# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:53:56 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: (2~{S},4~{R})-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
 QT2  QT2  '(2~{S},4~{R})-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_QT2
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
 QT2  C02  C  CH2   0  -0.557  -26.8141   2.7861  -15.4709
 QT2  C03  C  CR5   0  -0.147  -28.1283   2.0691  -15.8003
 QT2  C04  C  C     0   0.669  -28.5356   1.2414  -14.5729
 QT2  C06  C  CH2   0  -0.202  -30.3337   0.4354  -13.2663
 QT2  C07  C  CH3   0  -0.687  -30.2390   1.1579  -11.9410
 QT2  C10  C  CR5   0  -0.242  -29.2891   1.3997  -18.1258
 QT2  C11  C  CH3   0  -0.634  -28.9425   1.2518  -19.6003
 QT2  C12  C  CH3   0  -0.637  -30.5154   0.5662  -17.7709
 QT2  C13  C  CR15  0  -0.099  -29.4016   2.8792  -17.6979
 QT2  C14  C  C     0   0.528  -30.7494   3.4475  -18.1009
 QT2  N17  N  NR15  0  -0.584  -29.1741   2.9336  -16.2750
 QT2  O05  O  O2    0  -0.430  -29.8304   1.2355  -14.3512
 QT2  O08  O  O     0  -0.452  -27.7244   0.6362  -13.9149
 QT2  O15  O  O     0  -0.441  -30.9964   3.7636  -19.2395
 QT2  O16  O  OH1   0  -0.570  -31.6144   3.5538  -17.1086
 QT2  S01  S  S2    0  -0.221  -26.1351   3.6371  -16.9315
 QT2  S09  S  S2    0   0.067  -27.8391   0.8510  -17.1418
 QT2  H2   H  HCH2  0   0.292  -26.0784   2.0817  -15.0905
 QT2  H1   H  HCH2  0   0.304  -26.9901   3.5301  -14.6929
 QT2  H4   H  HCH2  0   0.250  -31.3734   0.2492  -13.5290
 QT2  H3   H  HCH2  0   0.238  -29.8156  -0.5238  -13.2338
 QT2  H6   H  HCH3  0   0.243  -30.7219   0.5535  -11.1727
 QT2  H7   H  HCH3  0   0.239  -29.2065   1.3217  -11.6360
 QT2  H5   H  HCH3  0   0.237  -30.7506   2.1197  -11.9781
 QT2  H10  H  HCH3  0   0.243  -28.0691   1.8465  -19.8679
 QT2  H8   H  HCH3  0   0.246  -28.7382   0.2094  -19.8465
 QT2  H9   H  HCH3  0   0.250  -29.7792   1.5768  -20.2186
 QT2  H13  H  HCH3  0   0.257  -30.8055   0.6871  -16.7294
 QT2  H12  H  HCH3  0   0.235  -31.3659   0.8394  -18.4004
 QT2  H11  H  HCH3  0   0.247  -30.3123  -0.4895  -17.9490
 QT2  H14  H  HCR5  0   0.275  -28.6537   3.4442  -18.2692
 QT2  H15  H  HNR5  0   0.374  -29.0323   3.8831  -15.9551
 QT2  H17  H  HOH1  0   0.482  -32.4481   3.9181  -17.4444
 QT2  H18  H  HSH1  0   0.225  -25.9596   4.8297  -16.3529

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
 QT2  C11  C10  single  1.522  0.020  1.522
 QT2  O15  C14  double  1.207  0.020  1.207
 QT2  C10  C12  single  1.525  0.020  1.525
 QT2  C10  C13  single  1.544  0.020  1.544
 QT2  C10  S09  single  1.836  0.020  1.836
 QT2  C14  C13  single  1.517  0.020  1.517
 QT2  C14  O16  single  1.321  0.020  1.321
 QT2  C13  N17  single  1.442  0.020  1.442
 QT2  S09  C03  single  1.835  0.020  1.835
 QT2  S01  C02  single  1.822  0.020  1.822
 QT2  N17  C03  single  1.437  0.020  1.437
 QT2  C03  C02  single  1.533  0.020  1.533
 QT2  C03  C04  single  1.535  0.020  1.535
 QT2  C04  O05  single  1.314  0.020  1.314
 QT2  C04  O08  double  1.207  0.020  1.207
 QT2  O05  C06  single  1.439  0.020  1.439
 QT2  C06  C07  single  1.512  0.020  1.512
 QT2  C02  H2   single  0.970  0.020  1.090
 QT2  C02  H1   single  0.970  0.020  1.090
 QT2  C06  H4   single  0.970  0.020  1.090
 QT2  C06  H3   single  0.970  0.020  1.090
 QT2  C07  H6   single  0.970  0.020  1.090
 QT2  C07  H7   single  0.970  0.020  1.090
 QT2  C07  H5   single  0.970  0.020  1.090
 QT2  C11  H10  single  0.970  0.020  1.090
 QT2  C11  H8   single  0.970  0.020  1.090
 QT2  C11  H9   single  0.970  0.020  1.090
 QT2  C12  H13  single  0.970  0.020  1.090
 QT2  C12  H12  single  0.970  0.020  1.090
 QT2  C12  H11  single  0.970  0.020  1.090
 QT2  C13  H14  single  0.970  0.020  1.090
 QT2  N17  H15  single  0.890  0.020  1.040
 QT2  O16  H17  single  0.850  0.020  0.980
 QT2  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
 QT2  H1   C02  H2   107.55  3.000
 QT2  H1   C02  S01  108.26  3.000
 QT2  H2   C02  S01  109.33  3.000
 QT2  H1   C02  C03  109.51  3.000
 QT2  H2   C02  C03  110.63  3.000
 QT2  S01  C02  C03  111.45  3.000
 QT2  S09  C03  N17  105.81  3.000
 QT2  N17  C03  C04  113.28  3.000
 QT2  S09  C03  C04  105.57  3.000
 QT2  C04  C03  C02  107.92  3.000
 QT2  N17  C03  C02  114.42  3.000
 QT2  S09  C03  C02  109.42  3.000
 QT2  O08  C04  O05  124.62  3.000
 QT2  O08  C04  C03  121.85  3.000
 QT2  O05  C04  C03  113.50  3.000
 QT2  H3   C06  H4   108.09  3.000
 QT2  H3   C06  O05  110.20  3.000
 QT2  H4   C06  O05  104.31  3.000
 QT2  H3   C06  C07  111.37  3.000
 QT2  H4   C06  C07  110.67  3.000
 QT2  O05  C06  C07  111.91  3.000
 QT2  H5   C07  H7   108.77  3.000
 QT2  H5   C07  H6   107.78  3.000
 QT2  H7   C07  H6   107.82  3.000
 QT2  H5   C07  C06  111.24  3.000
 QT2  H7   C07  C06  112.12  3.000
 QT2  H6   C07  C06  108.97  3.000
 QT2  S09  C10  C13  101.26  3.000
 QT2  S09  C10  C12  110.31  3.000
 QT2  C13  C10  C12  113.62  3.000
 QT2  S09  C10  C11  108.08  3.000
 QT2  C13  C10  C11  112.22  3.000
 QT2  C12  C10  C11  110.83  3.000
 QT2  H9   C11  H8   107.50  3.000
 QT2  H9   C11  H10  108.25  3.000
 QT2  H8   C11  H10  108.42  3.000
 QT2  H9   C11  C10  110.23  3.000
 QT2  H8   C11  C10  110.75  3.000
 QT2  H10  C11  C10  111.55  3.000
 QT2  H11  C12  H12  107.04  3.000
 QT2  H11  C12  H13  108.29  3.000
 QT2  H12  C12  H13  108.43  3.000
 QT2  H11  C12  C10  109.98  3.000
 QT2  H12  C12  C10  110.81  3.000
 QT2  H13  C12  C10  112.12  3.000
 QT2  H14  C13  N17  112.75  3.000
 QT2  H14  C13  C14  105.91  3.000
 QT2  N17  C13  C14  112.84  3.000
 QT2  H14  C13  C10  107.42  3.000
 QT2  N17  C13  C10  107.34  3.000
 QT2  C14  C13  C10  110.48  3.000
 QT2  O16  C14  O15  123.61  3.000
 QT2  O16  C14  C13  114.36  3.000
 QT2  O15  C14  C13  122.03  3.000
 QT2  H15  N17  C13  111.68  3.000
 QT2  H15  N17  C03  110.98  3.000
 QT2  C13  N17  C03  114.70  3.000
 QT2  C06  O05  C04  118.33  3.000
 QT2  H17  O16  C14  109.46  3.000
 QT2  H18  S01  C02   96.81  3.000
 QT2  C10  S09  C03   93.95  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
 QT2  CONST_01  H17  O16  C14  C13  180.00   0.0  0
 QT2  Var_01    C13  C10  S09  C03   28.04  30.0  1
 QT2  Var_02    H10  C11  C10  C13   51.57  30.0  3
 QT2  Var_03    H13  C12  C10  C13  -50.31  30.0  3
 QT2  Var_04    C07  C06  O05  C04   83.46  30.0  3
 QT2  Var_05    O08  C04  O05  C06   -1.24  30.0  1
 QT2  Var_06    H6   C07  C06  O05  174.37  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
 QT2  chir_01  C03  N17  S09  C04  positiv
 QT2  chir_02  C13  N17  C10  C14  negativ

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
 QT2  plan-1  C13  0.020
 QT2  plan-1  C14  0.020
 QT2  plan-1  O15  0.020
 QT2  plan-1  O16  0.020
 QT2  plan-1  H17  0.020
 QT2  plan-2  C03  0.020
 QT2  plan-2  C04  0.020
 QT2  plan-2  O05  0.020
 QT2  plan-2  O08  0.020

