# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 07:38:59 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)c3ccccc3O)C(O)=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
 488  488  '(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid'  ligand  37  21  .  2022-11-17  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_488
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
 488  C1    C  CR6   0   0.363   3.0669   1.5439  -0.1048
 488  N1    N  N     0  -0.490   0.8437  -0.1801   0.2362
 488  O1    O  OH1   0  -0.630   1.8973   2.1624   0.0351
 488  S1    S  S2    0   0.075   2.1151  -2.4438   0.2353
 488  C2    C  CR16  0  -0.343   4.2116   2.3260  -0.2782
 488  N2    N  NR5   0  -0.367  -2.0112   0.5122   0.0742
 488  S2    S  S2    0  -0.044  -2.8247  -2.0223   0.2537
 488  C3    C  CR16  0  -0.237   5.4483   1.7314  -0.4352
 488  C4    C  CR16  0  -0.270   5.5818   0.3439  -0.4258
 488  C5    C  CR16  0  -0.311   4.4574  -0.4365  -0.2545
 488  C6    C  CR6   0  -0.080   3.1928   0.1373  -0.0870
 488  C12   C  CR5   0   0.196   2.0077  -0.6845   0.1122
 488  C13   C  CH2   0  -0.596   0.3057  -2.5407   0.1187
 488  C14   C  CR15  0  -0.104  -0.1910  -1.1468   0.5342
 488  C15   C  CR15  0  -0.201  -1.4741  -0.7882  -0.1914
 488  C16   C  CH2   0  -0.560  -4.1013  -0.7356   0.1034
 488  C17   C  CR15  0  -0.218  -3.3469   0.4654  -0.4925
 488  C19   C  C     0   0.535  -4.1168   1.7639  -0.3886
 488  O20   O  O     0  -0.422  -5.2836   1.8258  -0.0988
 488  O21   O  OH1   0  -0.578  -3.3752   2.8092  -0.7132
 488  HO1   H  HOH1  0   0.476   1.1906   1.4712   0.1356
 488  H2    H  HCR6  0   0.269   4.1129   3.4041  -0.2899
 488  H3    H  HCR6  0   0.267   6.3211   2.3569  -0.5707
 488  H4    H  HCR6  0   0.262   6.5514  -0.1166  -0.5545
 488  H5    H  HCR6  0   0.263   4.5609  -1.5151  -0.2549
 488  H13   H  HCH2  0   0.300   0.0340  -2.7850  -0.9092
 488  H13A  H  HCH2  0   0.308  -0.0594  -3.3234   0.7796
 488  H14   H  HCR5  0   0.289  -0.3630  -1.1374   1.6163
 488  H15   H  HCR5  0   0.295  -1.3060  -0.8805  -1.2676
 488  H16   H  HCH2  0   0.292  -4.9018  -1.0715  -0.5525
 488  H16A  H  HCH2  0   0.276  -4.5238  -0.5124   1.0824
 488  H17   H  HCR5  0   0.319  -3.2350   0.2810  -1.5692
 488  H18   H  HCH3  0   0.261  -0.9600   1.0293   1.8081
 488  H18A  H  HCH3  0   0.260  -2.4643   1.8781   1.5964
 488  H18B  H  HCH3  0   0.228  -2.4852   0.1972   2.1494
 488  H161  H  HOH1  0   0.488  -3.9040   3.6207  -0.6671
 488  C18   C  CH3   0  -0.570  -1.9891   0.9062   1.4762

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
 488  C1   O1    single    1.330  0.020  1.330
 488  C1   C2    aromatic  1.397  0.020  1.397
 488  C1   C6    aromatic  1.412  0.020  1.412
 488  N1   C12   double    1.275  0.020  1.275
 488  N1   C14   single    1.447  0.020  1.447
 488  O1   HO1   single    0.850  0.020  0.980
 488  S1   C12   single    1.767  0.020  1.767
 488  S1   C13   single    1.816  0.020  1.816
 488  C2   C3    aromatic  1.381  0.020  1.381
 488  C2   H2    single    0.930  0.020  1.080
 488  N2   C15   single    1.432  0.020  1.432
 488  N2   C17   single    1.452  0.020  1.452
 488  N2   C18   single    1.457  0.020  1.457
 488  S2   C15   single    1.883  0.020  1.883
 488  S2   C16   single    1.819  0.020  1.819
 488  C3   C4    aromatic  1.394  0.020  1.394
 488  C3   H3    single    0.930  0.020  1.080
 488  C4   C5    aromatic  1.379  0.020  1.379
 488  C4   H4    single    0.930  0.020  1.080
 488  C5   C6    aromatic  1.399  0.020  1.399
 488  C5   H5    single    0.930  0.020  1.080
 488  C6   C12   single    1.456  0.020  1.456
 488  C13  C14   single    1.537  0.020  1.537
 488  C13  H13   single    0.970  0.020  1.090
 488  C13  H13A  single    0.970  0.020  1.090
 488  C14  C15   single    1.517  0.020  1.517
 488  C14  H14   single    0.970  0.020  1.090
 488  C15  H15   single    0.970  0.020  1.090
 488  C16  C17   single    1.538  0.020  1.538
 488  C16  H16   single    0.970  0.020  1.090
 488  C16  H16A  single    0.970  0.020  1.090
 488  C17  C19   single    1.513  0.020  1.513
 488  C17  H17   single    0.970  0.020  1.090
 488  C18  H18   single    0.970  0.020  1.090
 488  C18  H18A  single    0.970  0.020  1.090
 488  C18  H18B  single    0.970  0.020  1.090
 488  C19  O20   double    1.204  0.020  1.204
 488  C19  O21   single    1.322  0.020  1.322
 488  O21  H161  single    0.850  0.020  0.980

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
 488  C6    C1   C2    119.08  3.000
 488  C6    C1   O1    122.68  3.000
 488  C2    C1   O1    118.24  3.000
 488  C14   N1   C12   114.12  3.000
 488  HO1   O1   C1    108.21  3.000
 488  C13   S1   C12    89.32  3.000
 488  H2    C2   C3    120.60  3.000
 488  H2    C2   C1    118.95  3.000
 488  C3    C2   C1    120.44  3.000
 488  C18   N2   C17   113.48  3.000
 488  C18   N2   C15   114.74  3.000
 488  C17   N2   C15   104.09  3.000
 488  C16   S2   C15    91.16  3.000
 488  H3    C3   C4    119.92  3.000
 488  H3    C3   C2    119.17  3.000
 488  C4    C3   C2    120.90  3.000
 488  H4    C4   C5    120.32  3.000
 488  H4    C4   C3    120.61  3.000
 488  C5    C4   C3    119.07  3.000
 488  H5    C5   C6    119.65  3.000
 488  H5    C5   C4    119.03  3.000
 488  C6    C5   C4    121.32  3.000
 488  C12   C6   C5    121.39  3.000
 488  C12   C6   C1    119.43  3.000
 488  C5    C6   C1    119.18  3.000
 488  C6    C12  S1    121.47  3.000
 488  C6    C12  N1    122.23  3.000
 488  S1    C12  N1    116.28  3.000
 488  H13A  C13  H13   109.14  3.000
 488  H13A  C13  C14   112.33  3.000
 488  H13   C13  C14   112.16  3.000
 488  H13A  C13  S1    109.51  3.000
 488  H13   C13  S1    108.70  3.000
 488  C14   C13  S1    104.85  3.000
 488  H14   C14  C15   109.72  3.000
 488  H14   C14  C13   108.99  3.000
 488  C15   C14  C13   111.00  3.000
 488  H14   C14  N1    108.06  3.000
 488  C15   C14  N1    110.39  3.000
 488  C13   C14  N1    108.61  3.000
 488  H15   C15  C14   108.71  3.000
 488  H15   C15  S2    106.72  3.000
 488  C14   C15  S2    109.80  3.000
 488  H15   C15  N2    108.48  3.000
 488  C14   C15  N2    116.31  3.000
 488  S2    C15  N2    106.40  3.000
 488  H16A  C16  H16   108.65  3.000
 488  H16A  C16  C17   112.23  3.000
 488  H16   C16  C17   111.60  3.000
 488  H16A  C16  S2    110.06  3.000
 488  H16   C16  S2    110.36  3.000
 488  C17   C16  S2    103.89  3.000
 488  H17   C17  C19   105.27  3.000
 488  H17   C17  C16   107.38  3.000
 488  C19   C17  C16   113.19  3.000
 488  H17   C17  N2    107.12  3.000
 488  C19   C17  N2    114.44  3.000
 488  C16   C17  N2    108.98  3.000
 488  O21   C19  O20   124.20  3.000
 488  O21   C19  C17   112.10  3.000
 488  O20   C19  C17   123.63  3.000
 488  H161  O21  C19   110.12  3.000
 488  H18B  C18  H18A  108.19  3.000
 488  H18B  C18  H18   108.29  3.000
 488  H18A  C18  H18   106.16  3.000
 488  H18B  C18  N2    114.16  3.000
 488  H18A  C18  N2    109.95  3.000
 488  H18   C18  N2    109.78  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
 488  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 488  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 488  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 488  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 488  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 488  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 488  CONST_07  C12   C6   C1   C2   180.00   0.0  0
 488  CONST_08  C12   C6   C5   C4   180.00   0.0  0
 488  CONST_09  C3    C2   C1   O1   180.00   0.0  0
 488  CONST_10  C5    C6   C1   O1   180.00   0.0  0
 488  CONST_11  C12   C6   C1   O1     0.00   0.0  0
 488  CONST_12  H3    C3   C2   C1   180.00   0.0  0
 488  CONST_13  H5    C5   C6   C1   180.00   0.0  0
 488  CONST_14  H4    C4   C3   C2   180.00   0.0  0
 488  CONST_15  H2    C2   C3   C4   180.00   0.0  0
 488  CONST_16  H161  O21  C19  C17  180.00   0.0  0
 488  Var_01    N1    C12  C6   C1     1.97  30.0  2
 488  Var_02    C14   C13  S1   C12  -21.25  30.0  1
 488  Var_03    C17   C16  S2   C15    8.50  30.0  1
 488  Var_04    H18   C18  N2   C15   66.77  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
 488  chir_01  C14  N1  C13  C15  positiv
 488  chir_02  C15  S2  N2   C14  negativ
 488  chir_03  C17  N2  C19  C16  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
 488  plan-1  C17   0.020
 488  plan-1  C19   0.020
 488  plan-1  O20   0.020
 488  plan-1  O21   0.020
 488  plan-1  H161  0.020
 488  plan-2  C1    0.020
 488  plan-2  O1    0.020
 488  plan-2  C2    0.020
 488  plan-2  C3    0.020
 488  plan-2  C4    0.020
 488  plan-2  C5    0.020
 488  plan-2  C6    0.020
 488  plan-2  C12   0.020
 488  plan-2  H2    0.020
 488  plan-2  H3    0.020
 488  plan-2  H4    0.020
 488  plan-2  H5    0.020

