# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 00:31:41 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: N-[(5R)-5-(4-bromobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(C[C@H]2SC(=S)N(N[S](=O)(=O)c3ccccc3)C2=O)cc1
#
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
 5H  5H  N-[(5R)-5-(4-bromobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide  ligand  38  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5H
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
 5H  S19  S   S     0   1.388   4.4439  -0.4386  -0.4399
 5H  O20  O   OS    0  -0.635   5.8363  -0.4907  -0.0452
 5H  O21  O   OS    0  -0.617   3.9553  -1.1373  -1.6082
 5H  N22  N   NC1   0  -0.552   3.6405  -1.1271   0.8821
 5H  C24  C   CR6   0  -0.213   3.9024   1.2354  -0.5372
 5H  C25  C   CR16  0  -0.252   2.8414   1.5515  -1.3757
 5H  C26  C   CR16  0  -0.237   2.3794   2.8589  -1.4019
 5H  C27  C   CR16  0  -0.229   2.9796   3.8256  -0.6072
 5H  C29  C   CR16  0  -0.244   4.0488   3.4942   0.2165
 5H  C30  C   CR16  0  -0.213   4.5169   2.1916   0.2604
 5H  C1   C   CH2   0  -0.505  -0.5113   0.9062   0.3578
 5H  C2   C   CR6   0   0.116  -1.9857   0.7083   0.1557
 5H  C4   C   CR16  0  -0.292  -2.4738   0.1350  -1.0137
 5H  C5   C   CR16  0  -0.212  -3.8331  -0.0858  -1.1903
 5H  C6   C   CR16  0  -0.211  -4.2498   0.8485   0.9978
 5H  C8   C   CR6   0  -0.121  -4.7098   0.2733  -0.1787
 5H  BR1  BR  BR    0  -0.044  -6.5613  -0.0187  -0.4059
 5H  N1   N   NR5   0  -0.368   2.2779  -1.0917   0.8419
 5H  C9   C   CR5   0   0.045   1.5619  -2.1879   0.4009
 5H  C14  C   CR15  0  -0.559   0.0847  -0.2108   1.2226
 5H  C7   C   CR5   0   0.647   1.5691  -0.0296   1.4040
 5H  C3   C   CR16  0  -0.289  -2.8889   1.0600   1.1551
 5H  S1   S   S2    0   0.214  -0.1353  -1.8553   0.4751
 5H  S2   S   S1    0  -0.158   2.1766  -3.5957  -0.1146
 5H  O1   O   O     0  -0.367   2.1005   0.8930   1.9525
 5H  H22  H   HNC1  0   0.439   4.0262  -0.8795   1.7900
 5H  H25  H   HCR6  0   0.298   2.3824   0.8039  -2.0086
 5H  H26  H   HCR6  0   0.279   1.5523   3.1192  -2.0482
 5H  H27  H   HCR6  0   0.277   2.6168   4.8444  -0.6333
 5H  H29  H   HCR6  0   0.278   4.5190   4.2514   0.8288
 5H  H30  H   HCR6  0   0.289   5.3468   1.9359   0.9055
 5H  H11  H   HCH2  0   0.282   0.0026   0.9363  -0.6045
 5H  H12  H   HCH2  0   0.297  -0.3183   1.8564   0.8597
 5H  H4   H   HCR6  0   0.268  -1.7894  -0.1403  -1.8066
 5H  H5   H   HCR6  0   0.282  -4.1903  -0.5306  -2.1091
 5H  H6   H   HCR6  0   0.282  -4.9332   1.1342   1.7859
 5H  H14  H   HCR5  0   0.368  -0.3822  -0.2156   2.2099
 5H  H3   H   HCR6  0   0.268  -2.5319   1.5121   2.0727

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
 5H  S19  O20  double    1.448  0.020  1.448
 5H  S19  O21  double    1.446  0.020  1.446
 5H  S19  N22  single    1.693  0.020  1.693
 5H  S19  C24  single    1.762  0.020  1.762
 5H  N22  N1   single    1.364  0.020  1.364
 5H  N22  H22  single    0.890  0.020  1.040
 5H  C24  C25  aromatic  1.389  0.020  1.389
 5H  C24  C30  aromatic  1.389  0.020  1.389
 5H  C25  C26  aromatic  1.387  0.020  1.387
 5H  C25  H25  single    0.930  0.020  1.080
 5H  C26  C27  aromatic  1.388  0.020  1.388
 5H  C26  H26  single    0.930  0.020  1.080
 5H  C27  C29  aromatic  1.390  0.020  1.390
 5H  C27  H27  single    0.930  0.020  1.080
 5H  C29  C30  aromatic  1.385  0.020  1.385
 5H  C29  H29  single    0.930  0.020  1.080
 5H  C30  H30  single    0.930  0.020  1.080
 5H  C1   C2   single    1.501  0.020  1.501
 5H  C1   C14  single    1.533  0.020  1.533
 5H  C1   H11  single    0.970  0.020  1.090
 5H  C1   H12  single    0.970  0.020  1.090
 5H  C2   C4   aromatic  1.391  0.020  1.391
 5H  C2   C3   aromatic  1.392  0.020  1.392
 5H  C4   C5   aromatic  1.388  0.020  1.388
 5H  C4   H4   single    0.930  0.020  1.080
 5H  C5   C8   aromatic  1.386  0.020  1.386
 5H  C5   H5   single    0.930  0.020  1.080
 5H  C6   C8   aromatic  1.388  0.020  1.388
 5H  C6   C3   aromatic  1.386  0.020  1.386
 5H  C6   H6   single    0.930  0.020  1.080
 5H  C8   BR1  single    1.888  0.020  1.888
 5H  N1   C9   single    1.382  0.020  1.382
 5H  N1   C7   single    1.395  0.020  1.395
 5H  C9   S1   single    1.731  0.020  1.731
 5H  C9   S2   double    1.620  0.020  1.620
 5H  C14  C7   single    1.506  0.020  1.506
 5H  C14  S1   single    1.820  0.020  1.820
 5H  C14  H14  single    0.970  0.020  1.090
 5H  C7   O1   double    1.198  0.020  1.198
 5H  C3   H3   single    0.930  0.020  1.080

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
 5H  C24  S19  N22  106.47  3.000
 5H  C24  S19  O21  108.09  3.000
 5H  N22  S19  O21  105.90  3.000
 5H  C24  S19  O20  110.16  3.000
 5H  N22  S19  O20  103.22  3.000
 5H  O21  S19  O20  121.84  3.000
 5H  H22  N22  N1   113.51  3.000
 5H  H22  N22  S19  114.71  3.000
 5H  N1   N22  S19  116.13  3.000
 5H  C30  C24  C25  121.88  3.000
 5H  C30  C24  S19  119.11  3.000
 5H  C25  C24  S19  118.97  3.000
 5H  H25  C25  C26  119.95  3.000
 5H  H25  C25  C24  121.34  3.000
 5H  C26  C25  C24  118.71  3.000
 5H  H26  C26  C27  120.35  3.000
 5H  H26  C26  C25  119.53  3.000
 5H  C27  C26  C25  120.12  3.000
 5H  H27  C27  C29  119.79  3.000
 5H  H27  C27  C26  119.81  3.000
 5H  C29  C27  C26  120.40  3.000
 5H  H29  C29  C30  119.59  3.000
 5H  H29  C29  C27  120.21  3.000
 5H  C30  C29  C27  120.20  3.000
 5H  H30  C30  C29  120.03  3.000
 5H  H30  C30  C24  121.28  3.000
 5H  C29  C30  C24  118.68  3.000
 5H  H12  C1   H11  107.34  3.000
 5H  H12  C1   C14  107.82  3.000
 5H  H11  C1   C14  109.54  3.000
 5H  H12  C1   C2   110.50  3.000
 5H  H11  C1   C2   110.32  3.000
 5H  C14  C1   C2   111.20  3.000
 5H  C3   C2   C4   118.69  3.000
 5H  C3   C2   C1   120.47  3.000
 5H  C4   C2   C1   120.81  3.000
 5H  H4   C4   C5   119.02  3.000
 5H  H4   C4   C2   119.90  3.000
 5H  C5   C4   C2   121.07  3.000
 5H  H5   C5   C8   121.18  3.000
 5H  H5   C5   C4   119.79  3.000
 5H  C8   C5   C4   119.03  3.000
 5H  H6   C6   C3   119.83  3.000
 5H  H6   C6   C8   121.17  3.000
 5H  C3   C6   C8   119.00  3.000
 5H  BR1  C8   C6   119.41  3.000
 5H  BR1  C8   C5   119.50  3.000
 5H  C6   C8   C5   121.09  3.000
 5H  C7   N1   C9   117.99  3.000
 5H  C7   N1   N22  121.04  3.000
 5H  C9   N1   N22  120.44  3.000
 5H  S2   C9   S1   123.54  3.000
 5H  S2   C9   N1   126.46  3.000
 5H  S1   C9   N1   110.00  3.000
 5H  H14  C14  S1   108.40  3.000
 5H  H14  C14  C7   108.24  3.000
 5H  S1   C14  C7   106.10  3.000
 5H  H14  C14  C1   110.30  3.000
 5H  S1   C14  C1   112.32  3.000
 5H  C7   C14  C1   111.30  3.000
 5H  O1   C7   C14  125.81  3.000
 5H  O1   C7   N1   123.06  3.000
 5H  C14  C7   N1   111.14  3.000
 5H  H3   C3   C6   118.90  3.000
 5H  H3   C3   C2   119.98  3.000
 5H  C6   C3   C2   121.12  3.000
 5H  C14  S1   C9    94.17  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
 5H  CONST_01  C27  C26  C25  C24    0.00   0.0  0
 5H  CONST_02  C27  C29  C30  C24    0.00   0.0  0
 5H  CONST_03  C29  C30  C24  C25    0.00   0.0  0
 5H  CONST_04  C29  C27  C26  C25    0.00   0.0  0
 5H  CONST_05  C30  C24  C25  C26    0.00   0.0  0
 5H  CONST_06  C30  C29  C27  C26    0.00   0.0  0
 5H  CONST_07  C8   C5   C4   C2     0.00   0.0  0
 5H  CONST_08  C8   C6   C3   C2     0.00   0.0  0
 5H  CONST_09  C6   C3   C2   C4     0.00   0.0  0
 5H  CONST_10  C6   C8   C5   C4     0.00   0.0  0
 5H  CONST_11  C3   C2   C4   C5     0.00   0.0  0
 5H  CONST_12  C3   C6   C8   C5     0.00   0.0  0
 5H  CONST_13  C14  C7   N1   C9     0.00   0.0  0
 5H  CONST_14  C26  C25  C24  S19  180.00   0.0  0
 5H  CONST_15  C29  C30  C24  S19  180.00   0.0  0
 5H  CONST_16  C5   C4   C2   C1   180.00   0.0  0
 5H  CONST_17  C6   C3   C2   C1   180.00   0.0  0
 5H  CONST_18  BR1  C8   C5   C4   180.00   0.0  0
 5H  CONST_19  C3   C6   C8   BR1  180.00   0.0  0
 5H  CONST_20  C14  C7   N1   N22  180.00   0.0  0
 5H  CONST_21  O1   C7   N1   C9   180.00   0.0  0
 5H  CONST_22  H26  C26  C25  C24  180.00   0.0  0
 5H  CONST_23  H29  C29  C30  C24  180.00   0.0  0
 5H  CONST_24  H30  C30  C24  C25  180.00   0.0  0
 5H  CONST_25  H27  C27  C26  C25  180.00   0.0  0
 5H  CONST_26  H25  C25  C26  C27  180.00   0.0  0
 5H  CONST_27  H5   C5   C4   C2   180.00   0.0  0
 5H  CONST_28  H6   C6   C3   C2   180.00   0.0  0
 5H  CONST_29  H3   C3   C2   C4   180.00   0.0  0
 5H  CONST_30  H4   C4   C5   C8   180.00   0.0  0
 5H  CONST_31  O1   C7   N1   N22    0.00   0.0  0
 5H  Var_01    S1   C9   N1   C7     7.78  30.0  1
 5H  Var_02    C14  C1   C2   C4   -98.98  30.0  2
 5H  Var_03    S2   C9   S1   C14  176.56  30.0  1
 5H  Var_04    C9   N1   N22  S19   97.13  30.0  2
 5H  Var_05    C25  C24  S19  O20  154.35  30.0  2
 5H  Var_06    N1   N22  S19  C24   57.84  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 5H  chir_01  C14  C1  C7  S1  positiv

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
 5H  plan-1  S19  0.020
 5H  plan-1  C24  0.020
 5H  plan-1  C25  0.020
 5H  plan-1  C26  0.020
 5H  plan-1  C27  0.020
 5H  plan-1  C29  0.020
 5H  plan-1  C30  0.020
 5H  plan-1  H25  0.020
 5H  plan-1  H26  0.020
 5H  plan-1  H27  0.020
 5H  plan-1  H29  0.020
 5H  plan-1  H30  0.020
 5H  plan-2  C1   0.020
 5H  plan-2  C2   0.020
 5H  plan-2  C4   0.020
 5H  plan-2  C5   0.020
 5H  plan-2  C6   0.020
 5H  plan-2  C8   0.020
 5H  plan-2  BR1  0.020
 5H  plan-2  C3   0.020
 5H  plan-2  H4   0.020
 5H  plan-2  H5   0.020
 5H  plan-2  H6   0.020
 5H  plan-2  H3   0.020
 5H  plan-3  N22  0.020
 5H  plan-3  N1   0.020
 5H  plan-3  C9   0.020
 5H  plan-3  C14  0.020
 5H  plan-3  C7   0.020
 5H  plan-3  O1   0.020

