# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:37:34 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1[S](=O)(=O)NCc2occc2
#
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
 SYJ  SYJ  2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide  ligand  27  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SYJ
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
 SYJ  C4   C  CR6   0   0.605  47.2904  15.0821  44.0008
 SYJ  C5   C  CR16  0  -0.399  47.5214  14.7339  45.3183
 SYJ  C6   C  CH2   0  -0.433  49.1544  15.5314  40.8624
 SYJ  C7   C  CR5   0   0.377  48.8107  16.8305  40.2170
 SYJ  C8   C  CR15  0  -0.374  48.7831  17.2197  38.9180
 SYJ  C9   C  CR15  0  -0.333  48.3451  18.5780  38.9163
 SYJ  C10  C  CR15  0  -0.014  48.1512  18.9060  40.2155
 SYJ  O1   O  OS    0  -0.656  45.9650  13.4011  40.7516
 SYJ  S    S  S     0   1.387  46.6954  14.5141  41.3377
 SYJ  O    O  OS    0  -0.626  46.1078  15.8399  41.2858
 SYJ  C3   C  CR6   0  -0.403  47.0376  14.1174  43.0348
 SYJ  C2   C  CR16  0  -0.214  47.0237  12.7753  43.4071
 SYJ  C1   C  CR16  0  -0.256  47.2531  12.4151  44.7226
 SYJ  F    F  F     0  -0.289  47.3368  16.3724  43.6725
 SYJ  C    C  CR16  0  -0.221  47.4986  13.3960  45.6760
 SYJ  N    N  NC1   0  -0.723  48.1965  14.4477  40.6603
 SYJ  O2   O  O     0  -0.397  48.4321  17.8546  41.0086
 SYJ  H1   H  HCR6  0   0.296  47.7159  15.5077  46.0492
 SYJ  H2   H  HCH2  0   0.288  49.3246  15.6668  41.9311
 SYJ  H3   H  HCH2  0   0.302  50.0950  15.1601  40.4567
 SYJ  H4   H  HCR5  0   0.262  49.0413  16.6141  38.0637
 SYJ  H5   H  HCR5  0   0.262  48.2010  19.2213  38.0637
 SYJ  H6   H  HCR5  0   0.277  47.8374  19.8134  40.7054
 SYJ  H7   H  HCR6  0   0.295  46.8277  12.0121  42.6667
 SYJ  H8   H  HCR6  0   0.278  47.2377  11.3713  45.0029
 SYJ  H9   H  HCR6  0   0.285  47.6768  13.1204  46.7064
 SYJ  H10  H  HNC1  0   0.423  48.1487  14.1046  39.7064

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
 SYJ  C8   C7   aromatic  1.356  0.020  1.356
 SYJ  C8   C9   aromatic  1.427  0.020  1.427
 SYJ  C6   N    single    1.460  0.020  1.460
 SYJ  C6   C7   single    1.491  0.020  1.491
 SYJ  N    S    single    1.648  0.020  1.648
 SYJ  C7   O2   aromatic  1.349  0.020  1.349
 SYJ  C9   C10  aromatic  1.354  0.020  1.354
 SYJ  O    S    double    1.451  0.020  1.451
 SYJ  S    O1   double    1.455  0.020  1.455
 SYJ  S    C3   single    1.776  0.020  1.776
 SYJ  O2   C10  aromatic  1.347  0.020  1.347
 SYJ  C3   C2   aromatic  1.393  0.020  1.393
 SYJ  C3   C4   aromatic  1.388  0.020  1.388
 SYJ  C2   C1   aromatic  1.383  0.020  1.383
 SYJ  F    C4   single    1.332  0.020  1.332
 SYJ  C4   C5   aromatic  1.382  0.020  1.382
 SYJ  C1   C    aromatic  1.390  0.020  1.390
 SYJ  C5   C    aromatic  1.385  0.020  1.385
 SYJ  C5   H1   single    0.930  0.020  1.080
 SYJ  C6   H2   single    0.970  0.020  1.090
 SYJ  C6   H3   single    0.970  0.020  1.090
 SYJ  C8   H4   single    0.930  0.020  1.080
 SYJ  C9   H5   single    0.930  0.020  1.080
 SYJ  C10  H6   single    0.930  0.020  1.080
 SYJ  C2   H7   single    0.930  0.020  1.080
 SYJ  C1   H8   single    0.930  0.020  1.080
 SYJ  C    H9   single    0.930  0.020  1.080
 SYJ  N    H10  single    0.890  0.020  1.040

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
 SYJ  F    C4   C3   120.52  3.000
 SYJ  F    C4   C5   118.24  3.000
 SYJ  C3   C4   C5   121.24  3.000
 SYJ  H1   C5   C    121.29  3.000
 SYJ  H1   C5   C4   119.59  3.000
 SYJ  C    C5   C4   119.13  3.000
 SYJ  H3   C6   H2   105.81  3.000
 SYJ  H3   C6   N    105.17  3.000
 SYJ  H2   C6   N    109.28  3.000
 SYJ  H3   C6   C7   109.56  3.000
 SYJ  H2   C6   C7   110.61  3.000
 SYJ  N    C6   C7   115.82  3.000
 SYJ  O2   C7   C8   109.79  3.000
 SYJ  O2   C7   C6   118.19  3.000
 SYJ  C8   C7   C6   132.02  3.000
 SYJ  H4   C8   C9   127.37  3.000
 SYJ  H4   C8   C7   126.34  3.000
 SYJ  C9   C8   C7   106.29  3.000
 SYJ  H5   C9   C10  126.54  3.000
 SYJ  H5   C9   C8   127.60  3.000
 SYJ  C10  C9   C8   105.86  3.000
 SYJ  H6   C10  O2   116.76  3.000
 SYJ  H6   C10  C9   132.98  3.000
 SYJ  O2   C10  C9   110.25  3.000
 SYJ  N    S    C3   102.02  3.000
 SYJ  C3   S    O    108.44  3.000
 SYJ  N    S    O    113.01  3.000
 SYJ  C3   S    O1   108.11  3.000
 SYJ  O    S    O1   118.77  3.000
 SYJ  N    S    O1   105.13  3.000
 SYJ  C2   C3   S    117.94  3.000
 SYJ  C2   C3   C4   119.04  3.000
 SYJ  S    C3   C4   123.00  3.000
 SYJ  H7   C2   C1   119.84  3.000
 SYJ  H7   C2   C3   119.93  3.000
 SYJ  C1   C2   C3   120.23  3.000
 SYJ  H8   C1   C    120.41  3.000
 SYJ  H8   C1   C2   119.72  3.000
 SYJ  C    C1   C2   119.87  3.000
 SYJ  H9   C    C1   120.19  3.000
 SYJ  H9   C    C5   119.31  3.000
 SYJ  C1   C    C5   120.50  3.000
 SYJ  H10  N    S    110.91  3.000
 SYJ  H10  N    C6   114.32  3.000
 SYJ  S    N    C6   120.70  3.000
 SYJ  C10  O2   C7   107.81  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
 SYJ  CONST_01  C1   C2   C3  C4     0.00   0.0  0
 SYJ  CONST_02  C1   C    C5  C4     0.00   0.0  0
 SYJ  CONST_03  C2   C3   C4  C5     0.00   0.0  0
 SYJ  CONST_04  C2   C1   C   C5     0.00   0.0  0
 SYJ  CONST_05  C10  C9   C8  C7     0.00   0.0  0
 SYJ  CONST_06  C9   C10  O2  C7     0.00   0.0  0
 SYJ  CONST_07  C10  O2   C7  C8     0.00   0.0  0
 SYJ  CONST_08  O2   C10  C9  C8     0.00   0.0  0
 SYJ  CONST_09  O2   C7   C8  C9     0.00   0.0  0
 SYJ  CONST_10  C    C1   C2  C3     0.00   0.0  0
 SYJ  CONST_11  C    C5   C4  C3     0.00   0.0  0
 SYJ  CONST_12  S    C3   C4  C5   180.00   0.0  0
 SYJ  CONST_13  C9   C8   C7  C6   180.00   0.0  0
 SYJ  CONST_14  C10  O2   C7  C6   180.00   0.0  0
 SYJ  CONST_15  C1   C2   C3  S    180.00   0.0  0
 SYJ  CONST_16  F    C4   C3  C2   180.00   0.0  0
 SYJ  CONST_17  C    C5   C4  F    180.00   0.0  0
 SYJ  CONST_18  H7   C2   C3  C4   180.00   0.0  0
 SYJ  CONST_19  H9   C    C5  C4   180.00   0.0  0
 SYJ  CONST_20  H8   C1   C   C5   180.00   0.0  0
 SYJ  CONST_21  H5   C9   C8  C7   180.00   0.0  0
 SYJ  CONST_22  H6   C10  O2  C7   180.00   0.0  0
 SYJ  CONST_23  H4   C8   C9  C10  180.00   0.0  0
 SYJ  CONST_24  H1   C5   C4  C3   180.00   0.0  0
 SYJ  Var_01    N    S    C3  C4    92.42  30.0  3
 SYJ  Var_02    N    C6   C7  C8   -70.38  30.0  2
 SYJ  Var_03    C3   S    N   C6   -76.30  30.0  3
 SYJ  Var_04    S    N    C6  C7   -68.03  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
 SYJ  plan-1  C6   0.020
 SYJ  plan-1  C7   0.020
 SYJ  plan-1  C8   0.020
 SYJ  plan-1  C9   0.020
 SYJ  plan-1  C10  0.020
 SYJ  plan-1  O2   0.020
 SYJ  plan-1  H4   0.020
 SYJ  plan-1  H5   0.020
 SYJ  plan-1  H6   0.020
 SYJ  plan-2  C4   0.020
 SYJ  plan-2  C5   0.020
 SYJ  plan-2  S    0.020
 SYJ  plan-2  C3   0.020
 SYJ  plan-2  C2   0.020
 SYJ  plan-2  C1   0.020
 SYJ  plan-2  F    0.020
 SYJ  plan-2  C    0.020
 SYJ  plan-2  H1   0.020
 SYJ  plan-2  H7   0.020
 SYJ  plan-2  H8   0.020
 SYJ  plan-2  H9   0.020

