# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:02:44 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: ethanedial
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CC=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
 GXT  GXT  'ethanedial               '  ligand  6  4  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GXT
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
 GXT  O1  O  O   0  -0.325  -1.7406   0.2017  -0.0100
 GXT  C1  C  C1  0   0.097  -0.6853  -0.3700   0.0188
 GXT  C   C  C1  0   0.097   0.6215   0.3965  -0.0384
 GXT  O   O  O   0  -0.325   1.6764  -0.1765  -0.0237
 GXT  H1  H  H   0   0.228  -0.5849  -1.4650   0.0859
 GXT  H2  H  H   0   0.228   0.5204   1.4921  -0.0945

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
 GXT  O1  C1  double  1.201  0.020  1.201
 GXT  O   C   double  1.201  0.020  1.201
 GXT  C1  C   single  1.516  0.020  1.516
 GXT  C1  H1  single  0.930  0.020  1.080
 GXT  C   H2  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
 GXT  H1  C1  C   115.24  3.000
 GXT  H1  C1  O1  123.70  3.000
 GXT  C   C1  O1  121.07  3.000
 GXT  H2  C   O   123.78  3.000
 GXT  H2  C   C1  115.19  3.000
 GXT  O   C   C1  121.04  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
 GXT  Var_01  O  C  C1  O1  -179.21  30.0  2

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
 GXT  plan-1  O1  0.020
 GXT  plan-1  C1  0.020
 GXT  plan-1  C   0.020
 GXT  plan-1  H1  0.020
 GXT  plan-2  C1  0.020
 GXT  plan-2  C   0.020
 GXT  plan-2  O   0.020
 GXT  plan-2  H2  0.020

