# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:06:10 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 1,2-benzoxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: o1ncc2ccccc12
#
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
 0R1  0R1  '1,2-benzoxazole          '  ligand  14  9  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0R1
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
 0R1  CAI  C  CR56  0   0.419  -0.1996   0.6378   0.0047
 0R1  CAD  C  CR16  0  -0.326   0.9677   1.3906   0.0034
 0R1  CAB  C  CR16  0  -0.250   2.1473   0.6699  -0.0028
 0R1  CAA  C  CR16  0  -0.265   2.1639  -0.7358  -0.0073
 0R1  CAC  C  CR16  0  -0.303   0.9917  -1.4636  -0.0059
 0R1  CAH  C  CR56  0  -0.095  -0.2084  -0.7503   0.0002
 0R1  CAE  C  CR15  0  -0.082  -1.6026  -1.0558   0.0040
 0R1  NAF  N  N     0  -0.128  -2.3187   0.0189   0.0095
 0R1  OAG  O  O     0  -0.363  -1.4621   1.0929   0.0101
 0R1  H1   H  HCR6  0   0.283   0.9581   2.4717   0.0057
 0R1  H2   H  HCR6  0   0.272   3.0876   1.2054  -0.0040
 0R1  H3   H  HCR6  0   0.267   3.1155  -1.2499  -0.0120
 0R1  H4   H  HCR6  0   0.271   1.0023  -2.5451  -0.0096
 0R1  H5   H  HCR5  0   0.299  -2.0855  -2.0218   0.0027

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
 0R1  CAD  CAB  aromatic  1.382  0.020  1.382
 0R1  CAD  CAI  aromatic  1.389  0.020  1.389
 0R1  OAG  CAI  aromatic  1.342  0.020  1.342
 0R1  OAG  NAF  aromatic  1.374  0.020  1.374
 0R1  CAB  CAA  aromatic  1.406  0.020  1.406
 0R1  CAI  CAH  aromatic  1.388  0.020  1.388
 0R1  NAF  CAE  aromatic  1.291  0.020  1.291
 0R1  CAA  CAC  aromatic  1.380  0.020  1.380
 0R1  CAH  CAE  aromatic  1.427  0.020  1.427
 0R1  CAH  CAC  aromatic  1.396  0.020  1.396
 0R1  CAD  H1   single    0.930  0.020  1.080
 0R1  CAB  H2   single    0.930  0.020  1.080
 0R1  CAA  H3   single    0.930  0.020  1.080
 0R1  CAC  H4   single    0.930  0.020  1.080
 0R1  CAE  H5   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
 0R1  OAG  CAI  CAH  109.46  3.000
 0R1  CAH  CAI  CAD  123.18  3.000
 0R1  OAG  CAI  CAD  127.36  3.000
 0R1  H1   CAD  CAB  121.93  3.000
 0R1  H1   CAD  CAI  122.31  3.000
 0R1  CAB  CAD  CAI  115.76  3.000
 0R1  H2   CAB  CAA  118.98  3.000
 0R1  H2   CAB  CAD  118.92  3.000
 0R1  CAA  CAB  CAD  122.10  3.000
 0R1  H3   CAA  CAC  119.78  3.000
 0R1  H3   CAA  CAB  119.06  3.000
 0R1  CAC  CAA  CAB  121.16  3.000
 0R1  H4   CAC  CAH  121.29  3.000
 0R1  H4   CAC  CAA  121.28  3.000
 0R1  CAH  CAC  CAA  117.44  3.000
 0R1  CAE  CAH  CAC  136.91  3.000
 0R1  CAC  CAH  CAI  120.37  3.000
 0R1  CAE  CAH  CAI  102.72  3.000
 0R1  H5   CAE  NAF  119.76  3.000
 0R1  H5   CAE  CAH  128.92  3.000
 0R1  NAF  CAE  CAH  111.32  3.000
 0R1  OAG  NAF  CAE  107.75  3.000
 0R1  NAF  OAG  CAI  108.75  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
 0R1  CONST_01  CAA  CAB  CAD  CAI    0.00  0.0  0
 0R1  CONST_02  CAE  NAF  OAG  CAI    0.00  0.0  0
 0R1  CONST_03  NAF  CAE  CAH  CAI    0.00  0.0  0
 0R1  CONST_04  CAA  CAC  CAH  CAI    0.00  0.0  0
 0R1  CONST_05  CAC  CAA  CAB  CAD    0.00  0.0  0
 0R1  CONST_06  NAF  OAG  CAI  CAD  180.00  0.0  0
 0R1  CONST_07  CAE  CAH  CAI  CAD  180.00  0.0  0
 0R1  CONST_08  CAC  CAH  CAI  CAD    0.00  0.0  0
 0R1  CONST_09  OAG  CAI  CAD  CAB  180.00  0.0  0
 0R1  CONST_10  CAH  CAI  CAD  CAB    0.00  0.0  0
 0R1  CONST_11  CAH  CAC  CAA  CAB    0.00  0.0  0
 0R1  CONST_12  CAE  CAH  CAC  CAA  180.00  0.0  0
 0R1  CONST_13  OAG  CAI  CAH  CAC  180.00  0.0  0
 0R1  CONST_14  NAF  CAE  CAH  CAC  180.00  0.0  0
 0R1  CONST_15  NAF  OAG  CAI  CAH    0.00  0.0  0
 0R1  CONST_16  OAG  NAF  CAE  CAH    0.00  0.0  0
 0R1  CONST_17  OAG  CAI  CAH  CAE    0.00  0.0  0
 0R1  CONST_18  H2   CAB  CAD  CAI  180.00  0.0  0
 0R1  CONST_19  H5   CAE  CAH  CAI  180.00  0.0  0
 0R1  CONST_20  H4   CAC  CAH  CAI  180.00  0.0  0
 0R1  CONST_21  H3   CAA  CAB  CAD  180.00  0.0  0
 0R1  CONST_22  H1   CAD  CAB  CAA  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
 0R1  plan-1  CAI  0.020
 0R1  plan-1  CAD  0.020
 0R1  plan-1  CAB  0.020
 0R1  plan-1  CAA  0.020
 0R1  plan-1  CAC  0.020
 0R1  plan-1  CAH  0.020
 0R1  plan-1  CAE  0.020
 0R1  plan-1  NAF  0.020
 0R1  plan-1  OAG  0.020
 0R1  plan-1  H1   0.020
 0R1  plan-1  H2   0.020
 0R1  plan-1  H3   0.020
 0R1  plan-1  H4   0.020
 0R1  plan-1  H5   0.020

