# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 09:34:16 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2ccccc2)c1C(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
 MOK  MOK  '5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid'  ligand  24  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MOK
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
 MOK  C1   C  CH3   0  -0.757   3.8251   0.5010  -0.1991
 MOK  C2   C  CR5   0   0.493   2.3536   0.6597  -0.2178
 MOK  C3   C  CR5   0  -0.344   1.2948  -0.1890  -0.0374
 MOK  C4   C  C     0   0.458   1.3217  -1.6059   0.3185
 MOK  O5   O  OH1   0  -0.596   2.5497  -2.1076   0.2821
 MOK  O6   O  O     0  -0.429   0.3473  -2.2494   0.6227
 MOK  C7   C  CR5   0   0.270   0.1524   0.6544  -0.1800
 MOK  N8   N  N     0  -0.160   0.5181   1.8786  -0.4220
 MOK  O9   O  O     0  -0.326   1.8827   1.8769  -0.4401
 MOK  C10  C  CR6   0   0.059  -1.2823   0.3438  -0.0996
 MOK  C11  C  CR16  0  -0.266  -1.8329  -0.6904  -0.8532
 MOK  C12  C  CR16  0  -0.248  -3.1960  -0.9361  -0.8043
 MOK  C13  C  CR16  0  -0.254  -4.0185  -0.1580   0.0017
 MOK  C14  C  CR16  0  -0.245  -3.4741   0.8745   0.7524
 MOK  C15  C  CR16  0  -0.280  -2.1108   1.1290   0.6987
 MOK  H1   H  HCH3  0   0.275   4.3152   1.4501  -0.4043
 MOK  H2   H  HCH3  0   0.280   4.1602   0.1396   0.7721
 MOK  H3   H  HCH3  0   0.280   4.1434  -0.2232  -0.9469
 MOK  H4   H  HOH1  0   0.490   2.5320  -3.0415   0.5404
 MOK  H5   H  HCR6  0   0.256  -1.2009  -1.2924  -1.4919
 MOK  H6   H  HCR6  0   0.262  -3.6181  -1.7376  -1.3963
 MOK  H7   H  HCR6  0   0.262  -5.0814  -0.3574   0.0429
 MOK  H8   H  HCR6  0   0.262  -4.1090   1.4824   1.3832
 MOK  H9   H  HCR6  0   0.259  -1.6877   1.9324   1.2877

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
 MOK  O6   C4   double    1.207  0.020  1.207
 MOK  C4   O5   single    1.327  0.020  1.327
 MOK  C4   C3   single    1.461  0.020  1.461
 MOK  C12  C11  aromatic  1.386  0.020  1.386
 MOK  C12  C13  aromatic  1.390  0.020  1.390
 MOK  C11  C10  aromatic  1.393  0.020  1.393
 MOK  C1   C2   single    1.480  0.020  1.480
 MOK  C3   C2   aromatic  1.369  0.020  1.369
 MOK  C3   C7   aromatic  1.427  0.020  1.427
 MOK  C13  C14  aromatic  1.388  0.020  1.388
 MOK  C2   O9   aromatic  1.324  0.020  1.324
 MOK  C10  C7   single    1.470  0.020  1.470
 MOK  C10  C15  aromatic  1.393  0.020  1.393
 MOK  C7   N8   aromatic  1.300  0.020  1.300
 MOK  O9   N8   aromatic  1.365  0.020  1.365
 MOK  C14  C15  aromatic  1.388  0.020  1.388
 MOK  C1   H1   single    0.970  0.020  1.090
 MOK  C1   H2   single    0.970  0.020  1.090
 MOK  C1   H3   single    0.970  0.020  1.090
 MOK  O5   H4   single    0.850  0.020  0.980
 MOK  C11  H5   single    0.930  0.020  1.080
 MOK  C12  H6   single    0.930  0.020  1.080
 MOK  C13  H7   single    0.930  0.020  1.080
 MOK  C14  H8   single    0.930  0.020  1.080
 MOK  C15  H9   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
 MOK  H3   C1   H2   107.57  3.000
 MOK  H3   C1   H1   108.61  3.000
 MOK  H2   C1   H1   108.61  3.000
 MOK  H3   C1   C2   110.69  3.000
 MOK  H2   C1   C2   110.66  3.000
 MOK  H1   C1   C2   110.61  3.000
 MOK  O9   C2   C3   108.48  3.000
 MOK  O9   C2   C1   117.02  3.000
 MOK  C3   C2   C1   134.49  3.000
 MOK  C7   C3   C4   127.74  3.000
 MOK  C7   C3   C2   103.86  3.000
 MOK  C4   C3   C2   128.25  3.000
 MOK  O6   C4   O5   123.54  3.000
 MOK  O5   C4   C3   112.15  3.000
 MOK  O6   C4   C3   124.31  3.000
 MOK  H4   O5   C4   109.88  3.000
 MOK  C10  C7   N8   118.92  3.000
 MOK  N8   C7   C3   110.47  3.000
 MOK  C10  C7   C3   130.61  3.000
 MOK  O9   N8   C7   106.41  3.000
 MOK  N8   O9   C2   110.77  3.000
 MOK  C15  C10  C11  119.56  3.000
 MOK  C15  C10  C7   119.52  3.000
 MOK  C11  C10  C7   120.86  3.000
 MOK  H5   C11  C12  119.79  3.000
 MOK  H5   C11  C10  120.12  3.000
 MOK  C12  C11  C10  120.09  3.000
 MOK  H6   C12  C13  120.07  3.000
 MOK  H6   C12  C11  119.72  3.000
 MOK  C13  C12  C11  120.21  3.000
 MOK  H7   C13  C14  120.12  3.000
 MOK  H7   C13  C12  120.01  3.000
 MOK  C14  C13  C12  119.87  3.000
 MOK  H8   C14  C15  119.73  3.000
 MOK  H8   C14  C13  120.21  3.000
 MOK  C15  C14  C13  120.06  3.000
 MOK  H9   C15  C14  119.94  3.000
 MOK  H9   C15  C10  119.85  3.000
 MOK  C14  C15  C10  120.21  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
 MOK  CONST_01  C10  C7   C3   C2   180.00   0.0  0
 MOK  CONST_02  N8   C7   C3   C2     0.00   0.0  0
 MOK  CONST_03  C7   N8   O9   C2     0.00   0.0  0
 MOK  CONST_04  N8   O9   C2   C3     0.00   0.0  0
 MOK  CONST_07  O9   N8   C7   C3     0.00   0.0  0
 MOK  CONST_08  O9   C2   C3   C7     0.00   0.0  0
 MOK  CONST_09  C12  C11  C10  C7   180.00   0.0  0
 MOK  CONST_10  C14  C15  C10  C7   180.00   0.0  0
 MOK  CONST_13  C10  C7   N8   O9   180.00   0.0  0
 MOK  CONST_14  C13  C12  C11  C10    0.00   0.0  0
 MOK  CONST_15  C13  C14  C15  C10    0.00   0.0  0
 MOK  CONST_16  C14  C13  C12  C11    0.00   0.0  0
 MOK  CONST_17  C14  C15  C10  C11    0.00   0.0  0
 MOK  CONST_18  C15  C10  C11  C12    0.00   0.0  0
 MOK  CONST_19  C15  C14  C13  C12    0.00   0.0  0
 MOK  CONST_20  C7   C3   C2   C1   180.00   0.0  0
 MOK  CONST_21  N8   O9   C2   C1   180.00   0.0  0
 MOK  CONST_22  O9   C2   C3   C4   180.00   0.0  0
 MOK  CONST_23  C10  C7   C3   C4     0.00   0.0  0
 MOK  CONST_24  N8   C7   C3   C4   180.00   0.0  0
 MOK  CONST_25  H5   C11  C10  C7     0.00   0.0  0
 MOK  CONST_26  H9   C15  C10  C7     0.00   0.0  0
 MOK  CONST_27  H6   C12  C11  C10  180.00   0.0  0
 MOK  CONST_28  H8   C14  C15  C10  180.00   0.0  0
 MOK  CONST_29  H7   C13  C12  C11  180.00   0.0  0
 MOK  CONST_30  H4   O5   C4   C3   180.00   0.0  0
 MOK  Var_01    O6   C4   C3   C2   170.33  30.0  2
 MOK  Var_02    H1   C1   C2   C3   179.47  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
 MOK  plan-1  C1   0.020
 MOK  plan-1  C2   0.020
 MOK  plan-1  C3   0.020
 MOK  plan-1  C4   0.020
 MOK  plan-1  C7   0.020
 MOK  plan-1  N8   0.020
 MOK  plan-1  O9   0.020
 MOK  plan-1  C10  0.020
 MOK  plan-2  C7   0.020
 MOK  plan-2  C10  0.020
 MOK  plan-2  C11  0.020
 MOK  plan-2  C12  0.020
 MOK  plan-2  C13  0.020
 MOK  plan-2  C14  0.020
 MOK  plan-2  C15  0.020
 MOK  plan-2  H5   0.020
 MOK  plan-2  H6   0.020
 MOK  plan-2  H7   0.020
 MOK  plan-2  H8   0.020
 MOK  plan-2  H9   0.020
 MOK  plan-3  C3   0.020
 MOK  plan-3  C4   0.020
 MOK  plan-3  O5   0.020
 MOK  plan-3  O6   0.020
 MOK  plan-3  H4   0.020

