# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:16:10 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  13  9  .  2022-03-07  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.521  -0.6581   0.9337   0.0984
 02J  C5   C  CR5    0   0.426  -1.8121   0.2352  -0.0084
 02J  C6   C  CH3    0  -0.749  -3.2425   0.6174   0.0216
 02J  O1   O  O      0  -0.350  -1.5179  -1.0614  -0.1751
 02J  N2   N  N      0  -0.173  -0.1650  -1.2348  -0.1817
 02J  C3   C  CR5    0   0.076   0.3554  -0.0518  -0.0197
 02J  C41  C  C      0   0.358   1.8574   0.1630   0.0254
 02J  O42  O  O      0  -0.605   2.2068   1.3421   0.2036
 02J  H4   H  HCR5   0   0.263  -0.5372   1.9938   0.2373
 02J  H6   H  HCH3   0   0.262  -3.7434   0.3543  -0.9109
 02J  H6A  H  HCH3   0   0.263  -3.7703   0.1163   0.8341
 02J  H6B  H  HCH3   0   0.271  -3.3352   1.6909   0.1671
 02J  OXT  O  OC    -1  -0.520   2.5694  -0.8430  -0.1178

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  1.419  0.020  1.419
 02J  C4   C5   aromatic  1.353  0.020  1.353
 02J  C4   H4   single    0.930  0.020  1.080
 02J  O1   C5   aromatic  1.340  0.020  1.340
 02J  C5   C6   single    1.481  0.020  1.481
 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  1.364  0.020  1.364
 02J  C3   N2   aromatic  1.303  0.020  1.303
 02J  C41  C3   single    1.518  0.020  1.518
 02J  O42  C41  deloc     1.243  0.020  1.243
 02J  C41  OXT  deloc     1.241  0.020  1.241

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   127.95  3.000
 02J  H4   C4   C5   127.92  3.000
 02J  C3   C4   C5   104.13  3.000
 02J  O1   C5   C6   117.67  3.000
 02J  C6   C5   C4   133.54  3.000
 02J  O1   C5   C4   108.79  3.000
 02J  H6B  C6   H6A  108.22  3.000
 02J  H6B  C6   H6   108.26  3.000
 02J  H6A  C6   H6   107.68  3.000
 02J  H6B  C6   C5   109.88  3.000
 02J  H6A  C6   C5   111.35  3.000
 02J  H6   C6   C5   111.34  3.000
 02J  N2   O1   C5   109.96  3.000
 02J  C3   N2   O1   106.27  3.000
 02J  C41  C3   N2   121.84  3.000
 02J  C41  C3   C4   127.32  3.000
 02J  N2   C3   C4   110.84  3.000
 02J  OXT  C41  O42  128.65  3.000
 02J  OXT  C41  C3   116.72  3.000
 02J  O42  C41  C3   114.63  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  Var_01    O42  C41  C3  C4    0.97  30.0  2
 02J  Var_02    H6   C6   C5  C4  119.55  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

