# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:55:49 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1onc(c1)c2ccccc2
#
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
 0YE  0YE  '3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid'  ligand  27  16  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0YE
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
 0YE  O2   O  O     0  -0.441  -5.2239   0.3070   0.8723
 0YE  N3   N  N     0  -0.183   0.7201  -1.4597  -0.2567
 0YE  O5   O  O     0  -0.336  -0.6191  -1.4687  -0.0294
 0YE  C11  C  C     0   0.557  -4.7145   0.2863  -0.2198
 0YE  C12  C  CH2   0  -0.584  -3.2480   0.0848  -0.4853
 0YE  C13  C  CH2   0  -0.544  -2.4424  -0.1118   0.7964
 0YE  C14  C  CR15  0  -0.542   0.0842   0.4935   0.6421
 0YE  C16  C  CR5   0   0.265   1.1550  -0.2935   0.1374
 0YE  C21  C  CR6   0   0.058   2.5733   0.0623   0.0276
 0YE  C22  C  CR16  0  -0.319   3.0202   1.3056   0.4713
 0YE  C23  C  CR16  0  -0.236   4.3596   1.6519   0.3656
 0YE  C24  C  CR16  0  -0.258   5.2694   0.7595  -0.1835
 0YE  C25  C  CR16  0  -0.236   4.8315  -0.4831  -0.6273
 0YE  C26  C  CR16  0  -0.285   3.4948  -0.8303  -0.5243
 0YE  C27  C  CR5   0   0.460  -0.9997  -0.3044   0.5066
 0YE  H16  H  HCH2  0   0.296  -3.1359  -0.7710  -1.1559
 0YE  H17  H  HCH2  0   0.297  -2.8752   0.9506  -1.0393
 0YE  H18  H  HCH2  0   0.281  -2.5419   0.7600   1.4424
 0YE  H19  H  HCH2  0   0.281  -2.8222  -0.9704   1.3540
 0YE  H20  H  HCR5  0   0.282   0.1087   1.4941   1.0387
 0YE  H21  H  HCR6  0   0.254   2.3253   2.0147   0.9024
 0YE  H22  H  HCR6  0   0.263   4.6902   2.6210   0.7152
 0YE  H23  H  HCR6  0   0.262   6.3142   1.0286  -0.2655
 0YE  H24  H  HCR6  0   0.262   5.5348  -1.1848  -1.0563
 0YE  H25  H  HCR6  0   0.259   3.1661  -1.7988  -0.8773
 0YE  OXT  O  OH1   0  -0.594  -5.3971   0.4438  -1.3475
 0YE  HXT  H  HOH1  0   0.481  -6.3377   0.5696  -1.1524

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
 0YE  C12  C11  single    1.504  0.020  1.504
 0YE  C12  C13  single    1.527  0.020  1.527
 0YE  C11  O2   double    1.205  0.020  1.205
 0YE  C13  C27  single    1.484  0.020  1.484
 0YE  C14  C27  aromatic  1.353  0.020  1.353
 0YE  C14  C16  aromatic  1.422  0.020  1.422
 0YE  C27  O5   aromatic  1.337  0.020  1.337
 0YE  C22  C23  aromatic  1.388  0.020  1.388
 0YE  C22  C21  aromatic  1.394  0.020  1.394
 0YE  C23  C24  aromatic  1.388  0.020  1.388
 0YE  C16  C21  single    1.466  0.020  1.466
 0YE  C16  N3   aromatic  1.306  0.020  1.306
 0YE  O5   N3   aromatic  1.358  0.020  1.358
 0YE  C21  C26  aromatic  1.397  0.020  1.397
 0YE  C24  C25  aromatic  1.390  0.020  1.390
 0YE  C26  C25  aromatic  1.385  0.020  1.385
 0YE  C12  H16  single    0.970  0.020  1.090
 0YE  C12  H17  single    0.970  0.020  1.090
 0YE  C13  H18  single    0.970  0.020  1.090
 0YE  C13  H19  single    0.970  0.020  1.090
 0YE  C14  H20  single    0.930  0.020  1.080
 0YE  C22  H21  single    0.930  0.020  1.080
 0YE  C23  H22  single    0.930  0.020  1.080
 0YE  C24  H23  single    0.930  0.020  1.080
 0YE  C25  H24  single    0.930  0.020  1.080
 0YE  C26  H25  single    0.930  0.020  1.080
 0YE  C11  OXT  single    1.327  0.020  1.327
 0YE  OXT  HXT  single    0.850  0.020  0.980

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
 0YE  C16  N3   O5   106.49  3.000
 0YE  C27  O5   N3   110.00  3.000
 0YE  OXT  C11  C12  111.55  3.000
 0YE  OXT  C11  O2   123.40  3.000
 0YE  C12  C11  O2   125.05  3.000
 0YE  H17  C12  H16  105.92  3.000
 0YE  H17  C12  C13  110.33  3.000
 0YE  H16  C12  C13  111.11  3.000
 0YE  H17  C12  C11  108.41  3.000
 0YE  H16  C12  C11  108.25  3.000
 0YE  C13  C12  C11  112.56  3.000
 0YE  H19  C13  H18  107.13  3.000
 0YE  H19  C13  C27  109.62  3.000
 0YE  H18  C13  C27  107.96  3.000
 0YE  H19  C13  C12  110.27  3.000
 0YE  H18  C13  C12  110.28  3.000
 0YE  C27  C13  C12  111.45  3.000
 0YE  H20  C14  C27  127.11  3.000
 0YE  H20  C14  C16  128.91  3.000
 0YE  C27  C14  C16  103.97  3.000
 0YE  C21  C16  C14  128.38  3.000
 0YE  C21  C16  N3   121.08  3.000
 0YE  C14  C16  N3   110.53  3.000
 0YE  C26  C21  C22  118.97  3.000
 0YE  C26  C21  C16  120.85  3.000
 0YE  C22  C21  C16  120.18  3.000
 0YE  H21  C22  C23  119.11  3.000
 0YE  H21  C22  C21  120.36  3.000
 0YE  C23  C22  C21  120.53  3.000
 0YE  H22  C23  C24  120.24  3.000
 0YE  H22  C23  C22  119.60  3.000
 0YE  C24  C23  C22  120.16  3.000
 0YE  H23  C24  C25  120.15  3.000
 0YE  H23  C24  C23  120.20  3.000
 0YE  C25  C24  C23  119.65  3.000
 0YE  H24  C25  C26  119.61  3.000
 0YE  H24  C25  C24  120.09  3.000
 0YE  C26  C25  C24  120.29  3.000
 0YE  H25  C26  C25  119.56  3.000
 0YE  H25  C26  C21  120.04  3.000
 0YE  C25  C26  C21  120.40  3.000
 0YE  C14  C27  C13  133.07  3.000
 0YE  C14  C27  O5   109.01  3.000
 0YE  C13  C27  O5   117.91  3.000
 0YE  HXT  OXT  C11  110.09  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
 0YE  CONST_01  C27  C14  C16  N3      0.00   0.0  0
 0YE  CONST_02  C22  C21  C16  N3    180.00   0.0  0
 0YE  CONST_03  C26  C21  C16  N3      0.00   0.0  0
 0YE  CONST_04  C14  C27  O5   N3      0.00   0.0  0
 0YE  CONST_05  C16  C14  C27  O5      0.00   0.0  0
 0YE  CONST_06  C14  C16  N3   O5      0.00   0.0  0
 0YE  CONST_07  C21  C16  N3   O5    180.00   0.0  0
 0YE  CONST_08  C22  C21  C16  C14     0.00   0.0  0
 0YE  CONST_09  C26  C21  C16  C14   180.00   0.0  0
 0YE  CONST_10  C23  C22  C21  C16   180.00   0.0  0
 0YE  CONST_11  C25  C26  C21  C16   180.00   0.0  0
 0YE  CONST_12  C27  O5   N3   C16     0.00   0.0  0
 0YE  CONST_13  C24  C23  C22  C21     0.00   0.0  0
 0YE  CONST_14  C27  C14  C16  C21   180.00   0.0  0
 0YE  CONST_15  C24  C25  C26  C21     0.00   0.0  0
 0YE  CONST_16  C25  C24  C23  C22     0.00   0.0  0
 0YE  CONST_17  C25  C26  C21  C22     0.00   0.0  0
 0YE  CONST_18  C26  C21  C22  C23     0.00   0.0  0
 0YE  CONST_19  C26  C25  C24  C23     0.00   0.0  0
 0YE  CONST_20  C13  C27  O5   N3    180.00   0.0  0
 0YE  CONST_21  C16  C14  C27  C13   180.00   0.0  0
 0YE  CONST_22  H20  C14  C16  N3    180.00   0.0  0
 0YE  CONST_23  H21  C22  C21  C16     0.00   0.0  0
 0YE  CONST_24  H25  C26  C21  C16     0.00   0.0  0
 0YE  CONST_25  H22  C23  C22  C21   180.00   0.0  0
 0YE  CONST_26  H24  C25  C26  C21   180.00   0.0  0
 0YE  CONST_27  H23  C24  C23  C22   180.00   0.0  0
 0YE  CONST_28  HXT  OXT  C11  O2      0.00   0.0  0
 0YE  Var_01    C12  C13  C27  O5    -72.64  30.0  2
 0YE  Var_02    C27  C13  C12  C11  -179.84  30.0  3
 0YE  Var_03    C13  C12  C11  O2      0.62  30.0  2

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
 0YE  plan-1  N3   0.020
 0YE  plan-1  O5   0.020
 0YE  plan-1  C13  0.020
 0YE  plan-1  C14  0.020
 0YE  plan-1  C16  0.020
 0YE  plan-1  C21  0.020
 0YE  plan-1  C27  0.020
 0YE  plan-1  H20  0.020
 0YE  plan-2  C16  0.020
 0YE  plan-2  C21  0.020
 0YE  plan-2  C22  0.020
 0YE  plan-2  C23  0.020
 0YE  plan-2  C24  0.020
 0YE  plan-2  C25  0.020
 0YE  plan-2  C26  0.020
 0YE  plan-2  H21  0.020
 0YE  plan-2  H22  0.020
 0YE  plan-2  H23  0.020
 0YE  plan-2  H24  0.020
 0YE  plan-2  H25  0.020
 0YE  plan-3  O2   0.020
 0YE  plan-3  C11  0.020
 0YE  plan-3  C12  0.020
 0YE  plan-3  OXT  0.020
 0YE  plan-3  HXT  0.020

