# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 11:11:55 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Cc1onc(c1)c2ccccc2)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
 1JK  1JK  '(2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid'  ligand  29  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1JK
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
 1JK  OAC   O  O      0  -0.599  -4.9226  -0.2377   1.1986
 1JK  CAJ   C  CR16   0  -0.260   5.4901   0.7131  -0.0444
 1JK  CAO   C  CR16   0  -0.237   5.0402  -0.4177  -0.7159
 1JK  CAP   C  CR16   0  -0.236   4.5895   1.4906   0.6696
 1JK  CAU   C  CR16   0  -0.286   3.7007  -0.7678  -0.6752
 1JK  CAV   C  CR16   0  -0.320   3.2474   1.1413   0.7128
 1JK  CBA   C  CR15   0  -0.547   0.3126   0.3091   0.7755
 1JK  CBC   C  CH2    0  -0.531  -2.2204  -0.2988   0.8356
 1JK  CBF   C  CH3    0  -0.655  -2.7131   1.3677  -1.0033
 1JK  NBG   N  N      0  -0.189   0.9125  -1.3846  -0.5654
 1JK  OBK   O  O      0  -0.341  -0.4247  -1.4338  -0.3236
 1JK  CBN   C  C      0   0.436  -4.6182   0.0608   0.0275
 1JK  CBS   C  CR5    0   0.464  -0.7868  -0.4232   0.4757
 1JK  CBT   C  CR6    0   0.058   2.7881   0.0100   0.0407
 1JK  CBU   C  CR5    0   0.260   1.3663  -0.3473   0.0852
 1JK  CBV   C  CH1    0  -0.390  -3.1190   0.0437  -0.3598
 1JK  HAP   H  HCR6   0   0.262   4.9296   2.3735   1.1946
 1JK  HAU   H  HCR6   0   0.258   3.3632  -1.6512  -1.2010
 1JK  HAV   H  HCR6   0   0.254   2.5607   1.7590   1.2768
 1JK  HBAA  H  HCR5   0   0.277   0.3556   1.1871   1.3970
 1JK  HBC   H  HCH2   0   0.264  -2.5559  -1.2306   1.2961
 1JK  HBCA  H  HCH2   0   0.252  -2.3043   0.4759   1.5998
 1JK  HBF   H  HCH3   0   0.213  -2.7855   2.1898  -0.2866
 1JK  HBFA  H  HCH3   0   0.221  -1.6853   1.3454  -1.3700
 1JK  HBV   H  HCH1   0   0.234  -3.0014  -0.7438  -1.1144
 1JK  OXT   O  OC    -1  -0.616  -5.4091   0.3744  -0.8847
 1JK  H2    H  HCH3   0   0.231  -3.3588   1.6011  -1.8475
 1JK  HAJ   H  HCR6   0   0.262   6.5368   0.9856  -0.0786
 1JK  HAO   H  HCR6   0   0.262   5.7357  -1.0290  -1.2759

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
 1JK  CBN  OAC   deloc     1.246  0.020  1.246
 1JK  CAO  CAJ   aromatic  1.390  0.020  1.390
 1JK  CAJ  CAP   aromatic  1.388  0.020  1.388
 1JK  CAJ  HAJ   single    0.930  0.020  1.080
 1JK  CAO  CAU   aromatic  1.385  0.020  1.385
 1JK  CAO  HAO   single    0.930  0.020  1.080
 1JK  CAP  CAV   aromatic  1.387  0.020  1.387
 1JK  CAP  HAP   single    0.930  0.020  1.080
 1JK  CAU  CBT   aromatic  1.397  0.020  1.397
 1JK  CAU  HAU   single    0.930  0.020  1.080
 1JK  CAV  CBT   aromatic  1.394  0.020  1.394
 1JK  CAV  HAV   single    0.930  0.020  1.080
 1JK  CBU  CBA   aromatic  1.420  0.020  1.420
 1JK  CBA  CBS   aromatic  1.355  0.020  1.355
 1JK  CBA  HBAA  single    0.930  0.020  1.080
 1JK  CBS  CBC   single    1.483  0.020  1.483
 1JK  CBC  CBV   single    1.534  0.020  1.534
 1JK  CBC  HBC   single    0.970  0.020  1.090
 1JK  CBC  HBCA  single    0.970  0.020  1.090
 1JK  CBV  CBF   single    1.527  0.020  1.527
 1JK  CBF  HBF   single    0.970  0.020  1.090
 1JK  CBF  HBFA  single    0.970  0.020  1.090
 1JK  CBU  NBG   aromatic  1.306  0.020  1.306
 1JK  NBG  OBK   aromatic  1.360  0.020  1.360
 1JK  OBK  CBS   aromatic  1.338  0.020  1.338
 1JK  CBN  CBV   single    1.548  0.020  1.548
 1JK  CBT  CBU   single    1.467  0.020  1.467
 1JK  CBV  HBV   single    0.970  0.020  1.090
 1JK  CBN  OXT   deloc     1.247  0.020  1.247
 1JK  CBF  H2    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
 1JK  HAJ   CAJ  CAP   120.20  3.000
 1JK  HAJ   CAJ  CAO   120.18  3.000
 1JK  CAP   CAJ  CAO   119.63  3.000
 1JK  HAO   CAO  CAU   119.61  3.000
 1JK  HAO   CAO  CAJ   120.10  3.000
 1JK  CAU   CAO  CAJ   120.29  3.000
 1JK  HAP   CAP  CAV   119.63  3.000
 1JK  HAP   CAP  CAJ   120.19  3.000
 1JK  CAV   CAP  CAJ   120.18  3.000
 1JK  HAU   CAU  CBT   120.00  3.000
 1JK  HAU   CAU  CAO   119.59  3.000
 1JK  CBT   CAU  CAO   120.42  3.000
 1JK  HAV   CAV  CBT   120.37  3.000
 1JK  HAV   CAV  CAP   119.09  3.000
 1JK  CBT   CAV  CAP   120.54  3.000
 1JK  HBAA  CBA  CBU   128.89  3.000
 1JK  HBAA  CBA  CBS   126.95  3.000
 1JK  CBU   CBA  CBS   104.16  3.000
 1JK  HBCA  CBC  HBC   106.66  3.000
 1JK  HBCA  CBC  CBV   110.00  3.000
 1JK  HBC   CBC  CBV   109.82  3.000
 1JK  HBCA  CBC  CBS   107.68  3.000
 1JK  HBC   CBC  CBS   109.13  3.000
 1JK  CBV   CBC  CBS   113.32  3.000
 1JK  H2    CBF  HBFA  107.61  3.000
 1JK  H2    CBF  HBF   107.94  3.000
 1JK  HBFA  CBF  HBF   107.33  3.000
 1JK  H2    CBF  CBV   110.81  3.000
 1JK  HBFA  CBF  CBV   111.98  3.000
 1JK  HBF   CBF  CBV   110.99  3.000
 1JK  CBU   NBG  OBK   106.37  3.000
 1JK  CBS   OBK  NBG   110.18  3.000
 1JK  OXT   CBN  CBV   115.71  3.000
 1JK  OXT   CBN  OAC   126.33  3.000
 1JK  CBV   CBN  OAC   117.96  3.000
 1JK  OBK   CBS  CBC   118.01  3.000
 1JK  OBK   CBS  CBA   108.71  3.000
 1JK  CBC   CBS  CBA   133.27  3.000
 1JK  CBU   CBT  CAV   120.17  3.000
 1JK  CBU   CBT  CAU   120.89  3.000
 1JK  CAV   CBT  CAU   118.94  3.000
 1JK  CBT   CBU  NBG   121.02  3.000
 1JK  CBT   CBU  CBA   128.41  3.000
 1JK  NBG   CBU  CBA   110.57  3.000
 1JK  HBV   CBV  CBN   106.49  3.000
 1JK  HBV   CBV  CBF   107.70  3.000
 1JK  CBN   CBV  CBF   110.68  3.000
 1JK  HBV   CBV  CBC   108.23  3.000
 1JK  CBN   CBV  CBC   112.01  3.000
 1JK  CBF   CBV  CBC   111.48  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
 1JK  CONST_01  CBT   CAU  CAO  CAJ    0.00   0.0  0
 1JK  CONST_02  CBT   CAV  CAP  CAJ    0.00   0.0  0
 1JK  CONST_03  CAV   CAP  CAJ  CAO    0.00   0.0  0
 1JK  CONST_04  CAV   CBT  CAU  CAO    0.00   0.0  0
 1JK  CONST_05  CBU   CBT  CAU  CAO  180.00   0.0  0
 1JK  CONST_06  CAU   CAO  CAJ  CAP    0.00   0.0  0
 1JK  CONST_07  CAU   CBT  CAV  CAP    0.00   0.0  0
 1JK  CONST_08  CBU   CBT  CAV  CAP  180.00   0.0  0
 1JK  CONST_09  CBA   CBU  CBT  CAU  180.00   0.0  0
 1JK  CONST_10  NBG   CBU  CBT  CAU    0.00   0.0  0
 1JK  CONST_11  CBA   CBU  CBT  CAV    0.00   0.0  0
 1JK  CONST_12  NBG   CBU  CBT  CAV  180.00   0.0  0
 1JK  CONST_13  OBK   NBG  CBU  CBA    0.00   0.0  0
 1JK  CONST_14  NBG   OBK  CBS  CBA    0.00   0.0  0
 1JK  CONST_15  CBS   CBA  CBU  NBG    0.00   0.0  0
 1JK  CONST_16  CBT   CBU  NBG  OBK  180.00   0.0  0
 1JK  CONST_17  CBU   CBA  CBS  OBK    0.00   0.0  0
 1JK  CONST_18  CBT   CBU  CBA  CBS  180.00   0.0  0
 1JK  CONST_19  CBU   NBG  OBK  CBS    0.00   0.0  0
 1JK  CONST_20  CBU   CBA  CBS  CBC  180.00   0.0  0
 1JK  CONST_21  NBG   OBK  CBS  CBC  180.00   0.0  0
 1JK  CONST_22  HAU   CAU  CAO  CAJ  180.00   0.0  0
 1JK  CONST_23  HAV   CAV  CAP  CAJ  180.00   0.0  0
 1JK  CONST_24  HAP   CAP  CAJ  CAO  180.00   0.0  0
 1JK  CONST_25  HAO   CAO  CAJ  CAP  180.00   0.0  0
 1JK  CONST_26  HAJ   CAJ  CAO  CAU  180.00   0.0  0
 1JK  CONST_27  HBAA  CBA  CBU  NBG  180.00   0.0  0
 1JK  Var_01    CBV   CBC  CBS  CBA  112.50  30.0  2

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
 1JK  chir_01  CBV  CBC  CBF  CBN  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
 1JK  plan-1  CBA   0.020
 1JK  plan-1  CBC   0.020
 1JK  plan-1  NBG   0.020
 1JK  plan-1  OBK   0.020
 1JK  plan-1  CBS   0.020
 1JK  plan-1  CBT   0.020
 1JK  plan-1  CBU   0.020
 1JK  plan-1  HBAA  0.020
 1JK  plan-2  CAJ   0.020
 1JK  plan-2  CAO   0.020
 1JK  plan-2  CAP   0.020
 1JK  plan-2  CAU   0.020
 1JK  plan-2  CAV   0.020
 1JK  plan-2  CBT   0.020
 1JK  plan-2  CBU   0.020
 1JK  plan-2  HAP   0.020
 1JK  plan-2  HAU   0.020
 1JK  plan-2  HAV   0.020
 1JK  plan-2  HAJ   0.020
 1JK  plan-2  HAO   0.020
 1JK  plan-3  OAC   0.020
 1JK  plan-3  CBN   0.020
 1JK  plan-3  CBV   0.020
 1JK  plan-3  OXT   0.020

