C07   0.020
 IOE  plan-3  O08   0.020
 IOE  plan-3  N09   0.020
 IOE  plan-3  C10   0.020
 IOE  plan-3  H091  0.020

