# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:26:57 2022
#   Inital geometry file: a 110 line input string
#   Ligand name: (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)COc2ccccc2)C=O
#
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
 35P  35P  '(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid'  ligand  43  24  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_35P
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
 35P  C24  C  CR16   0  -0.345   6.3079   0.6263  -0.3904
 35P  C23  C  CR16   0  -0.240   7.5610   0.0736  -0.1958
 35P  C22  C  CR16   0  -0.280   7.6962  -1.2160   0.3095
 35P  C21  C  CR16   0  -0.241   6.5571  -1.9409   0.6188
 35P  C20  C  CR16   0  -0.377   5.2890  -1.3998   0.4292
 35P  C19  C  CR6    0   0.384   5.1632  -0.1101  -0.0792
 35P  O1   O  O2     0  -0.465   3.9844   0.5113  -0.3009
 35P  C2   C  CH2    0  -0.305   2.8011  -0.2010  -0.0727
 35P  C3   C  C      0   0.523   1.6418   0.6869  -0.4919
 35P  O18  O  O      0  -0.468   1.7905   1.6950  -1.1539
 35P  N4   N  NH1    0  -0.637   0.4421   0.2131  -0.1058
 35P  C5   C  CH1    0  -0.194  -0.7817   0.9172  -0.3644
 35P  C6   C  C1     0   0.182  -1.0102   2.0263   0.6467
 35P  O17  O  O      0  -0.363  -0.1826   2.3948   1.4364
 35P  C8   C  CH1    0  -0.211  -1.9621  -0.0521  -0.3935
 35P  N7   N  NH1    0  -0.562  -3.1136   0.4798  -1.0587
 35P  S11  S  S2     0  -0.049  -2.4865  -0.4961   1.3418
 35P  C10  C  CT     0  -0.197  -4.2697  -0.2272   0.9804
 35P  C12  C  CH3    0  -0.638  -5.0873  -1.3555   1.5969
 35P  C15  C  CH3    0  -0.628  -4.7173   1.1077   1.5715
 35P  C9   C  CH1    0  -0.212  -4.3270  -0.1633  -0.5796
 35P  C13  C  C      0   0.436  -4.5556  -1.5458  -1.2274
 35P  O14  O  O      0  -0.587  -3.5538  -2.2513  -1.4538
 35P  O16  O  OC    -1  -0.610  -5.7438  -1.8428  -1.4539
 35P  H1   H  HCR6   0   0.263   6.2036   1.6293  -0.7857
 35P  H2   H  HCR6   0   0.258   8.4403   0.6550  -0.4416
 35P  H3   H  HCR6   0   0.254   8.6773  -1.6457   0.4608
 35P  H4   H  HCR6   0   0.260   6.6435  -2.9445   1.0150
 35P  H5   H  HCR6   0   0.281   4.4223  -1.9944   0.6850
 35P  H6   H  HCH2   0   0.271   2.7632  -1.1241  -0.6655
 35P  H7   H  HCH2   0   0.260   2.6928  -0.4850   0.9806
 35P  H8   H  HNH1   0   0.409   0.4142  -0.5661   0.5352
 35P  H9   H  HCH1   0   0.313  -0.7183   1.3895  -1.3527
 35P  H10  H  H      0   0.199  -1.9954   2.5186   0.5830
 35P  H11  H  HCH1   0   0.299  -1.6536  -0.9747  -0.8775
 35P  H12  H  HNH1   0   0.358  -3.1905   1.4796  -0.9175
 35P  H14  H  HCH3   0   0.234  -5.0168  -1.3268   2.6850
 35P  H15  H  HCH3   0   0.234  -6.1398  -1.2475   1.3314
 35P  H16  H  HCH3   0   0.239  -4.7481  -2.3352   1.2655
 35P  H17  H  HCH3   0   0.226  -4.2010   1.9549   1.1187
 35P  H18  H  HCH3   0   0.234  -5.7885   1.2469   1.4069
 35P  H19  H  HCH3   0   0.240  -4.5357   1.1469   2.6458
 35P  H20  H  HCH1   0   0.252  -5.1693   0.4768  -0.8541

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
 35P  C6   O17  double    1.202  0.020  1.202
 35P  C6   C5   single    1.518  0.020  1.518
 35P  C5   N4   single    1.435  0.020  1.435
 35P  C5   C8   single    1.528  0.020  1.528
 35P  N4   C3   single    1.346  0.020  1.346
 35P  C8   N7   single    1.432  0.020  1.432
 35P  C8   S11  single    1.866  0.020  1.866
 35P  C3   C2   single    1.519  0.020  1.519
 35P  C3   O18  double    1.215  0.020  1.215
 35P  C2   O1   single    1.400  0.020  1.400
 35P  N7   C9   single    1.454  0.020  1.454
 35P  O1   C19  single    1.351  0.020  1.351
 35P  C9   C13  single    1.544  0.020  1.544
 35P  C9   C10  single    1.562  0.020  1.562
 35P  O14  C13  deloc     1.246  0.020  1.246
 35P  S11  C10  single    1.839  0.020  1.839
 35P  C13  O16  deloc     1.246  0.020  1.246
 35P  C24  C19  aromatic  1.396  0.020  1.396
 35P  C24  C23  aromatic  1.383  0.020  1.383
 35P  C19  C20  aromatic  1.392  0.020  1.392
 35P  C10  C12  single    1.524  0.020  1.524
 35P  C10  C15  single    1.527  0.020  1.527
 35P  C23  C22  aromatic  1.392  0.020  1.392
 35P  C20  C21  aromatic  1.392  0.020  1.392
 35P  C22  C21  aromatic  1.385  0.020  1.385
 35P  C24  H1   single    0.930  0.020  1.080
 35P  C23  H2   single    0.930  0.020  1.080
 35P  C22  H3   single    0.930  0.020  1.080
 35P  C21  H4   single    0.930  0.020  1.080
 35P  C20  H5   single    0.930  0.020  1.080
 35P  C2   H6   single    0.970  0.020  1.090
 35P  C2   H7   single    0.970  0.020  1.090
 35P  N4   H8   single    0.860  0.020  1.020
 35P  C5   H9   single    0.970  0.020  1.090
 35P  C6   H10  single    0.930  0.020  1.080
 35P  C8   H11  single    0.970  0.020  1.090
 35P  N7   H12  single    0.890  0.020  1.040
 35P  C12  H14  single    0.970  0.020  1.090
 35P  C12  H15  single    0.970  0.020  1.090
 35P  C12  H16  single    0.970  0.020  1.090
 35P  C15  H17  single    0.970  0.020  1.090
 35P  C15  H18  single    0.970  0.020  1.090
 35P  C15  H19  single    0.970  0.020  1.090
 35P  C9   H20  single    0.970  0.020  1.090

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
 35P  H1   C24  C19  119.40  3.000
 35P  H1   C24  C23  120.57  3.000
 35P  C19  C24  C23  120.03  3.000
 35P  H2   C23  C22  120.08  3.000
 35P  H2   C23  C24  119.30  3.000
 35P  C22  C23  C24  120.62  3.000
 35P  H3   C22  C21  120.45  3.000
 35P  H3   C22  C23  120.46  3.000
 35P  C21  C22  C23  119.08  3.000
 35P  H4   C21  C20  118.89  3.000
 35P  H4   C21  C22  120.08  3.000
 35P  C20  C21  C22  121.03  3.000
 35P  H5   C20  C19  121.55  3.000
 35P  H5   C20  C21  118.96  3.000
 35P  C19  C20  C21  119.49  3.000
 35P  O1   C19  C20  124.40  3.000
 35P  C20  C19  C24  119.74  3.000
 35P  O1   C19  C24  115.86  3.000
 35P  C2   O1   C19  118.48  3.000
 35P  H7   C2   H6   107.32  3.000
 35P  H7   C2   C3   109.95  3.000
 35P  H6   C2   C3   108.43  3.000
 35P  H7   C2   O1   111.83  3.000
 35P  H6   C2   O1   111.65  3.000
 35P  C3   C2   O1   107.62  3.000
 35P  N4   C3   O18  123.87  3.000
 35P  O18  C3   C2   122.81  3.000
 35P  N4   C3   C2   113.27  3.000
 35P  H8   N4   C5   118.00  3.000
 35P  H8   N4   C3   118.58  3.000
 35P  C5   N4   C3   122.37  3.000
 35P  H9   C5   C8   107.50  3.000
 35P  H9   C5   C6   107.11  3.000
 35P  C8   C5   C6   111.10  3.000
 35P  H9   C5   N4   108.91  3.000
 35P  C8   C5   N4   110.55  3.000
 35P  C6   C5   N4   111.51  3.000
 35P  H10  C6   O17  121.07  3.000
 35P  H10  C6   C5   114.96  3.000
 35P  O17  C6   C5   123.92  3.000
 35P  H11  C8   S11  106.97  3.000
 35P  H11  C8   N7   109.68  3.000
 35P  S11  C8   N7   107.11  3.000
 35P  H11  C8   C5   109.14  3.000
 35P  S11  C8   C5   110.51  3.000
 35P  N7   C8   C5   113.23  3.000
 35P  H12  N7   C9   109.11  3.000
 35P  H12  N7   C8   111.29  3.000
 35P  C9   N7   C8   110.70  3.000
 35P  C10  S11  C8    93.15  3.000
 35P  C9   C10  C15  109.88  3.000
 35P  C15  C10  C12  109.48  3.000
 35P  C9   C10  C12  114.50  3.000
 35P  C15  C10  S11  109.63  3.000
 35P  C12  C10  S11  109.42  3.000
 35P  C9   C10  S11  103.76  3.000
 35P  H16  C12  H15  108.40  3.000
 35P  H16  C12  H14  107.90  3.000
 35P  H15  C12  H14  107.60  3.000
 35P  H16  C12  C10  112.09  3.000
 35P  H15  C12  C10  110.24  3.000
 35P  H14  C12  C10  110.46  3.000
 35P  H19  C15  H18  107.88  3.000
 35P  H19  C15  H17  107.60  3.000
 35P  H18  C15  H17  107.62  3.000
 35P  H19  C15  C10  111.35  3.000
 35P  H18  C15  C10  109.91  3.000
 35P  H17  C15  C10  112.31  3.000
 35P  H20  C9   C13  107.76  3.000
 35P  H20  C9   C10  107.64  3.000
 35P  C13  C9   C10  112.82  3.000
 35P  H20  C9   N7   107.53  3.000
 35P  C10  C9   N7   108.44  3.000
 35P  C13  C9   N7   112.42  3.000
 35P  O16  C13  O14  126.79  3.000
 35P  O16  C13  C9   115.54  3.000
 35P  O14  C13  C9   117.66  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
 35P  CONST_01  C21  C20  C19  C24     0.00   0.0  0
 35P  CONST_02  C21  C22  C23  C24     0.00   0.0  0
 35P  CONST_03  C20  C19  C24  C23     0.00   0.0  0
 35P  CONST_04  C20  C21  C22  C23     0.00   0.0  0
 35P  CONST_05  C19  C24  C23  C22     0.00   0.0  0
 35P  CONST_06  C19  C20  C21  C22     0.00   0.0  0
 35P  CONST_07  O1   C19  C24  C23   180.00   0.0  0
 35P  CONST_08  O1   C19  C20  C21   180.00   0.0  0
 35P  CONST_09  H5   C20  C19  C24   180.00   0.0  0
 35P  CONST_10  H3   C22  C23  C24   180.00   0.0  0
 35P  CONST_11  H4   C21  C22  C23   180.00   0.0  0
 35P  CONST_12  H1   C24  C23  C22   180.00   0.0  0
 35P  CONST_13  H2   C23  C22  C21   180.00   0.0  0
 35P  CONST_14  C5   N4   C3   C2    180.00   0.0  0
 35P  CONST_15  C5   N4   C3   O18     0.00   0.0  0
 35P  CONST_16  H8   N4   C3   C2      0.00   0.0  0
 35P  Var_01    C9   C10  S11  C8     14.05  30.0  1
 35P  Var_02    H14  C12  C10  S11    65.17  30.0  3
 35P  Var_03    H17  C15  C10  S11    63.31  30.0  3
 35P  Var_04    C3   C2   O1   C19  -175.96  30.0  1
 35P  Var_05    N4   C3   C2   O1   -168.98  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
 35P  chir_01  C5  C6   N4   C8   negativ
 35P  chir_02  C8  S11  N7   C5   negativ
 35P  chir_03  C9  N7   C10  C13  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
 35P  plan-1  C24  0.020
 35P  plan-1  C23  0.020
 35P  plan-1  C22  0.020
 35P  plan-1  C21  0.020
 35P  plan-1  C20  0.020
 35P  plan-1  C19  0.020
 35P  plan-1  O1   0.020
 35P  plan-1  H1   0.020
 35P  plan-1  H2   0.020
 35P  plan-1  H3   0.020
 35P  plan-1  H4   0.020
 35P  plan-1  H5   0.020
 35P  plan-2  C2   0.020
 35P  plan-2  C3   0.020
 35P  plan-2  O18  0.020
 35P  plan-2  N4   0.020
 35P  plan-2  C5   0.020
 35P  plan-2  H8   0.020
 35P  plan-3  C9   0.020
 35P  plan-3  C13  0.020
 35P  plan-3  O14  0.020
 35P  plan-3  O16  0.020
 35P  plan-4  C5   0.020
 35P  plan-4  C6   0.020
 35P  plan-4  O17  0.020
 35P  plan-4  H10  0.020

