# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 19:05:47 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-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@@H]3N[C@@H](C(O)=O)C(C)(C)S3)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
 0WO  0WO  '(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  ligand  48  29  .  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_0WO
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
 0WO  C     C  C      0   0.436  -1.1947  -3.3878  -0.5363
 0WO  N     N  NH1    0  -0.587   0.4863  -1.6235  -0.2547
 0WO  OXT   O  OC     0  -0.577  -2.3977  -3.6490  -0.7082
 0WO  CA    C  CH1    0  -0.265  -0.8900  -1.9677   0.0116
 0WO  CB    C  CH1    0  -0.152  -1.8312  -0.9137  -0.5717
 0WO  CAI   C  CR16   0  -0.255   2.0517   4.4032   0.6238
 0WO  CAJ   C  CR16   0  -0.244   3.3552   4.0559   0.9569
 0WO  CAK   C  CR16   0  -0.248   1.1958   3.4447   0.0969
 0WO  CAL   C  CR16   0  -0.284   3.8005   2.7565   0.7671
 0WO  CAM   C  CR16   0  -0.309   1.6367   2.1440  -0.0943
 0WO  NAN   N  N      0  -0.172   4.6431   0.1827  -0.3438
 0WO  NAP   N  NH1    0  -0.561  -1.4621   0.4203  -0.1822
 0WO  OAQ   O  O      0  -0.336   4.7497  -1.1674  -0.4869
 0WO  SAR   S  S2     0  -0.034  -3.5756  -1.1775  -0.0040
 0WO  CAT   C  C      0   0.426  -2.9016   1.8433  -1.6438
 0WO  CAU   C  C      0   0.452   1.2868  -0.9720   0.5911
 0WO  CAV   C  CR5    0   0.441   3.5787  -1.7527  -0.2301
 0WO  CAW   C  CR6    0   0.065   2.9434   1.7904   0.2410
 0WO  CAX   C  CR5    0   0.269   3.4150   0.4192   0.0209
 0WO  CAY   C  CR5    0  -0.328   2.6765  -0.7950   0.1051
 0WO  CBB   C  CH1    0  -0.191  -2.6030   1.3180  -0.2258
 0WO  CBC   C  CT     0  -0.203  -3.8144   0.5920   0.4348
 0WO  O     O  O     -1  -0.585  -0.2214  -4.1354  -0.7362
 0WO  HN    H  HNH1   0   0.399   0.8624  -1.9052  -1.1460
 0WO  HA    H  HCH1   0   0.256  -1.0281  -1.9903   1.0982
 0WO  HB    H  HCH1   0   0.253  -1.8381  -0.9860  -1.6578
 0WO  HAA   H  HCH3   0   0.275   3.8762  -3.5830  -1.2766
 0WO  HAAA  H  HCH3   0   0.277   4.0950  -3.6958   0.4685
 0WO  HAAB  H  HCH3   0   0.264   2.4687  -3.5616  -0.2118
 0WO  HAB   H  HCH3   0   0.230  -4.4898   0.1258   2.4480
 0WO  HABA  H  HCH3   0   0.218  -2.7648   0.4513   2.3456
 0WO  HABB  H  HCH3   0   0.220  -3.9196   1.7838   2.2471
 0WO  HAC   H  HCH3   0   0.224  -5.9764   0.5313   0.4686
 0WO  HACA  H  HCH3   0   0.225  -5.3095   2.1293   0.1439
 0WO  HACB  H  HCH3   0   0.231  -5.3100   0.8946  -1.1201
 0WO  HAI   H  HCR6   0   0.261   1.7057   5.4175   0.7749
 0WO  HAJ   H  HCR6   0   0.261   4.0261   4.7977   1.3700
 0WO  HAK   H  HCR6   0   0.257   0.1806   3.7076  -0.1717
 0WO  HAL   H  HCR6   0   0.258   4.8123   2.4881   1.0418
 0WO  HAM   H  HCR6   0   0.270   0.9534   1.4175  -0.5178
 0WO  HNAP  H  HNH1   0   0.349  -1.1020   0.4029   0.7646
 0WO  HBB   H  HCH1   0   0.232  -2.3538   2.1865   0.3912
 0WO  CAB   C  CH3    0  -0.624  -3.7399   0.7455   1.9536
 0WO  CAC   C  CH3    0  -0.637  -5.1791   1.0641  -0.0525
 0WO  OAE   O  O      0  -0.592  -2.6821   1.0886  -2.6106
 0WO  OAF   O  O      0  -0.484   0.9466  -0.5427   1.6870
 0WO  OAH   O  OC    -1  -0.619  -3.3573   3.0037  -1.7003
 0WO  CAA   C  CH3    0  -0.760   3.4997  -3.2284  -0.3169

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
 0WO  O    C     deloc     1.243  0.020  1.243
 0WO  C    OXT   deloc     1.243  0.020  1.243
 0WO  C    CA    single    1.552  0.020  1.552
 0WO  CA   N     single    1.443  0.020  1.443
 0WO  N    CAU   single    1.334  0.020  1.334
 0WO  N    HN    single    0.860  0.020  1.020
 0WO  CA   CB    single    1.529  0.020  1.529
 0WO  CA   HA    single    0.970  0.020  1.090
 0WO  CB   NAP   single    1.438  0.020  1.438
 0WO  CB   SAR   single    1.853  0.020  1.853
 0WO  CB   HB    single    0.970  0.020  1.090
 0WO  CAA  CAV   single    1.480  0.020  1.480
 0WO  CAA  HAA   single    0.970  0.020  1.090
 0WO  CAA  HAAA  single    0.970  0.020  1.090
 0WO  CAA  HAAB  single    0.970  0.020  1.090
 0WO  CBC  CAB   single    1.528  0.020  1.528
 0WO  CAB  HAB   single    0.970  0.020  1.090
 0WO  CAB  HABA  single    0.970  0.020  1.090
 0WO  CAB  HABB  single    0.970  0.020  1.090
 0WO  CAC  CBC   single    1.524  0.020  1.524
 0WO  CAC  HAC   single    0.970  0.020  1.090
 0WO  CAC  HACA  single    0.970  0.020  1.090
 0WO  CAC  HACB  single    0.970  0.020  1.090
 0WO  OAE  CAT   deloc     1.246  0.020  1.246
 0WO  CAU  OAF   double    1.225  0.020  1.225
 0WO  CAT  OAH   deloc     1.248  0.020  1.248
 0WO  CAJ  CAI   aromatic  1.389  0.020  1.389
 0WO  CAI  CAK   aromatic  1.389  0.020  1.389
 0WO  CAI  HAI   single    0.930  0.020  1.080
 0WO  CAL  CAJ   aromatic  1.387  0.020  1.387
 0WO  CAJ  HAJ   single    0.930  0.020  1.080
 0WO  CAM  CAK   aromatic  1.387  0.020  1.387
 0WO  CAK  HAK   single    0.930  0.020  1.080
 0WO  CAL  CAW   aromatic  1.394  0.020  1.394
 0WO  CAL  HAL   single    0.930  0.020  1.080
 0WO  CAW  CAM   aromatic  1.395  0.020  1.395
 0WO  CAM  HAM   single    0.930  0.020  1.080
 0WO  OAQ  NAN   aromatic  1.362  0.020  1.362
 0WO  CAX  NAN   aromatic  1.303  0.020  1.303
 0WO  NAP  CBB   single    1.452  0.020  1.452
 0WO  NAP  HNAP  single    0.890  0.020  1.040
 0WO  CAV  OAQ   aromatic  1.334  0.020  1.334
 0WO  SAR  CBC   single    1.839  0.020  1.839
 0WO  CAT  CBB   single    1.541  0.020  1.541
 0WO  CAU  CAY   single    1.483  0.020  1.483
 0WO  CAV  CAY   aromatic  1.358  0.020  1.358
 0WO  CAX  CAW   single    1.467  0.020  1.467
 0WO  CAY  CAX   aromatic  1.424  0.020  1.424
 0WO  CBB  CBC   single    1.559  0.020  1.559
 0WO  CBB  HBB   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
 0WO  O     C    CA    116.94  3.000
 0WO  CA    C    OXT   115.53  3.000
 0WO  O     C    OXT   127.52  3.000
 0WO  HN    N    CAU   118.24  3.000
 0WO  HN    N    CA    116.90  3.000
 0WO  CAU   N    CA    124.86  3.000
 0WO  HA    CA   CB    108.36  3.000
 0WO  HA    CA   N     107.95  3.000
 0WO  CB    CA   N     110.63  3.000
 0WO  HA    CA   C     107.84  3.000
 0WO  CB    CA   C     112.04  3.000
 0WO  N     CA   C     109.89  3.000
 0WO  HB    CB   SAR   106.87  3.000
 0WO  HB    CB   NAP   109.49  3.000
 0WO  SAR   CB   NAP   106.90  3.000
 0WO  HB    CB   CA    109.80  3.000
 0WO  SAR   CB   CA    111.38  3.000
 0WO  NAP   CB   CA    112.23  3.000
 0WO  HAI   CAI  CAK   120.18  3.000
 0WO  HAI   CAI  CAJ   120.05  3.000
 0WO  CAK   CAI  CAJ   119.77  3.000
 0WO  HAJ   CAJ  CAL   119.70  3.000
 0WO  HAJ   CAJ  CAI   120.12  3.000
 0WO  CAL   CAJ  CAI   120.18  3.000
 0WO  HAK   CAK  CAM   119.45  3.000
 0WO  HAK   CAK  CAI   120.30  3.000
 0WO  CAM   CAK  CAI   120.25  3.000
 0WO  HAL   CAL  CAW   119.90  3.000
 0WO  HAL   CAL  CAJ   119.86  3.000
 0WO  CAW   CAL  CAJ   120.23  3.000
 0WO  HAM   CAM  CAW   120.99  3.000
 0WO  HAM   CAM  CAK   118.84  3.000
 0WO  CAW   CAM  CAK   120.17  3.000
 0WO  CAX   NAN  OAQ   106.45  3.000
 0WO  HNAP  NAP  CBB   108.53  3.000
 0WO  HNAP  NAP  CB    109.18  3.000
 0WO  CBB   NAP  CB    111.33  3.000
 0WO  CAV   OAQ  NAN   110.24  3.000
 0WO  CBC   SAR  CB     93.35  3.000
 0WO  CBB   CAT  OAH   115.43  3.000
 0WO  CBB   CAT  OAE   118.24  3.000
 0WO  OAH   CAT  OAE   126.33  3.000
 0WO  CAY   CAU  OAF   120.77  3.000
 0WO  CAY   CAU  N     114.38  3.000
 0WO  OAF   CAU  N     124.85  3.000
 0WO  CAY   CAV  OAQ   108.74  3.000
 0WO  CAY   CAV  CAA   133.02  3.000
 0WO  OAQ   CAV  CAA   118.22  3.000
 0WO  CAX   CAW  CAM   120.15  3.000
 0WO  CAX   CAW  CAL   120.45  3.000
 0WO  CAM   CAW  CAL   119.40  3.000
 0WO  CAY   CAX  CAW   128.45  3.000
 0WO  CAY   CAX  NAN   110.53  3.000
 0WO  CAW   CAX  NAN   120.99  3.000
 0WO  CAX   CAY  CAV   104.03  3.000
 0WO  CAX   CAY  CAU   127.40  3.000
 0WO  CAV   CAY  CAU   128.27  3.000
 0WO  HBB   CBB  CBC   107.92  3.000
 0WO  HBB   CBB  CAT   107.00  3.000
 0WO  CBC   CBB  CAT   113.45  3.000
 0WO  HBB   CBB  NAP   107.15  3.000
 0WO  CBC   CBB  NAP   108.05  3.000
 0WO  CAT   CBB  NAP   112.99  3.000
 0WO  CBB   CBC  SAR   104.24  3.000
 0WO  CBB   CBC  CAC   114.59  3.000
 0WO  SAR   CBC  CAC   109.76  3.000
 0WO  CBB   CBC  CAB   109.66  3.000
 0WO  SAR   CBC  CAB   109.12  3.000
 0WO  CAC   CBC  CAB   109.29  3.000
 0WO  HABB  CAB  HABA  107.83  3.000
 0WO  HABB  CAB  HAB   107.73  3.000
 0WO  HABA  CAB  HAB   107.35  3.000
 0WO  HABB  CAB  CBC   110.73  3.000
 0WO  HABA  CAB  CBC   111.93  3.000
 0WO  HAB   CAB  CBC   111.08  3.000
 0WO  HACB  CAC  HACA  108.31  3.000
 0WO  HACB  CAC  HAC   107.72  3.000
 0WO  HACA  CAC  HAC   107.65  3.000
 0WO  HACB  CAC  CBC   111.90  3.000
 0WO  HACA  CAC  CBC   110.60  3.000
 0WO  HAC   CAC  CBC   110.50  3.000
 0WO  HAAB  CAA  HAAA  108.43  3.000
 0WO  HAAB  CAA  HAA   108.21  3.000
 0WO  HAAA  CAA  HAA   107.82  3.000
 0WO  HAAB  CAA  CAV   110.48  3.000
 0WO  HAAA  CAA  CAV   110.85  3.000
 0WO  HAA   CAA  CAV   110.94  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
 0WO  CONST_01  CAW  CAL  CAJ  CAI    0.00   0.0  0
 0WO  CONST_02  CAW  CAM  CAK  CAI    0.00   0.0  0
 0WO  CONST_03  CAM  CAK  CAI  CAJ    0.00   0.0  0
 0WO  CONST_04  CAM  CAW  CAL  CAJ    0.00   0.0  0
 0WO  CONST_05  CAX  CAW  CAL  CAJ  180.00   0.0  0
 0WO  CONST_06  CAL  CAJ  CAI  CAK    0.00   0.0  0
 0WO  CONST_07  CAL  CAW  CAM  CAK    0.00   0.0  0
 0WO  CONST_08  CAX  CAW  CAM  CAK  180.00   0.0  0
 0WO  CONST_13  CAY  CAV  OAQ  NAN    0.00   0.0  0
 0WO  CONST_14  CAV  CAY  CAX  NAN    0.00   0.0  0
 0WO  CONST_15  CAW  CAX  NAN  OAQ  180.00   0.0  0
 0WO  CONST_16  CAY  CAX  NAN  OAQ    0.00   0.0  0
 0WO  CONST_17  CAX  CAY  CAV  OAQ    0.00   0.0  0
 0WO  CONST_18  CAX  NAN  OAQ  CAV    0.00   0.0  0
 0WO  CONST_19  CAW  CAX  CAY  CAV  180.00   0.0  0
 0WO  CONST_20  NAN  OAQ  CAV  CAA  180.00   0.0  0
 0WO  CONST_21  CAX  CAY  CAV  CAA  180.00   0.0  0
 0WO  CONST_22  CAU  CAY  CAX  NAN  180.00   0.0  0
 0WO  CONST_23  CAU  CAY  CAV  OAQ  180.00   0.0  0
 0WO  CONST_24  CAW  CAX  CAY  CAU    0.00   0.0  0
 0WO  CONST_25  HAL  CAL  CAJ  CAI  180.00   0.0  0
 0WO  CONST_26  HAM  CAM  CAK  CAI  180.00   0.0  0
 0WO  CONST_27  HAK  CAK  CAI  CAJ  180.00   0.0  0
 0WO  CONST_28  HAJ  CAJ  CAI  CAK  180.00   0.0  0
 0WO  CONST_29  HAI  CAI  CAJ  CAL  180.00   0.0  0
 0WO  CONST_30  CAY  CAU  N    CA   180.00   0.0  0
 0WO  CONST_31  HN   N    CAU  CAY    0.00   0.0  0
 0WO  CONST_32  OAF  CAU  N    CA     0.00   0.0  0
 0WO  Var_01    CBB  CBC  SAR  CB    13.28  30.0  1
 0WO  Var_02    CAV  CAY  CAU  N    -59.96  30.0  2
 0WO  Var_03    HAA  CAA  CAV  OAQ  -52.68  30.0  2
 0WO  Var_04    HAB  CAB  CBC  SAR  -58.02  30.0  3
 0WO  Var_05    HAC  CAC  CBC  SAR   64.51  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
 0WO  chir_01  CA   C    N    CB   negativ
 0WO  chir_02  CB   SAR  NAP  CA   negativ
 0WO  chir_03  CBB  NAP  CAT  CBC  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
 0WO  plan-1  NAN  0.020
 0WO  plan-1  OAQ  0.020
 0WO  plan-1  CAU  0.020
 0WO  plan-1  CAV  0.020
 0WO  plan-1  CAW  0.020
 0WO  plan-1  CAX  0.020
 0WO  plan-1  CAY  0.020
 0WO  plan-1  CAA  0.020
 0WO  plan-2  CAI  0.020
 0WO  plan-2  CAJ  0.020
 0WO  plan-2  CAK  0.020
 0WO  plan-2  CAL  0.020
 0WO  plan-2  CAM  0.020
 0WO  plan-2  CAW  0.020
 0WO  plan-2  CAX  0.020
 0WO  plan-2  HAI  0.020
 0WO  plan-2  HAJ  0.020
 0WO  plan-2  HAK  0.020
 0WO  plan-2  HAL  0.020
 0WO  plan-2  HAM  0.020
 0WO  plan-3  N    0.020
 0WO  plan-3  CA   0.020
 0WO  plan-3  CAU  0.020
 0WO  plan-3  CAY  0.020
 0WO  plan-3  HN   0.020
 0WO  plan-3  OAF  0.020
 0WO  plan-4  C    0.020
 0WO  plan-4  OXT  0.020
 0WO  plan-4  CA   0.020
 0WO  plan-4  O    0.020
 0WO  plan-5  CAT  0.020
 0WO  plan-5  CBB  0.020
 0WO  plan-5  OAE  0.020
 0WO  plan-5  OAH  0.020

