# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:42:57 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2F
#
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
 FSB  FSB  N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide  ligand  34  21  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FSB
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
 FSB  C01   C  CR16  0  -0.259  -1.2907  -1.0488  -0.8626
 FSB  C02   C  CR16  0  -0.223  -2.5466  -0.4739  -0.9774
 FSB  C03   C  CR6   0  -0.206  -3.0339   0.2913   0.0707
 FSB  C04   C  CR16  0  -0.203  -2.2897   0.4963   1.2238
 FSB  C05   C  CR16  0  -0.279  -1.0284  -0.0654   1.3182
 FSB  C06   C  CR6   0  -0.023  -0.5185  -0.8343   0.2737
 FSB  C07   C  C     0   0.537   0.8329  -1.4808   0.3426
 FSB  O08   O  O     0  -0.479   1.0317  -2.5613  -0.1899
 FSB  N09   N  NH1   0  -0.633   1.7633  -0.7854   1.0157
 FSB  C10   C  CH2   0  -0.357   3.1354  -1.2089   1.1859
 FSB  S11   S  S     0   1.363  -4.6343   1.0434  -0.0540
 FSB  NP2   N  NC2   0  -0.887  -5.5180   0.0649   0.9378
 FSB  O13   O  OS    0  -0.663  -4.6039   2.3471   0.5917
 FSB  O14   O  OS    0  -0.648  -5.0525   0.9713  -1.4468
 FSB  C15   C  CR6   0  -0.093   4.1054  -0.2582   0.5364
 FSB  C16   C  CR16  0  -0.288   5.0064   0.4837   1.2931
 FSB  C17   C  CR16  0  -0.255   5.8954   1.3686   0.6966
 FSB  C18   C  CR16  0  -0.250   5.8893   1.5270  -0.6815
 FSB  C19   C  CR16  0  -0.398   5.0000   0.7997  -1.4628
 FSB  C20   C  CR6   0   0.533   4.1333  -0.0743  -0.8391
 FSB  F21   F  F     0  -0.309   3.2806  -0.7834  -1.5970
 FSB  H01C  H  HCR6  0   0.276  -0.9083  -1.6550  -1.6724
 FSB  H02C  H  HCR6  0   0.289  -3.1290  -0.6275  -1.8752
 FSB  H04C  H  HCR6  0   0.292  -2.6793   1.0819   2.0454
 FSB  H05C  H  HCR6  0   0.280  -0.4605   0.0866   2.2268
 FSB  H09N  H  HNH1  0   0.412   1.5316   0.1350   1.3541
 FSB  H101  H  HCH2  0   0.277   3.3631  -1.2709   2.2516
 FSB  H102  H  HCH2  0   0.276   3.2373  -2.2148   0.7816
 FSB  HNP1  H  HNC2  0   0.422  -6.3726   0.5207   1.2441
 FSB  HNP2  H  HNC2  0   0.417  -5.7303  -0.8341   0.5173
 FSB  H16C  H  HCR6  0   0.266   5.0086   0.3614   2.3697
 FSB  H17C  H  HCR6  0   0.262   6.5874   1.9319   1.3078
 FSB  H18C  H  HCR6  0   0.269   6.5756   2.2150  -1.1572
 FSB  H19C  H  HCR6  0   0.280   4.9822   0.9075  -2.5397

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
 FSB  C01  C02   aromatic  1.386  0.020  1.386
 FSB  C01  C06   aromatic  1.390  0.020  1.390
 FSB  C01  H01C  single    0.930  0.020  1.080
 FSB  C02  C03   aromatic  1.386  0.020  1.386
 FSB  C02  H02C  single    0.930  0.020  1.080
 FSB  C03  C04   aromatic  1.388  0.020  1.388
 FSB  C03  S11   single    1.773  0.020  1.773
 FSB  C04  C05   aromatic  1.384  0.020  1.384
 FSB  C04  H04C  single    0.930  0.020  1.080
 FSB  C05  C06   aromatic  1.394  0.020  1.394
 FSB  C05  H05C  single    0.930  0.020  1.080
 FSB  C06  C07   single    1.500  0.020  1.500
 FSB  C07  O08   double    1.221  0.020  1.221
 FSB  C07  N09   single    1.342  0.020  1.342
 FSB  N09  C10   single    1.446  0.020  1.446
 FSB  N09  H09N  single    0.860  0.020  1.020
 FSB  C10  C15   single    1.506  0.020  1.506
 FSB  C10  H101  single    0.970  0.020  1.090
 FSB  C10  H102  single    0.970  0.020  1.090
 FSB  S11  NP2   single    1.650  0.020  1.650
 FSB  S11  O13   double    1.455  0.020  1.455
 FSB  S11  O14   double    1.456  0.020  1.456
 FSB  NP2  HNP1  single    0.890  0.020  1.040
 FSB  NP2  HNP2  single    0.890  0.020  1.040
 FSB  C15  C16   aromatic  1.391  0.020  1.391
 FSB  C15  C20   aromatic  1.388  0.020  1.388
 FSB  C16  C17   aromatic  1.389  0.020  1.389
 FSB  C16  H16C  single    0.930  0.020  1.080
 FSB  C17  C18   aromatic  1.387  0.020  1.387
 FSB  C17  H17C  single    0.930  0.020  1.080
 FSB  C18  C19   aromatic  1.389  0.020  1.389
 FSB  C18  H18C  single    0.930  0.020  1.080
 FSB  C19  C20   aromatic  1.380  0.020  1.380
 FSB  C19  H19C  single    0.930  0.020  1.080
 FSB  C20  F21   single    1.343  0.020  1.343

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
 FSB  H01C  C01  C06   120.13  3.000
 FSB  H01C  C01  C02   119.40  3.000
 FSB  C06   C01  C02   120.46  3.000
 FSB  H02C  C02  C03   121.13  3.000
 FSB  H02C  C02  C01   119.87  3.000
 FSB  C03   C02  C01   119.01  3.000
 FSB  S11   C03  C04   118.69  3.000
 FSB  S11   C03  C02   119.90  3.000
 FSB  C04   C03  C02   121.42  3.000
 FSB  H04C  C04  C05   119.75  3.000
 FSB  H04C  C04  C03   121.20  3.000
 FSB  C05   C04  C03   119.05  3.000
 FSB  H05C  C05  C06   120.98  3.000
 FSB  H05C  C05  C04   118.59  3.000
 FSB  C06   C05  C04   120.41  3.000
 FSB  C07   C06  C05   122.22  3.000
 FSB  C07   C06  C01   118.13  3.000
 FSB  C05   C06  C01   119.63  3.000
 FSB  N09   C07  O08   124.35  3.000
 FSB  N09   C07  C06   115.11  3.000
 FSB  O08   C07  C06   120.54  3.000
 FSB  H09N  N09  C10   116.50  3.000
 FSB  H09N  N09  C07   118.82  3.000
 FSB  C10   N09  C07   124.40  3.000
 FSB  H102  C10  H101  106.89  3.000
 FSB  H102  C10  C15   111.28  3.000
 FSB  H101  C10  C15   108.82  3.000
 FSB  H102  C10  N09   108.40  3.000
 FSB  H101  C10  N09   109.24  3.000
 FSB  C15   C10  N09   112.07  3.000
 FSB  O14   S11  O13   118.35  3.000
 FSB  O14   S11  NP2   113.07  3.000
 FSB  O13   S11  NP2   106.01  3.000
 FSB  O14   S11  C03   107.79  3.000
 FSB  O13   S11  C03   109.27  3.000
 FSB  NP2   S11  C03   100.93  3.000
 FSB  HNP2  NP2  HNP1  110.26  3.000
 FSB  HNP2  NP2  S11   112.85  3.000
 FSB  HNP1  NP2  S11   111.46  3.000
 FSB  C20   C15  C16   117.09  3.000
 FSB  C20   C15  C10   121.61  3.000
 FSB  C16   C15  C10   121.29  3.000
 FSB  H16C  C16  C17   119.82  3.000
 FSB  H16C  C16  C15   118.79  3.000
 FSB  C17   C16  C15   121.38  3.000
 FSB  H17C  C17  C18   120.32  3.000
 FSB  H17C  C17  C16   119.91  3.000
 FSB  C18   C17  C16   119.77  3.000
 FSB  H18C  C18  C19   119.45  3.000
 FSB  H18C  C18  C17   120.44  3.000
 FSB  C19   C18  C17   120.12  3.000
 FSB  H19C  C19  C20   120.16  3.000
 FSB  H19C  C19  C18   121.19  3.000
 FSB  C20   C19  C18   118.65  3.000
 FSB  F21   C20  C19   118.56  3.000
 FSB  F21   C20  C15   118.45  3.000
 FSB  C19   C20  C15   122.99  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
 FSB  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 FSB  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 FSB  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 FSB  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 FSB  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 FSB  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 FSB  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 FSB  CONST_08  C18   C19  C20  C15    0.00   0.0  0
 FSB  CONST_09  C19   C20  C15  C16    0.00   0.0  0
 FSB  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 FSB  CONST_11  C20   C15  C16  C17    0.00   0.0  0
 FSB  CONST_12  C20   C19  C18  C17    0.00   0.0  0
 FSB  CONST_13  S11   C03  C02  C01  180.00   0.0  0
 FSB  CONST_14  C07   C06  C01  C02  180.00   0.0  0
 FSB  CONST_15  C07   C06  C05  C04  180.00   0.0  0
 FSB  CONST_16  S11   C03  C04  C05  180.00   0.0  0
 FSB  CONST_17  C17   C16  C15  C10  180.00   0.0  0
 FSB  CONST_18  C19   C20  C15  C10  180.00   0.0  0
 FSB  CONST_19  F21   C20  C15  C16  180.00   0.0  0
 FSB  CONST_20  F21   C20  C19  C18  180.00   0.0  0
 FSB  CONST_21  H05C  C05  C06  C01  180.00   0.0  0
 FSB  CONST_22  H04C  C04  C03  C02  180.00   0.0  0
 FSB  CONST_23  H01C  C01  C02  C03  180.00   0.0  0
 FSB  CONST_24  H02C  C02  C03  C04  180.00   0.0  0
 FSB  CONST_25  H17C  C17  C16  C15  180.00   0.0  0
 FSB  CONST_26  H19C  C19  C20  C15  180.00   0.0  0
 FSB  CONST_27  H18C  C18  C17  C16  180.00   0.0  0
 FSB  CONST_28  H16C  C16  C17  C18  180.00   0.0  0
 FSB  CONST_29  C10   N09  C07  C06  180.00   0.0  0
 FSB  CONST_30  H09N  N09  C07  C06    0.00   0.0  0
 FSB  CONST_31  C10   N09  C07  O08    0.00   0.0  0
 FSB  Var_01    O08   C07  C06  C01  -32.29  30.0  2
 FSB  Var_02    NP2   S11  C03  C02  105.04  30.0  2
 FSB  Var_03    C16   C15  C10  N09  114.41  30.0  2
 FSB  Var_04    C15   C10  N09  C07  116.82  30.0  3
 FSB  Var_05    HNP1  NP2  S11  C03  160.11  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
 FSB  plan-1  C01   0.020
 FSB  plan-1  C02   0.020
 FSB  plan-1  C03   0.020
 FSB  plan-1  C04   0.020
 FSB  plan-1  C05   0.020
 FSB  plan-1  C06   0.020
 FSB  plan-1  C07   0.020
 FSB  plan-1  S11   0.020
 FSB  plan-1  H01C  0.020
 FSB  plan-1  H02C  0.020
 FSB  plan-1  H04C  0.020
 FSB  plan-1  H05C  0.020
 FSB  plan-2  C10   0.020
 FSB  plan-2  C15   0.020
 FSB  plan-2  C16   0.020
 FSB  plan-2  C17   0.020
 FSB  plan-2  C18   0.020
 FSB  plan-2  C19   0.020
 FSB  plan-2  C20   0.020
 FSB  plan-2  F21   0.020
 FSB  plan-2  H16C  0.020
 FSB  plan-2  H17C  0.020
 FSB  plan-2  H18C  0.020
 FSB  plan-2  H19C  0.020
 FSB  plan-3  C06   0.020
 FSB  plan-3  C07   0.020
 FSB  plan-3  O08   0.020
 FSB  plan-3  N09   0.020
 FSB  plan-3  C10   0.020
 FSB  plan-3  H09N  0.020

