# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 23:03:31 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (2Z,4Z)-hexa-2,4-dienedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C\C=C/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
 CCU  CCU  '(2Z,4Z)-hexa-2,4-dienedioic acid'  ligand  14  10  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CCU
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
 CCU  C2  C  C1   0  -0.383  -1.6103   0.9187  -0.0734
 CCU  C3  C  C1   0  -0.253  -0.2938   0.6498  -0.0395
 CCU  C4  C  C1   0  -0.254   0.3321  -0.6609   0.0409
 CCU  C6  C  C    0   0.385   2.8312   0.0127  -0.0059
 CCU  O4  O  O    0  -0.597   2.6380   1.2446   0.0556
 CCU  O3  O  OC  -1  -0.617   3.9404  -0.5520  -0.1186
 CCU  C5  C  C1   0  -0.381   1.6491  -0.9281   0.0578
 CCU  C1  C  C    0   0.385  -2.7946  -0.0208  -0.0375
 CCU  O1  O  O    0  -0.597  -2.5983  -1.2506   0.0517
 CCU  O2  O  OC  -1  -0.617  -3.9088   0.5417  -0.1031
 CCU  H2  H  H    0   0.213  -1.8792   1.9696  -0.1397
 CCU  H3  H  H    0   0.251   0.3892   1.4881  -0.0768
 CCU  H4  H  H    0   0.252  -0.3504  -1.4995   0.0808
 CCU  H5  H  H    0   0.213   1.9211  -1.9792   0.1072

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
 CCU  C2  C3  double  1.344  0.020  1.344
 CCU  C2  C1  single  1.512  0.020  1.512
 CCU  C2  H2  single  0.930  0.020  1.080
 CCU  C3  C4  single  1.455  0.020  1.455
 CCU  C3  H3  single  0.930  0.020  1.080
 CCU  C4  C5  double  1.344  0.020  1.344
 CCU  C4  H4  single  0.930  0.020  1.080
 CCU  C6  O4  deloc   1.248  0.020  1.248
 CCU  C6  O3  deloc   1.250  0.020  1.250
 CCU  C6  C5  single  1.512  0.020  1.512
 CCU  C5  H5  single  0.930  0.020  1.080
 CCU  C1  O1  deloc   1.249  0.020  1.249
 CCU  C1  O2  deloc   1.250  0.020  1.250

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
 CCU  H2  C2  C1  114.10  3.000
 CCU  H2  C2  C3  115.94  3.000
 CCU  C1  C2  C3  129.96  3.000
 CCU  H3  C3  C4  115.37  3.000
 CCU  H3  C3  C2  117.54  3.000
 CCU  C4  C3  C2  127.09  3.000
 CCU  H4  C4  C5  117.62  3.000
 CCU  H4  C4  C3  115.41  3.000
 CCU  C5  C4  C3  126.98  3.000
 CCU  C5  C6  O3  114.61  3.000
 CCU  C5  C6  O4  119.40  3.000
 CCU  O3  C6  O4  126.00  3.000
 CCU  H5  C5  C6  114.08  3.000
 CCU  H5  C5  C4  115.98  3.000
 CCU  C6  C5  C4  129.93  3.000
 CCU  O2  C1  O1  125.96  3.000
 CCU  O2  C1  C2  114.67  3.000
 CCU  O1  C1  C2  119.37  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
 CCU  Var_01  C6  C5  C4  C3   -0.32   0.0  2
 CCU  Var_02  C1  C2  C3  C4    0.11   0.0  2
 CCU  Var_03  C5  C4  C3  C2  179.09  30.0  2
 CCU  Var_04  O1  C1  C2  C3    0.90  30.0  2
 CCU  Var_05  O4  C6  C5  C4    7.57  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
 CCU  plan-1  C6  0.020
 CCU  plan-1  O4  0.020
 CCU  plan-1  O3  0.020
 CCU  plan-1  C5  0.020
 CCU  plan-2  C2  0.020
 CCU  plan-2  C1  0.020
 CCU  plan-2  O1  0.020
 CCU  plan-2  O2  0.020
 CCU  plan-3  C2  0.020
 CCU  plan-3  C3  0.020
 CCU  plan-3  C4  0.020
 CCU  plan-3  C1  0.020
 CCU  plan-3  H2  0.020
 CCU  plan-3  H3  0.020
 CCU  plan-4  C3  0.020
 CCU  plan-4  C4  0.020
 CCU  plan-4  C6  0.020
 CCU  plan-4  C5  0.020
 CCU  plan-4  H4  0.020
 CCU  plan-4  H5  0.020

