# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 06:03:58 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  16  10  .  2021-08-05  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.412   2.6037  -1.5810   0.0290
 6UN  CAA  C  C     0   0.478   2.5768  -0.3778   0.0059
 6UN  OAD  O  OH1   0  -0.576   3.6380   0.4008   0.0003
 6UN  CAC  C  C     0   0.228   1.2761   0.4402  -0.0213
 6UN  OAJ  O  O     0  -0.403   1.3509   1.6541  -0.0407
 6UN  CAE  C  C1    0  -0.402   0.0598  -0.3352  -0.0207
 6UN  CAF  C  C1    0  -0.159  -1.1539   0.2697  -0.0396
 6UN  CAG  C  C1    0  -0.337  -2.4027  -0.4106  -0.0396
 6UN  CAH  C  C1    0   0.080  -3.5496   0.3021  -0.0555
 6UN  OAI  O  OH1   0  -0.571  -4.7381  -0.2766  -0.0543
 6UN  H1   H  HOH1  0   0.489   4.4452  -0.1363   0.0159
 6UN  H2   H  H     0   0.268   0.1309  -1.4144  -0.0041
 6UN  H3   H  H     0   0.276  -1.1890   1.3561  -0.0549
 6UN  H4   H  H     0   0.272  -2.4275  -1.4945  -0.0250
 6UN  H5   H  H     0   0.274  -3.5250   1.3887  -0.0698
 6UN  H6   H  HOH1  0   0.497  -5.4402   0.3831  -0.0610

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  1.322  0.020  1.322
 6UN  CAH  CAG  double  1.350  0.020  1.350
 6UN  CAG  CAF  single  1.422  0.020  1.422
 6UN  CAF  CAE  double  1.356  0.020  1.356
 6UN  CAE  CAC  single  1.442  0.020  1.442
 6UN  OAJ  CAC  double  1.216  0.020  1.216
 6UN  CAC  CAA  single  1.537  0.020  1.537
 6UN  CAA  OAB  double  1.204  0.020  1.204
 6UN  CAA  OAD  single  1.316  0.020  1.316
 6UN  OAD  H1   single  0.850  0.020  0.980
 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  111.56  3.000
 6UN  OAD  CAA  OAB  124.99  3.000
 6UN  CAC  CAA  OAB  123.46  3.000
 6UN  H1   OAD  CAA  110.09  3.000
 6UN  CAE  CAC  OAJ  126.04  3.000
 6UN  OAJ  CAC  CAA  118.65  3.000
 6UN  CAE  CAC  CAA  115.31  3.000
 6UN  H2   CAE  CAF  120.27  3.000
 6UN  H2   CAE  CAC  118.75  3.000
 6UN  CAF  CAE  CAC  120.99  3.000
 6UN  H3   CAF  CAG  116.73  3.000
 6UN  H3   CAF  CAE  118.35  3.000
 6UN  CAG  CAF  CAE  124.92  3.000
 6UN  H4   CAG  CAH  120.55  3.000
 6UN  H4   CAG  CAF  119.89  3.000
 6UN  CAH  CAG  CAF  119.56  3.000
 6UN  H5   CAH  OAI  117.26  3.000
 6UN  H5   CAH  CAG  120.56  3.000
 6UN  OAI  CAH  CAG  122.18  3.000
 6UN  H6   OAI  CAH  110.82  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  CONST_01  H1   OAD  CAA  OAB     0.00   0.0  0
 6UN  Var_01    CAG  CAF  CAE  CAC  -179.95   0.0  2
 6UN  Var_02    OAI  CAH  CAG  CAF  -179.90   0.0  2
 6UN  Var_03    CAE  CAC  CAA  OAB    -0.14  30.0  2
 6UN  Var_04    CAF  CAE  CAC  CAA   179.81  30.0  1
 6UN  Var_05    CAH  CAG  CAF  CAE   179.81  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-2  H1   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

