# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:03:04 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-(2,3-difluorobenzyl)-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(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
 F2B  F2B  N-(2,3-difluorobenzyl)-4-sulfamoylbenzamide  ligand  34  22  .  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_F2B
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
 F2B  C01   C  CR16  0  -0.257  -0.9454   1.0854   1.6398
 F2B  C02   C  CR16  0  -0.225  -0.3148   1.0366   2.8730
 F2B  C03   C  CR6   0  -0.207   0.2043  -0.1695   3.3154
 F2B  C04   C  CR16  0  -0.199   0.1086  -1.3221   2.5474
 F2B  C05   C  CR16  0  -0.281  -0.5099  -1.2580   1.3116
 F2B  C06   C  CR6   0  -0.023  -1.0326  -0.0523   0.8453
 F2B  C07   C  C     0   0.541  -1.7252   0.0672  -0.4792
 F2B  O08   O  O     0  -0.477  -2.6184   0.8834  -0.6424
 F2B  N09   N  NH1   0  -0.637  -1.2882  -0.7699  -1.4342
 F2B  C10   C  CH2   0  -0.354  -1.8054  -0.8006  -2.7836
 F2B  S11   S  S     0   1.363   1.0503  -0.2495   4.8718
 F2B  NP2   N  NC2   0  -0.886   0.0217  -1.1983   5.7445
 F2B  O13   O  OS    0  -0.648   1.1525   1.1073   5.3900
 F2B  O14   O  OS    0  -0.663   2.2711  -1.0244   4.7089
 F2B  C15   C  CR6   0  -0.095  -0.7396  -0.4844  -3.7994
 F2B  C16   C  CR16  0  -0.304  -0.3152  -1.4356  -4.7222
 F2B  C17   C  CR16  0  -0.241   0.6753  -1.1432  -5.6487
 F2B  C18   C  CR16  0  -0.413   1.2672   0.1115  -5.6697
 F2B  C19   C  CR6   0   0.410   0.8500   1.0573  -4.7556
 F2B  C20   C  CR6   0   0.409  -0.1397   0.7638  -3.8348
 F2B  F21   F  F     0  -0.306   1.3935   2.2792  -4.7488
 F2B  F22   F  F     0  -0.299  -0.5167   1.7121  -2.9703
 F2B  H01C  H  HCR6  0   0.276  -1.3579   2.0226   1.2926
 F2B  H02C  H  HCR6  0   0.289  -0.2351   1.9324   3.4726
 F2B  H04C  H  HCR6  0   0.293   0.4989  -2.2659   2.9036
 F2B  H05C  H  HCR6  0   0.278  -0.5979  -2.1671   0.7308
 F2B  H09N  H  HNH1  0   0.413  -0.4963  -1.3624  -1.2428
 F2B  H101  H  HCH2  0   0.281  -2.2098  -1.7916  -2.9963
 F2B  H102  H  HCH2  0   0.280  -2.6337  -0.0966  -2.8503
 F2B  HNP1  H  HNC2  0   0.422   0.4899  -1.6181   6.5425
 F2B  HNP2  H  HNC2  0   0.418  -0.8131  -0.7043   6.0430
 F2B  H16C  H  HCR6  0   0.272  -0.7691  -2.4183  -4.7086
 F2B  H17C  H  HCR6  0   0.274   0.9930  -1.8950  -6.3577
 F2B  H18C  H  HCR6  0   0.293   2.0425   0.3560  -6.3837

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
 F2B  C01  C02   aromatic  1.386  0.020  1.386
 F2B  C01  C06   aromatic  1.390  0.020  1.390
 F2B  C01  H01C  single    0.930  0.020  1.080
 F2B  C02  C03   aromatic  1.386  0.020  1.386
 F2B  C02  H02C  single    0.930  0.020  1.080
 F2B  C03  C04   aromatic  1.388  0.020  1.388
 F2B  C03  S11   single    1.773  0.020  1.773
 F2B  C04  C05   aromatic  1.383  0.020  1.383
 F2B  C04  H04C  single    0.930  0.020  1.080
 F2B  C05  C06   aromatic  1.394  0.020  1.394
 F2B  C05  H05C  single    0.930  0.020  1.080
 F2B  C06  C07   single    1.499  0.020  1.499
 F2B  C07  O08   double    1.221  0.020  1.221
 F2B  C07  N09   single    1.343  0.020  1.343
 F2B  N09  C10   single    1.445  0.020  1.445
 F2B  N09  H09N  single    0.860  0.020  1.020
 F2B  C10  C15   single    1.506  0.020  1.506
 F2B  C10  H101  single    0.970  0.020  1.090
 F2B  C10  H102  single    0.970  0.020  1.090
 F2B  S11  NP2   single    1.649  0.020  1.649
 F2B  S11  O13   double    1.456  0.020  1.456
 F2B  S11  O14   double    1.455  0.020  1.455
 F2B  NP2  HNP1  single    0.890  0.020  1.040
 F2B  NP2  HNP2  single    0.890  0.020  1.040
 F2B  C15  C16   aromatic  1.392  0.020  1.392
 F2B  C15  C20   aromatic  1.385  0.020  1.385
 F2B  C16  C17   aromatic  1.387  0.020  1.387
 F2B  C16  H16C  single    0.930  0.020  1.080
 F2B  C17  C18   aromatic  1.388  0.020  1.388
 F2B  C17  H17C  single    0.930  0.020  1.080
 F2B  C18  C19   aromatic  1.380  0.020  1.380
 F2B  C18  H18C  single    0.930  0.020  1.080
 F2B  C19  C20   aromatic  1.383  0.020  1.383
 F2B  C19  F21   single    1.337  0.020  1.337
 F2B  C20  F22   single    1.337  0.020  1.337

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
 F2B  H01C  C01  C06   120.12  3.000
 F2B  H01C  C01  C02   119.33  3.000
 F2B  C06   C01  C02   120.54  3.000
 F2B  H02C  C02  C03   121.11  3.000
 F2B  H02C  C02  C01   119.86  3.000
 F2B  C03   C02  C01   119.03  3.000
 F2B  S11   C03  C04   118.75  3.000
 F2B  S11   C03  C02   119.89  3.000
 F2B  C04   C03  C02   121.34  3.000
 F2B  H04C  C04  C05   119.73  3.000
 F2B  H04C  C04  C03   121.15  3.000
 F2B  C05   C04  C03   119.12  3.000
 F2B  H05C  C05  C06   121.09  3.000
 F2B  H05C  C05  C04   118.48  3.000
 F2B  C06   C05  C04   120.42  3.000
 F2B  C07   C06  C05   122.51  3.000
 F2B  C07   C06  C01   117.93  3.000
 F2B  C05   C06  C01   119.54  3.000
 F2B  N09   C07  O08   124.03  3.000
 F2B  N09   C07  C06   115.35  3.000
 F2B  O08   C07  C06   120.62  3.000
 F2B  H09N  N09  C10   116.50  3.000
 F2B  H09N  N09  C07   119.16  3.000
 F2B  C10   N09  C07   124.10  3.000
 F2B  H102  C10  H101  107.06  3.000
 F2B  H102  C10  C15   111.18  3.000
 F2B  H101  C10  C15   108.75  3.000
 F2B  H102  C10  N09   108.39  3.000
 F2B  H101  C10  N09   109.50  3.000
 F2B  C15   C10  N09   111.84  3.000
 F2B  O14   S11  O13   118.50  3.000
 F2B  O14   S11  NP2   106.03  3.000
 F2B  O13   S11  NP2   113.05  3.000
 F2B  O14   S11  C03   109.03  3.000
 F2B  O13   S11  C03   107.68  3.000
 F2B  NP2   S11  C03   101.12  3.000
 F2B  HNP2  NP2  HNP1  110.44  3.000
 F2B  HNP2  NP2  S11   112.87  3.000
 F2B  HNP1  NP2  S11   111.47  3.000
 F2B  C20   C15  C16   117.84  3.000
 F2B  C20   C15  C10   120.85  3.000
 F2B  C16   C15  C10   121.31  3.000
 F2B  H16C  C16  C17   119.93  3.000
 F2B  H16C  C16  C15   118.97  3.000
 F2B  C17   C16  C15   121.10  3.000
 F2B  H17C  C17  C18   119.57  3.000
 F2B  H17C  C17  C16   120.08  3.000
 F2B  C18   C17  C16   120.35  3.000
 F2B  H18C  C18  C19   119.93  3.000
 F2B  H18C  C18  C17   121.34  3.000
 F2B  C19   C18  C17   118.74  3.000
 F2B  F21   C19  C20   118.77  3.000
 F2B  F21   C19  C18   120.44  3.000
 F2B  C20   C19  C18   120.79  3.000
 F2B  F22   C20  C19   118.79  3.000
 F2B  F22   C20  C15   120.02  3.000
 F2B  C19   C20  C15   121.19  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
 F2B  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 F2B  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 F2B  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 F2B  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 F2B  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 F2B  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 F2B  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 F2B  CONST_08  C18   C19  C20  C15    0.00   0.0  0
 F2B  CONST_09  C19   C20  C15  C16    0.00   0.0  0
 F2B  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 F2B  CONST_11  C20   C15  C16  C17    0.00   0.0  0
 F2B  CONST_12  C20   C19  C18  C17    0.00   0.0  0
 F2B  CONST_13  S11   C03  C02  C01  180.00   0.0  0
 F2B  CONST_14  C07   C06  C01  C02  180.00   0.0  0
 F2B  CONST_15  C07   C06  C05  C04  180.00   0.0  0
 F2B  CONST_16  S11   C03  C04  C05  180.00   0.0  0
 F2B  CONST_17  C17   C16  C15  C10  180.00   0.0  0
 F2B  CONST_18  C19   C20  C15  C10  180.00   0.0  0
 F2B  CONST_19  F21   C19  C20  C15  180.00   0.0  0
 F2B  CONST_20  F22   C20  C15  C16  180.00   0.0  0
 F2B  CONST_21  F21   C19  C18  C17  180.00   0.0  0
 F2B  CONST_22  F22   C20  C19  C18  180.00   0.0  0
 F2B  CONST_23  H05C  C05  C06  C01  180.00   0.0  0
 F2B  CONST_24  H04C  C04  C03  C02  180.00   0.0  0
 F2B  CONST_25  H01C  C01  C02  C03  180.00   0.0  0
 F2B  CONST_26  H02C  C02  C03  C04  180.00   0.0  0
 F2B  CONST_27  H17C  C17  C16  C15  180.00   0.0  0
 F2B  CONST_28  H18C  C18  C17  C16  180.00   0.0  0
 F2B  CONST_29  H16C  C16  C17  C18  180.00   0.0  0
 F2B  CONST_30  C10   N09  C07  C06  180.00   0.0  0
 F2B  CONST_31  H09N  N09  C07  C06    0.00   0.0  0
 F2B  CONST_32  C10   N09  C07  O08    0.00   0.0  0
 F2B  Var_01    O08   C07  C06  C01  -29.25  30.0  2
 F2B  Var_02    NP2   S11  C03  C02  113.55  30.0  2
 F2B  Var_03    C16   C15  C10  N09  114.68  30.0  2
 F2B  Var_04    C15   C10  N09  C07  118.82  30.0  3
 F2B  Var_05    HNP1  NP2  S11  C03  159.85  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
 F2B  plan-1  C01   0.020
 F2B  plan-1  C02   0.020
 F2B  plan-1  C03   0.020
 F2B  plan-1  C04   0.020
 F2B  plan-1  C05   0.020
 F2B  plan-1  C06   0.020
 F2B  plan-1  C07   0.020
 F2B  plan-1  S11   0.020
 F2B  plan-1  H01C  0.020
 F2B  plan-1  H02C  0.020
 F2B  plan-1  H04C  0.020
 F2B  plan-1  H05C  0.020
 F2B  plan-2  C10   0.020
 F2B  plan-2  C15   0.020
 F2B  plan-2  C16   0.020
 F2B  plan-2  C17   0.020
 F2B  plan-2  C18   0.020
 F2B  plan-2  C19   0.020
 F2B  plan-2  C20   0.020
 F2B  plan-2  F21   0.020
 F2B  plan-2  F22   0.020
 F2B  plan-2  H16C  0.020
 F2B  plan-2  H17C  0.020
 F2B  plan-2  H18C  0.020
 F2B  plan-3  C06   0.020
 F2B  plan-3  C07   0.020
 F2B  plan-3  O08   0.020
 F2B  plan-3  N09   0.020
 F2B  plan-3  C10   0.020
 F2B  plan-3  H09N  0.020

