# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:45:16 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-(1,2-oxazol-5-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1c2oncc2
#
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
 97T  97T  2-(1,2-oxazol-5-yl)phenol  ligand  19  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_97T
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
 97T  O01  O  OH1   0  -0.613   0.4214  -2.1106   0.0838
 97T  C02  C  CR6   0   0.355   1.0940  -0.9540  -0.0117
 97T  C03  C  CR16  0  -0.376   2.4848  -0.9170  -0.0917
 97T  C04  C  CR16  0  -0.241   3.1535   0.2928  -0.1593
 97T  C05  C  CR16  0  -0.269   2.4468   1.4893  -0.1481
 97T  C06  C  CR16  0  -0.289   1.0665   1.4548  -0.0753
 97T  C07  C  CR6   0  -0.102   0.3676   0.2466  -0.0089
 97T  C08  C  CR5   0   0.461  -1.0857   0.2965   0.0905
 97T  O09  O  O     0  -0.336  -1.8234  -0.6916  -0.4266
 97T  N10  N  N     0  -0.158  -3.1475  -0.4248  -0.2552
 97T  C11  C  CR15  0  -0.069  -3.2036   0.7194   0.3598
 97T  C12  C  CR15  0  -0.495  -1.9170   1.2384   0.6150
 97T  H1   H  HOH1  0   0.481   1.0337  -2.8553   0.0978
 97T  H2   H  HCR6  0   0.278   3.0452  -1.8451  -0.0961
 97T  H3   H  HCR6  0   0.269   4.2337   0.2980  -0.2202
 97T  H4   H  HCR6  0   0.261   2.9648   2.4364  -0.2064
 97T  H5   H  HCR6  0   0.265   0.5075   2.3820  -0.0836
 97T  H6   H  HCR5  0   0.293  -4.1628   1.1459   0.6120
 97T  H7   H  HCR5  0   0.284  -1.6567   2.1518   1.1212

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
 97T  C04  C05  aromatic  1.390  0.020  1.390
 97T  C04  C03  aromatic  1.384  0.020  1.384
 97T  C05  C06  aromatic  1.383  0.020  1.383
 97T  C03  C02  aromatic  1.394  0.020  1.394
 97T  C06  C07  aromatic  1.397  0.020  1.397
 97T  C02  C07  aromatic  1.403  0.020  1.403
 97T  C02  O01  single    1.341  0.020  1.341
 97T  C07  C08  single    1.458  0.020  1.458
 97T  C08  O09  aromatic  1.337  0.020  1.337
 97T  C08  C12  aromatic  1.361  0.020  1.361
 97T  O09  N10  aromatic  1.362  0.020  1.362
 97T  C12  C11  aromatic  1.411  0.020  1.411
 97T  N10  C11  aromatic  1.300  0.020  1.300
 97T  O01  H1   single    0.850  0.020  0.980
 97T  C03  H2   single    0.930  0.020  1.080
 97T  C04  H3   single    0.930  0.020  1.080
 97T  C05  H4   single    0.930  0.020  1.080
 97T  C06  H5   single    0.930  0.020  1.080
 97T  C11  H6   single    0.930  0.020  1.080
 97T  C12  H7   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
 97T  H1   O01  C02  110.40  3.000
 97T  C07  C02  C03  119.61  3.000
 97T  C07  C02  O01  118.55  3.000
 97T  C03  C02  O01  121.84  3.000
 97T  H2   C03  C04  119.90  3.000
 97T  H2   C03  C02  119.56  3.000
 97T  C04  C03  C02  120.55  3.000
 97T  H3   C04  C05  120.27  3.000
 97T  H3   C04  C03  119.30  3.000
 97T  C05  C04  C03  120.43  3.000
 97T  H4   C05  C06  120.20  3.000
 97T  H4   C05  C04  120.67  3.000
 97T  C06  C05  C04  119.12  3.000
 97T  H5   C06  C07  118.85  3.000
 97T  H5   C06  C05  119.58  3.000
 97T  C07  C06  C05  121.56  3.000
 97T  C08  C07  C06  118.19  3.000
 97T  C08  C07  C02  123.07  3.000
 97T  C06  C07  C02  118.73  3.000
 97T  C12  C08  O09  108.87  3.000
 97T  C12  C08  C07  131.21  3.000
 97T  O09  C08  C07  119.89  3.000
 97T  N10  O09  C08  110.06  3.000
 97T  C11  N10  O09  105.90  3.000
 97T  H6   C11  C12  128.52  3.000
 97T  H6   C11  N10  119.77  3.000
 97T  C12  C11  N10  111.71  3.000
 97T  H7   C12  C11  128.16  3.000
 97T  H7   C12  C08  128.37  3.000
 97T  C11  C12  C08  103.46  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
 97T  CONST_01  C05  C04  C03  C02    0.00  0.0  0
 97T  CONST_02  C05  C06  C07  C02    0.00  0.0  0
 97T  CONST_05  C06  C05  C04  C03    0.00  0.0  0
 97T  CONST_06  C06  C07  C02  C03    0.00  0.0  0
 97T  CONST_07  C08  C07  C02  C03  180.00  0.0  0
 97T  CONST_08  C07  C06  C05  C04    0.00  0.0  0
 97T  CONST_09  C07  C02  C03  C04    0.00  0.0  0
 97T  CONST_10  C08  C07  C06  C05  180.00  0.0  0
 97T  CONST_13  N10  O09  C08  C07  180.00  0.0  0
 97T  CONST_14  C11  C12  C08  C07  180.00  0.0  0
 97T  CONST_15  C11  N10  O09  C08    0.00  0.0  0
 97T  CONST_16  N10  C11  C12  C08    0.00  0.0  0
 97T  CONST_17  C11  C12  C08  O09    0.00  0.0  0
 97T  CONST_18  C12  C11  N10  O09    0.00  0.0  0
 97T  CONST_19  C12  C08  O09  N10    0.00  0.0  0
 97T  CONST_20  C04  C03  C02  O01  180.00  0.0  0
 97T  CONST_21  C06  C07  C02  O01  180.00  0.0  0
 97T  CONST_22  C08  C07  C02  O01    0.00  0.0  0
 97T  CONST_23  H3   C04  C03  C02  180.00  0.0  0
 97T  CONST_24  H5   C06  C07  C02  180.00  0.0  0
 97T  CONST_25  H4   C05  C04  C03  180.00  0.0  0
 97T  CONST_26  H2   C03  C04  C05  180.00  0.0  0
 97T  CONST_27  H7   C12  C08  C07    0.00  0.0  0
 97T  CONST_28  H6   C11  C12  C08  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
 97T  plan-1  C07  0.020
 97T  plan-1  C08  0.020
 97T  plan-1  O09  0.020
 97T  plan-1  N10  0.020
 97T  plan-1  C11  0.020
 97T  plan-1  C12  0.020
 97T  plan-1  H6   0.020
 97T  plan-1  H7   0.020
 97T  plan-2  O01  0.020
 97T  plan-2  C02  0.020
 97T  plan-2  C03  0.020
 97T  plan-2  C04  0.020
 97T  plan-2  C05  0.020
 97T  plan-2  C06  0.020
 97T  plan-2  C07  0.020
 97T  plan-2  C08  0.020
 97T  plan-2  H2   0.020
 97T  plan-2  H3   0.020
 97T  plan-2  H4   0.020
 97T  plan-2  H5   0.020

