# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 05:06:04 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC=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
 PNL  PNL  'propanal                 '  ligand  10  4  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PNL
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
 PNL  C1   C  C1    0   0.190  -0.1463  -0.3535  -0.6971
 PNL  O1   O  O     0  -0.384  -0.0296   0.1854  -1.7702
 PNL  C2   C  CH2   0  -0.545   0.5961   0.0170   0.5479
 PNL  C3   C  CH3   0  -0.675  -0.3505   0.1683   1.7365
 PNL  H1   H  H     0   0.179  -0.8437  -1.2026  -0.5679
 PNL  H21  H  HCH2  0   0.252   1.1836   0.9203   0.3806
 PNL  H22  H  HCH2  0   0.266   1.2972  -0.8008   0.7490
 PNL  H31  H  HCH3  0   0.248   0.2120   0.3528   2.6500
 PNL  H32  H  HCH3  0   0.237  -1.0389   1.0008   1.5925
 PNL  H33  H  HCH3  0   0.233  -0.9422  -0.7353   1.8896

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
 PNL  C1  O1   double  1.206  0.020  1.206
 PNL  C1  C2   single  1.496  0.020  1.496
 PNL  C1  H1   single  0.930  0.020  1.080
 PNL  C2  C3   single  1.527  0.020  1.527
 PNL  C2  H21  single  0.970  0.020  1.090
 PNL  C2  H22  single  0.970  0.020  1.090
 PNL  C3  H31  single  0.970  0.020  1.090
 PNL  C3  H32  single  0.970  0.020  1.090
 PNL  C3  H33  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
 PNL  H1   C1  C2   113.93  3.000
 PNL  H1   C1  O1   120.51  3.000
 PNL  C2   C1  O1   125.56  3.000
 PNL  H22  C2  H21  107.56  3.000
 PNL  H22  C2  C3   109.13  3.000
 PNL  H21  C2  C3   111.80  3.000
 PNL  H22  C2  C1   106.58  3.000
 PNL  H21  C2  C1   110.17  3.000
 PNL  C3   C2  C1   111.39  3.000
 PNL  H33  C3  H32  107.98  3.000
 PNL  H33  C3  H31  107.63  3.000
 PNL  H32  C3  H31  107.93  3.000
 PNL  H33  C3  C2   111.31  3.000
 PNL  H32  C3  C2   111.37  3.000
 PNL  H31  C3  C2   110.47  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
 PNL  Var_01  C3   C2  C1  O1  130.90  30.0  3
 PNL  Var_02  H31  C3  C2  C1  175.12  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
 PNL  plan-1  C1  0.020
 PNL  plan-1  O1  0.020
 PNL  plan-1  C2  0.020
 PNL  plan-1  H1  0.020

