# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:32:42 2021
#   Inital geometry file: a 26 line input string
#   Ligand name: 2-oxidanylethanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC=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
 DW3  DW3  '2-oxidanylethanal        '  ligand  8  4  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DW3
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
 DW3  C02  C  C1    0   0.142  3.0798  -38.5959  31.8180
 DW3  C03  C  CH2   0  -0.264  4.3578  -38.8436  32.5623
 DW3  O01  O  O     0  -0.380  2.6229  -37.5038  31.5940
 DW3  O04  O  OH1   0  -0.649  5.0697  -37.6928  32.8948
 DW3  H1   H  H     0   0.194  2.5651  -39.5189  31.4976
 DW3  H2   H  HCH2  0   0.240  4.0976  -39.4712  33.4294
 DW3  H3   H  HCH2  0   0.263  4.9902  -39.4727  31.9277
 DW3  H4   H  HOH1  0   0.454  4.5059  -37.1215  33.4258

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
 DW3  C02  O01  double  1.205  0.020  1.205
 DW3  C02  C03  single  1.500  0.020  1.500
 DW3  C03  O04  single  1.393  0.020  1.393
 DW3  C02  H1   single  0.930  0.020  1.080
 DW3  C03  H2   single  0.970  0.020  1.090
 DW3  C03  H3   single  0.970  0.020  1.090
 DW3  O04  H4   single  0.850  0.020  0.980

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
 DW3  H1   C02  O01  121.79  3.000
 DW3  H1   C02  C03  113.78  3.000
 DW3  O01  C02  C03  124.42  3.000
 DW3  H3   C03  H2   105.39  3.000
 DW3  H3   C03  O04  108.53  3.000
 DW3  H2   C03  O04  113.79  3.000
 DW3  H3   C03  C02  107.43  3.000
 DW3  H2   C03  C02  106.47  3.000
 DW3  O04  C03  C02  114.67  3.000
 DW3  H4   O04  C03  108.83  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
 DW3  Var_01  O04  C03  C02  O01  -5.31  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
 DW3  plan-1  C02  0.020
 DW3  plan-1  C03  0.020
 DW3  plan-1  O01  0.020
 DW3  plan-1  H1   0.020

