# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 23:49:20 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-sulfamoyl-N-(3,4,5-trifluorobenzyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)c(F)c(F)c2
#
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
 IOF  IOF  4-sulfamoyl-N-(3,4,5-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_IOF
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
 IOF  C01   C  CR16  0  -0.254  -1.9359   0.2687   2.6458
 IOF  C02   C  CR16  0  -0.225  -1.2998   0.3283   3.8758
 IOF  C03   C  CR6   0  -0.203   0.0799   0.2071   3.9255
 IOF  C04   C  CR16  0  -0.202   0.8322   0.0315   2.7725
 IOF  C05   C  CR16  0  -0.280   0.1852  -0.0398   1.5516
 IOF  C06   C  CR6   0  -0.023  -1.2023   0.0715   1.4812
 IOF  C07   C  C     0   0.538  -1.9383   0.0437   0.1765
 IOF  O08   O  O     0  -0.472  -2.9710   0.6784   0.0295
 IOF  N09   N  NH1   0  -0.643  -1.3802  -0.7122  -0.7857
 IOF  C10   C  CH2   0  -0.346  -1.9000  -0.8220  -2.1261
 IOF  S11   S  S     0   1.364   0.9225   0.3121   5.4832
 IOF  NP2   N  NC2   0  -0.887   1.3658  -1.2598   5.7097
 IOF  O13   O  OS    0  -0.647  -0.0372   0.7784   6.4733
 IOF  O14   O  OS    0  -0.662   2.1600   1.0561   5.3046
 IOF  C15   C  CR6   0   0.121  -0.8916  -0.3966  -3.1640
 IOF  C16   C  CR16  0  -0.478  -0.7247  -1.1555  -4.3155
 IOF  C17   C  CR6   0   0.429   0.1751  -0.7448  -5.2788
 IOF  C18   C  CR6   0   0.255   0.9207   0.4069  -5.1162
 IOF  C19   C  CR6   0   0.432   0.7474   1.1512  -3.9622
 IOF  C20   C  CR16  0  -0.458  -0.1465   0.7651  -2.9874
 IOF  F21   F  F     0  -0.300   0.3509  -1.4637  -6.3883
 IOF  F22   F  F     0  -0.296   1.7941   0.7908  -6.0455
 IOF  F23   F  F     0  -0.300   1.4717   2.2611  -3.8118
 IOF  H011  H  HCR6  0   0.277  -3.0114   0.3699   2.5991
 IOF  H021  H  HCR6  0   0.290  -1.8814   0.4731   4.7754
 IOF  H041  H  HCR6  0   0.293   1.9103  -0.0436   2.8128
 IOF  H051  H  HCR6  0   0.275   0.7835  -0.1545   0.6572
 IOF  H091  H  HNH1  0   0.416  -0.5964  -1.3019  -0.5546
 IOF  H101  H  HCH2  0   0.279  -2.2169  -1.8482  -2.3213
 IOF  H102  H  HCH2  0   0.283  -2.7880  -0.1945  -2.1971
 IOF  HP21  H  HNC2  0   0.422   2.1638  -1.3402   6.3327
 IOF  HP22  H  HNC2  0   0.418   0.6022  -1.8454   6.0318
 IOF  H161  H  HCR6  0   0.295  -1.2854  -2.0693  -4.4664
 IOF  H201  H  HCR6  0   0.290  -0.2509   1.3749  -2.0987

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
 IOF  C01  C02   aromatic  1.386  0.020  1.386
 IOF  C01  C06   aromatic  1.390  0.020  1.390
 IOF  C01  H011  single    0.930  0.020  1.080
 IOF  C02  C03   aromatic  1.386  0.020  1.386
 IOF  C02  H021  single    0.930  0.020  1.080
 IOF  C03  C04   aromatic  1.388  0.020  1.388
 IOF  C03  S11   single    1.774  0.020  1.774
 IOF  C04  C05   aromatic  1.384  0.020  1.384
 IOF  C04  H041  single    0.930  0.020  1.080
 IOF  C05  C06   aromatic  1.394  0.020  1.394
 IOF  C05  H051  single    0.930  0.020  1.080
 IOF  C06  C07   single    1.498  0.020  1.498
 IOF  C07  O08   double    1.221  0.020  1.221
 IOF  C07  N09   single    1.345  0.020  1.345
 IOF  N09  C10   single    1.442  0.020  1.442
 IOF  N09  H091  single    0.860  0.020  1.020
 IOF  C10  C15   single    1.508  0.020  1.508
 IOF  C10  H101  single    0.970  0.020  1.090
 IOF  C10  H102  single    0.970  0.020  1.090
 IOF  S11  NP2   single    1.649  0.020  1.649
 IOF  S11  O13   double    1.456  0.020  1.456
 IOF  S11  O14   double    1.455  0.020  1.455
 IOF  NP2  HP21  single    0.890  0.020  1.040
 IOF  NP2  HP22  single    0.890  0.020  1.040
 IOF  C15  C16   aromatic  1.389  0.020  1.389
 IOF  C15  C20   aromatic  1.391  0.020  1.391
 IOF  C16  C17   aromatic  1.381  0.020  1.381
 IOF  C16  H161  single    0.930  0.020  1.080
 IOF  C17  C18   aromatic  1.382  0.020  1.382
 IOF  C17  F21   single    1.334  0.020  1.334
 IOF  C18  C19   aromatic  1.384  0.020  1.384
 IOF  C18  F22   single    1.332  0.020  1.332
 IOF  C19  C20   aromatic  1.378  0.020  1.378
 IOF  C19  F23   single    1.334  0.020  1.334
 IOF  C20  H201  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
 IOF  H011  C01  C06   120.13  3.000
 IOF  H011  C01  C02   119.39  3.000
 IOF  C06   C01  C02   120.48  3.000
 IOF  H021  C02  C03   121.16  3.000
 IOF  H021  C02  C01   119.83  3.000
 IOF  C03   C02  C01   119.01  3.000
 IOF  S11   C03  C04   118.65  3.000
 IOF  S11   C03  C02   119.94  3.000
 IOF  C04   C03  C02   121.39  3.000
 IOF  H041  C04  C05   119.70  3.000
 IOF  H041  C04  C03   121.21  3.000
 IOF  C05   C04  C03   119.09  3.000
 IOF  H051  C05  C06   121.14  3.000
 IOF  H051  C05  C04   118.44  3.000
 IOF  C06   C05  C04   120.40  3.000
 IOF  C07   C06  C05   122.11  3.000
 IOF  C07   C06  C01   118.22  3.000
 IOF  C05   C06  C01   119.62  3.000
 IOF  N09   C07  O08   123.85  3.000
 IOF  N09   C07  C06   115.44  3.000
 IOF  O08   C07  C06   120.71  3.000
 IOF  H091  N09  C10   116.68  3.000
 IOF  H091  N09  C07   119.19  3.000
 IOF  C10   N09  C07   123.94  3.000
 IOF  H102  C10  H101  107.04  3.000
 IOF  H102  C10  C15   109.73  3.000
 IOF  H101  C10  C15   109.64  3.000
 IOF  H102  C10  N09   108.09  3.000
 IOF  H101  C10  N09   110.03  3.000
 IOF  C15   C10  N09   112.16  3.000
 IOF  O14   S11  O13   118.72  3.000
 IOF  O14   S11  NP2   106.00  3.000
 IOF  O13   S11  NP2   112.90  3.000
 IOF  O14   S11  C03   109.05  3.000
 IOF  O13   S11  C03   107.64  3.000
 IOF  NP2   S11  C03   101.06  3.000
 IOF  HP22  NP2  HP21  110.54  3.000
 IOF  HP22  NP2  S11   113.04  3.000
 IOF  HP21  NP2  S11   111.78  3.000
 IOF  C20   C15  C16   119.81  3.000
 IOF  C20   C15  C10   120.40  3.000
 IOF  C16   C15  C10   119.78  3.000
 IOF  H161  C16  C17   119.43  3.000
 IOF  H161  C16  C15   120.96  3.000
 IOF  C17   C16  C15   119.61  3.000
 IOF  F21   C17  C18   118.43  3.000
 IOF  F21   C17  C16   120.39  3.000
 IOF  C18   C17  C16   121.17  3.000
 IOF  F22   C18  C19   120.59  3.000
 IOF  F22   C18  C17   120.79  3.000
 IOF  C19   C18  C17   118.61  3.000
 IOF  F23   C19  C20   120.37  3.000
 IOF  F23   C19  C18   118.26  3.000
 IOF  C20   C19  C18   121.36  3.000
 IOF  H201  C20  C19   119.04  3.000
 IOF  H201  C20  C15   121.52  3.000
 IOF  C19   C20  C15   119.44  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
 IOF  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 IOF  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 IOF  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 IOF  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 IOF  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 IOF  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 IOF  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 IOF  CONST_08  C18   C19  C20  C15    0.00   0.0  0
 IOF  CONST_09  C19   C20  C15  C16    0.00   0.0  0
 IOF  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 IOF  CONST_11  C20   C15  C16  C17    0.00   0.0  0
 IOF  CONST_12  C20   C19  C18  C17    0.00   0.0  0
 IOF  CONST_13  S11   C03  C02  C01  180.00   0.0  0
 IOF  CONST_14  C07   C06  C01  C02  180.00   0.0  0
 IOF  CONST_15  C07   C06  C05  C04  180.00   0.0  0
 IOF  CONST_16  S11   C03  C04  C05  180.00   0.0  0
 IOF  CONST_17  C17   C16  C15  C10  180.00   0.0  0
 IOF  CONST_18  C19   C20  C15  C10  180.00   0.0  0
 IOF  CONST_19  F21   C17  C16  C15  180.00   0.0  0
 IOF  CONST_20  F23   C19  C20  C15  180.00   0.0  0
 IOF  CONST_21  F22   C18  C17  C16  180.00   0.0  0
 IOF  CONST_22  F23   C19  C18  C17  180.00   0.0  0
 IOF  CONST_23  F21   C17  C18  C19  180.00   0.0  0
 IOF  CONST_24  F22   C18  C19  C20  180.00   0.0  0
 IOF  CONST_25  H051  C05  C06  C01  180.00   0.0  0
 IOF  CONST_26  H041  C04  C03  C02  180.00   0.0  0
 IOF  CONST_27  H011  C01  C02  C03  180.00   0.0  0
 IOF  CONST_28  H021  C02  C03  C04  180.00   0.0  0
 IOF  CONST_29  H201  C20  C15  C16  180.00   0.0  0
 IOF  CONST_30  H161  C16  C17  C18  180.00   0.0  0
 IOF  CONST_31  C10   N09  C07  C06  180.00   0.0  0
 IOF  CONST_32  H091  N09  C07  C06    0.00   0.0  0
 IOF  CONST_33  C10   N09  C07  O08    0.00   0.0  0
 IOF  Var_01    O08   C07  C06  C01   29.31  30.0  2
 IOF  Var_02    NP2   S11  C03  C02  107.81  30.0  2
 IOF  Var_03    C16   C15  C10  N09  136.34  30.0  2
 IOF  Var_04    C15   C10  N09  C07  121.43  30.0  3
 IOF  Var_05    HP21  NP2  S11  C03  156.52  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
 IOF  plan-1  C01   0.020
 IOF  plan-1  C02   0.020
 IOF  plan-1  C03   0.020
 IOF  plan-1  C04   0.020
 IOF  plan-1  C05   0.020
 IOF  plan-1  C06   0.020
 IOF  plan-1  C07   0.020
 IOF  plan-1  S11   0.020
 IOF  plan-1  H011  0.020
 IOF  plan-1  H021  0.020
 IOF  plan-1  H041  0.020
 IOF  plan-1  H051  0.020
 IOF  plan-2  C10   0.020
 IOF  plan-2  C15   0.020
 IOF  plan-2  C16   0.020
 IOF  plan-2  C17   0.020
 IOF  plan-2  C18   0.020
 IOF  plan-2  C19   0.020
 IOF  plan-2  C20   0.020
 IOF  plan-2  F21   0.020
 IOF  plan-2  F22   0.020
 IOF  plan-2  F23   0.020
 IOF  plan-2  H161  0.020
 IOF  plan-2  H201  0.020
 IOF  plan-3  C06   0.020
 IOF  plan-3  C07   0.020
 IOF  plan-3  O08   0.020
 IOF  plan-3  N09   0.020
 IOF  plan-3  C10   0.020
 IOF  plan-3  H091  0.020

