# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 03:05:37 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: methyl N-(5-methyl-1,2-oxazole-3-carbonyl)glycinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CNC(=O)c1cc(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
 K0Y  K0Y  'methyl N-(5-methyl-1,2-oxazole-3-carbonyl)glycinate'  ligand  24  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K0Y
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
 K0Y  N1   N  N     0  -0.168   1.7467   0.9984  -0.1989
 K0Y  C4   C  CR5   0   0.143   1.6908  -0.2939  -0.0510
 K0Y  C5   C  CR15  0  -0.495   2.9813  -0.8590   0.0530
 K0Y  C6   C  CR5   0   0.432   3.8040   0.2137  -0.0441
 K0Y  C7   C  CH3   0  -0.747   5.2740   0.3718  -0.0201
 K0Y  N    N  NH1   0  -0.659  -0.6989  -0.2608  -0.0484
 K0Y  C    C  CH3   0  -0.426  -5.3601   0.7022   0.0161
 K0Y  O    O  O2    0  -0.446  -4.2684  -0.2230   0.0090
 K0Y  C1   C  C     0   0.566  -3.0488   0.2742  -0.0176
 K0Y  C2   C  CH2   0  -0.370  -2.0187  -0.8277  -0.0138
 K0Y  C3   C  C     0   0.552   0.3954  -1.0257  -0.0072
 K0Y  O1   O  O     0  -0.442  -2.7864   1.4497  -0.0409
 K0Y  O2   O  O     0  -0.473   0.3803  -2.2442   0.0627
 K0Y  O3   O  O     0  -0.324   3.0586   1.3185  -0.1961
 K0Y  H1   H  HCR5  0   0.288   3.2506  -1.8928   0.1818
 K0Y  H2   H  HCH3  0   0.273   5.6463   0.7405  -0.9765
 K0Y  H3   H  HCH3  0   0.273   5.5837   1.0756   0.7528
 K0Y  H4   H  HCH3  0   0.271   5.7434  -0.5875   0.1822
 K0Y  H5   H  HNH1  0   0.413  -0.6090   0.7444  -0.0941
 K0Y  H6   H  HCH3  0   0.246  -5.3336   1.3354   0.9019
 K0Y  H7   H  HCH3  0   0.245  -5.3555   1.3249  -0.8775
 K0Y  H8   H  HCH3  0   0.258  -6.2611   0.0971   0.0307
 K0Y  H9   H  HCH2  0   0.295  -2.1945  -1.4818  -0.8730
 K0Y  H10  H  HCH2  0   0.295  -2.1625  -1.4424   0.8797

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
 K0Y  O3  N1   aromatic  1.350  0.020  1.350
 K0Y  O3  C6   aromatic  1.341  0.020  1.341
 K0Y  O1  C1   double    1.205  0.020  1.205
 K0Y  N1  C4   aromatic  1.302  0.020  1.302
 K0Y  N   C2   single    1.437  0.020  1.437
 K0Y  N   C3   single    1.336  0.020  1.336
 K0Y  C6  C7   single    1.479  0.020  1.479
 K0Y  C6  C5   aromatic  1.355  0.020  1.355
 K0Y  C1  C2   single    1.508  0.020  1.508
 K0Y  C1  O    single    1.317  0.020  1.317
 K0Y  C4  C3   single    1.488  0.020  1.488
 K0Y  C4  C5   aromatic  1.413  0.020  1.413
 K0Y  C   O    single    1.431  0.020  1.431
 K0Y  C3  O2   double    1.221  0.020  1.221
 K0Y  C5  H1   single    0.930  0.020  1.080
 K0Y  C7  H2   single    0.970  0.020  1.090
 K0Y  C7  H3   single    0.970  0.020  1.090
 K0Y  C7  H4   single    0.970  0.020  1.090
 K0Y  N   H5   single    0.860  0.020  1.020
 K0Y  C   H6   single    0.970  0.020  1.090
 K0Y  C   H7   single    0.970  0.020  1.090
 K0Y  C   H8   single    0.970  0.020  1.090
 K0Y  C2  H9   single    0.970  0.020  1.090
 K0Y  C2  H10  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
 K0Y  O3   N1  C4  106.07  3.000
 K0Y  C3   C4  C5  126.60  3.000
 K0Y  C5   C4  N1  111.48  3.000
 K0Y  C3   C4  N1  121.92  3.000
 K0Y  H1   C5  C6  128.10  3.000
 K0Y  H1   C5  C4  128.45  3.000
 K0Y  C6   C5  C4  103.45  3.000
 K0Y  O3   C6  C7  117.79  3.000
 K0Y  C7   C6  C5  133.39  3.000
 K0Y  O3   C6  C5  108.83  3.000
 K0Y  H4   C7  H3  108.37  3.000
 K0Y  H4   C7  H2  108.31  3.000
 K0Y  H3   C7  H2  107.85  3.000
 K0Y  H4   C7  C6  109.75  3.000
 K0Y  H3   C7  C6  111.28  3.000
 K0Y  H2   C7  C6  111.18  3.000
 K0Y  H5   N   C3  119.88  3.000
 K0Y  H5   N   C2  118.39  3.000
 K0Y  C3   N   C2  121.72  3.000
 K0Y  H8   C   H7  109.46  3.000
 K0Y  H8   C   H6  109.47  3.000
 K0Y  H7   C   H6  109.55  3.000
 K0Y  H8   C   O   105.84  3.000
 K0Y  H7   C   O   111.24  3.000
 K0Y  H6   C   O   111.19  3.000
 K0Y  C1   O   C   117.54  3.000
 K0Y  O1   C1  C2  124.34  3.000
 K0Y  C2   C1  O   110.89  3.000
 K0Y  O1   C1  O   124.78  3.000
 K0Y  H10  C2  H9  106.51  3.000
 K0Y  H10  C2  C1  108.83  3.000
 K0Y  H9   C2  C1  108.96  3.000
 K0Y  H10  C2  N   111.23  3.000
 K0Y  H9   C2  N   111.38  3.000
 K0Y  C1   C2  N   109.82  3.000
 K0Y  O2   C3  N   124.28  3.000
 K0Y  O2   C3  C4  120.21  3.000
 K0Y  N    C3  C4  115.50  3.000
 K0Y  C6   O3  N1  110.17  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
 K0Y  CONST_01  C5  C6  O3  N1    0.00   0.0  0
 K0Y  CONST_02  C6  C5  C4  N1    0.00   0.0  0
 K0Y  CONST_03  C6  O3  N1  C4    0.00   0.0  0
 K0Y  CONST_04  O3  C6  C5  C4    0.00   0.0  0
 K0Y  CONST_05  O3  N1  C4  C5    0.00   0.0  0
 K0Y  CONST_06  C7  C6  O3  N1  180.00   0.0  0
 K0Y  CONST_07  C7  C6  C5  C4  180.00   0.0  0
 K0Y  CONST_08  C3  C4  C5  C6  180.00   0.0  0
 K0Y  CONST_09  O3  N1  C4  C3  180.00   0.0  0
 K0Y  CONST_10  H1  C5  C4  N1  180.00   0.0  0
 K0Y  CONST_11  C2  N   C3  C4  180.00   0.0  0
 K0Y  CONST_12  H5  N   C3  C4    0.00   0.0  0
 K0Y  CONST_13  O2  C3  N   C2    0.00   0.0  0
 K0Y  Var_01    N   C3  C4  N1   -3.87  30.0  2
 K0Y  Var_02    H2  C7  C6  C5  115.29  30.0  2
 K0Y  Var_03    O1  C1  C2  N    -0.28  30.0  1
 K0Y  Var_04    C3  N   C2  C1  177.72  30.0  1
 K0Y  Var_05    H6  C   O   C1  -61.65  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
 K0Y  plan-1  N1  0.020
 K0Y  plan-1  C4  0.020
 K0Y  plan-1  C5  0.020
 K0Y  plan-1  C6  0.020
 K0Y  plan-1  C7  0.020
 K0Y  plan-1  C3  0.020
 K0Y  plan-1  O3  0.020
 K0Y  plan-1  H1  0.020
 K0Y  plan-2  C4  0.020
 K0Y  plan-2  N   0.020
 K0Y  plan-2  C2  0.020
 K0Y  plan-2  C3  0.020
 K0Y  plan-2  O2  0.020
 K0Y  plan-2  H5  0.020
 K0Y  plan-3  O   0.020
 K0Y  plan-3  C1  0.020
 K0Y  plan-3  C2  0.020
 K0Y  plan-3  O1  0.020

