# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 14:00:09 2022
#   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  33  17  .  2022-08-10  2022-08-10
;
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  26.6476   3.2133  15.4323
 QST  C03  C  CT     0  -0.144  28.0742   2.8058  15.8061
 QST  C04  C  C      0   0.644  28.9040   2.6841  14.5222
 QST  C06  C  CH2    0  -0.198  29.0653   1.4928  12.4715
 QST  C07  C  CH3    0  -0.688  30.1576   0.4718  12.7024
 QST  C10  C  CT     0  -0.199  29.1762   1.7779  18.0463
 QST  C11  C  CH3    0  -0.629  30.2645   0.7513  18.3220
 QST  C12  C  CH3    0  -0.628  28.2862   1.9664  19.2678
 QST  C13  C  CH1    0  -0.133  29.7265   3.1105  17.5018
 QST  C14  C  C      0   0.399  30.2683   4.0425  18.6150
 QST  N17  N  NH1    0  -0.576  28.6232   3.7018  16.7740
 QST  O05  O  O2     0  -0.454  28.3705   1.8060  13.6894
 QST  O08  O  O      0  -0.430  29.9027   3.3186  14.3016
 QST  O15  O  O      0  -0.586  29.6663   5.1110  18.8126
 QST  O16  O  OC    -1  -0.597  31.2822   3.6236  19.2078
 QST  S01  S  S2     0  -0.220  25.7036   3.6043  16.9375
 QST  S09  S  S2     0   0.032  28.1569   1.1666  16.6275
 QST  H1   H  HCH2   0   0.280  26.6845   4.0977  14.7913
 QST  H2   H  HCH2   0   0.291  26.1409   2.4233  14.8823
 QST  H3   H  HCH2   0   0.238  29.4591   2.4026  12.0173
 QST  H4   H  HCH2   0   0.249  28.2970   1.0934  11.8118
 QST  H5   H  HCH3   0   0.242  30.6016   0.2001  11.7444
 QST  H6   H  HCH3   0   0.238  30.9519   0.8600  13.3389
 QST  H7   H  HCH3   0   0.237  29.7609  -0.4364  13.1558
 QST  H8   H  HCH3   0   0.239  30.8912   1.0925  19.1441
 QST  H9   H  HCH3   0   0.227  29.8357  -0.2126  18.6006
 QST  H10  H  HCH3   0   0.228  30.8992   0.5995  17.4485
 QST  H11  H  HCH3   0   0.226  28.8861   2.2622  20.1309
 QST  H12  H  HCH3   0   0.241  27.5296   2.7283  19.0915
 QST  H13  H  HCH3   0   0.229  27.7785   1.0358  19.5241
 QST  H14  H  HCH1   0   0.219  30.5740   2.8651  16.8434
 QST  H15  H  HNH1   0   0.356  28.8494   4.6068  16.3813
 QST  H18  H  HSH1   0   0.210  24.4967   3.3746  16.4055

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  1.513  0.020  1.513
 QST  C06  O05  single  1.437  0.020  1.437
 QST  O05  C04  single  1.323  0.020  1.323
 QST  O08  C04  double  1.204  0.020  1.204
 QST  C04  C03  single  1.534  0.020  1.534
 QST  C02  C03  single  1.530  0.020  1.530
 QST  C02  S01  single  1.819  0.020  1.819
 QST  C03  N17  single  1.429  0.020  1.429
 QST  C03  S09  single  1.835  0.020  1.835
 QST  N17  C13  single  1.448  0.020  1.448
 QST  S09  C10  single  1.851  0.020  1.851
 QST  C13  C10  single  1.541  0.020  1.541
 QST  C13  C14  single  1.550  0.020  1.550
 QST  C10  C11  single  1.521  0.020  1.521
 QST  C10  C12  single  1.523  0.020  1.523
 QST  O15  C14  deloc   1.242  0.020  1.242
 QST  C14  O16  deloc   1.247  0.020  1.247
 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  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   107.87  3.000
 QST  H2   C02  S01  109.43  3.000
 QST  H1   C02  S01  109.20  3.000
 QST  H2   C02  C03  111.37  3.000
 QST  H1   C02  C03  109.11  3.000
 QST  S01  C02  C03  109.81  3.000
 QST  S09  C03  N17  103.87  3.000
 QST  S09  C03  C04  106.23  3.000
 QST  N17  C03  C04  114.14  3.000
 QST  S09  C03  C02  112.91  3.000
 QST  N17  C03  C02  110.90  3.000
 QST  C04  C03  C02  108.73  3.000
 QST  O08  C04  O05  124.70  3.000
 QST  O08  C04  C03  124.10  3.000
 QST  O05  C04  C03  111.20  3.000
 QST  H4   C06  H3   107.98  3.000
 QST  H4   C06  O05  104.62  3.000
 QST  H3   C06  O05  110.23  3.000
 QST  H4   C06  C07  110.76  3.000
 QST  H3   C06  C07  111.46  3.000
 QST  O05  C06  C07  111.52  3.000
 QST  H7   C07  H6   108.62  3.000
 QST  H7   C07  H5   107.82  3.000
 QST  H6   C07  H5   107.77  3.000
 QST  H7   C07  C06  111.29  3.000
 QST  H6   C07  C06  112.03  3.000
 QST  H5   C07  C06  109.16  3.000
 QST  S09  C10  C13  102.21  3.000
 QST  C13  C10  C12  112.64  3.000
 QST  S09  C10  C12  109.50  3.000
 QST  C12  C10  C11  110.87  3.000
 QST  C13  C10  C11  113.09  3.000
 QST  S09  C10  C11  108.06  3.000
 QST  H10  C11  H9   108.08  3.000
 QST  H10  C11  H8   108.27  3.000
 QST  H9   C11  H8   108.08  3.000
 QST  H10  C11  C10  111.42  3.000
 QST  H9   C11  C10  111.18  3.000
 QST  H8   C11  C10  109.70  3.000
 QST  H13  C12  H12  108.18  3.000
 QST  H13  C12  H11  107.53  3.000
 QST  H12  C12  H11  108.69  3.000
 QST  H13  C12  C10  110.79  3.000
 QST  H12  C12  C10  111.28  3.000
 QST  H11  C12  C10  110.26  3.000
 QST  H14  C13  N17  112.15  3.000
 QST  H14  C13  C14  107.13  3.000
 QST  N17  C13  C14  112.45  3.000
 QST  H14  C13  C10  107.06  3.000
 QST  C14  C13  C10  113.02  3.000
 QST  N17  C13  C10  104.98  3.000
 QST  O16  C14  O15  127.40  3.000
 QST  O16  C14  C13  115.07  3.000
 QST  O15  C14  C13  117.53  3.000
 QST  H15  N17  C13  112.95  3.000
 QST  H15  N17  C03  112.57  3.000
 QST  C13  N17  C03  112.16  3.000
 QST  C06  O05  C04  118.91  3.000
 QST  H18  S01  C02   95.86  3.000
 QST  C10  S09  C03   94.18  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  Var_01  C13  C10  S09  C03  -17.49  30.0  1
 QST  Var_02  H8   C11  C10  C13   66.74  30.0  3
 QST  Var_03  H11  C12  C10  C13  -70.81  30.0  3
 QST  Var_04  C07  C06  O05  C04   81.77  30.0  1
 QST  Var_05  O08  C04  O05  C06    4.99  30.0  3
 QST  Var_06  H5   C07  C06  O05  175.25  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-2  C03  0.020
 QST  plan-2  C04  0.020
 QST  plan-2  O05  0.020
 QST  plan-2  O08  0.020

