# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 16:18:18 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  16  10  .  2021-08-08  2021-08-08  
;
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  -0.339  -1.6462   0.9054  -0.0738
 CCU  C3   C  C1    0  -0.211  -0.3270   0.6576  -0.0533
 CCU  C4   C  C1    0  -0.211   0.3137  -0.6437   0.0054
 CCU  C6   C  C     0   0.524   2.7233   0.1043   0.0015
 CCU  O4   O  O     0  -0.441   2.6012   1.3066  -0.0279
 CCU  O3   O  OH1   0  -0.597   3.9060  -0.5009   0.0139
 CCU  C5   C  C1    0  -0.339   1.6328  -0.8915   0.0289
 CCU  C1   C  C     0   0.524  -2.7366  -0.0905  -0.0392
 CCU  O1   O  O     0  -0.441  -2.6143  -1.2926  -0.0051
 CCU  O2   O  OH1   0  -0.597  -3.9194   0.5147  -0.0504
 CCU  H2   H  H     0   0.287  -1.9607   1.9407  -0.1181
 CCU  H3   H  H     0   0.291   0.3198   1.5225  -0.0830
 CCU  H4   H  H     0   0.291  -0.3333  -1.5086   0.0312
 CCU  HO3  H  HOH1  0   0.484   4.6156   0.1584  -0.0073
 CCU  H5   H  H     0   0.287   1.9470  -1.9271   0.0712
 CCU  HO2  H  HOH1  0   0.484  -4.6293  -0.1442  -0.0228

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  1.342  0.020  1.342
 CCU  C2  C1   single  1.477  0.020  1.477
 CCU  C2  H2   single  0.930  0.020  1.080
 CCU  C3  C4   single  1.452  0.020  1.452
 CCU  C3  H3   single  0.930  0.020  1.080
 CCU  C4  C5   double  1.342  0.020  1.342
 CCU  C4  H4   single  0.930  0.020  1.080
 CCU  C6  O4   double  1.209  0.020  1.209
 CCU  C6  O3   single  1.329  0.020  1.329
 CCU  C6  C5   single  1.477  0.020  1.477
 CCU  O3  HO3  single  0.850  0.020  0.980
 CCU  C5  H5   single  0.930  0.020  1.080
 CCU  C1  O1   double  1.209  0.020  1.209
 CCU  C1  O2   single  1.329  0.020  1.329
 CCU  O2  HO2  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
 CCU  H2   C2  C1  115.54  3.000
 CCU  H2   C2  C3  117.55  3.000
 CCU  C1   C2  C3  126.92  3.000
 CCU  H3   C3  C4  117.04  3.000
 CCU  H3   C3  C2  116.11  3.000
 CCU  C4   C3  C2  126.85  3.000
 CCU  H4   C4  C5  116.12  3.000
 CCU  H4   C4  C3  117.02  3.000
 CCU  C5   C4  C3  126.86  3.000
 CCU  C5   C6  O3  110.48  3.000
 CCU  C5   C6  O4  126.62  3.000
 CCU  O3   C6  O4  122.90  3.000
 CCU  HO3  O3  C6  109.99  3.000
 CCU  H5   C5  C6  115.55  3.000
 CCU  H5   C5  C4  117.53  3.000
 CCU  C6   C5  C4  126.92  3.000
 CCU  O2   C1  O1  122.91  3.000
 CCU  O2   C1  C2  110.48  3.000
 CCU  O1   C1  C2  126.61  3.000
 CCU  HO2  O2  C1  110.01  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  CONST_01  HO2  O2  C1  C2   180.00   0.0  0
 CCU  CONST_02  HO3  O3  C6  O4     0.00   0.0  0
 CCU  Var_01    C6   C5  C4  C3     0.07   0.0  2
 CCU  Var_02    C1   C2  C3  C4     0.09   0.0  2
 CCU  Var_03    C5   C4  C3  C2  -179.84  30.0  2
 CCU  Var_04    O1   C1  C2  C3    -1.08  30.0  2
 CCU  Var_05    O4   C6  C5  C4     1.10  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-1  HO3  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-2  HO2  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

