# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 21:44:02 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: [3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c1CO)c2c(Cl)cccc2Cl
#
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
 A5Z  A5Z  '[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol'  ligand  25  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A5Z
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
 A5Z  C10  C   CR6   0  -0.123   1.3974   1.2734   0.5993
 A5Z  C9   C   CR16  0  -0.189   2.7255   1.5581   0.3279
 A5Z  C8   C   CR16  0  -0.279   3.4946   0.6079  -0.3242
 A5Z  C7   C   CR16  0  -0.191   2.9468  -0.6078  -0.7030
 A5Z  C5   C   CR6   0   0.235   0.8138   0.0622   0.2394
 A5Z  C6   C   CR6   0  -0.108   1.6152  -0.8646  -0.4217
 A5Z  C3   C   CR5   0  -0.179  -1.7227   0.2018  -0.2486
 A5Z  C2   C   CR5   0   0.222  -0.6042  -0.2084   0.5233
 A5Z  C1   C   CR5   0   0.405  -2.7753  -0.3031   0.4423
 A5Z  CL1  CL  CL    0  -0.104   0.4347   2.4588   1.4099
 A5Z  CL   CL  CL    0  -0.106   0.9354  -2.3748  -0.9065
 A5Z  N    N   N     0  -0.144  -0.9628  -0.8850   1.5719
 A5Z  O    O   O     0  -0.344  -2.3208  -0.9429   1.5268
 A5Z  O1   O   OH1   0  -0.655  -0.9576   0.2499  -2.4690
 A5Z  C    C   CH3   0  -0.754  -4.2393  -0.2670   0.2312
 A5Z  H1   H   HCR6  0   0.291   3.1520   2.5063   0.6234
 A5Z  H2   H   HCR6  0   0.284   4.5330   0.8169  -0.5415
 A5Z  H3   H   HCR6  0   0.290   3.5480  -1.3461  -1.2147
 A5Z  H4   H   HCH2  0   0.214  -2.7104   1.1937  -1.8428
 A5Z  H5   H   HCH2  0   0.215  -1.2200   1.9574  -1.3146
 A5Z  H6   H   HOH1  0   0.458  -0.7430   0.8457  -3.1930
 A5Z  H7   H   HCH3  0   0.272  -4.6668  -1.2692   0.2670
 A5Z  H8   H   HCH3  0   0.273  -4.7334   0.3352   0.9948
 A5Z  H9   H   HCH3  0   0.265  -4.4688   0.1660  -0.7395
 A5Z  C4   C   CH2   0  -0.247  -1.6861   0.9839  -1.5109

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
 A5Z  O1   C4   single    1.410  0.020  1.410
 A5Z  C    C1   single    1.480  0.020  1.480
 A5Z  C4   C3   single    1.485  0.020  1.485
 A5Z  C1   C3   aromatic  1.357  0.020  1.357
 A5Z  C1   O    aromatic  1.339  0.020  1.339
 A5Z  C3   C2   aromatic  1.420  0.020  1.420
 A5Z  CL1  C10  single    1.729  0.020  1.729
 A5Z  O    N    aromatic  1.360  0.020  1.360
 A5Z  C2   N    aromatic  1.298  0.020  1.298
 A5Z  C2   C5   single    1.471  0.020  1.471
 A5Z  C10  C5   aromatic  1.392  0.020  1.392
 A5Z  C10  C9   aromatic  1.385  0.020  1.385
 A5Z  C5   C6   aromatic  1.392  0.020  1.392
 A5Z  C9   C8   aromatic  1.386  0.020  1.386
 A5Z  C6   CL   single    1.726  0.020  1.726
 A5Z  C6   C7   aromatic  1.385  0.020  1.385
 A5Z  C8   C7   aromatic  1.386  0.020  1.386
 A5Z  C9   H1   single    0.930  0.020  1.080
 A5Z  C8   H2   single    0.930  0.020  1.080
 A5Z  C7   H3   single    0.930  0.020  1.080
 A5Z  C4   H4   single    0.970  0.020  1.090
 A5Z  C4   H5   single    0.970  0.020  1.090
 A5Z  O1   H6   single    0.850  0.020  0.980
 A5Z  C    H7   single    0.970  0.020  1.090
 A5Z  C    H8   single    0.970  0.020  1.090
 A5Z  C    H9   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
 A5Z  CL1  C10  C5   118.98  3.000
 A5Z  C5   C10  C9   122.02  3.000
 A5Z  CL1  C10  C9   119.00  3.000
 A5Z  H1   C9   C8   120.75  3.000
 A5Z  H1   C9   C10  120.34  3.000
 A5Z  C8   C9   C10  118.91  3.000
 A5Z  H2   C8   C7   119.61  3.000
 A5Z  H2   C8   C9   119.67  3.000
 A5Z  C7   C8   C9   120.71  3.000
 A5Z  H3   C7   C6   120.28  3.000
 A5Z  H3   C7   C8   120.57  3.000
 A5Z  C6   C7   C8   119.15  3.000
 A5Z  C2   C5   C6   121.61  3.000
 A5Z  C6   C5   C10  117.43  3.000
 A5Z  C2   C5   C10  120.95  3.000
 A5Z  CL   C6   C5   119.29  3.000
 A5Z  CL   C6   C7   118.95  3.000
 A5Z  C5   C6   C7   121.77  3.000
 A5Z  C1   C3   C2   103.12  3.000
 A5Z  C2   C3   C4   126.49  3.000
 A5Z  C1   C3   C4   130.39  3.000
 A5Z  N    C2   C3   111.84  3.000
 A5Z  N    C2   C5   121.18  3.000
 A5Z  C3   C2   C5   126.97  3.000
 A5Z  C    C1   O    117.59  3.000
 A5Z  O    C1   C3   109.09  3.000
 A5Z  C    C1   C3   133.32  3.000
 A5Z  O    N    C2   105.73  3.000
 A5Z  N    O    C1   110.21  3.000
 A5Z  H6   O1   C4   107.72  3.000
 A5Z  H9   C    H8   108.03  3.000
 A5Z  H9   C    H7   108.22  3.000
 A5Z  H8   C    H7   107.88  3.000
 A5Z  H9   C    C1   110.23  3.000
 A5Z  H8   C    C1   111.21  3.000
 A5Z  H7   C    C1   111.16  3.000
 A5Z  H5   C4   H4   106.32  3.000
 A5Z  H5   C4   O1   111.35  3.000
 A5Z  H4   C4   O1   112.11  3.000
 A5Z  H5   C4   C3   109.01  3.000
 A5Z  H4   C4   C3   109.56  3.000
 A5Z  O1   C4   C3   108.43  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
 A5Z  CONST_03  C7   C6   C5   C10    0.00   0.0  0
 A5Z  CONST_04  C7   C8   C9   C10    0.00   0.0  0
 A5Z  CONST_05  C2   C5   C10  C9   180.00   0.0  0
 A5Z  CONST_06  C6   C5   C10  C9     0.00   0.0  0
 A5Z  CONST_07  C6   C7   C8   C9     0.00   0.0  0
 A5Z  CONST_08  C5   C10  C9   C8     0.00   0.0  0
 A5Z  CONST_09  C5   C6   C7   C8     0.00   0.0  0
 A5Z  CONST_10  C2   C5   C6   C7   180.00   0.0  0
 A5Z  CONST_11  C1   C3   C2   C5   180.00   0.0  0
 A5Z  CONST_12  O    N    C2   C5   180.00   0.0  0
 A5Z  CONST_15  N    O    C1   C3     0.00   0.0  0
 A5Z  CONST_16  O    N    C2   C3     0.00   0.0  0
 A5Z  CONST_17  O    C1   C3   C2     0.00   0.0  0
 A5Z  CONST_18  C1   O    N    C2     0.00   0.0  0
 A5Z  CONST_19  N    C2   C3   C1     0.00   0.0  0
 A5Z  CONST_20  CL   C6   C5   C10  180.00   0.0  0
 A5Z  CONST_21  CL1  C10  C9   C8   180.00   0.0  0
 A5Z  CONST_22  CL   C6   C7   C8   180.00   0.0  0
 A5Z  CONST_23  O    C1   C3   C4   180.00   0.0  0
 A5Z  CONST_24  N    C2   C3   C4   180.00   0.0  0
 A5Z  CONST_25  C5   C2   C3   C4     0.00   0.0  0
 A5Z  CONST_26  CL1  C10  C5   C6   180.00   0.0  0
 A5Z  CONST_27  C    C1   C3   C2   180.00   0.0  0
 A5Z  CONST_28  CL1  C10  C5   C2     0.00   0.0  0
 A5Z  CONST_29  CL   C6   C5   C2     0.00   0.0  0
 A5Z  CONST_30  C    C1   O    N    180.00   0.0  0
 A5Z  CONST_31  H2   C8   C9   C10  180.00   0.0  0
 A5Z  CONST_32  H3   C7   C8   C9   180.00   0.0  0
 A5Z  CONST_33  H1   C9   C8   C7   180.00   0.0  0
 A5Z  Var_01    O1   C4   C3   C2    60.46  30.0  3
 A5Z  Var_02    H7   C    C1   C3   127.76  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
 A5Z  plan-1  C5   0.020
 A5Z  plan-1  C3   0.020
 A5Z  plan-1  C2   0.020
 A5Z  plan-1  C1   0.020
 A5Z  plan-1  N    0.020
 A5Z  plan-1  O    0.020
 A5Z  plan-1  C    0.020
 A5Z  plan-1  C4   0.020
 A5Z  plan-2  C10  0.020
 A5Z  plan-2  C9   0.020
 A5Z  plan-2  C8   0.020
 A5Z  plan-2  C7   0.020
 A5Z  plan-2  C5   0.020
 A5Z  plan-2  C6   0.020
 A5Z  plan-2  C2   0.020
 A5Z  plan-2  CL1  0.020
 A5Z  plan-2  CL   0.020
 A5Z  plan-2  H1   0.020
 A5Z  plan-2  H2   0.020
 A5Z  plan-2  H3   0.020

