# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:16:44 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c1CO)c2ccccc2
#
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
 MPK  MPK  (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol  ligand  25  14  .  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_MPK
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
 MPK  C1   C  CH3   0  -0.753   3.9296  -0.2541   0.2956
 MPK  C2   C  CR5   0   0.418   2.4776  -0.4834   0.1259
 MPK  C3   C  CR5   0  -0.204   1.3897   0.3177   0.2666
 MPK  C4   C  CH2   0  -0.275   1.3637   1.7515   0.6591
 MPK  O5   O  OH1   0  -0.661   1.3122   2.5522  -0.5063
 MPK  C6   C  CR5   0   0.252   0.2994  -0.5528  -0.0347
 MPK  N7   N  N     0  -0.180   0.7260  -1.7507  -0.3232
 MPK  O8   O  O     0  -0.340   2.0820  -1.7092  -0.2223
 MPK  C9   C  CR6   0   0.043  -1.1420  -0.2762  -0.0150
 MPK  C10  C  CR16  0  -0.306  -1.6400   0.9606  -0.4237
 MPK  C11  C  CR16  0  -0.241  -3.0063   1.2037  -0.4101
 MPK  C12  C  CR16  0  -0.256  -3.8888   0.2182   0.0102
 MPK  C13  C  CR16  0  -0.241  -3.3988  -1.0169   0.4165
 MPK  C14  C  CR16  0  -0.287  -2.0350  -1.2636   0.4052
 MPK  H1   H  HCH3  0   0.272   4.3426  -0.9035   1.0682
 MPK  H2   H  HCH3  0   0.274   4.4698  -0.4528  -0.6307
 MPK  H3   H  HCH3  0   0.266   4.1196   0.7773   0.5824
 MPK  H4   H  HCH2  0   0.223   0.4996   1.9320   1.3086
 MPK  H5   H  HCH2  0   0.229   2.2551   1.9791   1.2550
 MPK  H6   H  HOH1  0   0.460   1.1914   3.4660  -0.2285
 MPK  H7   H  HCR6  0   0.264  -0.9623   1.7291  -0.7725
 MPK  H8   H  HCR6  0   0.261  -3.3802   2.1656  -0.7352
 MPK  H9   H  HCR6  0   0.261  -4.9536   0.4111   0.0221
 MPK  H10  H  HCR6  0   0.261  -4.0801  -1.7896   0.7484
 MPK  H11  H  HCR6  0   0.257  -1.6601  -2.2226   0.7380

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
 MPK  C1   C2   single    1.480  0.020  1.480
 MPK  C4   C3   single    1.487  0.020  1.487
 MPK  C4   O5   single    1.415  0.020  1.415
 MPK  C2   C3   aromatic  1.358  0.020  1.358
 MPK  C2   O8   aromatic  1.334  0.020  1.334
 MPK  C10  C11  aromatic  1.388  0.020  1.388
 MPK  C10  C9   aromatic  1.395  0.020  1.395
 MPK  C3   C6   aromatic  1.427  0.020  1.427
 MPK  O8   N7   aromatic  1.360  0.020  1.360
 MPK  C11  C12  aromatic  1.388  0.020  1.388
 MPK  C6   N7   aromatic  1.304  0.020  1.304
 MPK  C6   C9   single    1.468  0.020  1.468
 MPK  C9   C14  aromatic  1.396  0.020  1.396
 MPK  C12  C13  aromatic  1.390  0.020  1.390
 MPK  C14  C13  aromatic  1.386  0.020  1.386
 MPK  C1   H1   single    0.970  0.020  1.090
 MPK  C1   H2   single    0.970  0.020  1.090
 MPK  C1   H3   single    0.970  0.020  1.090
 MPK  C4   H4   single    0.970  0.020  1.090
 MPK  C4   H5   single    0.970  0.020  1.090
 MPK  O5   H6   single    0.850  0.020  0.980
 MPK  C10  H7   single    0.930  0.020  1.080
 MPK  C11  H8   single    0.930  0.020  1.080
 MPK  C12  H9   single    0.930  0.020  1.080
 MPK  C13  H10  single    0.930  0.020  1.080
 MPK  C14  H11  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
 MPK  H3   C1   H2   108.09  3.000
 MPK  H3   C1   H1   108.17  3.000
 MPK  H2   C1   H1   107.80  3.000
 MPK  H3   C1   C2   110.41  3.000
 MPK  H2   C1   C2   111.12  3.000
 MPK  H1   C1   C2   111.14  3.000
 MPK  O8   C2   C3   109.36  3.000
 MPK  O8   C2   C1   117.59  3.000
 MPK  C3   C2   C1   133.05  3.000
 MPK  C6   C3   C4   129.08  3.000
 MPK  C6   C3   C2   103.31  3.000
 MPK  C4   C3   C2   127.60  3.000
 MPK  H5   C4   H4   106.55  3.000
 MPK  H5   C4   O5   111.09  3.000
 MPK  H4   C4   O5   111.49  3.000
 MPK  H5   C4   C3   109.24  3.000
 MPK  H4   C4   C3   109.21  3.000
 MPK  O5   C4   C3   109.21  3.000
 MPK  H6   O5   C4   107.70  3.000
 MPK  C9   C6   N7   119.82  3.000
 MPK  C9   C6   C3   129.22  3.000
 MPK  N7   C6   C3   110.92  3.000
 MPK  O8   N7   C6   106.36  3.000
 MPK  N7   O8   C2   110.05  3.000
 MPK  C14  C9   C10  119.15  3.000
 MPK  C14  C9   C6   119.92  3.000
 MPK  C10  C9   C6   120.92  3.000
 MPK  H7   C10  C11  119.69  3.000
 MPK  H7   C10  C9   120.03  3.000
 MPK  C11  C10  C9   120.27  3.000
 MPK  H8   C11  C12  120.16  3.000
 MPK  H8   C11  C10  119.53  3.000
 MPK  C12  C11  C10  120.30  3.000
 MPK  H9   C12  C13  120.14  3.000
 MPK  H9   C12  C11  120.16  3.000
 MPK  C13  C12  C11  119.70  3.000
 MPK  H10  C13  C14  119.66  3.000
 MPK  H10  C13  C12  120.16  3.000
 MPK  C14  C13  C12  120.18  3.000
 MPK  H11  C14  C13  119.74  3.000
 MPK  H11  C14  C9   119.85  3.000
 MPK  C13  C14  C9   120.40  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
 MPK  CONST_01  N7   C6   C3   C2     0.00   0.0  0
 MPK  CONST_02  C9   C6   C3   C2   180.00   0.0  0
 MPK  CONST_03  C6   N7   O8   C2     0.00   0.0  0
 MPK  CONST_04  N7   O8   C2   C3     0.00   0.0  0
 MPK  CONST_05  O8   N7   C6   C3     0.00   0.0  0
 MPK  CONST_08  O8   C2   C3   C6     0.00   0.0  0
 MPK  CONST_09  C11  C10  C9   C6   180.00   0.0  0
 MPK  CONST_10  C13  C14  C9   C6   180.00   0.0  0
 MPK  CONST_13  C9   C6   N7   O8   180.00   0.0  0
 MPK  CONST_14  C12  C11  C10  C9     0.00   0.0  0
 MPK  CONST_15  C12  C13  C14  C9     0.00   0.0  0
 MPK  CONST_16  C13  C12  C11  C10    0.00   0.0  0
 MPK  CONST_17  C13  C14  C9   C10    0.00   0.0  0
 MPK  CONST_18  C14  C9   C10  C11    0.00   0.0  0
 MPK  CONST_19  C14  C13  C12  C11    0.00   0.0  0
 MPK  CONST_20  C6   C3   C2   C1   180.00   0.0  0
 MPK  CONST_21  N7   O8   C2   C1   180.00   0.0  0
 MPK  CONST_22  O8   C2   C3   C4   180.00   0.0  0
 MPK  CONST_23  N7   C6   C3   C4   180.00   0.0  0
 MPK  CONST_24  C9   C6   C3   C4     0.00   0.0  0
 MPK  CONST_25  H7   C10  C9   C6     0.00   0.0  0
 MPK  CONST_26  H11  C14  C9   C6     0.00   0.0  0
 MPK  CONST_27  H8   C11  C10  C9   180.00   0.0  0
 MPK  CONST_28  H10  C13  C14  C9   180.00   0.0  0
 MPK  CONST_29  H9   C12  C11  C10  180.00   0.0  0
 MPK  Var_01    O5   C4   C3   C2    95.90  30.0  2
 MPK  Var_02    H1   C1   C2   C3   119.44  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
 MPK  plan-1  C1   0.020
 MPK  plan-1  C2   0.020
 MPK  plan-1  C3   0.020
 MPK  plan-1  C4   0.020
 MPK  plan-1  C6   0.020
 MPK  plan-1  N7   0.020
 MPK  plan-1  O8   0.020
 MPK  plan-1  C9   0.020
 MPK  plan-2  C6   0.020
 MPK  plan-2  C9   0.020
 MPK  plan-2  C10  0.020
 MPK  plan-2  C11  0.020
 MPK  plan-2  C12  0.020
 MPK  plan-2  C13  0.020
 MPK  plan-2  C14  0.020
 MPK  plan-2  H7   0.020
 MPK  plan-2  H8   0.020
 MPK  plan-2  H9   0.020
 MPK  plan-2  H10  0.020
 MPK  plan-2  H11  0.020

