# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 21:57:59 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: benzyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OCc1ccccc1
#
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
 J0Z  J0Z  'benzyl acetate           '  ligand  21  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_J0Z
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
 J0Z  CAA   C  CH3   0  -0.735   3.5321  -0.0664  -1.2986
 J0Z  CAJ   C  C     0   0.574   2.7676  -0.0048  -0.0102
 J0Z  OAB   O  O     0  -0.449   3.2556   0.0356   1.0904
 J0Z  OAI   O  O2    0  -0.443   1.4535   0.0039  -0.2258
 J0Z  CAH   C  CH2   0  -0.238   0.5975   0.0614   0.9208
 J0Z  CAK   C  CR6   0   0.103  -0.8153   0.0434   0.4245
 J0Z  CAF   C  CR16  0  -0.262  -1.4550  -1.1636   0.1628
 J0Z  CAD   C  CR16  0  -0.210  -2.7534  -1.1831  -0.3223
 J0Z  CAC   C  CR16  0  -0.232  -3.4270   0.0082  -0.5514
 J0Z  CAE   C  CR16  0  -0.210  -2.7976   1.2167  -0.2924
 J0Z  CAG   C  CR16  0  -0.269  -1.4980   1.2316   0.1913
 J0Z  HAA   H  HCH3  0   0.252   4.5998  -0.1026  -1.1057
 J0Z  HAAA  H  HCH3  0   0.260   3.2429  -0.9451  -1.8740
 J0Z  HAAB  H  HCH3  0   0.262   3.3127   0.8068  -1.9129
 J0Z  HAH   H  HCH2  0   0.232   0.7940  -0.7907   1.5761
 J0Z  HAHA  H  HCH2  0   0.232   0.8007   0.9693   1.4937
 J0Z  HAF   H  HCR6  0   0.223  -0.9362  -2.0975   0.3429
 J0Z  HAD   H  HCR6  0   0.229  -3.2413  -2.1284  -0.5195
 J0Z  HAC   H  HCR6  0   0.230  -4.4416  -0.0058  -0.9271
 J0Z  HAE   H  HCR6  0   0.229  -3.3185   2.1489  -0.4660
 J0Z  HAG   H  HCR6  0   0.223  -1.0117   2.1785   0.3933

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
 J0Z  CAA  CAJ   single    1.499  0.020  1.499
 J0Z  CAJ  OAB   double    1.205  0.020  1.205
 J0Z  CAJ  OAI   single    1.332  0.020  1.332
 J0Z  OAI  CAH   single    1.432  0.020  1.432
 J0Z  CAH  CAK   single    1.497  0.020  1.497
 J0Z  CAK  CAF   aromatic  1.391  0.020  1.391
 J0Z  CAK  CAG   aromatic  1.390  0.020  1.390
 J0Z  CAF  CAD   aromatic  1.386  0.020  1.386
 J0Z  CAD  CAC   aromatic  1.388  0.020  1.388
 J0Z  CAC  CAE   aromatic  1.387  0.020  1.387
 J0Z  CAE  CAG   aromatic  1.387  0.020  1.387
 J0Z  CAA  HAA   single    0.970  0.020  1.090
 J0Z  CAA  HAAA  single    0.970  0.020  1.090
 J0Z  CAA  HAAB  single    0.970  0.020  1.090
 J0Z  CAH  HAH   single    0.970  0.020  1.090
 J0Z  CAH  HAHA  single    0.970  0.020  1.090
 J0Z  CAF  HAF   single    0.930  0.020  1.080
 J0Z  CAD  HAD   single    0.930  0.020  1.080
 J0Z  CAC  HAC   single    0.930  0.020  1.080
 J0Z  CAE  HAE   single    0.930  0.020  1.080
 J0Z  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
 J0Z  HAAB  CAA  HAAA  107.16  3.000
 J0Z  HAAB  CAA  HAA   108.96  3.000
 J0Z  HAAA  CAA  HAA   109.15  3.000
 J0Z  HAAB  CAA  CAJ   110.41  3.000
 J0Z  HAAA  CAA  CAJ   110.59  3.000
 J0Z  HAA   CAA  CAJ   110.50  3.000
 J0Z  OAI   CAJ  OAB   123.20  3.000
 J0Z  OAI   CAJ  CAA   111.36  3.000
 J0Z  OAB   CAJ  CAA   125.44  3.000
 J0Z  CAH   OAI  CAJ   117.42  3.000
 J0Z  HAHA  CAH  HAH   107.46  3.000
 J0Z  HAHA  CAH  CAK   111.06  3.000
 J0Z  HAH   CAH  CAK   111.04  3.000
 J0Z  HAHA  CAH  OAI   110.00  3.000
 J0Z  HAH   CAH  OAI   109.96  3.000
 J0Z  CAK   CAH  OAI   107.34  3.000
 J0Z  CAG   CAK  CAF   118.97  3.000
 J0Z  CAG   CAK  CAH   120.57  3.000
 J0Z  CAF   CAK  CAH   120.45  3.000
 J0Z  HAF   CAF  CAD   119.64  3.000
 J0Z  HAF   CAF  CAK   119.77  3.000
 J0Z  CAD   CAF  CAK   120.59  3.000
 J0Z  HAD   CAD  CAC   120.07  3.000
 J0Z  HAD   CAD  CAF   119.91  3.000
 J0Z  CAC   CAD  CAF   120.02  3.000
 J0Z  HAC   CAC  CAE   120.11  3.000
 J0Z  HAC   CAC  CAD   120.09  3.000
 J0Z  CAE   CAC  CAD   119.80  3.000
 J0Z  HAE   CAE  CAG   119.86  3.000
 J0Z  HAE   CAE  CAC   120.15  3.000
 J0Z  CAG   CAE  CAC   119.98  3.000
 J0Z  HAG   CAG  CAE   119.67  3.000
 J0Z  HAG   CAG  CAK   119.69  3.000
 J0Z  CAE   CAG  CAK   120.63  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
 J0Z  CONST_01  CAC  CAD  CAF  CAK     0.00   0.0  0
 J0Z  CONST_02  CAC  CAE  CAG  CAK     0.00   0.0  0
 J0Z  CONST_03  CAE  CAG  CAK  CAF     0.00   0.0  0
 J0Z  CONST_04  CAE  CAC  CAD  CAF     0.00   0.0  0
 J0Z  CONST_05  CAG  CAK  CAF  CAD     0.00   0.0  0
 J0Z  CONST_06  CAG  CAE  CAC  CAD     0.00   0.0  0
 J0Z  CONST_07  CAD  CAF  CAK  CAH   180.00   0.0  0
 J0Z  CONST_08  CAE  CAG  CAK  CAH   180.00   0.0  0
 J0Z  CONST_09  HAD  CAD  CAF  CAK   180.00   0.0  0
 J0Z  CONST_10  HAE  CAE  CAG  CAK   180.00   0.0  0
 J0Z  CONST_11  HAG  CAG  CAK  CAF   180.00   0.0  0
 J0Z  CONST_12  HAC  CAC  CAD  CAF   180.00   0.0  0
 J0Z  CONST_13  HAF  CAF  CAD  CAC   180.00   0.0  0
 J0Z  Var_01    CAF  CAK  CAH  OAI    85.71  30.0  2
 J0Z  Var_02    CAK  CAH  OAI  CAJ  -179.33  30.0  3
 J0Z  Var_03    HAA  CAA  CAJ  OAB     1.85  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
 J0Z  plan-1  CAH  0.020
 J0Z  plan-1  CAK  0.020
 J0Z  plan-1  CAF  0.020
 J0Z  plan-1  CAD  0.020
 J0Z  plan-1  CAC  0.020
 J0Z  plan-1  CAE  0.020
 J0Z  plan-1  CAG  0.020
 J0Z  plan-1  HAF  0.020
 J0Z  plan-1  HAD  0.020
 J0Z  plan-1  HAC  0.020
 J0Z  plan-1  HAE  0.020
 J0Z  plan-1  HAG  0.020
 J0Z  plan-2  CAA  0.020
 J0Z  plan-2  CAJ  0.020
 J0Z  plan-2  OAB  0.020
 J0Z  plan-2  OAI  0.020

