# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 17:14:17 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (5R)-5-phenyl-1,3-thiazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=O)[C@H](S1)c2ccccc2
#
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
 7QS  7QS  (5R)-5-phenyl-1,3-thiazolidine-2,4-dione  ligand  20  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7QS
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
 7QS  C1   C  CR16  0  -0.259   3.6838   0.4718  -0.6320
 7QS  C2   C  CR16  0  -0.240   3.4955  -0.1235   0.6063
 7QS  C6   C  CR16  0  -0.242   2.5827   0.8139  -1.4095
 7QS  C3   C  CR16  0  -0.306   2.2095  -0.3823   1.0652
 7QS  C5   C  CR16  0  -0.278   1.3006   0.5614  -0.9493
 7QS  C4   C  CR6   0   0.201   1.1078  -0.0432   0.2906
 7QS  C8   C  CR5   0   0.614  -0.9906  -1.3352  -0.1360
 7QS  C11  C  CR5   0   0.406  -2.5733   0.4172  -0.1600
 7QS  C7   C  CR15  0  -0.677  -0.2768  -0.3551   0.7865
 7QS  N10  N  NR15  0  -0.653  -2.1836  -0.8337  -0.5734
 7QS  O9   O  O     0  -0.394  -0.5441  -2.4104  -0.4386
 7QS  O12  O  O     0  -0.396  -3.5915   0.9695  -0.4711
 7QS  S13  S  S2    0   0.100  -1.3499   1.1104   0.9071
 7QS  H1   H  HCR6  0   0.263   4.6842   0.6712  -0.9926
 7QS  H2   H  HCR6  0   0.263   4.3479  -0.3869   1.2186
 7QS  H3   H  HCR6  0   0.263   2.7250   1.2809  -2.3752
 7QS  H4   H  HCR6  0   0.264   2.0657  -0.8500   2.0316
 7QS  H5   H  HCR6  0   0.259   0.4503   0.8414  -1.5608
 7QS  H6   H  HCR5  0   0.369  -0.2230  -0.8206   1.7734
 7QS  H7   H  HNR5  0   0.443  -2.7736  -1.3631  -1.2051

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
 7QS  C1   C6   aromatic  1.391  0.020  1.391
 7QS  C1   C2   aromatic  1.387  0.020  1.387
 7QS  C6   C5   aromatic  1.385  0.020  1.385
 7QS  C2   C3   aromatic  1.390  0.020  1.390
 7QS  O9   C8   double    1.203  0.020  1.203
 7QS  C5   C4   aromatic  1.393  0.020  1.393
 7QS  C3   C4   aromatic  1.389  0.020  1.389
 7QS  C4   C7   single    1.503  0.020  1.503
 7QS  C8   N10  single    1.366  0.020  1.366
 7QS  C8   C7   single    1.523  0.020  1.523
 7QS  N10  C11  single    1.374  0.020  1.374
 7QS  C7   S13  single    1.820  0.020  1.820
 7QS  C11  O12  double    1.199  0.020  1.199
 7QS  C11  S13  single    1.765  0.020  1.765
 7QS  C1   H1   single    0.930  0.020  1.080
 7QS  C2   H2   single    0.930  0.020  1.080
 7QS  C6   H3   single    0.930  0.020  1.080
 7QS  C3   H4   single    0.930  0.020  1.080
 7QS  C5   H5   single    0.930  0.020  1.080
 7QS  C7   H6   single    0.970  0.020  1.090
 7QS  N10  H7   single    0.860  0.020  1.020

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
 7QS  H1   C1   C6   120.02  3.000
 7QS  H1   C1   C2   120.15  3.000
 7QS  C6   C1   C2   119.82  3.000
 7QS  H2   C2   C3   119.79  3.000
 7QS  H2   C2   C1   120.19  3.000
 7QS  C3   C2   C1   120.03  3.000
 7QS  H3   C6   C5   119.79  3.000
 7QS  H3   C6   C1   120.07  3.000
 7QS  C5   C6   C1   120.14  3.000
 7QS  H4   C3   C4   119.85  3.000
 7QS  H4   C3   C2   119.86  3.000
 7QS  C4   C3   C2   120.29  3.000
 7QS  H5   C5   C4   120.38  3.000
 7QS  H5   C5   C6   119.43  3.000
 7QS  C4   C5   C6   120.19  3.000
 7QS  C7   C4   C5   120.74  3.000
 7QS  C7   C4   C3   119.74  3.000
 7QS  C5   C4   C3   119.52  3.000
 7QS  O9   C8   N10  124.87  3.000
 7QS  N10  C8   C7   111.53  3.000
 7QS  O9   C8   C7   123.60  3.000
 7QS  S13  C11  O12  124.35  3.000
 7QS  S13  C11  N10  110.05  3.000
 7QS  O12  C11  N10  125.59  3.000
 7QS  H6   C7   S13  108.19  3.000
 7QS  H6   C7   C8   107.21  3.000
 7QS  S13  C7   C8   106.37  3.000
 7QS  H6   C7   C4   109.94  3.000
 7QS  S13  C7   C4   113.44  3.000
 7QS  C8   C7   C4   111.43  3.000
 7QS  H7   N10  C11  119.86  3.000
 7QS  H7   N10  C8   121.08  3.000
 7QS  C11  N10  C8   119.05  3.000
 7QS  C7   S13  C11   93.00  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
 7QS  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 7QS  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 7QS  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 7QS  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 7QS  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 7QS  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 7QS  CONST_07  C7   C4   C3   C2   180.00   0.0  0
 7QS  CONST_08  C7   C4   C5   C6   180.00   0.0  0
 7QS  CONST_09  C7   C8   N10  C11    0.00   0.0  0
 7QS  CONST_10  O9   C8   N10  C11  180.00   0.0  0
 7QS  CONST_11  H5   C5   C6   C1   180.00   0.0  0
 7QS  CONST_12  H4   C3   C2   C1   180.00   0.0  0
 7QS  CONST_13  H3   C6   C1   C2   180.00   0.0  0
 7QS  CONST_14  H2   C2   C1   C6   180.00   0.0  0
 7QS  CONST_15  H1   C1   C2   C3   180.00   0.0  0
 7QS  CONST_16  H7   N10  C8   C7   180.00   0.0  0
 7QS  Var_01    S13  C11  N10  C8    -0.02  30.0  1
 7QS  Var_02    N10  C11  S13  C7    -0.12  30.0  1

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
 7QS  chir_01  C7  C4  C8  S13  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
 7QS  plan-1  C1   0.020
 7QS  plan-1  C2   0.020
 7QS  plan-1  C6   0.020
 7QS  plan-1  C3   0.020
 7QS  plan-1  C5   0.020
 7QS  plan-1  C4   0.020
 7QS  plan-1  C7   0.020
 7QS  plan-1  H1   0.020
 7QS  plan-1  H2   0.020
 7QS  plan-1  H3   0.020
 7QS  plan-1  H4   0.020
 7QS  plan-1  H5   0.020
 7QS  plan-2  C8   0.020
 7QS  plan-2  C11  0.020
 7QS  plan-2  C7   0.020
 7QS  plan-2  N10  0.020
 7QS  plan-2  O9   0.020
 7QS  plan-2  H7   0.020
 7QS  plan-3  C11  0.020
 7QS  plan-3  N10  0.020
 7QS  plan-3  O12  0.020
 7QS  plan-3  S13  0.020

