# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:16:31 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  23  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 PERFECT
;

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  -0.751   3.8160   0.5679  -0.1656
 MOK  C2   C  CR5    0   0.427   2.3405   0.6898  -0.1891
 MOK  C3   C  CR5    0  -0.375   1.3146  -0.1700   0.0649
 MOK  C4   C  C      0   0.349   1.4067  -1.5938   0.5494
 MOK  O5   O  OC    -1  -0.591   2.4881  -2.1803   0.3483
 MOK  O6   O  O      0  -0.580   0.3996  -2.0480   1.1199
 MOK  C7   C  CR5    0   0.227   0.1573   0.6411  -0.1441
 MOK  N8   N  N      0  -0.181   0.4865   1.8538  -0.4931
 MOK  O9   O  O      0  -0.346   1.8471   1.8895  -0.5110
 MOK  C10  C  C      0   0.081  -1.2720   0.3072  -0.0548
 MOK  C11  C  C1     0  -0.268  -1.7737  -0.8586  -0.6305
 MOK  C12  C  C1     0  -0.252  -3.1331  -1.1270  -0.5951
 MOK  C13  C  C1     0  -0.261  -4.0075  -0.2421   0.0252
 MOK  C14  C  C1     0  -0.246  -3.5144   0.9199   0.6016
 MOK  C15  C  C1     0  -0.291  -2.1543   1.1953   0.5574
 MOK  H1   H  HCH3   0   0.257   4.2724   1.4134   0.3493
 MOK  H2   H  HCH3   0   0.269   4.1018  -0.3536   0.3298
 MOK  H3   H  HCH3   0   0.262   4.2175   0.5434  -1.1807
 MOK  H5   H  H      0   0.248  -1.1062  -1.5500  -1.1254
 MOK  H6   H  H      0   0.256  -3.5121  -2.0315  -1.0526
 MOK  H7   H  H      0   0.257  -5.0676  -0.4584   0.0567
 MOK  H8   H  H      0   0.257  -4.1868   1.6150   1.0875
 MOK  H9   H  H      0   0.252  -1.7753   2.1017   1.0117

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   deloc     1.243  0.020  1.243
 MOK  C4   O5   deloc     1.247  0.020  1.247
 MOK  C4   C3   single    1.507  0.020  1.507
 MOK  C12  C11  aromatic  1.386  0.020  1.386
 MOK  C12  C13  aromatic  1.390  0.020  1.390
 MOK  C11  C10  aromatic  1.394  0.020  1.394
 MOK  C1   C2   single    1.481  0.020  1.481
 MOK  C3   C2   aromatic  1.362  0.020  1.362
 MOK  C3   C7   aromatic  1.429  0.020  1.429
 MOK  C13  C14  aromatic  1.388  0.020  1.388
 MOK  C2   O9   aromatic  1.336  0.020  1.336
 MOK  C10  C7   single    1.470  0.020  1.470
 MOK  C10  C15  aromatic  1.393  0.020  1.393
 MOK  C7   N8   aromatic  1.304  0.020  1.304
 MOK  O9   N8   aromatic  1.361  0.020  1.361
 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  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   107.98  3.000
 MOK  H3   C1   H1   107.61  3.000
 MOK  H2   C1   H1   109.45  3.000
 MOK  H3   C1   C2   110.70  3.000
 MOK  H2   C1   C2   109.87  3.000
 MOK  H1   C1   C2   111.15  3.000
 MOK  O9   C2   C3   109.47  3.000
 MOK  O9   C2   C1   116.47  3.000
 MOK  C3   C2   C1   134.06  3.000
 MOK  C7   C3   C4   129.27  3.000
 MOK  C7   C3   C2   102.97  3.000
 MOK  C4   C3   C2   127.61  3.000
 MOK  O6   C4   O5   127.21  3.000
 MOK  O5   C4   C3   116.47  3.000
 MOK  O6   C4   C3   116.31  3.000
 MOK  C10  C7   N8   118.21  3.000
 MOK  N8   C7   C3   111.26  3.000
 MOK  C10  C7   C3   130.51  3.000
 MOK  O9   N8   C7   106.28  3.000
 MOK  N8   O9   C2   110.02  3.000
 MOK  C15  C10  C11  119.12  3.000
 MOK  C15  C10  C7   119.83  3.000
 MOK  C11  C10  C7   120.98  3.000
 MOK  H5   C11  C12  119.57  3.000
 MOK  H5   C11  C10  120.13  3.000
 MOK  C12  C11  C10  120.29  3.000
 MOK  H6   C12  C13  120.03  3.000
 MOK  H6   C12  C11  119.64  3.000
 MOK  C13  C12  C11  120.33  3.000
 MOK  H7   C13  C14  120.22  3.000
 MOK  H7   C13  C12  120.12  3.000
 MOK  C14  C13  C12  119.66  3.000
 MOK  H8   C14  C15  119.70  3.000
 MOK  H8   C14  C13  120.24  3.000
 MOK  C15  C14  C13  120.06  3.000
 MOK  H9   C15  C14  119.71  3.000
 MOK  H9   C15  C10  119.76  3.000
 MOK  C14  C15  C10  120.52  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  Var_01    O6   C4   C3   C2    157.38  30.0  2
 MOK  Var_02    H1   C1   C2   C3   -134.02  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

