# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:40:58 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: N-(5-methyl-1,2-oxazol-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cc(C)on1
#
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
 J5G  J5G  N-(5-methyl-1,2-oxazol-3-yl)acetamide  ligand  18  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J5G
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
 J5G  C4  C  CR5   0   0.441  -2.0573  -0.4428   0.0368
 J5G  C5  C  CH3   0  -0.747  -3.3371  -1.1853   0.0394
 J5G  N1  N  N     0  -0.220  -0.8412   1.4032   0.0788
 J5G  O   O  O     0  -0.461   2.0567  -1.5361  -0.0757
 J5G  C1  C  C     0   0.521   2.2953  -0.3454  -0.0324
 J5G  C   C  CH3   0  -0.782   3.6970   0.1994   0.0037
 J5G  N   N  NH1   0  -0.723   1.3165   0.6035   0.0057
 J5G  C2  C  CR5   0   0.496  -0.0420   0.3721   0.0239
 J5G  O1  O  O     0  -0.338  -2.1058   0.8895   0.0867
 J5G  C3  C  CR15  0  -0.517  -0.7654  -0.8490  -0.0060
 J5G  H1  H  HCH3  0   0.270  -3.9641  -0.8952  -0.8042
 J5G  H2  H  HCH3  0   0.269  -3.1437  -2.2529  -0.0276
 J5G  H3  H  HCH3  0   0.271  -3.9017  -0.9966   0.9533
 J5G  H4  H  HCH3  0   0.275   4.2875  -0.2669  -0.7836
 J5G  H5  H  HCH3  0   0.258   3.7536   1.2799  -0.1088
 J5G  H6  H  HCH3  0   0.279   4.1542  -0.0696   0.9568
 J5G  H7  H  HNH1  0   0.418   1.5932   1.5740   0.0353
 J5G  H8  H  HCR5  0   0.289  -0.3968  -1.8560  -0.0531

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
 J5G  O   C1  double    1.215  0.020  1.215
 J5G  C   C1  single    1.504  0.020  1.504
 J5G  C1  N   single    1.364  0.020  1.364
 J5G  N   C2  single    1.378  0.020  1.378
 J5G  N1  C2  aromatic  1.306  0.020  1.306
 J5G  N1  O1  aromatic  1.365  0.020  1.365
 J5G  C2  C3  aromatic  1.420  0.020  1.420
 J5G  O1  C4  aromatic  1.334  0.020  1.334
 J5G  C3  C4  aromatic  1.355  0.020  1.355
 J5G  C4  C5  single    1.480  0.020  1.480
 J5G  C5  H1  single    0.970  0.020  1.090
 J5G  C5  H2  single    0.970  0.020  1.090
 J5G  C5  H3  single    0.970  0.020  1.090
 J5G  C   H4  single    0.970  0.020  1.090
 J5G  C   H5  single    0.970  0.020  1.090
 J5G  C   H6  single    0.970  0.020  1.090
 J5G  N   H7  single    0.860  0.020  1.020
 J5G  C3  H8  single    0.930  0.020  1.080

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
 J5G  C3  C4  O1  109.59  3.000
 J5G  C3  C4  C5  132.40  3.000
 J5G  O1  C4  C5  118.01  3.000
 J5G  H3  C5  H2  108.28  3.000
 J5G  H3  C5  H1  107.74  3.000
 J5G  H2  C5  H1  108.41  3.000
 J5G  H3  C5  C4  111.25  3.000
 J5G  H2  C5  C4  109.80  3.000
 J5G  H1  C5  C4  111.25  3.000
 J5G  O1  N1  C2  105.68  3.000
 J5G  N   C1  C   114.59  3.000
 J5G  N   C1  O   122.81  3.000
 J5G  C   C1  O   122.60  3.000
 J5G  H6  C   H5  108.27  3.000
 J5G  H6  C   H4  107.38  3.000
 J5G  H5  C   H4  108.81  3.000
 J5G  H6  C   C1  108.79  3.000
 J5G  H5  C   C1  113.94  3.000
 J5G  H4  C   C1  109.44  3.000
 J5G  H7  N   C2  115.54  3.000
 J5G  H7  N   C1  118.23  3.000
 J5G  C2  N   C1  126.23  3.000
 J5G  C3  C2  N   130.27  3.000
 J5G  C3  C2  N1  111.60  3.000
 J5G  N   C2  N1  118.12  3.000
 J5G  N1  O1  C4  109.99  3.000
 J5G  H8  C3  C2  129.26  3.000
 J5G  H8  C3  C4  127.60  3.000
 J5G  C2  C3  C4  103.14  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
 J5G  CONST_01  C2  N1  O1  C4    0.00   0.0  0
 J5G  CONST_02  N1  C2  C3  C4    0.00   0.0  0
 J5G  CONST_03  C3  C4  O1  N1    0.00   0.0  0
 J5G  CONST_04  O1  C4  C3  C2    0.00   0.0  0
 J5G  CONST_05  C3  C2  N1  O1    0.00   0.0  0
 J5G  CONST_06  N   C2  C3  C4  180.00   0.0  0
 J5G  CONST_07  N1  O1  C4  C5  180.00   0.0  0
 J5G  CONST_08  C2  C3  C4  C5  180.00   0.0  0
 J5G  CONST_09  O1  N1  C2  N   180.00   0.0  0
 J5G  CONST_10  H8  C3  C2  N1  180.00   0.0  0
 J5G  CONST_11  C1  N   C2  N1  180.00   0.0  0
 J5G  CONST_12  C3  C2  N   C1    0.00   0.0  0
 J5G  CONST_13  H7  N   C2  N1    0.00   0.0  0
 J5G  CONST_14  C2  N   C1  O     0.00   0.0  0
 J5G  CONST_15  C2  N   C1  C   180.00   0.0  0
 J5G  Var_01    H1  C5  C4  O1   58.66  30.0  2
 J5G  Var_02    H4  C   C1  O    49.28  30.0  3

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
 J5G  plan-1  C4  0.020
 J5G  plan-1  C5  0.020
 J5G  plan-1  N1  0.020
 J5G  plan-1  N   0.020
 J5G  plan-1  C2  0.020
 J5G  plan-1  O1  0.020
 J5G  plan-1  C3  0.020
 J5G  plan-1  H8  0.020
 J5G  plan-2  O   0.020
 J5G  plan-2  C1  0.020
 J5G  plan-2  C   0.020
 J5G  plan-2  N   0.020
 J5G  plan-2  C2  0.020
 J5G  plan-2  H7  0.020

