# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:29:44 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (2Z,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
 HPX  HPX  '(2Z,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_HPX
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
 HPX  CB3  C  CR16   0  -0.235  -4.3079  -1.7871  -0.0199
 HPX  CB4  C  CR16   0  -0.253  -5.4218  -0.9607   0.0160
 HPX  CB5  C  CR16   0  -0.240  -5.2540   0.4192   0.0258
 HPX  CB6  C  CR16   0  -0.268  -3.9820   0.9646  -0.0009
 HPX  CB1  C  CR6    0  -0.008  -2.8508   0.1442  -0.0325
 HPX  CB2  C  CR16   0  -0.309  -3.0328  -1.2396  -0.0425
 HPX  CA6  C  C      0   0.342  -1.5038   0.7974  -0.0572
 HPX  OA4  O  O      0  -0.436  -1.4349   2.0186  -0.1173
 HPX  CA5  C  C1     0  -0.424  -0.3104  -0.0403  -0.0030
 HPX  CA4  C  C1     0  -0.140   0.9319   0.4953  -0.0226
 HPX  CA3  C  C1     0  -0.385   2.1327  -0.2749   0.0324
 HPX  CA2  C  C      0   0.172   3.3760   0.2565   0.0124
 HPX  OA3  O  OH1    0  -0.603   3.6137   1.5579  -0.0629
 HPX  CA1  C  C      0   0.401   4.6595  -0.5741   0.0737
 HPX  OA2  O  OC    -1  -0.605   5.6853   0.1427   0.0445
 HPX  OA1  O  O      0  -0.552   4.5712  -1.8031   0.1412
 HPX  HB3  H  HCR6   0   0.264  -4.4280  -2.8623  -0.0298
 HPX  HB4  H  HCR6   0   0.264  -6.4158  -1.3883   0.0368
 HPX  HB5  H  HCR6   0   0.262  -6.1170   1.0714   0.0535
 HPX  HB6  H  HCR6   0   0.258  -3.8618   2.0394   0.0042
 HPX  HB2  H  HCR6   0   0.263  -2.1903  -1.9155  -0.0713
 HPX  HA5  H  H      0   0.257  -0.4111  -1.1152   0.0607
 HPX  HA4  H  H      0   0.262   1.0223   1.5754  -0.0832
 HPX  H1   H  H      0   0.255   2.0586  -1.3527   0.0941
 HPX  HA3  H  HOH1   0   0.459   4.5977   1.6021  -0.0569

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
 HPX  CB3  CB4  aromatic  1.387  0.020  1.387
 HPX  CB3  CB2  aromatic  1.388  0.020  1.388
 HPX  CB3  HB3  single    0.930  0.020  1.080
 HPX  CB4  CB5  aromatic  1.390  0.020  1.390
 HPX  CB4  HB4  single    0.930  0.020  1.080
 HPX  CB5  CB6  aromatic  1.384  0.020  1.384
 HPX  CB5  HB5  single    0.930  0.020  1.080
 HPX  CB6  CB1  aromatic  1.398  0.020  1.398
 HPX  CB6  HB6  single    0.930  0.020  1.080
 HPX  CB1  CB2  aromatic  1.396  0.020  1.396
 HPX  CB1  CA6  single    1.497  0.020  1.497
 HPX  CB2  HB2  single    0.930  0.020  1.080
 HPX  CA6  OA4  double    1.225  0.020  1.225
 HPX  CA6  CA5  single    1.459  0.020  1.459
 HPX  CA5  CA4  double    1.353  0.020  1.353
 HPX  CA5  HA5  single    0.930  0.020  1.080
 HPX  CA4  CA3  single    1.428  0.020  1.428
 HPX  CA4  HA4  single    0.930  0.020  1.080
 HPX  CA3  CA2  double    1.352  0.020  1.352
 HPX  CA3  H1   single    0.930  0.020  1.080
 HPX  CA2  OA3  single    1.325  0.020  1.325
 HPX  CA2  CA1  single    1.530  0.020  1.530
 HPX  OA3  HA3  single    0.850  0.020  0.980
 HPX  CA1  OA2  deloc     1.252  0.020  1.252
 HPX  CA1  OA1  deloc     1.234  0.020  1.234

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
 HPX  HB3  CB3  CB2  119.60  3.000
 HPX  HB3  CB3  CB4  120.20  3.000
 HPX  CB2  CB3  CB4  120.20  3.000
 HPX  HB4  CB4  CB5  120.19  3.000
 HPX  HB4  CB4  CB3  120.17  3.000
 HPX  CB5  CB4  CB3  119.64  3.000
 HPX  HB5  CB5  CB6  119.72  3.000
 HPX  HB5  CB5  CB4  120.15  3.000
 HPX  CB6  CB5  CB4  120.12  3.000
 HPX  HB6  CB6  CB1  119.57  3.000
 HPX  HB6  CB6  CB5  119.57  3.000
 HPX  CB1  CB6  CB5  120.86  3.000
 HPX  CA6  CB1  CB2  123.35  3.000
 HPX  CA6  CB1  CB6  118.19  3.000
 HPX  CB2  CB1  CB6  118.46  3.000
 HPX  HB2  CB2  CB1  121.25  3.000
 HPX  HB2  CB2  CB3  118.04  3.000
 HPX  CB1  CB2  CB3  120.72  3.000
 HPX  CA5  CA6  OA4  121.89  3.000
 HPX  CA5  CA6  CB1  119.00  3.000
 HPX  OA4  CA6  CB1  119.11  3.000
 HPX  HA5  CA5  CA4  118.67  3.000
 HPX  HA5  CA5  CA6  119.78  3.000
 HPX  CA4  CA5  CA6  121.55  3.000
 HPX  HA4  CA4  CA3  117.96  3.000
 HPX  HA4  CA4  CA5  118.11  3.000
 HPX  CA3  CA4  CA5  123.93  3.000
 HPX  H1   CA3  CA2  117.08  3.000
 HPX  H1   CA3  CA4  118.81  3.000
 HPX  CA2  CA3  CA4  124.11  3.000
 HPX  CA1  CA2  OA3  112.64  3.000
 HPX  CA1  CA2  CA3  123.87  3.000
 HPX  OA3  CA2  CA3  123.49  3.000
 HPX  HA3  OA3  CA2  102.88  3.000
 HPX  OA1  CA1  OA2  129.06  3.000
 HPX  OA1  CA1  CA2  118.87  3.000
 HPX  OA2  CA1  CA2  112.07  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
 HPX  CONST_01  CB6  CB5  CB4  CB3     0.00   0.0  0
 HPX  CONST_02  CB6  CB1  CB2  CB3     0.00   0.0  0
 HPX  CONST_03  CB1  CB2  CB3  CB4     0.00   0.0  0
 HPX  CONST_04  CB1  CB6  CB5  CB4     0.00   0.0  0
 HPX  CONST_05  CB2  CB3  CB4  CB5     0.00   0.0  0
 HPX  CONST_06  CB2  CB1  CB6  CB5     0.00   0.0  0
 HPX  CONST_07  CA6  CB1  CB2  CB3   180.00   0.0  0
 HPX  CONST_08  CA6  CB1  CB6  CB5   180.00   0.0  0
 HPX  CONST_09  HB5  CB5  CB4  CB3   180.00   0.0  0
 HPX  CONST_10  HB2  CB2  CB3  CB4   180.00   0.0  0
 HPX  CONST_11  HB6  CB6  CB5  CB4   180.00   0.0  0
 HPX  CONST_12  HB3  CB3  CB4  CB5   180.00   0.0  0
 HPX  CONST_13  HB4  CB4  CB5  CB6   180.00   0.0  0
 HPX  Var_01    OA4  CA6  CB1  CB6    -3.66  30.0  2
 HPX  Var_02    CA4  CA5  CA6  CB1   179.98  30.0  2
 HPX  Var_03    CA3  CA4  CA5  CA6   179.79   0.0  2
 HPX  Var_04    OA3  CA2  CA3  CA4    -0.10   0.0  2
 HPX  Var_05    CA2  CA3  CA4  CA5   179.97  30.0  2
 HPX  Var_06    OA2  CA1  CA2  CA3  -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
 HPX  plan-1  CB3  0.020
 HPX  plan-1  CB4  0.020
 HPX  plan-1  CB5  0.020
 HPX  plan-1  CB6  0.020
 HPX  plan-1  CB1  0.020
 HPX  plan-1  CB2  0.020
 HPX  plan-1  CA6  0.020
 HPX  plan-1  HB3  0.020
 HPX  plan-1  HB4  0.020
 HPX  plan-1  HB5  0.020
 HPX  plan-1  HB6  0.020
 HPX  plan-1  HB2  0.020
 HPX  plan-2  CB1  0.020
 HPX  plan-2  CA6  0.020
 HPX  plan-2  OA4  0.020
 HPX  plan-2  CA5  0.020
 HPX  plan-3  CA2  0.020
 HPX  plan-3  CA1  0.020
 HPX  plan-3  OA2  0.020
 HPX  plan-3  OA1  0.020
 HPX  plan-4  CA6  0.020
 HPX  plan-4  CA5  0.020
 HPX  plan-4  CA4  0.020
 HPX  plan-4  CA3  0.020
 HPX  plan-4  HA5  0.020
 HPX  plan-4  HA4  0.020
 HPX  plan-5  CA4  0.020
 HPX  plan-5  CA3  0.020
 HPX  plan-5  CA2  0.020
 HPX  plan-5  OA3  0.020
 HPX  plan-5  CA1  0.020
 HPX  plan-5  H1   0.020

