# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:50:51 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 5-methyl-1,2-oxazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c1)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
 02J  02J  '5-methyl-1,2-oxazole-3-carboxylic acid'  peptide  14  9  .  2022-03-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_02J
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
 02J  C4   C  CR15  0  -0.489  -0.6620   0.9804   0.0420
 02J  C5   C  CR5   0   0.436  -1.8036   0.2541  -0.0270
 02J  C6   C  CH3   0  -0.745  -3.2386   0.6098  -0.0041
 02J  O1   O  O     0  -0.322  -1.4811  -1.0435  -0.1393
 02J  N2   N  N     0  -0.142  -0.1419  -1.1997  -0.1477
 02J  C3   C  CR5   0   0.132   0.3528   0.0013  -0.0400
 02J  C41  C  C     0   0.525   1.8115   0.2475  -0.0128
 02J  O42  O  O     0  -0.418   2.2692   1.3545   0.1059
 02J  H4   H  HCR5  0   0.292  -0.5581   2.0475   0.1345
 02J  H6   H  HCH3  0   0.274  -3.7356   0.3018  -0.9247
 02J  H6A  H  HCH3  0   0.274  -3.7510   0.1284   0.8294
 02J  H6B  H  HCH3  0   0.271  -3.3478   1.6860   0.1014
 02J  OXT  O  OH1   0  -0.581   2.5169  -0.8594  -0.1331
 02J  HXT  H  HOH1  0   0.495   3.4648  -0.6569  -0.1111

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
 02J  C3   C4   aromatic  1.412  0.020  1.412
 02J  C4   C5   aromatic  1.355  0.020  1.355
 02J  C4   H4   single    0.930  0.020  1.080
 02J  O1   C5   aromatic  1.342  0.020  1.342
 02J  C5   C6   single    1.479  0.020  1.479
 02J  C6   H6   single    0.970  0.020  1.090
 02J  C6   H6A  single    0.970  0.020  1.090
 02J  C6   H6B  single    0.970  0.020  1.090
 02J  N2   O1   aromatic  1.348  0.020  1.348
 02J  C3   N2   aromatic  1.303  0.020  1.303
 02J  C41  C3   single    1.480  0.020  1.480
 02J  O42  C41  double    1.204  0.020  1.204
 02J  C41  OXT  single    1.318  0.020  1.318
 02J  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
 02J  H4   C4   C3   128.54  3.000
 02J  H4   C4   C5   128.12  3.000
 02J  C3   C4   C5   103.34  3.000
 02J  O1   C5   C6   117.85  3.000
 02J  C6   C5   C4   133.47  3.000
 02J  O1   C5   C4   108.68  3.000
 02J  H6B  C6   H6A  108.40  3.000
 02J  H6B  C6   H6   108.41  3.000
 02J  H6A  C6   H6   107.84  3.000
 02J  H6B  C6   C5   109.71  3.000
 02J  H6A  C6   C5   111.20  3.000
 02J  H6   C6   C5   111.18  3.000
 02J  N2   O1   C5   110.56  3.000
 02J  C3   N2   O1   105.65  3.000
 02J  C41  C3   N2   121.94  3.000
 02J  C41  C3   C4   126.29  3.000
 02J  N2   C3   C4   111.77  3.000
 02J  OXT  C41  O42  125.30  3.000
 02J  OXT  C41  C3   112.72  3.000
 02J  O42  C41  C3   121.98  3.000
 02J  HXT  OXT  C41  110.23  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
 02J  CONST_01  O1   N2   C3   C4    0.00   0.0  0
 02J  CONST_02  N2   O1   C5   C4    0.00   0.0  0
 02J  CONST_03  N2   C3   C4   C5    0.00   0.0  0
 02J  CONST_04  C3   N2   O1   C5    0.00   0.0  0
 02J  CONST_05  C3   C4   C5   O1    0.00   0.0  0
 02J  CONST_06  C41  C3   C4   C5  180.00   0.0  0
 02J  CONST_07  C3   C4   C5   C6  180.00   0.0  0
 02J  CONST_08  N2   O1   C5   C6  180.00   0.0  0
 02J  CONST_09  C41  C3   N2   O1  180.00   0.0  0
 02J  CONST_10  H4   C4   C5   O1  180.00   0.0  0
 02J  CONST_11  HXT  OXT  C41  C3  180.00   0.0  0
 02J  Var_01    O42  C41  C3   C4    1.11  30.0  3
 02J  Var_02    H6   C6   C5   C4  119.18  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
 02J  plan-1  C4   0.020
 02J  plan-1  C5   0.020
 02J  plan-1  C6   0.020
 02J  plan-1  O1   0.020
 02J  plan-1  N2   0.020
 02J  plan-1  C3   0.020
 02J  plan-1  C41  0.020
 02J  plan-1  H4   0.020
 02J  plan-2  C3   0.020
 02J  plan-2  C41  0.020
 02J  plan-2  O42  0.020
 02J  plan-2  OXT  0.020
 02J  plan-2  HXT  0.020

