# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:24:43 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)Nc1cc(N)c(F)cc1F
#
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
 SY4  SY4  ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide  ligand  28  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SY4
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
 SY4  C4   C  CR16  0  -0.323  29.1464  15.8941  37.9999
 SY4  C5   C  CR6   0   0.146  28.5366  15.6324  36.7753
 SY4  C6   C  CR6   0   0.517  27.1513  15.8063  36.7263
 SY4  N1   N  NH2   0  -0.852  29.2570  15.2727  35.6557
 SY4  C7   C  CR16  0  -0.567  26.4031  16.2221  37.8034
 SY4  C8   C  CR6   0   0.534  27.0556  16.4881  38.9921
 SY4  F1   F  F     0  -0.313  26.5262  15.5512  35.5653
 SY4  F    F  F     0  -0.305  26.3397  16.9114  40.0427
 SY4  C3   C  CR6   0   0.087  28.4260  16.3244  39.1103
 SY4  N    N  NC1   0  -0.815  29.0642  16.6149  40.3401
 SY4  S    S  S     0   1.340  29.4333  15.3566  41.3766
 SY4  O    O  OS    0  -0.652  29.6574  14.1291  40.6259
 SY4  O1   O  OS    0  -0.670  30.4911  15.8640  42.2394
 SY4  C2   C  CH2   0  -0.605  27.9365  15.1505  42.3250
 SY4  C1   C  CH2   0  -0.436  27.6040  16.3447  43.2025
 SY4  C    C  CH3   0  -0.663  26.2851  16.1240  43.9313
 SY4  H1   H  HCR6  0   0.286  30.2176  15.7658  38.0923
 SY4  H2   H  HNH2  0   0.387  30.1537  14.8575  35.8536
 SY4  H3   H  HNH2  0   0.384  28.7563  14.7344  34.9667
 SY4  H4   H  HCR6  0   0.307  25.3314  16.3452  37.7150
 SY4  H5   H  HNC1  0   0.426  29.8276  17.2816  40.2909
 SY4  H6   H  HCH2  0   0.292  27.1410  14.9279  41.6121
 SY4  H7   H  HCH2  0   0.310  28.1041  14.2491  42.9197
 SY4  H8   H  HCH2  0   0.246  27.5449  17.2473  42.5934
 SY4  H9   H  HCH2  0   0.245  28.4034  16.4969  43.9287
 SY4  H10  H  HCH3  0   0.240  26.0644  16.9680  44.5843
 SY4  H11  H  HCH3  0   0.227  25.4555  16.0176  43.2315
 SY4  H12  H  HCH3  0   0.227  26.3184  15.2262  44.5499

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
 SY4  N1  C5   single    1.379  0.020  1.379
 SY4  F1  C6   single    1.343  0.020  1.343
 SY4  C5  C6   aromatic  1.397  0.020  1.397
 SY4  C5  C4   aromatic  1.393  0.020  1.393
 SY4  C6  C7   aromatic  1.376  0.020  1.376
 SY4  C7  C8   aromatic  1.382  0.020  1.382
 SY4  C4  C3   aromatic  1.392  0.020  1.392
 SY4  C8  C3   aromatic  1.385  0.020  1.385
 SY4  C8  F    single    1.340  0.020  1.340
 SY4  C3  N    single    1.416  0.020  1.416
 SY4  N   S    single    1.671  0.020  1.671
 SY4  O   S    double    1.456  0.020  1.456
 SY4  S   C2   single    1.784  0.020  1.784
 SY4  S   O1   double    1.456  0.020  1.456
 SY4  C   C1   single    1.523  0.020  1.523
 SY4  C2  C1   single    1.519  0.020  1.519
 SY4  C4  H1   single    0.930  0.020  1.080
 SY4  N1  H2   single    0.890  0.020  1.040
 SY4  N1  H3   single    0.890  0.020  1.040
 SY4  C7  H4   single    0.930  0.020  1.080
 SY4  N   H5   single    0.890  0.020  1.040
 SY4  C2  H6   single    0.970  0.020  1.090
 SY4  C2  H7   single    0.970  0.020  1.090
 SY4  C1  H8   single    0.970  0.020  1.090
 SY4  C1  H9   single    0.970  0.020  1.090
 SY4  C   H10  single    0.970  0.020  1.090
 SY4  C   H11  single    0.970  0.020  1.090
 SY4  C   H12  single    0.970  0.020  1.090

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
 SY4  H1   C4  C3   118.73  3.000
 SY4  H1   C4  C5   119.07  3.000
 SY4  C3   C4  C5   122.20  3.000
 SY4  N1   C5  C6   121.47  3.000
 SY4  C6   C5  C4   116.21  3.000
 SY4  N1   C5  C4   122.28  3.000
 SY4  F1   C6  C7   118.75  3.000
 SY4  C7   C6  C5   123.33  3.000
 SY4  F1   C6  C5   117.92  3.000
 SY4  H3   N1  H2   110.87  3.000
 SY4  H3   N1  C5   115.78  3.000
 SY4  H2   N1  C5   114.38  3.000
 SY4  H4   C7  C8   121.06  3.000
 SY4  H4   C7  C6   120.59  3.000
 SY4  C8   C7  C6   118.35  3.000
 SY4  C3   C8  F    119.94  3.000
 SY4  F    C8  C7   118.88  3.000
 SY4  C3   C8  C7   121.19  3.000
 SY4  N    C3  C8   119.73  3.000
 SY4  N    C3  C4   121.54  3.000
 SY4  C8   C3  C4   118.72  3.000
 SY4  H5   N   S    111.01  3.000
 SY4  H5   N   C3   115.59  3.000
 SY4  S    N   C3   118.93  3.000
 SY4  C2   S   O1   109.56  3.000
 SY4  O1   S   O    119.17  3.000
 SY4  C2   S   O    107.81  3.000
 SY4  O1   S   N    105.40  3.000
 SY4  C2   S   N    103.38  3.000
 SY4  O    S   N    110.42  3.000
 SY4  H7   C2  H6   107.40  3.000
 SY4  H7   C2  C1   111.58  3.000
 SY4  H6   C2  C1   112.23  3.000
 SY4  H7   C2  S    104.83  3.000
 SY4  H6   C2  S    106.73  3.000
 SY4  C1   C2  S    113.58  3.000
 SY4  H9   C1  H8   107.23  3.000
 SY4  H9   C1  C    109.65  3.000
 SY4  H8   C1  C    109.89  3.000
 SY4  H9   C1  C2   109.51  3.000
 SY4  H8   C1  C2   109.88  3.000
 SY4  C    C1  C2   110.62  3.000
 SY4  H12  C   H11  107.87  3.000
 SY4  H12  C   H10  107.70  3.000
 SY4  H11  C   H10  107.81  3.000
 SY4  H12  C   C1   111.36  3.000
 SY4  H11  C   C1   111.46  3.000
 SY4  H10  C   C1   110.48  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
 SY4  CONST_01  C7   C6  C5  C4    0.00   0.0  0
 SY4  CONST_02  C7   C8  C3  C4    0.00   0.0  0
 SY4  CONST_03  C8   C7  C6  C5    0.00   0.0  0
 SY4  CONST_04  C8   C3  C4  C5    0.00   0.0  0
 SY4  CONST_05  C3   C4  C5  C6    0.00   0.0  0
 SY4  CONST_06  C3   C8  C7  C6    0.00   0.0  0
 SY4  CONST_07  F1   C6  C5  C4  180.00   0.0  0
 SY4  CONST_08  F    C8  C3  C4  180.00   0.0  0
 SY4  CONST_09  N    C3  C4  C5  180.00   0.0  0
 SY4  CONST_10  F    C8  C7  C6  180.00   0.0  0
 SY4  CONST_11  C7   C6  C5  N1  180.00   0.0  0
 SY4  CONST_12  C3   C4  C5  N1  180.00   0.0  0
 SY4  CONST_13  N    C3  C8  C7  180.00   0.0  0
 SY4  CONST_14  F1   C6  C7  C8  180.00   0.0  0
 SY4  CONST_15  H4   C7  C6  C5  180.00   0.0  0
 SY4  CONST_16  H1   C4  C5  C6  180.00   0.0  0
 SY4  Var_01    O    S   N   C3   28.59  30.0  3
 SY4  Var_02    C1   C2  S   N   -65.16  30.0  3
 SY4  Var_03    C    C1  C2  S   177.42  30.0  3
 SY4  Var_04    H10  C   C1  C2  178.21  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
 SY4  plan-1  C4  0.020
 SY4  plan-1  C5  0.020
 SY4  plan-1  C6  0.020
 SY4  plan-1  N1  0.020
 SY4  plan-1  C7  0.020
 SY4  plan-1  C8  0.020
 SY4  plan-1  F1  0.020
 SY4  plan-1  F   0.020
 SY4  plan-1  C3  0.020
 SY4  plan-1  N   0.020
 SY4  plan-1  H1  0.020
 SY4  plan-1  H4  0.020
 SY4  plan-2  C5  0.020
 SY4  plan-2  N1  0.020
 SY4  plan-2  H2  0.020
 SY4  plan-2  H3  0.020
 SY4  plan-3  C3  0.020
 SY4  plan-3  N   0.020
 SY4  plan-3  S   0.020
 SY4  plan-3  H5  0.020

