# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 20:54:01 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-[(pentafluorophenyl)methyl]-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)c(F)c(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
 FFB  FFB  N-[(pentafluorophenyl)methyl]-4-sulfamoylbenzamide  ligand  34  25  .  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_FFB
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
 FFB  C01   C  CR16  0  -0.254  -2.9092  -1.8441  -0.2871
 FFB  C02   C  CR16  0  -0.225  -4.1388  -1.2056  -0.3218
 FFB  C03   C  CR6   0  -0.203  -4.1873   0.1688  -0.1504
 FFB  C04   C  CR16  0  -0.201  -3.0340   0.9132   0.0553
 FFB  C05   C  CR16  0  -0.277  -1.8135   0.2632   0.1031
 FFB  C06   C  CR6   0  -0.025  -1.7442  -1.1187  -0.0642
 FFB  C07   C  C     0   0.544  -0.4401  -1.8550  -0.0735
 FFB  O08   O  O     0  -0.471  -0.2950  -2.8595  -0.7506
 FFB  N09   N  NH1   0  -0.641   0.5239  -1.3332   0.7067
 FFB  C10   C  CH2   0  -0.346   1.8675  -1.8571   0.7704
 FFB  S11   S  S     0   1.364  -5.7427   1.0169  -0.2416
 FFB  NP2   N  NC2   0  -0.887  -5.9572   1.4612   1.3316
 FFB  O13   O  OS    0  -0.663  -5.5648   2.2540  -0.9865
 FFB  O14   O  OS    0  -0.647  -6.7392   0.0611  -0.7025
 FFB  C15   C  CR6   0  -0.332   2.8793  -0.8136   0.3706
 FFB  C16   C  CR6   0   0.431   3.7893  -0.2802   1.2673
 FFB  C17   C  CR6   0   0.279   4.7070   0.6856   0.8928
 FFB  C18   C  CR6   0   0.282   4.7203   1.1440  -0.4094
 FFB  C19   C  CR6   0   0.284   3.8199   0.6352  -1.3280
 FFB  C20   C  CR6   0   0.447   2.9179  -0.3307  -0.9291
 FFB  F21   F  F     0  -0.289   3.8036  -0.6940   2.5324
 FFB  F22   F  F     0  -0.290   5.5717   1.1725   1.7758
 FFB  F23   F  F     0  -0.284   5.5950   2.0676  -0.7811
 FFB  F24   F  F     0  -0.289   3.8327   1.0757  -2.5809
 FFB  F25   F  F     0  -0.287   2.0631  -0.8073  -1.8301
 FFB  H01C  H  HCR6  0   0.277  -2.8626  -2.9150  -0.4288
 FFB  H02C  H  HCR6  0   0.290  -5.0394  -1.7801  -0.4872
 FFB  H04C  H  HCR6  0   0.293  -3.0744   1.9875   0.1722
 FFB  H05C  H  HCR6  0   0.275  -0.9183   0.8549   0.2440
 FFB  H09N  H  HNH1  0   0.416   0.2939  -0.5863   1.3425
 FFB  H101  H  HCH2  0   0.292   2.0768  -2.2210   1.7750
 FFB  H102  H  HCH2  0   0.294   1.9346  -2.7166   0.1060
 FFB  HNP1  H  HNC2  0   0.422  -6.5769   2.2616   1.4149
 FFB  HNP2  H  HNC2  0   0.419  -6.2779   0.6991   1.9199

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
 FFB  C01  C02   aromatic  1.386  0.020  1.386
 FFB  C01  C06   aromatic  1.390  0.020  1.390
 FFB  C01  H01C  single    0.930  0.020  1.080
 FFB  C02  C03   aromatic  1.386  0.020  1.386
 FFB  C02  H02C  single    0.930  0.020  1.080
 FFB  C03  C04   aromatic  1.388  0.020  1.388
 FFB  C03  S11   single    1.774  0.020  1.774
 FFB  C04  C05   aromatic  1.384  0.020  1.384
 FFB  C04  H04C  single    0.930  0.020  1.080
 FFB  C05  C06   aromatic  1.394  0.020  1.394
 FFB  C05  H05C  single    0.930  0.020  1.080
 FFB  C06  C07   single    1.498  0.020  1.498
 FFB  C07  O08   double    1.220  0.020  1.220
 FFB  C07  N09   single    1.345  0.020  1.345
 FFB  N09  C10   single    1.444  0.020  1.444
 FFB  N09  H09N  single    0.860  0.020  1.020
 FFB  C10  C15   single    1.507  0.020  1.507
 FFB  C10  H101  single    0.970  0.020  1.090
 FFB  C10  H102  single    0.970  0.020  1.090
 FFB  S11  NP2   single    1.649  0.020  1.649
 FFB  S11  O13   double    1.455  0.020  1.455
 FFB  S11  O14   double    1.456  0.020  1.456
 FFB  NP2  HNP1  single    0.890  0.020  1.040
 FFB  NP2  HNP2  single    0.890  0.020  1.040
 FFB  C15  C16   aromatic  1.384  0.020  1.384
 FFB  C15  C20   aromatic  1.387  0.020  1.387
 FFB  C16  C17   aromatic  1.384  0.020  1.384
 FFB  C16  F21   single    1.331  0.020  1.331
 FFB  C17  C18   aromatic  1.381  0.020  1.381
 FFB  C17  F22   single    1.328  0.020  1.328
 FFB  C18  C19   aromatic  1.383  0.020  1.383
 FFB  C18  F23   single    1.325  0.020  1.325
 FFB  C19  C20   aromatic  1.380  0.020  1.380
 FFB  C19  F24   single    1.328  0.020  1.328
 FFB  C20  F25   single    1.330  0.020  1.330

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
 FFB  H01C  C01  C06   120.11  3.000
 FFB  H01C  C01  C02   119.42  3.000
 FFB  C06   C01  C02   120.47  3.000
 FFB  H02C  C02  C03   121.12  3.000
 FFB  H02C  C02  C01   119.88  3.000
 FFB  C03   C02  C01   119.00  3.000
 FFB  S11   C03  C04   118.67  3.000
 FFB  S11   C03  C02   119.90  3.000
 FFB  C04   C03  C02   121.41  3.000
 FFB  H04C  C04  C05   119.73  3.000
 FFB  H04C  C04  C03   121.18  3.000
 FFB  C05   C04  C03   119.09  3.000
 FFB  H05C  C05  C06   121.11  3.000
 FFB  H05C  C05  C04   118.51  3.000
 FFB  C06   C05  C04   120.36  3.000
 FFB  C07   C06  C05   122.11  3.000
 FFB  C07   C06  C01   118.17  3.000
 FFB  C05   C06  C01   119.66  3.000
 FFB  N09   C07  O08   123.77  3.000
 FFB  N09   C07  C06   115.44  3.000
 FFB  O08   C07  C06   120.78  3.000
 FFB  H09N  N09  C10   116.98  3.000
 FFB  H09N  N09  C07   119.33  3.000
 FFB  C10   N09  C07   123.49  3.000
 FFB  H102  C10  H101  106.70  3.000
 FFB  H102  C10  C15   110.08  3.000
 FFB  H101  C10  C15   110.31  3.000
 FFB  H102  C10  N09   108.48  3.000
 FFB  H101  C10  N09   109.94  3.000
 FFB  C15   C10  N09   111.21  3.000
 FFB  O14   S11  O13   118.67  3.000
 FFB  O14   S11  NP2   112.96  3.000
 FFB  O13   S11  NP2   105.98  3.000
 FFB  O14   S11  C03   107.61  3.000
 FFB  O13   S11  C03   109.00  3.000
 FFB  NP2   S11  C03   101.18  3.000
 FFB  HNP2  NP2  HNP1  110.58  3.000
 FFB  HNP2  NP2  S11   113.07  3.000
 FFB  HNP1  NP2  S11   111.72  3.000
 FFB  C20   C15  C16   117.03  3.000
 FFB  C20   C15  C10   120.55  3.000
 FFB  C16   C15  C10   122.42  3.000
 FFB  F21   C16  C17   117.84  3.000
 FFB  F21   C16  C15   120.19  3.000
 FFB  C17   C16  C15   121.97  3.000
 FFB  F22   C17  C18   119.93  3.000
 FFB  F22   C17  C16   120.51  3.000
 FFB  C18   C17  C16   119.56  3.000
 FFB  F23   C18  C19   119.98  3.000
 FFB  F23   C18  C17   120.15  3.000
 FFB  C19   C18  C17   119.87  3.000
 FFB  F24   C19  C20   120.73  3.000
 FFB  F24   C19  C18   119.88  3.000
 FFB  C20   C19  C18   119.39  3.000
 FFB  F25   C20  C19   118.34  3.000
 FFB  F25   C20  C15   119.48  3.000
 FFB  C19   C20  C15   122.18  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
 FFB  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 FFB  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 FFB  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 FFB  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 FFB  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 FFB  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 FFB  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 FFB  CONST_08  C18   C19  C20  C15    0.00   0.0  0
 FFB  CONST_09  C19   C20  C15  C16    0.00   0.0  0
 FFB  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 FFB  CONST_11  C20   C15  C16  C17    0.00   0.0  0
 FFB  CONST_12  C20   C19  C18  C17    0.00   0.0  0
 FFB  CONST_13  S11   C03  C02  C01  180.00   0.0  0
 FFB  CONST_14  C07   C06  C01  C02  180.00   0.0  0
 FFB  CONST_15  C07   C06  C05  C04  180.00   0.0  0
 FFB  CONST_16  S11   C03  C04  C05  180.00   0.0  0
 FFB  CONST_17  C17   C16  C15  C10  180.00   0.0  0
 FFB  CONST_18  C19   C20  C15  C10  180.00   0.0  0
 FFB  CONST_19  F22   C17  C16  C15  180.00   0.0  0
 FFB  CONST_20  F24   C19  C20  C15  180.00   0.0  0
 FFB  CONST_21  F25   C20  C15  C16  180.00   0.0  0
 FFB  CONST_22  F23   C18  C17  C16  180.00   0.0  0
 FFB  CONST_23  F24   C19  C18  C17  180.00   0.0  0
 FFB  CONST_24  F21   C16  C17  C18  180.00   0.0  0
 FFB  CONST_25  F25   C20  C19  C18  180.00   0.0  0
 FFB  CONST_26  F22   C17  C18  C19  180.00   0.0  0
 FFB  CONST_27  F21   C16  C15  C20  180.00   0.0  0
 FFB  CONST_28  F23   C18  C19  C20  180.00   0.0  0
 FFB  CONST_29  H05C  C05  C06  C01  180.00   0.0  0
 FFB  CONST_30  H04C  C04  C03  C02  180.00   0.0  0
 FFB  CONST_31  H01C  C01  C02  C03  180.00   0.0  0
 FFB  CONST_32  H02C  C02  C03  C04  180.00   0.0  0
 FFB  CONST_33  C10   N09  C07  C06  180.00   0.0  0
 FFB  CONST_34  H09N  N09  C07  C06    0.00   0.0  0
 FFB  CONST_35  C10   N09  C07  O08    0.00   0.0  0
 FFB  Var_01    O08   C07  C06  C01   29.29  30.0  2
 FFB  Var_02    NP2   S11  C03  C02  110.16  30.0  2
 FFB  Var_03    C16   C15  C10  N09  112.94  30.0  2
 FFB  Var_04    C15   C10  N09  C07  120.61  30.0  3
 FFB  Var_05    HNP1  NP2  S11  C03  156.50  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
 FFB  plan-1  C01   0.020
 FFB  plan-1  C02   0.020
 FFB  plan-1  C03   0.020
 FFB  plan-1  C04   0.020
 FFB  plan-1  C05   0.020
 FFB  plan-1  C06   0.020
 FFB  plan-1  C07   0.020
 FFB  plan-1  S11   0.020
 FFB  plan-1  H01C  0.020
 FFB  plan-1  H02C  0.020
 FFB  plan-1  H04C  0.020
 FFB  plan-1  H05C  0.020
 FFB  plan-2  C10   0.020
 FFB  plan-2  C15   0.020
 FFB  plan-2  C16   0.020
 FFB  plan-2  C17   0.020
 FFB  plan-2  C18   0.020
 FFB  plan-2  C19   0.020
 FFB  plan-2  C20   0.020
 FFB  plan-2  F21   0.020
 FFB  plan-2  F22   0.020
 FFB  plan-2  F23   0.020
 FFB  plan-2  F24   0.020
 FFB  plan-2  F25   0.020
 FFB  plan-3  C06   0.020
 FFB  plan-3  C07   0.020
 FFB  plan-3  O08   0.020
 FFB  plan-3  N09   0.020
 FFB  plan-3  C10   0.020
 FFB  plan-3  H09N  0.020

