# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 12:51:05 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (2R)-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
 1JQ  1JQ  '(2R)-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_1JQ
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
 1JQ  CBC   C  CH2    0  -0.538   2.2665  -0.1551  -0.9481
 1JQ  CBS   C  CR5    0   0.464   0.8152  -0.3559  -0.7087
 1JQ  CBA   C  CR15   0  -0.545  -0.2149   0.5018  -0.5053
 1JQ  OBK   O  O      0  -0.336   0.3486  -1.6079  -0.6412
 1JQ  NBG   N  N      0  -0.192  -0.9875  -1.6000  -0.3941
 1JQ  CBU   C  CR5    0   0.264  -1.3377  -0.3441  -0.3099
 1JQ  CBT   C  CR6    0   0.058  -2.7310   0.0364  -0.0548
 1JQ  CAU   C  CR16   0  -0.286  -3.7163  -0.9351   0.1333
 1JQ  CAO   C  CR16   0  -0.237  -5.0303  -0.5650   0.3680
 1JQ  CAJ   C  CR16   0  -0.259  -5.3820   0.7789   0.4190
 1JQ  CAP   C  CR16   0  -0.236  -4.4085   1.7503   0.2337
 1JQ  CAV   C  CR16   0  -0.321  -3.0916   1.3816  -0.0014
 1JQ  CBF   C  CH3    0  -0.660   2.9336  -0.9171   1.3798
 1JQ  CBV   C  CH1    0  -0.383   3.0403   0.1877   0.3319
 1JQ  CBN   C  C      0   0.437   4.5228   0.5284   0.0382
 1JQ  OAC   O  O      0  -0.600   4.8912   0.5529  -1.1523
 1JQ  OX0   O  OC    -1  -0.615   5.2332   0.7636   1.0359
 1JQ  HBC1  H  HCH2   0   0.251   2.6852  -1.0522  -1.4101
 1JQ  HBC2  H  HCH2   0   0.263   2.3826   0.6544  -1.6687
 1JQ  HBV   H  HCH1   0   0.234   2.5907   1.0934   0.7590
 1JQ  HBA   H  HCR5   0   0.275  -0.1726   1.5777  -0.5018
 1JQ  HAU   H  HCR6   0   0.257  -3.4556  -1.9846   0.0944
 1JQ  HAV   H  HCR6   0   0.254  -2.3460   2.1532  -0.1435
 1JQ  HAO   H  HCR6   0   0.262  -5.7833  -1.3288   0.5116
 1JQ  HAJ   H  HCR6   0   0.262  -6.4092   1.0653   0.6027
 1JQ  HAP   H  HCR6   0   0.262  -4.6715   2.7992   0.2727
 1JQ  HBF1  H  HCH3   0   0.215   3.3489  -1.8569   1.0078
 1JQ  HBF2  H  HCH3   0   0.231   3.4803  -0.6426   2.2798
 1JQ  HBF3  H  HCH3   0   0.221   1.8998  -1.1069   1.6727

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
 1JQ  CBC  CBS   single    1.485  0.020  1.485
 1JQ  CBC  CBV   single    1.535  0.020  1.535
 1JQ  CBS  CBA   aromatic  1.356  0.020  1.356
 1JQ  CBS  OBK   aromatic  1.338  0.020  1.338
 1JQ  CBA  CBU   aromatic  1.419  0.020  1.419
 1JQ  OBK  NBG   aromatic  1.359  0.020  1.359
 1JQ  NBG  CBU   aromatic  1.307  0.020  1.307
 1JQ  CBU  CBT   single    1.467  0.020  1.467
 1JQ  CBT  CAU   aromatic  1.396  0.020  1.396
 1JQ  CBT  CAV   aromatic  1.394  0.020  1.394
 1JQ  CAU  CAO   aromatic  1.385  0.020  1.385
 1JQ  CAO  CAJ   aromatic  1.390  0.020  1.390
 1JQ  CAJ  CAP   aromatic  1.388  0.020  1.388
 1JQ  CAP  CAV   aromatic  1.388  0.020  1.388
 1JQ  CBF  CBV   single    1.526  0.020  1.526
 1JQ  CBV  CBN   single    1.549  0.020  1.549
 1JQ  CBN  OAC   deloc     1.246  0.020  1.246
 1JQ  CBN  OX0   deloc     1.247  0.020  1.247
 1JQ  CBC  HBC1  single    0.970  0.020  1.090
 1JQ  CBC  HBC2  single    0.970  0.020  1.090
 1JQ  CBV  HBV   single    0.970  0.020  1.090
 1JQ  CBA  HBA   single    0.930  0.020  1.080
 1JQ  CAU  HAU   single    0.930  0.020  1.080
 1JQ  CAV  HAV   single    0.930  0.020  1.080
 1JQ  CAO  HAO   single    0.930  0.020  1.080
 1JQ  CAJ  HAJ   single    0.930  0.020  1.080
 1JQ  CAP  HAP   single    0.930  0.020  1.080
 1JQ  CBF  HBF1  single    0.970  0.020  1.090
 1JQ  CBF  HBF2  single    0.970  0.020  1.090
 1JQ  CBF  HBF3  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
 1JQ  HBC2  CBC  HBC1  106.83  3.000
 1JQ  HBC2  CBC  CBV   109.38  3.000
 1JQ  HBC1  CBC  CBV   110.05  3.000
 1JQ  HBC2  CBC  CBS   108.13  3.000
 1JQ  HBC1  CBC  CBS   109.38  3.000
 1JQ  CBV   CBC  CBS   112.87  3.000
 1JQ  OBK   CBS  CBA   108.63  3.000
 1JQ  OBK   CBS  CBC   118.40  3.000
 1JQ  CBA   CBS  CBC   132.95  3.000
 1JQ  HBA   CBA  CBU   128.77  3.000
 1JQ  HBA   CBA  CBS   127.07  3.000
 1JQ  CBU   CBA  CBS   104.16  3.000
 1JQ  NBG   OBK  CBS   110.28  3.000
 1JQ  CBU   NBG  OBK   106.31  3.000
 1JQ  CBT   CBU  NBG   121.01  3.000
 1JQ  CBT   CBU  CBA   128.38  3.000
 1JQ  NBG   CBU  CBA   110.61  3.000
 1JQ  CAV   CBT  CAU   118.93  3.000
 1JQ  CAV   CBT  CBU   120.19  3.000
 1JQ  CAU   CBT  CBU   120.88  3.000
 1JQ  HAU   CAU  CAO   119.59  3.000
 1JQ  HAU   CAU  CBT   119.99  3.000
 1JQ  CAO   CAU  CBT   120.42  3.000
 1JQ  HAO   CAO  CAJ   120.10  3.000
 1JQ  HAO   CAO  CAU   119.60  3.000
 1JQ  CAJ   CAO  CAU   120.30  3.000
 1JQ  HAJ   CAJ  CAP   120.22  3.000
 1JQ  HAJ   CAJ  CAO   120.15  3.000
 1JQ  CAP   CAJ  CAO   119.63  3.000
 1JQ  HAP   CAP  CAV   119.63  3.000
 1JQ  HAP   CAP  CAJ   120.22  3.000
 1JQ  CAV   CAP  CAJ   120.16  3.000
 1JQ  HAV   CAV  CAP   119.11  3.000
 1JQ  HAV   CAV  CBT   120.32  3.000
 1JQ  CAP   CAV  CBT   120.57  3.000
 1JQ  HBF3  CBF  HBF2  107.33  3.000
 1JQ  HBF3  CBF  HBF1  107.57  3.000
 1JQ  HBF2  CBF  HBF1  107.91  3.000
 1JQ  HBF3  CBF  CBV   112.11  3.000
 1JQ  HBF2  CBF  CBV   110.49  3.000
 1JQ  HBF1  CBF  CBV   111.24  3.000
 1JQ  HBV   CBV  CBN   106.52  3.000
 1JQ  HBV   CBV  CBF   107.55  3.000
 1JQ  CBN   CBV  CBF   110.87  3.000
 1JQ  HBV   CBV  CBC   107.60  3.000
 1JQ  CBN   CBV  CBC   111.93  3.000
 1JQ  CBF   CBV  CBC   112.07  3.000
 1JQ  OX0   CBN  OAC   126.30  3.000
 1JQ  OX0   CBN  CBV   115.78  3.000
 1JQ  OAC   CBN  CBV   117.92  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
 1JQ  CONST_01  NBG  CBU  CBA  CBS    0.00   0.0  0
 1JQ  CONST_02  CBT  CBU  CBA  CBS  180.00   0.0  0
 1JQ  CONST_03  CBU  NBG  OBK  CBS    0.00   0.0  0
 1JQ  CONST_04  NBG  OBK  CBS  CBA    0.00   0.0  0
 1JQ  CONST_05  OBK  NBG  CBU  CBA    0.00   0.0  0
 1JQ  CONST_06  CAU  CBT  CBU  CBA  180.00   0.0  0
 1JQ  CONST_07  CAV  CBT  CBU  CBA    0.00   0.0  0
 1JQ  CONST_08  CBU  CBA  CBS  OBK    0.00   0.0  0
 1JQ  CONST_09  CBT  CBU  NBG  OBK  180.00   0.0  0
 1JQ  CONST_10  CAU  CBT  CBU  NBG    0.00   0.0  0
 1JQ  CONST_11  CAV  CBT  CBU  NBG  180.00   0.0  0
 1JQ  CONST_12  CAO  CAU  CBT  CBU  180.00   0.0  0
 1JQ  CONST_13  CAP  CAV  CBT  CBU  180.00   0.0  0
 1JQ  CONST_14  CAJ  CAO  CAU  CBT    0.00   0.0  0
 1JQ  CONST_15  CAJ  CAP  CAV  CBT    0.00   0.0  0
 1JQ  CONST_16  CAP  CAV  CBT  CAU    0.00   0.0  0
 1JQ  CONST_17  CAP  CAJ  CAO  CAU    0.00   0.0  0
 1JQ  CONST_18  CAV  CBT  CAU  CAO    0.00   0.0  0
 1JQ  CONST_19  CAV  CAP  CAJ  CAO    0.00   0.0  0
 1JQ  CONST_20  CBU  CBA  CBS  CBC  180.00   0.0  0
 1JQ  CONST_21  NBG  OBK  CBS  CBC  180.00   0.0  0
 1JQ  CONST_22  HBA  CBA  CBS  OBK  180.00   0.0  0
 1JQ  CONST_23  HAU  CAU  CBT  CBU    0.00   0.0  0
 1JQ  CONST_24  HAV  CAV  CBT  CBU    0.00   0.0  0
 1JQ  CONST_25  HAO  CAO  CAU  CBT  180.00   0.0  0
 1JQ  CONST_26  HAP  CAP  CAV  CBT  180.00   0.0  0
 1JQ  CONST_27  HAJ  CAJ  CAO  CAU  180.00   0.0  0
 1JQ  Var_01    CBV  CBC  CBS  CBA   77.31  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
 1JQ  chir_01  CBV  CBC  CBF  CBN  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
 1JQ  plan-1  CBC  0.020
 1JQ  plan-1  CBS  0.020
 1JQ  plan-1  CBA  0.020
 1JQ  plan-1  OBK  0.020
 1JQ  plan-1  NBG  0.020
 1JQ  plan-1  CBU  0.020
 1JQ  plan-1  CBT  0.020
 1JQ  plan-1  HBA  0.020
 1JQ  plan-2  CBU  0.020
 1JQ  plan-2  CBT  0.020
 1JQ  plan-2  CAU  0.020
 1JQ  plan-2  CAO  0.020
 1JQ  plan-2  CAJ  0.020
 1JQ  plan-2  CAP  0.020
 1JQ  plan-2  CAV  0.020
 1JQ  plan-2  HAU  0.020
 1JQ  plan-2  HAV  0.020
 1JQ  plan-2  HAO  0.020
 1JQ  plan-2  HAJ  0.020
 1JQ  plan-2  HAP  0.020
 1JQ  plan-3  CBV  0.020
 1JQ  plan-3  CBN  0.020
 1JQ  plan-3  OAC  0.020
 1JQ  plan-3  OX0  0.020

