# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 07:52:53 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (3~{E},5~{E})-6-oxidanyl-2-oxidanylidene-hexa-3,5-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\C=C\C=C\C(=O)C(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
 6UN  6UN  '(3~{E},5~{E})-6-oxidanyl-2-oxidanylidene-hexa-3,5-dienoic acid'  ligand  15  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6UN
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
 6UN  OAB  O  O      0  -0.580   2.5365  -1.5656   0.1651
 6UN  CAA  C  C      0   0.341   2.6312  -0.3315   0.0329
 6UN  OAD  O  OC    -1  -0.587   3.6577   0.3479  -0.1037
 6UN  CAC  C  C      0   0.178   1.2918   0.4602   0.0445
 6UN  OAJ  O  O      0  -0.430   1.3055   1.6794   0.0691
 6UN  CAE  C  C1     0  -0.406   0.0557  -0.3193   0.0270
 6UN  CAF  C  C1     0  -0.170  -1.1586   0.2692   0.0279
 6UN  CAG  C  C1     0  -0.336  -2.4078  -0.4299   0.0032
 6UN  CAH  C  C1     0   0.059  -3.5681   0.2512   0.0121
 6UN  OAI  O  OH1    0  -0.588  -4.7504  -0.3582  -0.0091
 6UN  H2   H  H      0   0.247   0.1372  -1.3976   0.0081
 6UN  H3   H  H      0   0.258  -1.2093   1.3554   0.0493
 6UN  H4   H  H      0   0.260  -2.4101  -1.5145  -0.0211
 6UN  H5   H  H      0   0.263  -3.5724   1.3379   0.0377
 6UN  H6   H  HOH1   0   0.491  -5.4634   0.2884   0.0097

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
 6UN  OAI  CAH  single  1.330  0.020  1.330
 6UN  CAH  CAG  double  1.346  0.020  1.346
 6UN  CAG  CAF  single  1.432  0.020  1.432
 6UN  CAF  CAE  double  1.349  0.020  1.349
 6UN  CAE  CAC  single  1.461  0.020  1.461
 6UN  OAJ  CAC  double  1.220  0.020  1.220
 6UN  CAC  CAA  single  1.556  0.020  1.556
 6UN  CAA  OAB  deloc   1.245  0.020  1.245
 6UN  CAA  OAD  deloc   1.239  0.020  1.239
 6UN  CAE  H2   single  0.930  0.020  1.080
 6UN  CAF  H3   single  0.930  0.020  1.080
 6UN  CAG  H4   single  0.930  0.020  1.080
 6UN  CAH  H5   single  0.930  0.020  1.080
 6UN  OAI  H6   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
 6UN  CAC  CAA  OAD  115.80  3.000
 6UN  OAD  CAA  OAB  128.21  3.000
 6UN  CAC  CAA  OAB  115.99  3.000
 6UN  CAE  CAC  OAJ  122.89  3.000
 6UN  OAJ  CAC  CAA  119.95  3.000
 6UN  CAE  CAC  CAA  117.17  3.000
 6UN  H2   CAE  CAF  120.17  3.000
 6UN  H2   CAE  CAC  117.92  3.000
 6UN  CAF  CAE  CAC  121.90  3.000
 6UN  H3   CAF  CAG  116.57  3.000
 6UN  H3   CAF  CAE  118.53  3.000
 6UN  CAG  CAF  CAE  124.91  3.000
 6UN  H4   CAG  CAH  120.29  3.000
 6UN  H4   CAG  CAF  119.37  3.000
 6UN  CAH  CAG  CAF  120.34  3.000
 6UN  H5   CAH  OAI  117.05  3.000
 6UN  H5   CAH  CAG  120.64  3.000
 6UN  OAI  CAH  CAG  122.31  3.000
 6UN  H6   OAI  CAH  110.50  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
 6UN  Var_01  CAG  CAF  CAE  CAC   179.60   0.0  2
 6UN  Var_02  OAI  CAH  CAG  CAF  -179.96   0.0  2
 6UN  Var_03  CAE  CAC  CAA  OAB    -7.99  30.0  2
 6UN  Var_04  CAF  CAE  CAC  CAA  -179.64  30.0  3
 6UN  Var_05  CAH  CAG  CAF  CAE   179.72  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
 6UN  plan-1  CAA  0.020
 6UN  plan-1  CAC  0.020
 6UN  plan-1  OAJ  0.020
 6UN  plan-1  CAE  0.020
 6UN  plan-2  OAB  0.020
 6UN  plan-2  CAA  0.020
 6UN  plan-2  OAD  0.020
 6UN  plan-2  CAC  0.020
 6UN  plan-3  CAF  0.020
 6UN  plan-3  CAG  0.020
 6UN  plan-3  CAH  0.020
 6UN  plan-3  OAI  0.020
 6UN  plan-3  H4   0.020
 6UN  plan-3  H5   0.020
 6UN  plan-4  CAC  0.020
 6UN  plan-4  CAE  0.020
 6UN  plan-4  CAF  0.020
 6UN  plan-4  CAG  0.020
 6UN  plan-4  H2   0.020
 6UN  plan-4  H3   0.020

