# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:30:35 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 5-nitro-1,2-benzoxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[N](=O)c1ccc2oncc2c1
#
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
 H5J  H5J  '5-nitro-1,2-benzoxazole  '  ligand  16  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H5J
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
 H5J  OAB  O  O     0  -0.376  -2.9226  -1.3477  -0.0277
 H5J  NAL  N  N     0   0.334  -2.5679  -0.1926  -0.0117
 H5J  OAA  O  O     0  -0.376  -3.3287   0.7459   0.0030
 H5J  CAI  C  CR6   0   0.254  -1.1401   0.0825  -0.0097
 H5J  CAF  C  CR16  0  -0.327  -0.2634  -0.9843  -0.0187
 H5J  CAJ  C  CR56  0  -0.091   1.0876  -0.6657  -0.0162
 H5J  CAE  C  CR15  0  -0.060   2.3185  -1.3898  -0.0222
 H5J  NAG  N  N     0  -0.114   3.3272  -0.5868  -0.0166
 H5J  OAH  O  O     0  -0.351   2.8397   0.7018  -0.0068
 H5J  CAK  C  CR56  0   0.453   1.5074   0.6584  -0.0061
 H5J  CAD  C  CR16  0  -0.316   0.6273   1.7341   0.0027
 H5J  CAC  C  CR16  0  -0.266  -0.7134   1.4211   0.0010
 H5J  H1   H  HCR6  0   0.311  -0.5987  -2.0112  -0.0268
 H5J  H2   H  HCR5  0   0.312   2.4791  -2.4573  -0.0307
 H5J  H3   H  HCR6  0   0.303   0.9663   2.7601   0.0100
 H5J  H4   H  HCR6  0   0.311  -1.4378   2.2216   0.0077

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
 H5J  OAB  NAL  double    1.208  0.020  1.208
 H5J  OAA  NAL  double    1.208  0.020  1.208
 H5J  NAL  CAI  single    1.454  0.020  1.454
 H5J  CAI  CAF  aromatic  1.381  0.020  1.381
 H5J  CAI  CAC  aromatic  1.405  0.020  1.405
 H5J  CAF  CAJ  aromatic  1.388  0.020  1.388
 H5J  CAC  CAD  aromatic  1.377  0.020  1.377
 H5J  CAJ  CAE  aromatic  1.428  0.020  1.428
 H5J  CAJ  CAK  aromatic  1.389  0.020  1.389
 H5J  CAE  NAG  aromatic  1.289  0.020  1.289
 H5J  CAD  CAK  aromatic  1.390  0.020  1.390
 H5J  CAK  OAH  aromatic  1.333  0.020  1.333
 H5J  NAG  OAH  aromatic  1.378  0.020  1.378
 H5J  CAF  H1   single    0.930  0.020  1.080
 H5J  CAE  H2   single    0.930  0.020  1.080
 H5J  CAD  H3   single    0.930  0.020  1.080
 H5J  CAC  H4   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
 H5J  CAI  NAL  OAA  118.12  3.000
 H5J  CAI  NAL  OAB  117.97  3.000
 H5J  OAA  NAL  OAB  123.91  3.000
 H5J  CAC  CAI  CAF  122.91  3.000
 H5J  CAC  CAI  NAL  118.59  3.000
 H5J  CAF  CAI  NAL  118.51  3.000
 H5J  H1   CAF  CAJ  121.35  3.000
 H5J  H1   CAF  CAI  122.51  3.000
 H5J  CAJ  CAF  CAI  116.14  3.000
 H5J  CAK  CAJ  CAE  102.88  3.000
 H5J  CAK  CAJ  CAF  120.86  3.000
 H5J  CAE  CAJ  CAF  136.26  3.000
 H5J  H2   CAE  NAG  119.97  3.000
 H5J  H2   CAE  CAJ  129.02  3.000
 H5J  NAG  CAE  CAJ  111.01  3.000
 H5J  OAH  NAG  CAE  107.81  3.000
 H5J  CAK  OAH  NAG  108.85  3.000
 H5J  CAD  CAK  OAH  127.42  3.000
 H5J  OAH  CAK  CAJ  109.46  3.000
 H5J  CAD  CAK  CAJ  123.12  3.000
 H5J  H3   CAD  CAC  121.42  3.000
 H5J  H3   CAD  CAK  122.43  3.000
 H5J  CAC  CAD  CAK  116.15  3.000
 H5J  H4   CAC  CAD  119.00  3.000
 H5J  H4   CAC  CAI  120.18  3.000
 H5J  CAD  CAC  CAI  120.82  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
 H5J  CONST_01  CAE  CAJ  CAF  CAI  180.00  0.0  0
 H5J  CONST_02  CAK  CAJ  CAF  CAI    0.00  0.0  0
 H5J  CONST_03  CAK  CAD  CAC  CAI    0.00  0.0  0
 H5J  CONST_04  CAD  CAC  CAI  CAF    0.00  0.0  0
 H5J  CONST_05  NAG  CAE  CAJ  CAF  180.00  0.0  0
 H5J  CONST_06  CAD  CAK  CAJ  CAF    0.00  0.0  0
 H5J  CONST_07  OAH  CAK  CAJ  CAF  180.00  0.0  0
 H5J  CONST_08  CAC  CAI  CAF  CAJ    0.00  0.0  0
 H5J  CONST_09  OAH  NAG  CAE  CAJ    0.00  0.0  0
 H5J  CONST_10  CAC  CAD  CAK  CAJ    0.00  0.0  0
 H5J  CONST_11  NAG  OAH  CAK  CAJ    0.00  0.0  0
 H5J  CONST_12  CAD  CAK  CAJ  CAE  180.00  0.0  0
 H5J  CONST_13  OAH  CAK  CAJ  CAE    0.00  0.0  0
 H5J  CONST_14  CAK  OAH  NAG  CAE    0.00  0.0  0
 H5J  CONST_15  CAK  CAJ  CAE  NAG    0.00  0.0  0
 H5J  CONST_16  CAD  CAK  OAH  NAG  180.00  0.0  0
 H5J  CONST_17  CAC  CAD  CAK  OAH  180.00  0.0  0
 H5J  CONST_18  CAJ  CAF  CAI  NAL  180.00  0.0  0
 H5J  CONST_19  CAD  CAC  CAI  NAL  180.00  0.0  0
 H5J  CONST_20  H3   CAD  CAC  CAI  180.00  0.0  0
 H5J  CONST_21  H4   CAC  CAI  CAF  180.00  0.0  0
 H5J  CONST_22  H2   CAE  CAJ  CAF    0.00  0.0  0
 H5J  CONST_23  H1   CAF  CAJ  CAE    0.00  0.0  0
 H5J  CONST_24  CAF  CAI  NAL  OAB    0.00  0.0  0
 H5J  CONST_25  CAC  CAI  NAL  OAB  180.00  0.0  0
 H5J  CONST_26  CAF  CAI  NAL  OAA  180.00  0.0  0
 H5J  CONST_27  CAC  CAI  NAL  OAA    0.00  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
 H5J  plan-1  NAL  0.020
 H5J  plan-1  CAI  0.020
 H5J  plan-1  CAF  0.020
 H5J  plan-1  CAJ  0.020
 H5J  plan-1  CAE  0.020
 H5J  plan-1  NAG  0.020
 H5J  plan-1  OAH  0.020
 H5J  plan-1  CAK  0.020
 H5J  plan-1  CAD  0.020
 H5J  plan-1  CAC  0.020
 H5J  plan-1  H1   0.020
 H5J  plan-1  H2   0.020
 H5J  plan-1  H3   0.020
 H5J  plan-1  H4   0.020
 H5J  plan-2  OAB  0.020
 H5J  plan-2  NAL  0.020
 H5J  plan-2  OAA  0.020
 H5J  plan-2  CAI  0.020

