# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:52:29 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-chloranyl-2-(1,2-oxazol-5-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cl)cc1c2oncc2
#
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
 ONR  ONR  4-chloranyl-2-(1,2-oxazol-5-yl)phenol  ligand  19  13  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ONR
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
 ONR  C1    C   CR16  0  -0.199   2.3475  -1.1721   0.1448
 ONR  C2    C   CR16  0  -0.382   1.2754  -2.0411   0.2271
 ONR  C3    C   CR6   0   0.365  -0.0345  -1.5668   0.2268
 ONR  C4    C   CR6   0  -0.103  -0.2663  -0.1862   0.1389
 ONR  C5    C   CR16  0  -0.244   0.8221   0.6827   0.0571
 ONR  C6    C   CR6   0  -0.051   2.1127   0.1921   0.0622
 ONR  CL7   CL  CL    0  -0.129   3.4483   1.2905  -0.0503
 ONR  C8    C   CR5   0   0.460  -1.6038   0.3938   0.1661
 ONR  C9    C   CR15  0  -0.489  -2.0649   1.5665   0.6769
 ONR  C10   C   CR15  0  -0.067  -3.4382   1.5470   0.3510
 ONR  N11   N   N     0  -0.154  -3.7636   0.4649  -0.2917
 ONR  O12   O   O     0  -0.334  -2.6177  -0.2585  -0.4118
 ONR  O13   O   OH1   0  -0.609  -1.0880  -2.3871   0.3290
 ONR  H1    H   HCR6  0   0.291   3.3567  -1.5604   0.1455
 ONR  H2    H   HCR6  0   0.290   1.4596  -3.1066   0.2981
 ONR  H5    H   HCR6  0   0.287   0.6483   1.7472  -0.0267
 ONR  H9    H   HCR5  0   0.288  -1.5210   2.3212   1.2182
 ONR  H10   H   HCR5  0   0.295  -4.1931   2.2855   0.5744
 ONR  HO13  H   HOH1  0   0.484  -0.7969  -3.3043   0.3927

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
 ONR  C1   C2    aromatic  1.383  0.020  1.383
 ONR  C1   C6    aromatic  1.387  0.020  1.387
 ONR  C2   C3    aromatic  1.393  0.020  1.393
 ONR  C3   C4    aromatic  1.403  0.020  1.403
 ONR  C3   O13   single    1.339  0.020  1.339
 ONR  C4   C5    aromatic  1.395  0.020  1.395
 ONR  C4   C8    single    1.458  0.020  1.458
 ONR  C5   C6    aromatic  1.381  0.020  1.381
 ONR  C6   CL7   single    1.733  0.020  1.733
 ONR  C8   C9    aromatic  1.360  0.020  1.360
 ONR  C8   O12   aromatic  1.337  0.020  1.337
 ONR  C9   C10   aromatic  1.412  0.020  1.412
 ONR  C10  N11   aromatic  1.300  0.020  1.300
 ONR  N11  O12   aromatic  1.360  0.020  1.360
 ONR  C1   H1    single    0.930  0.020  1.080
 ONR  C2   H2    single    0.930  0.020  1.080
 ONR  C5   H5    single    0.930  0.020  1.080
 ONR  C9   H9    single    0.930  0.020  1.080
 ONR  C10  H10   single    0.930  0.020  1.080
 ONR  O13  HO13  single    0.850  0.020  0.980

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
 ONR  H1    C1   C6   120.75  3.000
 ONR  H1    C1   C2   119.87  3.000
 ONR  C6    C1   C2   119.38  3.000
 ONR  H2    C2   C3   119.65  3.000
 ONR  H2    C2   C1   119.35  3.000
 ONR  C3    C2   C1   121.00  3.000
 ONR  O13   C3   C4   118.53  3.000
 ONR  O13   C3   C2   122.08  3.000
 ONR  C4    C3   C2   119.38  3.000
 ONR  C8    C4   C5   117.97  3.000
 ONR  C8    C4   C3   122.82  3.000
 ONR  C5    C4   C3   119.19  3.000
 ONR  H5    C5   C6   120.01  3.000
 ONR  H5    C5   C4   119.48  3.000
 ONR  C6    C5   C4   120.51  3.000
 ONR  CL7   C6   C5   119.66  3.000
 ONR  CL7   C6   C1   119.80  3.000
 ONR  C5    C6   C1   120.53  3.000
 ONR  O12   C8   C9   109.03  3.000
 ONR  O12   C8   C4   119.57  3.000
 ONR  C9    C8   C4   131.39  3.000
 ONR  H9    C9   C10  128.13  3.000
 ONR  H9    C9   C8   128.49  3.000
 ONR  C10   C9   C8   103.37  3.000
 ONR  H10   C10  N11  119.78  3.000
 ONR  H10   C10  C9   128.55  3.000
 ONR  N11   C10  C9   111.67  3.000
 ONR  O12   N11  C10  105.98  3.000
 ONR  N11   O12  C8   109.95  3.000
 ONR  HO13  O13  C3   110.50  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
 ONR  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 ONR  CONST_02  C4   C5   C6   C1     0.00  0.0  0
 ONR  CONST_03  C5   C6   C1   C2     0.00  0.0  0
 ONR  CONST_04  C5   C4   C3   C2     0.00  0.0  0
 ONR  CONST_05  C8   C4   C3   C2   180.00  0.0  0
 ONR  CONST_06  C6   C1   C2   C3     0.00  0.0  0
 ONR  CONST_07  C6   C5   C4   C3     0.00  0.0  0
 ONR  CONST_10  C10  C9   C8   C4   180.00  0.0  0
 ONR  CONST_11  N11  O12  C8   C4   180.00  0.0  0
 ONR  CONST_14  C8   C4   C5   C6   180.00  0.0  0
 ONR  CONST_15  N11  C10  C9   C8     0.00  0.0  0
 ONR  CONST_16  C10  N11  O12  C8     0.00  0.0  0
 ONR  CONST_17  N11  O12  C8   C9     0.00  0.0  0
 ONR  CONST_18  O12  N11  C10  C9     0.00  0.0  0
 ONR  CONST_19  O12  C8   C9   C10    0.00  0.0  0
 ONR  CONST_20  O13  C3   C2   C1   180.00  0.0  0
 ONR  CONST_21  CL7  C6   C1   C2   180.00  0.0  0
 ONR  CONST_22  CL7  C6   C5   C4   180.00  0.0  0
 ONR  CONST_23  O13  C3   C4   C5   180.00  0.0  0
 ONR  CONST_24  O13  C3   C4   C8     0.00  0.0  0
 ONR  CONST_25  H5   C5   C6   C1   180.00  0.0  0
 ONR  CONST_26  H1   C1   C2   C3   180.00  0.0  0
 ONR  CONST_27  H2   C2   C3   C4   180.00  0.0  0
 ONR  CONST_28  H9   C9   C8   C4     0.00  0.0  0
 ONR  CONST_29  H10  C10  C9   C8   180.00  0.0  0

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
 ONR  plan-1  C4   0.020
 ONR  plan-1  C8   0.020
 ONR  plan-1  C9   0.020
 ONR  plan-1  C10  0.020
 ONR  plan-1  N11  0.020
 ONR  plan-1  O12  0.020
 ONR  plan-1  H9   0.020
 ONR  plan-1  H10  0.020
 ONR  plan-2  C1   0.020
 ONR  plan-2  C2   0.020
 ONR  plan-2  C3   0.020
 ONR  plan-2  C4   0.020
 ONR  plan-2  C5   0.020
 ONR  plan-2  C6   0.020
 ONR  plan-2  CL7  0.020
 ONR  plan-2  C8   0.020
 ONR  plan-2  O13  0.020
 ONR  plan-2  H1   0.020
 ONR  plan-2  H2   0.020
 ONR  plan-2  H5   0.020

