# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 02:14:53 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: phenyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Oc1ccccc1
#
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
 QY9  QY9  'phenyl acetate           '  ligand  18  10  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QY9
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
 QY9  CAA   C  CH3   0  -0.774   3.4333   0.2294   0.1903
 QY9  OAB   O  O     0  -0.422   1.7333  -0.2944  -1.4351
 QY9  CAC   C  CR16  0  -0.256  -2.9033  -0.1625  -0.1913
 QY9  CAD   C  CR16  0  -0.253  -2.1713  -1.2527   0.2608
 QY9  CAE   C  CR16  0  -0.253  -2.2744   1.0617  -0.3773
 QY9  CAF   C  CR16  0  -0.311  -0.8141  -1.1256   0.5244
 QY9  CAG   C  CR16  0  -0.311  -0.9175   1.1998  -0.1172
 QY9  OAH   O  O2    0  -0.492   1.1350   0.2494   0.6501
 QY9  CAI   C  C     0   0.543   2.0432   0.0254  -0.3211
 QY9  CAJ   C  CR6   0   0.366  -0.2030   0.1026   0.3341
 QY9  HAA   H  HCH3  0   0.267   4.1558   0.0699  -0.6044
 QY9  HAAA  H  HCH3  0   0.278   3.5485   1.2396   0.5837
 QY9  HAAB  H  HCH3  0   0.279   3.6418  -0.4623   1.0070
 QY9  HAD   H  HCR6  0   0.266  -2.6550  -2.2090   0.4105
 QY9  HAE   H  HCR6  0   0.265  -2.8385   1.9162  -0.7269
 QY9  HAF   H  HCR6  0   0.274  -0.2411  -1.9712   0.8830
 QY9  HAG   H  HCR6  0   0.274  -0.4242   2.1534  -0.2567
 QY9  HAC   H  HCR6  0   0.262  -3.9610  -0.2661  -0.3935

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
 QY9  CAA  CAI   single    1.495  0.020  1.495
 QY9  OAB  CAI   double    1.200  0.020  1.200
 QY9  CAC  CAD   aromatic  1.389  0.020  1.389
 QY9  CAC  CAE   aromatic  1.389  0.020  1.389
 QY9  CAD  CAF   aromatic  1.388  0.020  1.388
 QY9  CAE  CAG   aromatic  1.388  0.020  1.388
 QY9  CAF  CAJ   aromatic  1.385  0.020  1.385
 QY9  CAG  CAJ   aromatic  1.385  0.020  1.385
 QY9  OAH  CAI   single    1.348  0.020  1.348
 QY9  OAH  CAJ   single    1.383  0.020  1.383
 QY9  CAA  HAA   single    0.970  0.020  1.090
 QY9  CAA  HAAA  single    0.970  0.020  1.090
 QY9  CAA  HAAB  single    0.970  0.020  1.090
 QY9  CAC  HAC   single    0.930  0.020  1.080
 QY9  CAD  HAD   single    0.930  0.020  1.080
 QY9  CAE  HAE   single    0.930  0.020  1.080
 QY9  CAF  HAF   single    0.930  0.020  1.080
 QY9  CAG  HAG   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
 QY9  HAAB  CAA  HAAA  107.30  3.000
 QY9  HAAB  CAA  HAA   109.13  3.000
 QY9  HAAA  CAA  HAA   109.26  3.000
 QY9  HAAB  CAA  CAI   110.33  3.000
 QY9  HAAA  CAA  CAI   110.38  3.000
 QY9  HAA   CAA  CAI   110.38  3.000
 QY9  HAC   CAC  CAE   120.14  3.000
 QY9  HAC   CAC  CAD   120.07  3.000
 QY9  CAE   CAC  CAD   119.79  3.000
 QY9  HAD   CAD  CAF   119.45  3.000
 QY9  HAD   CAD  CAC   120.21  3.000
 QY9  CAF   CAD  CAC   120.34  3.000
 QY9  HAE   CAE  CAG   119.44  3.000
 QY9  HAE   CAE  CAC   120.22  3.000
 QY9  CAG   CAE  CAC   120.34  3.000
 QY9  HAF   CAF  CAJ   120.31  3.000
 QY9  HAF   CAF  CAD   120.58  3.000
 QY9  CAJ   CAF  CAD   119.11  3.000
 QY9  HAG   CAG  CAJ   120.31  3.000
 QY9  HAG   CAG  CAE   120.58  3.000
 QY9  CAJ   CAG  CAE   119.11  3.000
 QY9  CAJ   OAH  CAI   118.00  3.000
 QY9  OAH   CAI  OAB   122.62  3.000
 QY9  OAH   CAI  CAA   110.93  3.000
 QY9  OAB   CAI  CAA   126.45  3.000
 QY9  OAH   CAJ  CAG   119.32  3.000
 QY9  OAH   CAJ  CAF   119.33  3.000
 QY9  CAG   CAJ  CAF   121.31  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
 QY9  CONST_01  CAJ  CAF  CAD  CAC    0.00   0.0  0
 QY9  CONST_02  CAJ  CAG  CAE  CAC    0.00   0.0  0
 QY9  CONST_03  CAG  CAE  CAC  CAD    0.00   0.0  0
 QY9  CONST_04  CAG  CAJ  CAF  CAD    0.00   0.0  0
 QY9  CONST_05  CAF  CAD  CAC  CAE    0.00   0.0  0
 QY9  CONST_06  CAF  CAJ  CAG  CAE    0.00   0.0  0
 QY9  CONST_07  OAH  CAJ  CAF  CAD  180.00   0.0  0
 QY9  CONST_08  OAH  CAJ  CAG  CAE  180.00   0.0  0
 QY9  CONST_09  HAF  CAF  CAD  CAC  180.00   0.0  0
 QY9  CONST_10  HAG  CAG  CAE  CAC  180.00   0.0  0
 QY9  CONST_11  HAE  CAE  CAC  CAD  180.00   0.0  0
 QY9  CONST_12  HAD  CAD  CAC  CAE  180.00   0.0  0
 QY9  CONST_13  HAC  CAC  CAD  CAF  180.00   0.0  0
 QY9  Var_01    HAA  CAA  CAI  OAB    1.37  30.0  3

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
 QY9  plan-1  CAC  0.020
 QY9  plan-1  CAD  0.020
 QY9  plan-1  CAE  0.020
 QY9  plan-1  CAF  0.020
 QY9  plan-1  CAG  0.020
 QY9  plan-1  OAH  0.020
 QY9  plan-1  CAJ  0.020
 QY9  plan-1  HAD  0.020
 QY9  plan-1  HAE  0.020
 QY9  plan-1  HAF  0.020
 QY9  plan-1  HAG  0.020
 QY9  plan-1  HAC  0.020
 QY9  plan-2  CAA  0.020
 QY9  plan-2  OAB  0.020
 QY9  plan-2  OAH  0.020
 QY9  plan-2  CAI  0.020

