# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 02:07:40 2021
#   Inital geometry file: a 46 line input string
#   Ligand name: 3~{H}-1,3-benzoxazole-2-thione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S=C1Nc2ccccc2O1
#
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
 P92  P92  3~{H}-1,3-benzoxazole-2-thione  ligand  15  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P92
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
 P92  C1  C  CR16  0  -0.264  -4.1483  5.8087  13.9315
 P92  C2  C  CR16  0  -0.293  -5.4133  5.4258  14.3648
 P92  C3  C  CR56  0   0.328  -5.4876  4.2369  15.0660
 P92  C4  C  CR56  0   0.308  -4.3584  3.4763  15.3186
 P92  C5  C  CR16  0  -0.338  -3.0998  3.8386  14.8989
 P92  C6  C  CR16  0  -0.262  -3.0172  5.0353  14.1917
 P92  C7  C  CR5   0   0.381  -6.0634  2.4111  16.2205
 P92  N1  N  NR15  0  -0.665  -6.5241  3.5338  15.6475
 P92  S1  S  S1    0  -0.336  -6.8913  1.2460  17.0329
 P92  O1  O  O     0  -0.418  -4.7318  2.3681  16.0238
 P92  H1  H  HCR6  0   0.271  -4.0403  6.7317  13.3781
 P92  H2  H  HCR6  0   0.285  -6.2894  6.0262  14.1644
 P92  H3  H  HCR6  0   0.287  -2.2280  3.2331  15.1047
 P92  H4  H  HCR6  0   0.272  -2.0520  5.3711  13.8387
 P92  H5  H  HNR5  0   0.442  -7.4983  3.7959  15.6535

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
 P92  C1  C6  aromatic  1.395  0.020  1.395
 P92  C1  C2  aromatic  1.391  0.020  1.391
 P92  C6  C5  aromatic  1.392  0.020  1.392
 P92  C2  C3  aromatic  1.382  0.020  1.382
 P92  C5  C4  aromatic  1.375  0.020  1.375
 P92  C3  C4  aromatic  1.385  0.020  1.385
 P92  C3  N1  single    1.381  0.020  1.381
 P92  C4  O1  single    1.366  0.020  1.366
 P92  N1  C7  single    1.342  0.020  1.342
 P92  O1  C7  single    1.347  0.020  1.347
 P92  C7  S1  double    1.644  0.020  1.644
 P92  C1  H1  single    0.930  0.020  1.080
 P92  C2  H2  single    0.930  0.020  1.080
 P92  C5  H3  single    0.930  0.020  1.080
 P92  C6  H4  single    0.930  0.020  1.080
 P92  N1  H5  single    0.860  0.020  1.020

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
 P92  H1  C1  C6  119.19  3.000
 P92  H1  C1  C2  119.02  3.000
 P92  C6  C1  C2  121.78  3.000
 P92  H2  C2  C3  121.89  3.000
 P92  H2  C2  C1  121.76  3.000
 P92  C3  C2  C1  116.34  3.000
 P92  N1  C3  C4  104.81  3.000
 P92  N1  C3  C2  133.78  3.000
 P92  C4  C3  C2  121.41  3.000
 P92  O1  C4  C5  128.43  3.000
 P92  O1  C4  C3  108.48  3.000
 P92  C5  C4  C3  123.09  3.000
 P92  H3  C5  C6  122.02  3.000
 P92  H3  C5  C4  122.16  3.000
 P92  C6  C5  C4  115.83  3.000
 P92  H4  C6  C5  119.06  3.000
 P92  H4  C6  C1  119.39  3.000
 P92  C5  C6  C1  121.55  3.000
 P92  O1  C7  S1  123.20  3.000
 P92  S1  C7  N1  129.12  3.000
 P92  O1  C7  N1  107.68  3.000
 P92  H5  N1  C7  123.11  3.000
 P92  H5  N1  C3  126.51  3.000
 P92  C7  N1  C3  110.37  3.000
 P92  C7  O1  C4  108.66  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
 P92  CONST_01  C4  C5  C6  C1    0.00  0.0  0
 P92  CONST_02  C4  C3  C2  C1    0.00  0.0  0
 P92  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 P92  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 P92  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 P92  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 P92  CONST_07  H3  C5  C6  C1  180.00  0.0  0
 P92  CONST_08  H4  C6  C1  C2  180.00  0.0  0
 P92  CONST_09  H1  C1  C2  C3  180.00  0.0  0
 P92  CONST_10  H2  C2  C3  C4  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
 P92  plan-1  C1  0.020
 P92  plan-1  C2  0.020
 P92  plan-1  C3  0.020
 P92  plan-1  C4  0.020
 P92  plan-1  C5  0.020
 P92  plan-1  C6  0.020
 P92  plan-1  C7  0.020
 P92  plan-1  N1  0.020
 P92  plan-1  S1  0.020
 P92  plan-1  O1  0.020
 P92  plan-1  H1  0.020
 P92  plan-1  H2  0.020
 P92  plan-1  H3  0.020
 P92  plan-1  H4  0.020
 P92  plan-1  H5  0.020

