# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:11:16 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2ccccc2)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
#
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
 1S6  1S6  '(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid'  ligand  48  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1S6
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
 1S6  C    C  C1     0   0.182   1.1339  -1.8403  -1.2773
 1S6  N    N  NH1    0  -0.632  -0.3440  -0.3620  -0.0336
 1S6  CA   C  CH1    0  -0.192   0.8753  -0.4260  -0.7856
 1S6  CB   C  CH1    0  -0.218   2.0453   0.1000   0.0408
 1S6  CAI  C  CR16   0  -0.255  -4.6961   4.0527  -1.4008
 1S6  CAJ  C  CR16   0  -0.240  -3.3997   3.7394  -1.0154
 1S6  CAK  C  CR16   0  -0.242  -5.7190   3.1370  -1.1929
 1S6  CAL  C  CR16   0  -0.302  -3.1246   2.5125  -0.4304
 1S6  CAM  C  CR16   0  -0.283  -5.4478   1.9096  -0.6071
 1S6  NAN  N  N      0  -0.171  -4.7110  -0.2304   1.2524
 1S6  NAP  N  NH1    0  -0.560   3.1843   0.4409  -0.7596
 1S6  OAQ  O  O      0  -0.330  -4.1519  -1.3948   1.6793
 1S6  SAR  S  S2     0  -0.048   2.6050  -1.1800   1.2798
 1S6  CAT  C  C      0   0.436   4.6230   1.6038   0.9121
 1S6  CAV  C  CR5    0   0.440  -2.9518  -1.5630   1.1273
 1S6  CAW  C  CR6    0   0.067  -4.1464   1.5885  -0.2231
 1S6  CAX  C  CR5    0   0.277  -3.8609   0.3034   0.4215
 1S6  CAY  C  CR5    0  -0.339  -2.6952  -0.5057   0.3122
 1S6  CBB  C  CH1    0  -0.212   4.4045   0.3582   0.0260
 1S6  CBC  C  CT     0  -0.201   4.3789  -0.9763   0.8363
 1S6  OXT  O  O      0  -0.358   0.3183  -2.7216  -1.2344
 1S6  H1   H  H      0   0.203   2.1238  -2.0027  -1.7352
 1S6  H2   H  HNH1   0   0.412  -0.2956  -0.4478   0.9705
 1S6  H3   H  HCH1   0   0.315   0.7875   0.2155  -1.6721
 1S6  H4   H  HCH1   0   0.301   1.7203   0.9691   0.6075
 1S6  H5   H  HCH3   0   0.278  -2.6499  -3.3251   2.2854
 1S6  H6   H  HCH3   0   0.281  -2.2427  -3.4860   0.5752
 1S6  H7   H  HCH3   0   0.261  -1.1677  -2.6102   1.6495
 1S6  H15  H  HCR6   0   0.263  -4.9097   5.0080  -1.8618
 1S6  H16  H  HCR6   0   0.264  -2.5999   4.4515  -1.1672
 1S6  H17  H  HCR6   0   0.264  -6.7316   3.3761  -1.4898
 1S6  H18  H  HCR6   0   0.258  -2.1135   2.2928  -0.1119
 1S6  H19  H  HCR6   0   0.260  -6.2470   1.1957  -0.4571
 1S6  H20  H  HNH1   0   0.358   3.2690  -0.1786  -1.5565
 1S6  H22  H  HCH1   0   0.252   5.2410   0.3053  -0.6752
 1S6  CAB  C  CH3    0  -0.623   4.8167  -2.1342  -0.0578
 1S6  CAC  C  CH3    0  -0.635   5.2243  -0.9582   2.1027
 1S6  OAE  O  O      0  -0.585   3.6170   2.1564   1.3959
 1S6  OAH  O  OC    -1  -0.611   5.8105   1.9466   1.0685
 1S6  CAU  C  C      0   0.470  -1.5552  -0.3460  -0.6201
 1S6  CAA  C  CH3    0  -0.752  -2.2140  -2.8116   1.4308
 1S6  H8   H  HCH3   0   0.224   4.2475  -2.1714  -0.9874
 1S6  H9   H  HCH3   0   0.234   5.8728  -2.0297  -0.3182
 1S6  H10  H  HCH3   0   0.239   4.6888  -3.0930   0.4455
 1S6  H11  H  HCH3   0   0.234   5.1899  -1.9273   2.6020
 1S6  H12  H  HCH3   0   0.235   6.2657  -0.7484   1.8552
 1S6  H13  H  HCH3   0   0.239   4.8826  -0.2057   2.8109
 1S6  OAF  O  O      0  -0.456  -1.7249  -0.2097  -1.8192

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
 1S6  CAA  CAV  single    1.482  0.020  1.482
 1S6  OAQ  CAV  aromatic  1.332  0.020  1.332
 1S6  OAQ  NAN  aromatic  1.360  0.020  1.360
 1S6  CAV  CAY  aromatic  1.359  0.020  1.359
 1S6  NAN  CAX  aromatic  1.303  0.020  1.303
 1S6  OAF  CAU  double    1.219  0.020  1.219
 1S6  CAY  CAU  single    1.481  0.020  1.481
 1S6  CAY  CAX  aromatic  1.423  0.020  1.423
 1S6  CAU  N    single    1.346  0.020  1.346
 1S6  CAX  CAW  single    1.466  0.020  1.466
 1S6  CAM  CAW  aromatic  1.394  0.020  1.394
 1S6  CAM  CAK  aromatic  1.387  0.020  1.387
 1S6  N    CA   single    1.434  0.020  1.434
 1S6  CAW  CAL  aromatic  1.393  0.020  1.393
 1S6  CA   C    single    1.519  0.020  1.519
 1S6  CA   CB   single    1.526  0.020  1.526
 1S6  CAK  CAI  aromatic  1.389  0.020  1.389
 1S6  C    OXT  double    1.202  0.020  1.202
 1S6  CAL  CAJ  aromatic  1.387  0.020  1.387
 1S6  CB   SAR  single    1.867  0.020  1.867
 1S6  CB   NAP  single    1.433  0.020  1.433
 1S6  SAR  CBC  single    1.840  0.020  1.840
 1S6  CAI  CAJ  aromatic  1.388  0.020  1.388
 1S6  NAP  CBB  single    1.454  0.020  1.454
 1S6  CBC  CBB  single    1.561  0.020  1.561
 1S6  CBC  CAB  single    1.527  0.020  1.527
 1S6  CBC  CAC  single    1.523  0.020  1.523
 1S6  CBB  CAT  single    1.544  0.020  1.544
 1S6  CAT  OAE  deloc     1.246  0.020  1.246
 1S6  CAT  OAH  deloc     1.246  0.020  1.246
 1S6  C    H1   single    0.930  0.020  1.080
 1S6  N    H2   single    0.860  0.020  1.020
 1S6  CA   H3   single    0.970  0.020  1.090
 1S6  CB   H4   single    0.970  0.020  1.090
 1S6  CAA  H5   single    0.970  0.020  1.090
 1S6  CAA  H6   single    0.970  0.020  1.090
 1S6  CAA  H7   single    0.970  0.020  1.090
 1S6  CAB  H8   single    0.970  0.020  1.090
 1S6  CAB  H9   single    0.970  0.020  1.090
 1S6  CAB  H10  single    0.970  0.020  1.090
 1S6  CAC  H11  single    0.970  0.020  1.090
 1S6  CAC  H12  single    0.970  0.020  1.090
 1S6  CAC  H13  single    0.970  0.020  1.090
 1S6  CAI  H15  single    0.930  0.020  1.080
 1S6  CAJ  H16  single    0.930  0.020  1.080
 1S6  CAK  H17  single    0.930  0.020  1.080
 1S6  CAL  H18  single    0.930  0.020  1.080
 1S6  CAM  H19  single    0.930  0.020  1.080
 1S6  NAP  H20  single    0.890  0.020  1.040
 1S6  CBB  H22  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
 1S6  H1   C    OXT  121.07  3.000
 1S6  H1   C    CA   115.10  3.000
 1S6  OXT  C    CA   123.75  3.000
 1S6  H2   N    CAU  118.55  3.000
 1S6  H2   N    CA   118.51  3.000
 1S6  CAU  N    CA   122.50  3.000
 1S6  H3   CA   CB   107.29  3.000
 1S6  H3   CA   N    109.23  3.000
 1S6  CB   CA   N    110.64  3.000
 1S6  H3   CA   C    107.23  3.000
 1S6  CB   CA   C    111.45  3.000
 1S6  N    CA   C    110.85  3.000
 1S6  H4   CB   SAR  106.96  3.000
 1S6  H4   CB   NAP  109.79  3.000
 1S6  SAR  CB   NAP  107.18  3.000
 1S6  H4   CB   CA   109.19  3.000
 1S6  NAP  CB   CA   112.88  3.000
 1S6  SAR  CB   CA   110.66  3.000
 1S6  H15  CAI  CAK  120.04  3.000
 1S6  H15  CAI  CAJ  120.13  3.000
 1S6  CAK  CAI  CAJ  119.83  3.000
 1S6  H16  CAJ  CAL  119.67  3.000
 1S6  H16  CAJ  CAI  120.19  3.000
 1S6  CAL  CAJ  CAI  120.13  3.000
 1S6  H17  CAK  CAM  119.64  3.000
 1S6  H17  CAK  CAI  120.17  3.000
 1S6  CAM  CAK  CAI  120.19  3.000
 1S6  H18  CAL  CAW  120.45  3.000
 1S6  H18  CAL  CAJ  119.26  3.000
 1S6  CAW  CAL  CAJ  120.27  3.000
 1S6  H19  CAM  CAW  119.95  3.000
 1S6  H19  CAM  CAK  119.87  3.000
 1S6  CAW  CAM  CAK  120.18  3.000
 1S6  CAX  NAN  OAQ  106.42  3.000
 1S6  H20  NAP  CBB  108.68  3.000
 1S6  H20  NAP  CB   111.13  3.000
 1S6  CBB  NAP  CB   110.60  3.000
 1S6  CAV  OAQ  NAN  110.39  3.000
 1S6  CBC  SAR  CB    93.05  3.000
 1S6  CBB  CAT  OAH  115.40  3.000
 1S6  OAH  CAT  OAE  126.79  3.000
 1S6  CBB  CAT  OAE  117.80  3.000
 1S6  CAY  CAV  OAQ  108.69  3.000
 1S6  CAY  CAV  CAA  133.18  3.000
 1S6  OAQ  CAV  CAA  118.05  3.000
 1S6  CAX  CAW  CAM  120.32  3.000
 1S6  CAM  CAW  CAL  119.40  3.000
 1S6  CAX  CAW  CAL  120.26  3.000
 1S6  CAY  CAX  CAW  128.63  3.000
 1S6  CAW  CAX  NAN  120.83  3.000
 1S6  CAY  CAX  NAN  110.51  3.000
 1S6  CAX  CAY  CAV  103.98  3.000
 1S6  CAX  CAY  CAU  128.13  3.000
 1S6  CAV  CAY  CAU  127.33  3.000
 1S6  H22  CBB  CBC  107.70  3.000
 1S6  H22  CBB  CAT  107.40  3.000
 1S6  CBC  CBB  CAT  113.20  3.000
 1S6  H22  CBB  NAP  107.37  3.000
 1S6  CAT  CBB  NAP  112.52  3.000
 1S6  CBC  CBB  NAP  108.38  3.000
 1S6  CBB  CBC  SAR  103.62  3.000
 1S6  CBB  CBC  CAC  114.35  3.000
 1S6  SAR  CBC  CAC  109.64  3.000
 1S6  CAC  CBC  CAB  109.68  3.000
 1S6  CBB  CBC  CAB  109.85  3.000
 1S6  SAR  CBC  CAB  109.49  3.000
 1S6  H10  CAB  H9   107.91  3.000
 1S6  H10  CAB  H8   107.59  3.000
 1S6  H9   CAB  H8   107.73  3.000
 1S6  H10  CAB  CBC  111.28  3.000
 1S6  H9   CAB  CBC  110.13  3.000
 1S6  H8   CAB  CBC  112.04  3.000
 1S6  H13  CAC  H12  108.33  3.000
 1S6  H13  CAC  H11  107.86  3.000
 1S6  H12  CAC  H11  107.75  3.000
 1S6  H13  CAC  CBC  112.03  3.000
 1S6  H12  CAC  CBC  110.10  3.000
 1S6  H11  CAC  CBC  110.65  3.000
 1S6  CAY  CAU  OAF  121.61  3.000
 1S6  CAY  CAU  N    114.65  3.000
 1S6  OAF  CAU  N    123.74  3.000
 1S6  H7   CAA  H6   107.32  3.000
 1S6  H7   CAA  H5   108.35  3.000
 1S6  H6   CAA  H5   108.30  3.000
 1S6  H7   CAA  CAV  111.35  3.000
 1S6  H6   CAA  CAV  110.34  3.000
 1S6  H5   CAA  CAV  111.05  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
 1S6  CONST_01  CAW  CAM  CAK  CAI    0.00   0.0  0
 1S6  CONST_02  CAW  CAL  CAJ  CAI    0.00   0.0  0
 1S6  CONST_03  CAX  CAW  CAL  CAJ  180.00   0.0  0
 1S6  CONST_04  CAM  CAW  CAL  CAJ    0.00   0.0  0
 1S6  CONST_05  CAM  CAK  CAI  CAJ    0.00   0.0  0
 1S6  CONST_06  CAX  CAW  CAM  CAK  180.00   0.0  0
 1S6  CONST_07  CAL  CAW  CAM  CAK    0.00   0.0  0
 1S6  CONST_08  CAL  CAJ  CAI  CAK    0.00   0.0  0
 1S6  CONST_13  CAY  CAV  OAQ  NAN    0.00   0.0  0
 1S6  CONST_14  CAV  CAY  CAX  NAN    0.00   0.0  0
 1S6  CONST_15  CAX  CAY  CAV  OAQ    0.00   0.0  0
 1S6  CONST_16  CAY  CAX  NAN  OAQ    0.00   0.0  0
 1S6  CONST_17  CAW  CAX  NAN  OAQ  180.00   0.0  0
 1S6  CONST_18  CAX  NAN  OAQ  CAV    0.00   0.0  0
 1S6  CONST_19  CAW  CAX  CAY  CAV  180.00   0.0  0
 1S6  CONST_20  NAN  OAQ  CAV  CAA  180.00   0.0  0
 1S6  CONST_21  CAX  CAY  CAV  CAA  180.00   0.0  0
 1S6  CONST_22  CAU  CAY  CAX  NAN  180.00   0.0  0
 1S6  CONST_23  CAU  CAY  CAV  OAQ  180.00   0.0  0
 1S6  CONST_24  CAW  CAX  CAY  CAU    0.00   0.0  0
 1S6  CONST_25  H19  CAM  CAK  CAI  180.00   0.0  0
 1S6  CONST_26  H18  CAL  CAJ  CAI  180.00   0.0  0
 1S6  CONST_27  H17  CAK  CAI  CAJ  180.00   0.0  0
 1S6  CONST_28  H16  CAJ  CAI  CAK  180.00   0.0  0
 1S6  CONST_29  H15  CAI  CAJ  CAL  180.00   0.0  0
 1S6  CONST_30  CAY  CAU  N    CA   180.00   0.0  0
 1S6  CONST_31  H2   N    CAU  CAY    0.00   0.0  0
 1S6  CONST_32  OAF  CAU  N    CA     0.00   0.0  0
 1S6  Var_01    CBB  CBC  SAR  CB    14.92  30.0  1
 1S6  Var_02    CAV  CAY  CAU  N    -60.70  30.0  3
 1S6  Var_03    H5   CAA  CAV  OAQ  -14.94  30.0  2
 1S6  Var_04    H8   CAB  CBC  SAR   60.77  30.0  3
 1S6  Var_05    H11  CAC  CBC  SAR   66.06  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
 1S6  chir_01  CA   N    C    CB   positiv
 1S6  chir_02  CB   SAR  NAP  CA   negativ
 1S6  chir_03  CBB  NAP  CBC  CAT  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
 1S6  plan-1  NAN  0.020
 1S6  plan-1  OAQ  0.020
 1S6  plan-1  CAV  0.020
 1S6  plan-1  CAW  0.020
 1S6  plan-1  CAX  0.020
 1S6  plan-1  CAY  0.020
 1S6  plan-1  CAU  0.020
 1S6  plan-1  CAA  0.020
 1S6  plan-2  CAI  0.020
 1S6  plan-2  CAJ  0.020
 1S6  plan-2  CAK  0.020
 1S6  plan-2  CAL  0.020
 1S6  plan-2  CAM  0.020
 1S6  plan-2  CAW  0.020
 1S6  plan-2  CAX  0.020
 1S6  plan-2  H15  0.020
 1S6  plan-2  H16  0.020
 1S6  plan-2  H17  0.020
 1S6  plan-2  H18  0.020
 1S6  plan-2  H19  0.020
 1S6  plan-3  N    0.020
 1S6  plan-3  CA   0.020
 1S6  plan-3  CAY  0.020
 1S6  plan-3  H2   0.020
 1S6  plan-3  CAU  0.020
 1S6  plan-3  OAF  0.020
 1S6  plan-4  CAT  0.020
 1S6  plan-4  CBB  0.020
 1S6  plan-4  OAE  0.020
 1S6  plan-4  OAH  0.020
 1S6  plan-5  C    0.020
 1S6  plan-5  CA   0.020
 1S6  plan-5  OXT  0.020
 1S6  plan-5  H1   0.020

