# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 04:26:50 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: propyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOC(C)=O
#
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
 4PA  4PA  'propyl acetate           '  ligand  17  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4PA
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
 4PA  CAI   C  C     0   0.563  -0.1893   0.0033  -1.5205
 4PA  OAD   O  O     0  -0.458  -1.3908  -0.0192  -1.6256
 4PA  CAC   C  CH3   0  -0.769   0.7781   0.0087  -2.6670
 4PA  OAH   O  O2    0  -0.455   0.4413   0.0238  -0.3522
 4PA  CAF   C  CH2   0  -0.156  -0.3484   0.0155   0.8441
 4PA  CAE   C  CH2   0  -0.468   0.5922   0.0268   2.0303
 4PA  CAA   C  CH3   0  -0.673  -0.1901   0.0112   3.3369
 4PA  HAC1  H  HCH3  0   0.260   0.2461   0.0098  -3.6139
 4PA  HAC2  H  HCH3  0   0.272   1.4227   0.8868  -2.6186
 4PA  HAC3  H  HCH3  0   0.272   1.4229  -0.8695  -2.6228
 4PA  HAF1  H  HCH2  0   0.229  -0.9825  -0.8749   0.8653
 4PA  HAF2  H  HCH2  0   0.229  -1.0019   0.8917   0.8640
 4PA  HAE1  H  HCH2  0   0.233   1.2272   0.9152   1.9882
 4PA  HAE2  H  HCH2  0   0.233   1.2533  -0.8421   1.9833
 4PA  HAA1  H  HCH3  0   0.239   0.4811   0.0221   4.1948
 4PA  HAA2  H  HCH3  0   0.225  -0.8445   0.8808   3.4186
 4PA  HAA3  H  HCH3  0   0.225  -0.8129  -0.8815   3.4160

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
 4PA  CAI  OAD   double  1.206  0.020  1.206
 4PA  CAI  CAC   single  1.500  0.020  1.500
 4PA  CAI  OAH   single  1.328  0.020  1.328
 4PA  CAC  HAC1  single  0.970  0.020  1.090
 4PA  CAC  HAC2  single  0.970  0.020  1.090
 4PA  CAC  HAC3  single  0.970  0.020  1.090
 4PA  OAH  CAF   single  1.433  0.020  1.433
 4PA  CAF  CAE   single  1.514  0.020  1.514
 4PA  CAF  HAF1  single  0.970  0.020  1.090
 4PA  CAF  HAF2  single  0.970  0.020  1.090
 4PA  CAE  CAA   single  1.523  0.020  1.523
 4PA  CAE  HAE1  single  0.970  0.020  1.090
 4PA  CAE  HAE2  single  0.970  0.020  1.090
 4PA  CAA  HAA1  single  0.970  0.020  1.090
 4PA  CAA  HAA2  single  0.970  0.020  1.090
 4PA  CAA  HAA3  single  0.970  0.020  1.090

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
 4PA  OAH   CAI  CAC   111.48  3.000
 4PA  OAH   CAI  OAD   123.37  3.000
 4PA  CAC   CAI  OAD   125.15  3.000
 4PA  HAC3  CAC  HAC2  107.30  3.000
 4PA  HAC3  CAC  HAC1  109.02  3.000
 4PA  HAC2  CAC  HAC1  109.11  3.000
 4PA  HAC3  CAC  CAI   110.33  3.000
 4PA  HAC2  CAC  CAI   110.50  3.000
 4PA  HAC1  CAC  CAI   110.51  3.000
 4PA  CAF   OAH  CAI   118.20  3.000
 4PA  HAF2  CAF  HAF1  107.80  3.000
 4PA  HAF2  CAF  CAE   110.55  3.000
 4PA  HAF1  CAF  CAE   110.56  3.000
 4PA  HAF2  CAF  OAH   109.87  3.000
 4PA  HAF1  CAF  OAH   109.91  3.000
 4PA  CAE   CAF  OAH   108.15  3.000
 4PA  HAE2  CAE  HAE1  107.05  3.000
 4PA  HAE2  CAE  CAA   109.85  3.000
 4PA  HAE1  CAE  CAA   109.87  3.000
 4PA  HAE2  CAE  CAF   109.64  3.000
 4PA  HAE1  CAE  CAF   109.69  3.000
 4PA  CAA   CAE  CAF   110.67  3.000
 4PA  HAA3  CAA  HAA2  107.71  3.000
 4PA  HAA3  CAA  HAA1  107.62  3.000
 4PA  HAA2  CAA  HAA1  107.61  3.000
 4PA  HAA3  CAA  CAE   111.33  3.000
 4PA  HAA2  CAA  CAE   111.35  3.000
 4PA  HAA1  CAA  CAE   111.04  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
 4PA  Var_01  CAE   CAF  OAH  CAI   179.38  30.0  3
 4PA  Var_02  CAA   CAE  CAF  OAH  -179.70  30.0  3
 4PA  Var_03  HAC1  CAC  CAI  OAD     1.15  30.0  3
 4PA  Var_04  HAA1  CAA  CAE  CAF  -179.84  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
 4PA  plan-1  CAI  0.020
 4PA  plan-1  OAD  0.020
 4PA  plan-1  CAC  0.020
 4PA  plan-1  OAH  0.020

