# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:33:40 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  50  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   0.577  -1.0837  -3.4703  -0.2746
 0WO  N     N  NH1   0  -0.608   0.5188  -1.6906  -0.2053
 0WO  OXT   O  OH1   0  -0.576  -2.3675  -3.7681  -0.3076
 0WO  CA    C  CH1   0  -0.260  -0.8397  -2.0217   0.1327
 0WO  CB    C  CH1   0  -0.175  -1.8260  -1.0235  -0.4950
 0WO  CAI   C  CR16  0  -0.254   2.0117   4.4239   0.6236
 0WO  CAJ   C  CR16  0  -0.243   3.3019   4.0715   0.9988
 0WO  CAK   C  CR16  0  -0.244   1.1792   3.4773   0.0403
 0WO  CAL   C  CR16  0  -0.283   3.7586   2.7780   0.7952
 0WO  CAM   C  CR16  0  -0.304   1.6316   2.1828  -0.1639
 0WO  NAN   N  N     0  -0.166   4.6307   0.2462  -0.4192
 0WO  NAP   N  NH1   0  -0.561  -1.4313   0.3279  -0.1856
 0WO  OAQ   O  O     0  -0.333   4.7547  -1.1017  -0.5740
 0WO  SAR   S  S2    0   0.014  -3.5635  -1.2313   0.1194
 0WO  CAT   C  C     0   0.566  -2.8833   1.6298  -1.6376
 0WO  CAU   C  C     0   0.467   1.3236  -0.9643   0.5905
 0WO  CAV   C  CR5   0   0.453   3.6022  -1.7081  -0.2958
 0WO  CAW   C  CR6   0   0.066   2.9246   1.8242   0.2144
 0WO  CAX   C  CR5   0   0.273   3.4090   0.4610  -0.0250
 0WO  CAY   C  CR5   0  -0.330   2.6915  -0.7661   0.0665
 0WO  CBB   C  CH1   0  -0.216  -2.5621   1.2254  -0.2117
 0WO  CBC   C  CT    0  -0.214  -3.7669   0.5501   0.5119
 0WO  O     O  O     0  -0.418  -0.2001  -4.2484  -0.5172
 0WO  HN    H  HNH1  0   0.418   0.8390  -1.9131  -1.1358
 0WO  HO    H  HOH1  0   0.495  -2.4959  -4.7002  -0.5449
 0WO  HA    H  HCH1  0   0.320  -0.9452  -1.9752   1.2228
 0WO  HB    H  HCH1  0   0.291  -1.8448  -1.1679  -1.5749
 0WO  HAA   H  HCH3  0   0.280   3.7670  -3.5133  -1.4092
 0WO  HAAA  H  HCH3  0   0.281   4.2912  -3.6393   0.2690
 0WO  HAAB  H  HCH3  0   0.264   2.5693  -3.5526  -0.1151
 0WO  HAB   H  HCH3  0   0.247  -4.3669   0.1719   2.5578
 0WO  HABA  H  HCH3  0   0.230  -2.6437   0.4721   2.3857
 0WO  HABB  H  HCH3  0   0.238  -3.7872   1.8141   2.2709
 0WO  HAC   H  HCH3  0   0.252  -5.9224   0.5028   0.6061
 0WO  HACA  H  HCH3  0   0.245  -5.2638   2.0891   0.2357
 0WO  HACB  H  HCH3  0   0.243  -5.3138   0.8272  -1.0084
 0WO  HOAH  H  HOH1  0   0.484  -3.5531   3.1101  -2.6110
 0WO  HAI   H  HCR6  0   0.263   1.6573   5.4338   0.7841
 0WO  HAJ   H  HCR6  0   0.263   3.9540   4.8048   1.4548
 0WO  HAK   H  HCR6  0   0.256   0.1764   3.7484  -0.2638
 0WO  HAL   H  HCR6  0   0.260   4.7601   2.5048   1.1011
 0WO  HAM   H  HCR6  0   0.264   0.9763   1.4618  -0.6375
 0WO  HNAP  H  HNH1  0   0.376  -1.0138   0.3690   0.7366
 0WO  HBB   H  HCH1  0   0.305  -2.2899   2.1296   0.3384
 0WO  CAB   C  CH3   0  -0.623  -3.6281   0.7634   2.0171
 0WO  CAC   C  CH3   0  -0.650  -5.1411   1.0210   0.0498
 0WO  CAA   C  CH3   0  -0.759   3.5536  -3.1837  -0.3919
 0WO  OAE   O  O     0  -0.422  -2.7608   0.9187  -2.6018
 0WO  OAF   O  O     0  -0.463   0.9791  -0.4993   1.6658
 0WO  OAH   O  OH1   0  -0.587  -3.3219   2.8787  -1.6982

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     double    1.202  0.020  1.202
 0WO  C    OXT   single    1.318  0.020  1.318
 0WO  C    CA    single    1.524  0.020  1.524
 0WO  CA   N     single    1.439  0.020  1.439
 0WO  N    CAU   single    1.345  0.020  1.345
 0WO  N    HN    single    0.860  0.020  1.020
 0WO  OXT  HO    single    0.850  0.020  0.980
 0WO  CA   CB    single    1.537  0.020  1.537
 0WO  CA   HA    single    0.970  0.020  1.090
 0WO  CB   NAP   single    1.442  0.020  1.442
 0WO  CB   SAR   single    1.855  0.020  1.855
 0WO  CB   HB    single    0.970  0.020  1.090
 0WO  CAA  CAV   single    1.479  0.020  1.479
 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    1.527  0.020  1.527
 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   double    1.204  0.020  1.204
 0WO  CAU  OAF   double    1.221  0.020  1.221
 0WO  CAT  OAH   single    1.325  0.020  1.325
 0WO  OAH  HOAH  single    0.850  0.020  0.980
 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  1.386  0.020  1.386
 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  1.394  0.020  1.394
 0WO  CAM  HAM   single    0.930  0.020  1.080
 0WO  OAQ  NAN   aromatic  1.362  0.020  1.362
 0WO  CAX  NAN   aromatic  1.302  0.020  1.302
 0WO  NAP  CBB   single    1.444  0.020  1.444
 0WO  NAP  HNAP  single    0.890  0.020  1.040
 0WO  CAV  OAQ   aromatic  1.332  0.020  1.332
 0WO  SAR  CBC   single    1.835  0.020  1.835
 0WO  CAT  CBB   single    1.517  0.020  1.517
 0WO  CAU  CAY   single    1.478  0.020  1.478
 0WO  CAV  CAY   aromatic  1.359  0.020  1.359
 0WO  CAX  CAW   single    1.466  0.020  1.466
 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    123.46  3.000
 0WO  CA    C    OXT   112.16  3.000
 0WO  O     C    OXT   124.37  3.000
 0WO  HN    N    CAU   118.36  3.000
 0WO  HN    N    CA    117.75  3.000
 0WO  CAU   N    CA    123.39  3.000
 0WO  HO    OXT  C     110.61  3.000
 0WO  HA    CA   CB    108.47  3.000
 0WO  HA    CA   N     108.35  3.000
 0WO  CB    CA   N     111.13  3.000
 0WO  HA    CA   C     106.89  3.000
 0WO  CB    CA   C     113.90  3.000
 0WO  N     CA   C     107.88  3.000
 0WO  HB    CB   SAR   107.30  3.000
 0WO  HB    CB   NAP   109.98  3.000
 0WO  SAR   CB   NAP   106.89  3.000
 0WO  HB    CB   CA    109.25  3.000
 0WO  SAR   CB   CA    113.14  3.000
 0WO  NAP   CB   CA    110.21  3.000
 0WO  HAI   CAI  CAK   120.13  3.000
 0WO  HAI   CAI  CAJ   120.05  3.000
 0WO  CAK   CAI  CAJ   119.81  3.000
 0WO  HAJ   CAJ  CAL   119.70  3.000
 0WO  HAJ   CAJ  CAI   120.11  3.000
 0WO  CAL   CAJ  CAI   120.19  3.000
 0WO  HAK   CAK  CAM   119.65  3.000
 0WO  HAK   CAK  CAI   120.17  3.000
 0WO  CAM   CAK  CAI   120.18  3.000
 0WO  HAL   CAL  CAW   119.92  3.000
 0WO  HAL   CAL  CAJ   119.92  3.000
 0WO  CAW   CAL  CAJ   120.16  3.000
 0WO  HAM   CAM  CAW   120.56  3.000
 0WO  HAM   CAM  CAK   119.24  3.000
 0WO  CAW   CAM  CAK   120.19  3.000
 0WO  CAX   NAN  OAQ   106.45  3.000
 0WO  HNAP  NAP  CBB   108.30  3.000
 0WO  HNAP  NAP  CB    110.26  3.000
 0WO  CBB   NAP  CB    111.37  3.000
 0WO  CAV   OAQ  NAN   110.37  3.000
 0WO  CBC   SAR  CB     93.78  3.000
 0WO  CBB   CAT  OAH   111.37  3.000
 0WO  CBB   CAT  OAE   125.01  3.000
 0WO  OAH   CAT  OAE   123.61  3.000
 0WO  CAY   CAU  OAF   121.47  3.000
 0WO  CAY   CAU  N     114.61  3.000
 0WO  OAF   CAU  N     123.92  3.000
 0WO  CAY   CAV  OAQ   108.66  3.000
 0WO  CAY   CAV  CAA   133.35  3.000
 0WO  OAQ   CAV  CAA   117.97  3.000
 0WO  CAX   CAW  CAM   120.08  3.000
 0WO  CAX   CAW  CAL   120.43  3.000
 0WO  CAM   CAW  CAL   119.48  3.000
 0WO  CAY   CAX  CAW   128.61  3.000
 0WO  CAY   CAX  NAN   110.49  3.000
 0WO  CAW   CAX  NAN   120.86  3.000
 0WO  CAX   CAY  CAV   104.03  3.000
 0WO  CAX   CAY  CAU   127.18  3.000
 0WO  CAV   CAY  CAU   128.43  3.000
 0WO  HBB   CBB  CBC   108.50  3.000
 0WO  HBB   CBB  CAT   107.78  3.000
 0WO  CBC   CBB  CAT   112.84  3.000
 0WO  HBB   CBB  NAP   108.07  3.000
 0WO  CBC   CBB  NAP   109.12  3.000
 0WO  CAT   CBB  NAP   110.40  3.000
 0WO  CBB   CBC  SAR   103.62  3.000
 0WO  CBB   CBC  CAC   114.97  3.000
 0WO  SAR   CBC  CAC   109.57  3.000
 0WO  CBB   CBC  CAB   109.07  3.000
 0WO  SAR   CBC  CAB   109.66  3.000
 0WO  CAC   CBC  CAB   109.74  3.000
 0WO  HABB  CAB  HABA  108.04  3.000
 0WO  HABB  CAB  HAB   107.94  3.000
 0WO  HABA  CAB  HAB   107.41  3.000
 0WO  HABB  CAB  CBC   110.50  3.000
 0WO  HABA  CAB  CBC   112.21  3.000
 0WO  HAB   CAB  CBC   110.59  3.000
 0WO  HACB  CAC  HACA  108.77  3.000
 0WO  HACB  CAC  HAC   107.31  3.000
 0WO  HACA  CAC  HAC   107.33  3.000
 0WO  HACB  CAC  CBC   112.47  3.000
 0WO  HACA  CAC  CBC   110.62  3.000
 0WO  HAC   CAC  CBC   110.15  3.000
 0WO  HAAB  CAA  HAAA  108.45  3.000
 0WO  HAAB  CAA  HAA   108.19  3.000
 0WO  HAAA  CAA  HAA   107.87  3.000
 0WO  HAAB  CAA  CAV   110.59  3.000
 0WO  HAAA  CAA  CAV   110.81  3.000
 0WO  HAA   CAA  CAV   110.83  3.000
 0WO  HOAH  OAH  CAT   110.30  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  HOAH  OAH  CAT  CBB  180.00   0.0  0
 0WO  CONST_33  OAF   CAU  N    CA     0.00   0.0  0
 0WO  CONST_34  HO    OXT  C    CA   180.00   0.0  0
 0WO  Var_01    CBB   CBC  SAR  CB    13.82  30.0  1
 0WO  Var_02    CAV   CAY  CAU  N    -56.81  30.0  2
 0WO  Var_03    HAA   CAA  CAV  OAQ  -61.53  30.0  2
 0WO  Var_04    HAB   CAB  CBC  SAR  -58.26  30.0  3
 0WO  Var_05    HAC   CAC  CBC  SAR   63.97  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-4  HO    0.020
 0WO  plan-5  CAT   0.020
 0WO  plan-5  CBB   0.020
 0WO  plan-5  HOAH  0.020
 0WO  plan-5  OAE   0.020
 0WO  plan-5  OAH   0.020

