# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:47:15 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(\O)=C/C=C/C(=O)c1ccccc1
#
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
 HPZ  HPZ  '(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid'  ligand  25  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HPZ
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
 HPZ  CB3   C  CR16   0  -0.239   4.4250  -1.5337  -0.1144
 HPZ  CB4   C  CR16   0  -0.252   5.3936  -0.5622   0.0950
 HPZ  CB5   C  CR16   0  -0.242   5.0176   0.7693   0.2302
 HPZ  CB6   C  CR16   0  -0.273   3.6813   1.1254   0.1516
 HPZ  CB1   C  CR6    0  -0.005   2.6962   0.1548  -0.0425
 HPZ  CB2   C  CR16   0  -0.299   3.0848  -1.1786  -0.1756
 HPZ  CA6   C  C      0   0.337   1.2676   0.5899  -0.1315
 HPZ  OA4   O  O      0  -0.441   1.0144   1.7621  -0.3816
 HPZ  CA5   C  C1     0  -0.417   0.2294  -0.4042   0.1051
 HPZ  CA4   C  C1     0  -0.175  -1.0851  -0.1033  -0.0203
 HPZ  CA3   C  C1     0  -0.382  -2.1268  -1.0485   0.2203
 HPZ  CA2   C  C      0   0.210  -3.4578  -0.8145   0.1098
 HPZ  OA3   O  OH1    0  -0.611  -4.3227  -1.7892   0.3571
 HPZ  CA1   C  C      0   0.400  -4.1873   0.4835  -0.2775
 HPZ  OA2   O  O      0  -0.543  -3.5455   1.5044  -0.5353
 HPZ  OA1   O  OC    -1  -0.601  -5.4294   0.3241  -0.2776
 HPZ  HB3   H  HCR6   0   0.262   4.7102  -2.5709  -0.2313
 HPZ  HB4   H  HCR6   0   0.263   6.4385  -0.8390   0.1507
 HPZ  HB5   H  HCR6   0   0.261   5.7689   1.5306   0.3943
 HPZ  HB6   H  HCR6   0   0.257   3.3974   2.1647   0.2518
 HPZ  HB2   H  HCR6   0   0.259   2.3503  -1.9532  -0.3493
 HPZ  HA5   H  H      0   0.252   0.5178  -1.4017   0.4121
 HPZ  HA4   H  H      0   0.272  -1.3694   0.8963  -0.3209
 HPZ  HA3   H  H      0   0.247  -1.8255  -2.0492   0.5182
 HPZ  HOA3  H  HOH1   0   0.458  -5.1923  -1.3446   0.2053

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
 HPZ  CB3  CB2   aromatic  1.388  0.020  1.388
 HPZ  CB3  CB4   aromatic  1.388  0.020  1.388
 HPZ  CB3  HB3   single    0.930  0.020  1.080
 HPZ  CB4  CB5   aromatic  1.390  0.020  1.390
 HPZ  CB4  HB4   single    0.930  0.020  1.080
 HPZ  CB5  CB6   aromatic  1.385  0.020  1.385
 HPZ  CB5  HB5   single    0.930  0.020  1.080
 HPZ  CB6  CB1   aromatic  1.396  0.020  1.396
 HPZ  CB6  HB6   single    0.930  0.020  1.080
 HPZ  CB1  CA6   single    1.496  0.020  1.496
 HPZ  CB1  CB2   aromatic  1.395  0.020  1.395
 HPZ  CB2  HB2   single    0.930  0.020  1.080
 HPZ  CA6  CA5   single    1.457  0.020  1.457
 HPZ  CA6  OA4   double    1.225  0.020  1.225
 HPZ  CA5  CA4   double    1.354  0.020  1.354
 HPZ  CA5  HA5   single    0.930  0.020  1.080
 HPZ  CA4  CA3   single    1.427  0.020  1.427
 HPZ  CA4  HA4   single    0.930  0.020  1.080
 HPZ  CA3  CA2   double    1.356  0.020  1.356
 HPZ  CA3  HA3   single    0.930  0.020  1.080
 HPZ  CA2  OA3   single    1.326  0.020  1.326
 HPZ  CA2  CA1   single    1.538  0.020  1.538
 HPZ  OA3  HOA3  single    0.850  0.020  0.980
 HPZ  CA1  OA2   deloc     1.233  0.020  1.233
 HPZ  CA1  OA1   deloc     1.252  0.020  1.252

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
 HPZ  HB3   CB3  CB2  119.67  3.000
 HPZ  HB3   CB3  CB4  120.22  3.000
 HPZ  CB2   CB3  CB4  120.11  3.000
 HPZ  HB4   CB4  CB5  120.07  3.000
 HPZ  HB4   CB4  CB3  120.17  3.000
 HPZ  CB5   CB4  CB3  119.76  3.000
 HPZ  HB5   CB5  CB6  119.83  3.000
 HPZ  HB5   CB5  CB4  120.05  3.000
 HPZ  CB6   CB5  CB4  120.11  3.000
 HPZ  HB6   CB6  CB1  119.70  3.000
 HPZ  HB6   CB6  CB5  119.65  3.000
 HPZ  CB1   CB6  CB5  120.64  3.000
 HPZ  CA6   CB1  CB2  122.56  3.000
 HPZ  CB2   CB1  CB6  118.76  3.000
 HPZ  CA6   CB1  CB6  118.67  3.000
 HPZ  HB2   CB2  CB1  120.71  3.000
 HPZ  HB2   CB2  CB3  118.66  3.000
 HPZ  CB1   CB2  CB3  120.61  3.000
 HPZ  CA5   CA6  OA4  122.60  3.000
 HPZ  OA4   CA6  CB1  119.20  3.000
 HPZ  CA5   CA6  CB1  118.19  3.000
 HPZ  HA5   CA5  CA4  119.31  3.000
 HPZ  HA5   CA5  CA6  119.00  3.000
 HPZ  CA4   CA5  CA6  121.67  3.000
 HPZ  HA4   CA4  CA3  117.84  3.000
 HPZ  HA4   CA4  CA5  119.08  3.000
 HPZ  CA3   CA4  CA5  123.07  3.000
 HPZ  HA3   CA3  CA2  116.96  3.000
 HPZ  HA3   CA3  CA4  116.99  3.000
 HPZ  CA2   CA3  CA4  126.05  3.000
 HPZ  CA1   CA2  OA3  110.96  3.000
 HPZ  CA1   CA2  CA3  129.17  3.000
 HPZ  OA3   CA2  CA3  119.87  3.000
 HPZ  HOA3  OA3  CA2  102.39  3.000
 HPZ  OA1   CA1  OA2  128.43  3.000
 HPZ  OA1   CA1  CA2  111.28  3.000
 HPZ  OA2   CA1  CA2  120.28  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
 HPZ  CONST_01  CB6  CB1  CB2  CB3     0.00   0.0  0
 HPZ  CONST_02  CB6  CB5  CB4  CB3     0.00   0.0  0
 HPZ  CONST_03  CB1  CB2  CB3  CB4     0.00   0.0  0
 HPZ  CONST_04  CB1  CB6  CB5  CB4     0.00   0.0  0
 HPZ  CONST_05  CB2  CB3  CB4  CB5     0.00   0.0  0
 HPZ  CONST_06  CB2  CB1  CB6  CB5     0.00   0.0  0
 HPZ  CONST_07  CA6  CB1  CB2  CB3   180.00   0.0  0
 HPZ  CONST_08  CA6  CB1  CB6  CB5   180.00   0.0  0
 HPZ  CONST_09  HB5  CB5  CB4  CB3   180.00   0.0  0
 HPZ  CONST_10  HB2  CB2  CB3  CB4   180.00   0.0  0
 HPZ  CONST_11  HB6  CB6  CB5  CB4   180.00   0.0  0
 HPZ  CONST_12  HB3  CB3  CB4  CB5   180.00   0.0  0
 HPZ  CONST_13  HB4  CB4  CB5  CB6   180.00   0.0  0
 HPZ  Var_01    CA5  CA6  CB1  CB6  -160.25  30.0  2
 HPZ  Var_02    CA4  CA5  CA6  CB1  -176.79  30.0  2
 HPZ  Var_03    CA3  CA4  CA5  CA6  -179.19   0.0  2
 HPZ  Var_04    OA3  CA2  CA3  CA4   179.64   0.0  2
 HPZ  Var_05    CA2  CA3  CA4  CA5  -179.81  30.0  2
 HPZ  Var_06    OA2  CA1  CA2  CA3    -0.29  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
 HPZ  plan-1  CB3  0.020
 HPZ  plan-1  CB4  0.020
 HPZ  plan-1  CB5  0.020
 HPZ  plan-1  CB6  0.020
 HPZ  plan-1  CB1  0.020
 HPZ  plan-1  CB2  0.020
 HPZ  plan-1  CA6  0.020
 HPZ  plan-1  HB3  0.020
 HPZ  plan-1  HB4  0.020
 HPZ  plan-1  HB5  0.020
 HPZ  plan-1  HB6  0.020
 HPZ  plan-1  HB2  0.020
 HPZ  plan-2  CB1  0.020
 HPZ  plan-2  CA6  0.020
 HPZ  plan-2  OA4  0.020
 HPZ  plan-2  CA5  0.020
 HPZ  plan-3  CA2  0.020
 HPZ  plan-3  CA1  0.020
 HPZ  plan-3  OA2  0.020
 HPZ  plan-3  OA1  0.020
 HPZ  plan-4  CA6  0.020
 HPZ  plan-4  CA5  0.020
 HPZ  plan-4  CA4  0.020
 HPZ  plan-4  CA3  0.020
 HPZ  plan-4  HA5  0.020
 HPZ  plan-4  HA4  0.020
 HPZ  plan-5  CA4  0.020
 HPZ  plan-5  CA3  0.020
 HPZ  plan-5  CA2  0.020
 HPZ  plan-5  OA3  0.020
 HPZ  plan-5  CA1  0.020
 HPZ  plan-5  HA3  0.020

