# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 13:21:42 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@]1(CS)N[C@@H](C(O)=O)C(C)(C)S1
#
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
 QST  QST  '(2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid'  ligand  34  17  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QST
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
 QST  C02  C  CH2   0  -0.542  26.6757   3.1848  15.4818
 QST  C03  C  CT    0  -0.164  28.0984   2.7786  15.8664
 QST  C04  C  C     0   0.658  28.9425   2.6358  14.5948
 QST  C06  C  CH2   0  -0.201  29.0943   1.4641  12.5330
 QST  C07  C  CH3   0  -0.689  30.2415   0.5005  12.7379
 QST  C10  C  CT    0  -0.225  29.1585   1.7898  18.1452
 QST  C11  C  CH3   0  -0.630  30.2368   0.7632  18.4629
 QST  C12  C  CH3   0  -0.636  28.2476   2.0149  19.3453
 QST  C13  C  CH1   0  -0.115  29.7241   3.1095  17.5675
 QST  C14  C  C     0   0.525  30.1838   4.0713  18.6439
 QST  N17  N  NH1   0  -0.575  28.6478   3.7010  16.8144
 QST  O05  O  O2    0  -0.451  28.4116   1.7602  13.7651
 QST  O08  O  O     0  -0.434  29.9507   3.2620  14.3903
 QST  O15  O  O     0  -0.422  29.6430   5.1112  18.9124
 QST  O16  O  OH1   0  -0.585  31.2748   3.6268  19.2506
 QST  S01  S  S2    0  -0.213  25.7319   3.6036  16.9777
 QST  S09  S  S2    0   0.080  28.1758   1.1580  16.7194
 QST  H1   H  HCH2  0   0.286  26.7182   4.0547  14.8222
 QST  H2   H  HCH2  0   0.296  26.1699   2.3848  14.9460
 QST  H3   H  HCH2  0   0.242  29.4284   2.3891  12.0615
 QST  H4   H  HCH2  0   0.253  28.3274   1.0207  11.9010
 QST  H5   H  HCH3  0   0.244  30.6524   0.2310  11.7647
 QST  H6   H  HCH3  0   0.239  31.0451   0.9381  13.3282
 QST  H7   H  HCH3  0   0.238  29.9074  -0.4151  13.2253
 QST  H8   H  HCH3  0   0.245  30.8002   1.0556  19.3483
 QST  H9   H  HCH3  0   0.244  29.7895  -0.2090  18.6731
 QST  H10  H  HCH3  0   0.240  30.9330   0.6420  17.6328
 QST  H11  H  HCH3  0   0.232  28.8264   2.3323  20.2164
 QST  H12  H  HCH3  0   0.258  27.4867   2.7644  19.1373
 QST  H13  H  HCH3  0   0.245  27.7445   1.0866  19.6160
 QST  H14  H  HCH1  0   0.278  30.6037   2.8591  16.9556
 QST  H15  H  HNH1  0   0.375  28.9005   4.5818  16.3826
 QST  H17  H  HOH1  0   0.487  31.5474   4.2454  19.9453
 QST  H18  H  HSH1  0   0.215  24.5260   3.3664  16.4483

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
 QST  C07  C06  single  1.512  0.020  1.512
 QST  C06  O05  single  1.439  0.020  1.439
 QST  O05  C04  single  1.318  0.020  1.318
 QST  O08  C04  double  1.204  0.020  1.204
 QST  C04  C03  single  1.533  0.020  1.533
 QST  C02  C03  single  1.529  0.020  1.529
 QST  C02  S01  single  1.818  0.020  1.818
 QST  C03  N17  single  1.432  0.020  1.432
 QST  C03  S09  single  1.833  0.020  1.833
 QST  N17  C13  single  1.441  0.020  1.441
 QST  S09  C10  single  1.843  0.020  1.843
 QST  C13  C10  single  1.548  0.020  1.548
 QST  C13  C14  single  1.515  0.020  1.515
 QST  C10  C11  single  1.522  0.020  1.522
 QST  C10  C12  single  1.523  0.020  1.523
 QST  O15  C14  double  1.202  0.020  1.202
 QST  C14  O16  single  1.325  0.020  1.325
 QST  C02  H1   single  0.970  0.020  1.090
 QST  C02  H2   single  0.970  0.020  1.090
 QST  C06  H3   single  0.970  0.020  1.090
 QST  C06  H4   single  0.970  0.020  1.090
 QST  C07  H5   single  0.970  0.020  1.090
 QST  C07  H6   single  0.970  0.020  1.090
 QST  C07  H7   single  0.970  0.020  1.090
 QST  C11  H8   single  0.970  0.020  1.090
 QST  C11  H9   single  0.970  0.020  1.090
 QST  C11  H10  single  0.970  0.020  1.090
 QST  C12  H11  single  0.970  0.020  1.090
 QST  C12  H12  single  0.970  0.020  1.090
 QST  C12  H13  single  0.970  0.020  1.090
 QST  C13  H14  single  0.970  0.020  1.090
 QST  N17  H15  single  0.890  0.020  1.040
 QST  O16  H17  single  0.850  0.020  0.980
 QST  S01  H18  single  1.200  0.020  1.300

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
 QST  H2   C02  H1   107.84  3.000
 QST  H2   C02  S01  109.48  3.000
 QST  H1   C02  S01  109.49  3.000
 QST  H2   C02  C03  111.18  3.000
 QST  H1   C02  C03  109.10  3.000
 QST  S01  C02  C03  109.72  3.000
 QST  S09  C03  N17  104.19  3.000
 QST  S09  C03  C04  106.28  3.000
 QST  N17  C03  C04  113.44  3.000
 QST  S09  C03  C02  113.03  3.000
 QST  N17  C03  C02  110.63  3.000
 QST  C04  C03  C02  109.18  3.000
 QST  O08  C04  O05  125.15  3.000
 QST  O08  C04  C03  123.60  3.000
 QST  O05  C04  C03  111.24  3.000
 QST  H4   C06  H3   108.08  3.000
 QST  H4   C06  O05  104.29  3.000
 QST  H3   C06  O05  109.93  3.000
 QST  H4   C06  C07  110.71  3.000
 QST  H3   C06  C07  111.51  3.000
 QST  O05  C06  C07  112.02  3.000
 QST  H7   C07  H6   108.75  3.000
 QST  H7   C07  H5   107.88  3.000
 QST  H6   C07  H5   107.76  3.000
 QST  H7   C07  C06  111.31  3.000
 QST  H6   C07  C06  112.17  3.000
 QST  H5   C07  C06  108.81  3.000
 QST  S09  C10  C13  101.44  3.000
 QST  C13  C10  C12  112.74  3.000
 QST  S09  C10  C12  109.95  3.000
 QST  C12  C10  C11  111.03  3.000
 QST  C13  C10  C11  113.21  3.000
 QST  S09  C10  C11  107.93  3.000
 QST  H10  C11  H9   108.03  3.000
 QST  H10  C11  H8   108.57  3.000
 QST  H9   C11  H8   107.14  3.000
 QST  H10  C11  C10  111.62  3.000
 QST  H9   C11  C10  110.54  3.000
 QST  H8   C11  C10  110.79  3.000
 QST  H13  C12  H12  108.13  3.000
 QST  H13  C12  H11  107.09  3.000
 QST  H12  C12  H11  108.83  3.000
 QST  H13  C12  C10  110.23  3.000
 QST  H12  C12  C10  111.67  3.000
 QST  H11  C12  C10  110.74  3.000
 QST  H14  C13  N17  113.57  3.000
 QST  H14  C13  C14  107.28  3.000
 QST  N17  C13  C14  109.73  3.000
 QST  H14  C13  C10  107.80  3.000
 QST  C14  C13  C10  112.77  3.000
 QST  N17  C13  C10  105.79  3.000
 QST  O16  C14  O15  123.93  3.000
 QST  O16  C14  C13  111.23  3.000
 QST  O15  C14  C13  124.84  3.000
 QST  H15  N17  C13  113.17  3.000
 QST  H15  N17  C03  111.94  3.000
 QST  C13  N17  C03  111.61  3.000
 QST  C06  O05  C04  118.98  3.000
 QST  H17  O16  C14  110.22  3.000
 QST  H18  S01  C02   95.83  3.000
 QST  C10  S09  C03   94.56  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
 QST  CONST_01  H17  O16  C14  C13  180.00   0.0  0
 QST  Var_01    C13  C10  S09  C03  -18.24  30.0  1
 QST  Var_02    H8   C11  C10  C13   72.78  30.0  3
 QST  Var_03    H11  C12  C10  C13  -71.02  30.0  3
 QST  Var_04    C07  C06  O05  C04   79.40  30.0  1
 QST  Var_05    O08  C04  O05  C06    2.77  30.0  3
 QST  Var_06    H5   C07  C06  O05  174.06  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
 QST  chir_01  C03  C02  N17  S09  negativ
 QST  chir_02  C13  N17  C10  C14  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
 QST  plan-1  C13  0.020
 QST  plan-1  C14  0.020
 QST  plan-1  O15  0.020
 QST  plan-1  O16  0.020
 QST  plan-1  H17  0.020
 QST  plan-2  C03  0.020
 QST  plan-2  C04  0.020
 QST  plan-2  O05  0.020
 QST  plan-2  O08  0.020

