# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 18:49:51 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-phenylpropanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CCCc1ccccc1
#
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
 3PL  3PL  '3-phenylpropanal         '  ligand  20  10  .  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_3PL
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
 3PL  C    C  C1    0   0.185   0.3626   0.0832  -3.2638
 3PL  O    O  O     0  -0.378  -0.3621   0.4038  -4.1726
 3PL  CA   C  CH2   0  -0.540   0.1611   0.4538  -1.8272
 3PL  CB   C  CH2   0  -0.528   0.2349  -0.7794  -0.9172
 3PL  CG   C  CR6   0   0.135   0.1142  -0.4031   0.5331
 3PL  CD1  C  CR16  0  -0.308   1.2477  -0.1255   1.2937
 3PL  CE1  C  CR16  0  -0.240   1.1362   0.2585   2.6236
 3PL  CZ   C  CR16  0  -0.271  -0.1161   0.3730   3.2132
 3PL  CE2  C  CR16  0  -0.240  -1.2530   0.0988   2.4641
 3PL  CD2  C  CR16  0  -0.306  -1.1366  -0.2864   1.1352
 3PL  H    H  H     0   0.185   1.2645  -0.5289  -3.4523
 3PL  HA1  H  HCH2  0   0.273   0.9705   1.1428  -1.5590
 3PL  HA2  H  HCH2  0   0.260  -0.7836   0.9855  -1.7041
 3PL  HB1  H  HCH2  0   0.260  -0.5604  -1.4777  -1.1871
 3PL  HB2  H  HCH2  0   0.256   1.1816  -1.2976  -1.0881
 3PL  HD1  H  HCR6  0   0.248   2.2293  -0.2179   0.8428
 3PL  HE1  H  HCR6  0   0.254   2.0291   0.4638   3.2004
 3PL  HZ   H  HCR6  0   0.254  -0.2054   0.6687   4.2506
 3PL  HE2  H  HCR6  0   0.254  -2.2336   0.1828   2.9152
 3PL  HD2  H  HCR6  0   0.248  -2.0300  -0.5026   0.5605

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
 3PL  C    O    double    1.206  0.020  1.206
 3PL  C    CA   single    1.497  0.020  1.497
 3PL  C    H    single    0.930  0.020  1.080
 3PL  CA   CB   single    1.534  0.020  1.534
 3PL  CA   HA1  single    0.970  0.020  1.090
 3PL  CA   HA2  single    0.970  0.020  1.090
 3PL  CB   CG   single    1.503  0.020  1.503
 3PL  CB   HB1  single    0.970  0.020  1.090
 3PL  CB   HB2  single    0.970  0.020  1.090
 3PL  CG   CD1  aromatic  1.393  0.020  1.393
 3PL  CG   CD2  aromatic  1.393  0.020  1.393
 3PL  CD1  CE1  aromatic  1.389  0.020  1.389
 3PL  CD1  HD1  single    0.930  0.020  1.080
 3PL  CE1  CZ   aromatic  1.389  0.020  1.389
 3PL  CE1  HE1  single    0.930  0.020  1.080
 3PL  CZ   CE2  aromatic  1.389  0.020  1.389
 3PL  CZ   HZ   single    0.930  0.020  1.080
 3PL  CE2  CD2  aromatic  1.388  0.020  1.388
 3PL  CE2  HE2  single    0.930  0.020  1.080
 3PL  CD2  HD2  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
 3PL  H    C    CA   114.22  3.000
 3PL  H    C    O    120.57  3.000
 3PL  CA   C    O    125.21  3.000
 3PL  HA2  CA   HA1  107.78  3.000
 3PL  HA2  CA   CB   111.49  3.000
 3PL  HA1  CA   CB   108.94  3.000
 3PL  HA2  CA   C    110.21  3.000
 3PL  HA1  CA   C    106.91  3.000
 3PL  CB   CA   C    111.32  3.000
 3PL  HB2  CB   HB1  106.79  3.000
 3PL  HB2  CB   CG   109.83  3.000
 3PL  HB1  CB   CG   109.88  3.000
 3PL  HB2  CB   CA   109.28  3.000
 3PL  HB1  CB   CA   109.41  3.000
 3PL  CG   CB   CA   111.54  3.000
 3PL  CD2  CG   CD1  118.55  3.000
 3PL  CD2  CG   CB   120.67  3.000
 3PL  CD1  CG   CB   120.76  3.000
 3PL  HD1  CD1  CE1  119.64  3.000
 3PL  HD1  CD1  CG   119.51  3.000
 3PL  CE1  CD1  CG   120.85  3.000
 3PL  HE1  CE1  CZ   120.12  3.000
 3PL  HE1  CE1  CD1  119.77  3.000
 3PL  CZ   CE1  CD1  120.12  3.000
 3PL  HZ   CZ   CE2  120.22  3.000
 3PL  HZ   CZ   CE1  120.25  3.000
 3PL  CE2  CZ   CE1  119.52  3.000
 3PL  HE2  CE2  CD2  119.76  3.000
 3PL  HE2  CE2  CZ   120.09  3.000
 3PL  CD2  CE2  CZ   120.16  3.000
 3PL  HD2  CD2  CE2  119.57  3.000
 3PL  HD2  CD2  CG   119.62  3.000
 3PL  CE2  CD2  CG   120.81  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
 3PL  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 3PL  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 3PL  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 3PL  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 3PL  CONST_05  CD2  CG   CD1  CE1    0.00   0.0  0
 3PL  CONST_06  CD2  CE2  CZ   CE1    0.00   0.0  0
 3PL  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 3PL  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 3PL  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 3PL  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 3PL  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 3PL  CONST_12  HZ   CZ   CE1  CD1  180.00   0.0  0
 3PL  CONST_13  HD1  CD1  CE1  CZ   180.00   0.0  0
 3PL  Var_01    CD1  CG   CB   CA   -91.08  30.0  2
 3PL  Var_02    CG   CB   CA   C    176.65  30.0  3
 3PL  Var_03    CB   CA   C    O    129.09  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
 3PL  plan-1  CB   0.020
 3PL  plan-1  CG   0.020
 3PL  plan-1  CD1  0.020
 3PL  plan-1  CE1  0.020
 3PL  plan-1  CZ   0.020
 3PL  plan-1  CE2  0.020
 3PL  plan-1  CD2  0.020
 3PL  plan-1  HD1  0.020
 3PL  plan-1  HE1  0.020
 3PL  plan-1  HZ   0.020
 3PL  plan-1  HE2  0.020
 3PL  plan-1  HD2  0.020
 3PL  plan-2  C    0.020
 3PL  plan-2  O    0.020
 3PL  plan-2  CA   0.020
 3PL  plan-2  H    0.020

