# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 21:33:42 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: (2E)-but-2-enedial
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C\C=C\C=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
 2FU  2FU  '(2E)-but-2-enedial       '  ligand  10  6  .  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_2FU
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
 2FU  C1  C  C1  0  -0.297   0.3197   0.0349  -0.5948
 2FU  O3  O  O   0  -0.371   0.1659   0.0581  -2.9508
 2FU  C2  C  C1  0   0.153  -0.3930   0.0386  -1.8811
 2FU  C7  C  C1  0   0.153   0.3521   0.0105   1.8401
 2FU  C5  C  C1  0  -0.297  -0.3606   0.0148   0.5537
 2FU  O8  O  O   0  -0.371  -0.2071  -0.0105   2.9097
 2FU  H1  H  H   0   0.300   1.4051   0.0487  -0.6118
 2FU  H2  H  H   0   0.215  -1.4932   0.0225  -1.8034
 2FU  H7  H  H   0   0.215   1.4521   0.0280   1.7623
 2FU  H5  H  H   0   0.300  -1.4460   0.0009   0.5710

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
 2FU  C1  C2  single  1.471  0.020  1.471
 2FU  C1  C5  double  1.335  0.020  1.335
 2FU  C1  H1  single  0.930  0.020  1.080
 2FU  O3  C2  double  1.207  0.020  1.207
 2FU  C2  H2  single  0.930  0.020  1.080
 2FU  C7  C5  single  1.471  0.020  1.471
 2FU  C7  O8  double  1.207  0.020  1.207
 2FU  C7  H7  single  0.930  0.020  1.080
 2FU  C5  H5  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
 2FU  H1  C1  C5  121.55  3.000
 2FU  H1  C1  C2  118.08  3.000
 2FU  C5  C1  C2  120.37  3.000
 2FU  H2  C2  O3  121.64  3.000
 2FU  H2  C2  C1  114.94  3.000
 2FU  O3  C2  C1  123.42  3.000
 2FU  H7  C7  O8  121.65  3.000
 2FU  H7  C7  C5  114.94  3.000
 2FU  O8  C7  C5  123.41  3.000
 2FU  H5  C5  C7  118.07  3.000
 2FU  H5  C5  C1  121.56  3.000
 2FU  C7  C5  C1  120.37  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
 2FU  Var_01  C7  C5  C1  C2   179.97   0.0  2
 2FU  Var_02  O8  C7  C5  C1  -179.81  30.0  2
 2FU  Var_03  C5  C1  C2  O3   179.90  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
 2FU  plan-1  C1  0.020
 2FU  plan-1  C2  0.020
 2FU  plan-1  C7  0.020
 2FU  plan-1  C5  0.020
 2FU  plan-1  H1  0.020
 2FU  plan-1  H5  0.020
 2FU  plan-2  C1  0.020
 2FU  plan-2  O3  0.020
 2FU  plan-2  C2  0.020
 2FU  plan-2  H2  0.020
 2FU  plan-3  C7  0.020
 2FU  plan-3  C5  0.020
 2FU  plan-3  O8  0.020
 2FU  plan-3  H7  0.020

