# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:52:36 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-(4-fluorobenzyl)-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2
#
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
 INV  INV  N-(4-fluorobenzyl)-4-sulfamoylbenzamide  ligand  34  21  .  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_INV
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
 INV  C01   C  CR16  0  -0.256  -1.9471   0.1748   2.0118
 INV  C02   C  CR16  0  -0.227  -1.3375   0.1387   3.2564
 INV  C03   C  CR6   0  -0.205   0.0461   0.1315   3.3271
 INV  C04   C  CR16  0  -0.198   0.8287   0.1635   2.1806
 INV  C05   C  CR16  0  -0.277   0.2095   0.1801   0.9438
 INV  C06   C  CR6   0  -0.025  -1.1816   0.1797   0.8516
 INV  C07   C  C     0   0.538  -1.8936   0.2260  -0.4664
 INV  O08   O  O     0  -0.480  -2.9770   0.7812  -0.5726
 INV  N09   N  NH1   0  -0.638  -1.2589  -0.3758  -1.4847
 INV  C10   C  CH2   0  -0.340  -1.7771  -0.4305  -2.8352
 INV  S11   S  S     0   1.364   0.8504   0.1397   4.9077
 INV  NP2   N  NC2   0  -0.887   1.6405  -1.3058   4.8682
 INV  O13   O  OS    0  -0.648  -0.1833   0.1961   5.9314
 INV  O14   O  OS    0  -0.663   1.8857   1.1622   4.9094
 INV  C15   C  CR6   0   0.077  -0.6730  -0.2620  -3.8443
 INV  C16   C  CR16  0  -0.289  -0.3843  -1.2695  -4.7563
 INV  C17   C  CR16  0  -0.397   0.6261  -1.1188  -5.6982
 INV  C18   C  CR6   0   0.515   1.3453   0.0582  -5.7068
 INV  C19   C  CR16  0  -0.396   1.0909   1.0823  -4.8120
 INV  C20   C  CR16  0  -0.267   0.0779   0.9118  -3.8822
 INV  F21   F  F     0  -0.316   2.3250   0.2164  -6.6118
 INV  H011  H  HCR6  0   0.276  -3.0266   0.1886   1.9501
 INV  H021  H  HCR6  0   0.289  -1.9439   0.1188   4.1508
 INV  H041  H  HCR6  0   0.292   1.9086   0.1725   2.2402
 INV  H051  H  HCR6  0   0.275   0.8269   0.2193   0.0558
 INV  H091  H  HNH1  0   0.411  -0.4471  -0.9396  -1.2885
 INV  H101  H  HCH2  0   0.265  -2.2957  -1.3777  -3.0052
 INV  H102  H  HCH2  0   0.272  -2.5169   0.3617  -2.9457
 INV  HP21  H  HNC2  0   0.423   2.4314  -1.3207   5.5051
 INV  HP22  H  HNC2  0   0.418   1.0309  -2.1000   5.0337
 INV  H161  H  HCR6  0   0.267  -0.9536  -2.1906  -4.7383
 INV  H171  H  HCR6  0   0.281   0.8476  -1.9058  -6.4067
 INV  H191  H  HCR6  0   0.281   1.6710   1.9954  -4.8433
 INV  H201  H  HCR6  0   0.264  -0.1292   1.7089  -3.1782

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
 INV  C01  C02   aromatic  1.386  0.020  1.386
 INV  C01  C06   aromatic  1.390  0.020  1.390
 INV  C01  H011  single    0.930  0.020  1.080
 INV  C02  C03   aromatic  1.385  0.020  1.385
 INV  C02  H021  single    0.930  0.020  1.080
 INV  C03  C04   aromatic  1.389  0.020  1.389
 INV  C03  S11   single    1.773  0.020  1.773
 INV  C04  C05   aromatic  1.383  0.020  1.383
 INV  C04  H041  single    0.930  0.020  1.080
 INV  C05  C06   aromatic  1.394  0.020  1.394
 INV  C05  H051  single    0.930  0.020  1.080
 INV  C06  C07   single    1.499  0.020  1.499
 INV  C07  O08   double    1.222  0.020  1.222
 INV  C07  N09   single    1.342  0.020  1.342
 INV  N09  C10   single    1.448  0.020  1.448
 INV  N09  H091  single    0.860  0.020  1.020
 INV  C10  C15   single    1.505  0.020  1.505
 INV  C10  H101  single    0.970  0.020  1.090
 INV  C10  H102  single    0.970  0.020  1.090
 INV  S11  NP2   single    1.648  0.020  1.648
 INV  S11  O13   double    1.456  0.020  1.456
 INV  S11  O14   double    1.455  0.020  1.455
 INV  NP2  HP21  single    0.890  0.020  1.040
 INV  NP2  HP22  single    0.890  0.020  1.040
 INV  C15  C16   aromatic  1.389  0.020  1.389
 INV  C15  C20   aromatic  1.394  0.020  1.394
 INV  C16  C17   aromatic  1.389  0.020  1.389
 INV  C16  H161  single    0.930  0.020  1.080
 INV  C17  C18   aromatic  1.379  0.020  1.379
 INV  C17  H171  single    0.930  0.020  1.080
 INV  C18  C19   aromatic  1.384  0.020  1.384
 INV  C18  F21   single    1.343  0.020  1.343
 INV  C19  C20   aromatic  1.386  0.020  1.386
 INV  C19  H191  single    0.930  0.020  1.080
 INV  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
 INV  H011  C01  C06   120.14  3.000
 INV  H011  C01  C02   119.37  3.000
 INV  C06   C01  C02   120.48  3.000
 INV  H021  C02  C03   121.20  3.000
 INV  H021  C02  C01   119.79  3.000
 INV  C03   C02  C01   119.02  3.000
 INV  S11   C03  C04   118.70  3.000
 INV  S11   C03  C02   119.90  3.000
 INV  C04   C03  C02   121.37  3.000
 INV  H041  C04  C05   119.74  3.000
 INV  H041  C04  C03   121.16  3.000
 INV  C05   C04  C03   119.10  3.000
 INV  H051  C05  C06   121.00  3.000
 INV  H051  C05  C04   118.60  3.000
 INV  C06   C05  C04   120.38  3.000
 INV  C07   C06  C05   122.15  3.000
 INV  C07   C06  C01   118.20  3.000
 INV  C05   C06  C01   119.62  3.000
 INV  N09   C07  O08   123.85  3.000
 INV  N09   C07  C06   115.38  3.000
 INV  O08   C07  C06   120.77  3.000
 INV  H091  N09  C10   116.67  3.000
 INV  H091  N09  C07   118.95  3.000
 INV  C10   N09  C07   123.74  3.000
 INV  H102  C10  H101  106.99  3.000
 INV  H102  C10  C15   110.40  3.000
 INV  H101  C10  C15   109.92  3.000
 INV  H102  C10  N09   108.07  3.000
 INV  H101  C10  N09   110.34  3.000
 INV  C15   C10  N09   111.02  3.000
 INV  O14   S11  O13   118.50  3.000
 INV  O14   S11  NP2   105.98  3.000
 INV  O13   S11  NP2   113.03  3.000
 INV  O14   S11  C03   109.09  3.000
 INV  O13   S11  C03   107.75  3.000
 INV  NP2   S11  C03   101.07  3.000
 INV  HP22  NP2  HP21  110.73  3.000
 INV  HP22  NP2  S11   113.24  3.000
 INV  HP21  NP2  S11   111.79  3.000
 INV  C20   C15  C16   118.74  3.000
 INV  C20   C15  C10   120.51  3.000
 INV  C16   C15  C10   120.75  3.000
 INV  H161  C16  C17   119.06  3.000
 INV  H161  C16  C15   119.78  3.000
 INV  C17   C16  C15   121.16  3.000
 INV  H171  C17  C18   120.66  3.000
 INV  H171  C17  C16   120.92  3.000
 INV  C18   C17  C16   118.42  3.000
 INV  F21   C18  C19   118.87  3.000
 INV  F21   C18  C17   119.02  3.000
 INV  C19   C18  C17   122.12  3.000
 INV  H191  C19  C20   121.01  3.000
 INV  H191  C19  C18   120.48  3.000
 INV  C20   C19  C18   118.51  3.000
 INV  H201  C20  C19   119.03  3.000
 INV  H201  C20  C15   119.93  3.000
 INV  C19   C20  C15   121.04  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
 INV  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 INV  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 INV  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 INV  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 INV  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 INV  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 INV  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 INV  CONST_08  C18   C19  C20  C15    0.00   0.0  0
 INV  CONST_09  C19   C20  C15  C16    0.00   0.0  0
 INV  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 INV  CONST_11  C20   C15  C16  C17    0.00   0.0  0
 INV  CONST_12  C20   C19  C18  C17    0.00   0.0  0
 INV  CONST_13  S11   C03  C02  C01  180.00   0.0  0
 INV  CONST_14  C07   C06  C01  C02  180.00   0.0  0
 INV  CONST_15  C07   C06  C05  C04  180.00   0.0  0
 INV  CONST_16  S11   C03  C04  C05  180.00   0.0  0
 INV  CONST_17  C17   C16  C15  C10  180.00   0.0  0
 INV  CONST_18  C19   C20  C15  C10  180.00   0.0  0
 INV  CONST_19  F21   C18  C17  C16  180.00   0.0  0
 INV  CONST_20  F21   C18  C19  C20  180.00   0.0  0
 INV  CONST_21  H051  C05  C06  C01  180.00   0.0  0
 INV  CONST_22  H041  C04  C03  C02  180.00   0.0  0
 INV  CONST_23  H011  C01  C02  C03  180.00   0.0  0
 INV  CONST_24  H021  C02  C03  C04  180.00   0.0  0
 INV  CONST_25  H171  C17  C16  C15  180.00   0.0  0
 INV  CONST_26  H191  C19  C20  C15  180.00   0.0  0
 INV  CONST_27  H201  C20  C15  C16  180.00   0.0  0
 INV  CONST_28  H161  C16  C17  C18  180.00   0.0  0
 INV  CONST_29  C10   N09  C07  C06  180.00   0.0  0
 INV  CONST_30  H091  N09  C07  C06    0.00   0.0  0
 INV  CONST_31  C10   N09  C07  O08    0.00   0.0  0
 INV  Var_01    O08   C07  C06  C01   29.99  30.0  2
 INV  Var_02    NP2   S11  C03  C02  117.02  30.0  2
 INV  Var_03    C16   C15  C10  N09  118.44  30.0  2
 INV  Var_04    C15   C10  N09  C07  141.32  30.0  3
 INV  Var_05    HP21  NP2  S11  C03  157.32  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
 INV  plan-1  C01   0.020
 INV  plan-1  C02   0.020
 INV  plan-1  C03   0.020
 INV  plan-1  C04   0.020
 INV  plan-1  C05   0.020
 INV  plan-1  C06   0.020
 INV  plan-1  C07   0.020
 INV  plan-1  S11   0.020
 INV  plan-1  H011  0.020
 INV  plan-1  H021  0.020
 INV  plan-1  H041  0.020
 INV  plan-1  H051  0.020
 INV  plan-2  C10   0.020
 INV  plan-2  C15   0.020
 INV  plan-2  C16   0.020
 INV  plan-2  C17   0.020
 INV  plan-2  C18   0.020
 INV  plan-2  C19   0.020
 INV  plan-2  C20   0.020
 INV  plan-2  F21   0.020
 INV  plan-2  H161  0.020
 INV  plan-2  H171  0.020
 INV  plan-2  H191  0.020
 INV  plan-2  H201  0.020
 INV  plan-3  C06   0.020
 INV  plan-3  C07   0.020
 INV  plan-3  O08   0.020
 INV  plan-3  N09   0.020
 INV  plan-3  C10   0.020
 INV  plan-3  H091  0.020

