# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 22:54:50 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-sulfamoyl-N-(2,3,4-trifluorobenzyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)c(F)c2F
#
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
 IOC  IOC  4-sulfamoyl-N-(2,3,4-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_IOC
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
 IOC  C01   C  CR16  0  -0.257  -1.7055   0.6453   2.4453
 IOC  C02   C  CR16  0  -0.209  -1.0610   0.4781   3.6565
 IOC  C03   C  CR6   0  -0.204   0.2355  -0.0214   3.6680
 IOC  C04   C  CR16  0  -0.219   0.8908  -0.3567   2.4949
 IOC  C05   C  CR16  0  -0.273   0.2253  -0.2070   1.2868
 IOC  C06   C  CR6   0  -0.025  -1.0737   0.2884   1.2557
 IOC  C07   C  C     0   0.535  -1.8101   0.5099  -0.0296
 IOC  O08   O  O     0  -0.475  -2.5850   1.4457  -0.1501
 IOC  N09   N  NH1   0  -0.636  -1.5566  -0.3877  -0.9964
 IOC  C10   C  CH2   0  -0.354  -2.1230  -0.3247  -2.3247
 IOC  S11   S  S     0   1.365   1.0647  -0.2129   5.2236
 IOC  NP2   N  NC2   0  -0.887   0.3864  -1.6147   5.7692
 IOC  O13   O  OS    0  -0.663   0.6193   0.8276   6.1379
 IOC  O14   O  OS    0  -0.647   2.4897  -0.3394   4.9535
 IOC  C15   C  CR6   0  -0.110  -1.0555  -0.3344  -3.3844
 IOC  C16   C  CR6   0   0.429  -0.1555   0.7150  -3.4894
 IOC  C17   C  CR6   0   0.284   0.8387   0.7251  -4.4483
 IOC  C18   C  CR6   0   0.402   0.9386  -0.3378  -5.3300
 IOC  C19   C  CR16  0  -0.412   0.0615  -1.3981  -5.2572
 IOC  C20   C  CR16  0  -0.289  -0.9264  -1.3865  -4.2821
 IOC  F21   F  F     0  -0.299   1.9038  -0.3103  -6.2497
 IOC  F22   F  F     0  -0.293  -0.2386   1.7540  -2.6566
 IOC  F23   F  F     0  -0.296   1.6884   1.7476  -4.5253
 IOC  H011  H  HCR6  0   0.277  -2.7090   1.0477   2.4267
 IOC  H021  H  HCR6  0   0.291  -1.5651   0.7409   4.5766
 IOC  H041  H  HCR6  0   0.291   1.9068  -0.7257   2.5065
 IOC  H051  H  HCR6  0   0.276   0.7486  -0.4535   0.3721
 IOC  H091  H  HNH1  0   0.414  -1.0031  -1.2006  -0.7759
 IOC  H101  H  HCH2  0   0.281  -2.7888  -1.1747  -2.4839
 IOC  H102  H  HCH2  0   0.282  -2.7348   0.5734  -2.3940
 IOC  HP21  H  HNC2  0   0.422   0.4826  -1.7072   6.7763
 IOC  HP22  H  HNC2  0   0.418   0.7521  -2.4383   5.3025
 IOC  H191  H  HCR6  0   0.299   0.1521  -2.2226  -5.9508
 IOC  H201  H  HCR6  0   0.284  -1.6145  -2.2191  -4.2200

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
 IOC  C01  C02   aromatic  1.382  0.020  1.382
 IOC  C01  C06   aromatic  1.393  0.020  1.393
 IOC  C01  H011  single    0.930  0.020  1.080
 IOC  C02  C03   aromatic  1.389  0.020  1.389
 IOC  C02  H021  single    0.930  0.020  1.080
 IOC  C03  C04   aromatic  1.385  0.020  1.385
 IOC  C03  S11   single    1.773  0.020  1.773
 IOC  C04  C05   aromatic  1.387  0.020  1.387
 IOC  C04  H041  single    0.930  0.020  1.080
 IOC  C05  C06   aromatic  1.391  0.020  1.391
 IOC  C05  H051  single    0.930  0.020  1.080
 IOC  C06  C07   single    1.498  0.020  1.498
 IOC  C07  O08   double    1.221  0.020  1.221
 IOC  C07  N09   single    1.343  0.020  1.343
 IOC  N09  C10   single    1.445  0.020  1.445
 IOC  N09  H091  single    0.860  0.020  1.020
 IOC  C10  C15   single    1.504  0.020  1.504
 IOC  C10  H101  single    0.970  0.020  1.090
 IOC  C10  H102  single    0.970  0.020  1.090
 IOC  S11  NP2   single    1.650  0.020  1.650
 IOC  S11  O13   double    1.455  0.020  1.455
 IOC  S11  O14   double    1.456  0.020  1.456
 IOC  NP2  HP21  single    0.890  0.020  1.040
 IOC  NP2  HP22  single    0.890  0.020  1.040
 IOC  C15  C16   aromatic  1.386  0.020  1.386
 IOC  C15  C20   aromatic  1.389  0.020  1.389
 IOC  C16  C17   aromatic  1.381  0.020  1.381
 IOC  C16  F22   single    1.334  0.020  1.334
 IOC  C17  C18   aromatic  1.385  0.020  1.385
 IOC  C17  F23   single    1.332  0.020  1.332
 IOC  C18  C19   aromatic  1.378  0.020  1.378
 IOC  C18  F21   single    1.333  0.020  1.333
 IOC  C19  C20   aromatic  1.388  0.020  1.388
 IOC  C19  H191  single    0.930  0.020  1.080
 IOC  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
 IOC  H011  C01  C06   120.09  3.000
 IOC  H011  C01  C02   119.53  3.000
 IOC  C06   C01  C02   120.38  3.000
 IOC  H021  C02  C03   121.02  3.000
 IOC  H021  C02  C01   119.91  3.000
 IOC  C03   C02  C01   119.07  3.000
 IOC  S11   C03  C04   119.72  3.000
 IOC  S11   C03  C02   118.84  3.000
 IOC  C04   C03  C02   121.44  3.000
 IOC  H041  C04  C05   119.81  3.000
 IOC  H041  C04  C03   121.21  3.000
 IOC  C05   C04  C03   118.98  3.000
 IOC  H051  C05  C06   120.93  3.000
 IOC  H051  C05  C04   118.65  3.000
 IOC  C06   C05  C04   120.40  3.000
 IOC  C07   C06  C05   122.08  3.000
 IOC  C07   C06  C01   118.15  3.000
 IOC  C05   C06  C01   119.71  3.000
 IOC  N09   C07  O08   124.12  3.000
 IOC  N09   C07  C06   115.21  3.000
 IOC  O08   C07  C06   120.67  3.000
 IOC  H091  N09  C10   116.84  3.000
 IOC  H091  N09  C07   119.02  3.000
 IOC  C10   N09  C07   123.94  3.000
 IOC  H102  C10  H101  106.87  3.000
 IOC  H102  C10  C15   111.06  3.000
 IOC  H101  C10  C15   108.97  3.000
 IOC  H102  C10  N09   108.34  3.000
 IOC  H101  C10  N09   109.82  3.000
 IOC  C15   C10  N09   111.66  3.000
 IOC  O14   S11  O13   118.58  3.000
 IOC  O14   S11  NP2   112.94  3.000
 IOC  O13   S11  NP2   105.90  3.000
 IOC  O14   S11  C03   107.72  3.000
 IOC  O13   S11  C03   109.33  3.000
 IOC  NP2   S11  C03   100.93  3.000
 IOC  HP22  NP2  HP21  110.36  3.000
 IOC  HP22  NP2  S11   112.91  3.000
 IOC  HP21  NP2  S11   111.48  3.000
 IOC  C20   C15  C16   117.65  3.000
 IOC  C20   C15  C10   121.75  3.000
 IOC  C16   C15  C10   120.60  3.000
 IOC  F22   C16  C17   118.19  3.000
 IOC  F22   C16  C15   120.12  3.000
 IOC  C17   C16  C15   121.69  3.000
 IOC  F23   C17  C18   120.44  3.000
 IOC  F23   C17  C16   120.33  3.000
 IOC  C18   C17  C16   119.23  3.000
 IOC  F21   C18  C19   120.86  3.000
 IOC  F21   C18  C17   118.39  3.000
 IOC  C19   C18  C17   120.74  3.000
 IOC  H191  C19  C20   121.10  3.000
 IOC  H191  C19  C18   119.97  3.000
 IOC  C20   C19  C18   118.93  3.000
 IOC  H201  C20  C19   119.11  3.000
 IOC  H201  C20  C15   119.13  3.000
 IOC  C19   C20  C15   121.76  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
 IOC  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 IOC  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 IOC  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 IOC  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 IOC  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 IOC  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 IOC  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 IOC  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 IOC  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 IOC  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 IOC  CONST_11  C20   C15  C16  C17     0.00   0.0  0
 IOC  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 IOC  CONST_13  S11   C03  C02  C01   180.00   0.0  0
 IOC  CONST_14  C07   C06  C01  C02   180.00   0.0  0
 IOC  CONST_15  C07   C06  C05  C04   180.00   0.0  0
 IOC  CONST_16  S11   C03  C04  C05   180.00   0.0  0
 IOC  CONST_17  C17   C16  C15  C10   180.00   0.0  0
 IOC  CONST_18  C19   C20  C15  C10   180.00   0.0  0
 IOC  CONST_19  F23   C17  C16  C15   180.00   0.0  0
 IOC  CONST_20  F21   C18  C17  C16   180.00   0.0  0
 IOC  CONST_21  F22   C16  C17  C18   180.00   0.0  0
 IOC  CONST_22  F23   C17  C18  C19   180.00   0.0  0
 IOC  CONST_23  F22   C16  C15  C20   180.00   0.0  0
 IOC  CONST_24  F21   C18  C19  C20   180.00   0.0  0
 IOC  CONST_25  H051  C05  C06  C01   180.00   0.0  0
 IOC  CONST_26  H041  C04  C03  C02   180.00   0.0  0
 IOC  CONST_27  H011  C01  C02  C03   180.00   0.0  0
 IOC  CONST_28  H021  C02  C03  C04   180.00   0.0  0
 IOC  CONST_29  H191  C19  C20  C15   180.00   0.0  0
 IOC  CONST_30  H201  C20  C15  C16   180.00   0.0  0
 IOC  CONST_31  C10   N09  C07  C06   180.00   0.0  0
 IOC  CONST_32  H091  N09  C07  C06     0.00   0.0  0
 IOC  CONST_33  C10   N09  C07  O08     0.00   0.0  0
 IOC  Var_01    O08   C07  C06  C01    32.37  30.0  2
 IOC  Var_02    NP2   S11  C03  C02    78.81  30.0  2
 IOC  Var_03    C16   C15  C10  N09   -64.88  30.0  2
 IOC  Var_04    C15   C10  N09  C07   124.73  30.0  3
 IOC  Var_05    HP21  NP2  S11  C03  -159.25  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
 IOC  plan-1  C01   0.020
 IOC  plan-1  C02   0.020
 IOC  plan-1  C03   0.020
 IOC  plan-1  C04   0.020
 IOC  plan-1  C05   0.020
 IOC  plan-1  C06   0.020
 IOC  plan-1  C07   0.020
 IOC  plan-1  S11   0.020
 IOC  plan-1  H011  0.020
 IOC  plan-1  H021  0.020
 IOC  plan-1  H041  0.020
 IOC  plan-1  H051  0.020
 IOC  plan-2  C10   0.020
 IOC  plan-2  C15   0.020
 IOC  plan-2  C16   0.020
 IOC  plan-2  C17   0.020
 IOC  plan-2  C18   0.020
 IOC  plan-2  C19   0.020
 IOC  plan-2  C20   0.020
 IOC  plan-2  F21   0.020
 IOC  plan-2  F22   0.020
 IOC  plan-2  F23   0.020
 IOC  plan-2  H191  0.020
 IOC  plan-2  H201  0.020
 IOC  plan-3  C06   0.020
 IOC  plan-3  C07   0.020
 IOC  plan-3  O08   0.020
 IOC  plan-3  N09   0.020
 IOC  plan-3  C10   0.020
 IOC  plan-3  H091  0.020

