# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 08:25:34 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)=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
 PPI  PPI  'propanoic acid           '  ligand  10  5  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PPI
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
 PPI  C1   C  C      0   0.406  -0.0482  -0.0183  -0.5831
 PPI  C2   C  CH2    0  -0.571   0.7737   0.0239   0.7182
 PPI  C3   C  CH3    0  -0.648  -0.0351   0.0167   2.0038
 PPI  O1   O  O      0  -0.611  -1.2903  -0.0553  -0.4863
 PPI  O2   O  OC    -1  -0.636   0.6094  -0.0118  -1.6461
 PPI  H21  H  HCH2   0   0.218   1.4151   0.9114   0.6859
 PPI  H22  H  HCH2   0   0.218   1.4669  -0.8240   0.7091
 PPI  H31  H  HCH3   0   0.206   0.6152   0.0422   2.8801
 PPI  H32  H  HCH3   0   0.210  -0.6995   0.8791   2.0642
 PPI  H33  H  HCH3   0   0.210  -0.6551  -0.8769   2.0811

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
 PPI  C1  C2   single  1.540  0.020  1.540
 PPI  C1  O1   deloc   1.246  0.020  1.246
 PPI  C1  O2   deloc   1.250  0.020  1.250
 PPI  C2  C3   single  1.519  0.020  1.519
 PPI  C2  H21  single  0.970  0.020  1.090
 PPI  C2  H22  single  0.970  0.020  1.090
 PPI  C3  H31  single  0.970  0.020  1.090
 PPI  C3  H32  single  0.970  0.020  1.090
 PPI  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
 PPI  O2   C1  O1   126.19  3.000
 PPI  O2   C1  C2   115.96  3.000
 PPI  O1   C1  C2   117.84  3.000
 PPI  H22  C2  H21  104.85  3.000
 PPI  H22  C2  C3   109.90  3.000
 PPI  H21  C2  C3   109.91  3.000
 PPI  H22  C2  C1   108.03  3.000
 PPI  H21  C2  C1   108.05  3.000
 PPI  C3   C2  C1   115.53  3.000
 PPI  H33  C3  H32  107.33  3.000
 PPI  H33  C3  H31  107.52  3.000
 PPI  H32  C3  H31  107.47  3.000
 PPI  H33  C3  C2   111.51  3.000
 PPI  H32  C3  C2   111.56  3.000
 PPI  H31  C3  C2   111.23  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
 PPI  Var_01  O1   C1  C2  C3   -0.04  30.0  2
 PPI  Var_02  H31  C3  C2  C1  179.67  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
 PPI  plan-1  C1  0.020
 PPI  plan-1  C2  0.020
 PPI  plan-1  O1  0.020
 PPI  plan-1  O2  0.020

