# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 11:24:00 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 1,2-benzoxazol-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1noc2ccccc12
#
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
 9EW  9EW  '1,2-benzoxazol-3-ol      '  ligand  15  10  .  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_9EW
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
 9EW  C4  C  CR16  0  -0.326   1.7253   1.1580  -0.0573
 9EW  C5  C  CR56  0   0.427   0.3621   0.8953  -0.0156
 9EW  C6  C  CR56  0  -0.200  -0.1542  -0.3872   0.0738
 9EW  C7  C  CR5   0   0.444  -1.5678  -0.1494   0.0867
 9EW  N1  N  N     0  -0.189  -1.8412   1.1137   0.0147
 9EW  C3  C  CR16  0  -0.246   2.5535   0.0524  -0.0030
 9EW  C1  C  CR16  0  -0.282   0.6911  -1.4952   0.1282
 9EW  C2  C  CR16  0  -0.266   2.0496  -1.2561   0.0888
 9EW  O1  O  O     0  -0.370  -0.6377   1.7875  -0.0504
 9EW  O2  O  OH1   0  -0.589  -2.5582  -1.0247   0.1592
 9EW  H1  H  HCR6  0   0.285   2.1159   2.1639  -0.1281
 9EW  H3  H  HCR6  0   0.274   3.6251   0.1990  -0.0307
 9EW  H4  H  HCR6  0   0.271   0.3061  -2.5041   0.1999
 9EW  H5  H  HCR6  0   0.270   2.7428  -2.0848   0.1292
 9EW  H2  H  HOH1  0   0.496  -2.2217  -1.9272   0.1969

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
 9EW  C2  C1  aromatic  1.380  0.020  1.380
 9EW  C2  C3  aromatic  1.405  0.020  1.405
 9EW  C1  C6  aromatic  1.395  0.020  1.395
 9EW  C3  C4  aromatic  1.382  0.020  1.382
 9EW  C6  C7  aromatic  1.434  0.020  1.434
 9EW  C6  C5  aromatic  1.385  0.020  1.385
 9EW  C4  C5  aromatic  1.389  0.020  1.389
 9EW  O2  C7  single    1.324  0.020  1.324
 9EW  C7  N1  aromatic  1.294  0.020  1.294
 9EW  C5  O1  aromatic  1.340  0.020  1.340
 9EW  N1  O1  aromatic  1.381  0.020  1.381
 9EW  C4  H1  single    0.930  0.020  1.080
 9EW  C3  H3  single    0.930  0.020  1.080
 9EW  C1  H4  single    0.930  0.020  1.080
 9EW  C2  H5  single    0.930  0.020  1.080
 9EW  O2  H2  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
 9EW  H1  C4  C3  122.01  3.000
 9EW  H1  C4  C5  122.16  3.000
 9EW  C3  C4  C5  115.83  3.000
 9EW  O1  C5  C6  109.87  3.000
 9EW  O1  C5  C4  127.26  3.000
 9EW  C6  C5  C4  122.87  3.000
 9EW  C1  C6  C7  136.81  3.000
 9EW  C7  C6  C5  102.39  3.000
 9EW  C1  C6  C5  120.80  3.000
 9EW  O2  C7  N1  119.36  3.000
 9EW  N1  C7  C6  111.69  3.000
 9EW  O2  C7  C6  128.95  3.000
 9EW  O1  N1  C7  107.14  3.000
 9EW  H3  C3  C2  118.88  3.000
 9EW  H3  C3  C4  118.95  3.000
 9EW  C2  C3  C4  122.17  3.000
 9EW  H4  C1  C2  120.91  3.000
 9EW  H4  C1  C6  121.85  3.000
 9EW  C2  C1  C6  117.25  3.000
 9EW  H5  C2  C1  119.82  3.000
 9EW  H5  C2  C3  119.10  3.000
 9EW  C1  C2  C3  121.08  3.000
 9EW  N1  O1  C5  108.91  3.000
 9EW  H2  O2  C7  111.11  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
 9EW  CONST_01  C1  C2  C3  C4    0.00  0.0  0
 9EW  CONST_02  C1  C6  C5  C4    0.00  0.0  0
 9EW  CONST_03  C7  C6  C5  C4  180.00  0.0  0
 9EW  CONST_04  N1  O1  C5  C4  180.00  0.0  0
 9EW  CONST_05  C2  C1  C6  C5    0.00  0.0  0
 9EW  CONST_06  N1  C7  C6  C5    0.00  0.0  0
 9EW  CONST_07  C2  C3  C4  C5    0.00  0.0  0
 9EW  CONST_08  C7  N1  O1  C5    0.00  0.0  0
 9EW  CONST_09  C3  C2  C1  C6    0.00  0.0  0
 9EW  CONST_10  O1  N1  C7  C6    0.00  0.0  0
 9EW  CONST_11  C3  C4  C5  C6    0.00  0.0  0
 9EW  CONST_12  N1  O1  C5  C6    0.00  0.0  0
 9EW  CONST_13  C2  C1  C6  C7  180.00  0.0  0
 9EW  CONST_14  O1  C5  C6  C7    0.00  0.0  0
 9EW  CONST_15  C1  C6  C7  N1  180.00  0.0  0
 9EW  CONST_16  O1  C5  C4  C3  180.00  0.0  0
 9EW  CONST_17  O1  C5  C6  C1  180.00  0.0  0
 9EW  CONST_18  O2  C7  C6  C5  180.00  0.0  0
 9EW  CONST_19  O2  C7  C6  C1    0.00  0.0  0
 9EW  CONST_20  O2  C7  N1  O1  180.00  0.0  0
 9EW  CONST_21  H5  C2  C3  C4  180.00  0.0  0
 9EW  CONST_22  H4  C1  C6  C5  180.00  0.0  0
 9EW  CONST_23  H3  C3  C4  C5  180.00  0.0  0
 9EW  CONST_24  H1  C4  C5  C6  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
 9EW  plan-1  C4  0.020
 9EW  plan-1  C5  0.020
 9EW  plan-1  C6  0.020
 9EW  plan-1  C7  0.020
 9EW  plan-1  N1  0.020
 9EW  plan-1  C3  0.020
 9EW  plan-1  C1  0.020
 9EW  plan-1  C2  0.020
 9EW  plan-1  O1  0.020
 9EW  plan-1  O2  0.020
 9EW  plan-1  H1  0.020
 9EW  plan-1  H3  0.020
 9EW  plan-1  H4  0.020
 9EW  plan-1  H5  0.020

