# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:07:29 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  26  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 OK
;

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  -0.238   4.3670  -1.5772  -0.2367
 HPZ  CB4   C  CR16  0  -0.248   5.3773  -0.6458  -0.0438
 HPZ  CB5   C  CR16  0  -0.241   5.0564   0.6942   0.1433
 HPZ  CB6   C  CR16  0  -0.267   3.7327   1.0992   0.1313
 HPZ  CB1   C  CR6   0  -0.005   2.7068   0.1681  -0.0475
 HPZ  CB2   C  CR16  0  -0.296   3.0391  -1.1747  -0.2308
 HPZ  CA6   C  C     0   0.348   1.2978   0.6546  -0.0681
 HPZ  OA4   O  O     0  -0.417   1.0656   1.8395  -0.2468
 HPZ  CA5   C  C1    0  -0.387   0.2177  -0.3182   0.1493
 HPZ  CA4   C  C1    0  -0.185  -1.0769   0.0365   0.0353
 HPZ  CA3   C  C1    0  -0.323  -2.1364  -0.9047   0.2655
 HPZ  CA2   C  C     0   0.242  -3.4688  -0.7084   0.1726
 HPZ  OA3   O  OH1   0  -0.604  -4.2804  -1.7422   0.4259
 HPZ  CA1   C  C     0   0.501  -4.1102   0.5906  -0.2030
 HPZ  OA2   O  O     0  -0.412  -3.5243   1.6157  -0.4335
 HPZ  OA1   O  OH1   0  -0.607  -5.4270   0.4597  -0.2480
 HPZ  HB3   H  HCR6  0   0.265   4.6100  -2.6199  -0.3923
 HPZ  HB4   H  HCR6  0   0.266   6.4127  -0.9607  -0.0411
 HPZ  HB5   H  HCR6  0   0.264   5.8413   1.4232   0.2960
 HPZ  HB6   H  HCR6  0   0.261   3.4914   2.1444   0.2715
 HPZ  HB2   H  HCR6  0   0.262   2.2723  -1.9198  -0.3930
 HPZ  HA5   H  H     0   0.269   0.4709  -1.3333   0.4267
 HPZ  HA4   H  H     0   0.284  -1.3183   1.0528  -0.2402
 HPZ  HA3   H  H     0   0.279  -1.8319  -1.9079   0.5483
 HPZ  HOA3  H  HOH1  0   0.486  -5.2097  -1.4943   0.3450
 HPZ  HOA1  H  HOH1  0   0.504  -5.8545   1.2944  -0.4947

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  1.384  0.020  1.384
 HPZ  CB5  HB5   single    0.930  0.020  1.080
 HPZ  CB6  CB1   aromatic  1.397  0.020  1.397
 HPZ  CB6  HB6   single    0.930  0.020  1.080
 HPZ  CB1  CA6   single    1.491  0.020  1.491
 HPZ  CB1  CB2   aromatic  1.395  0.020  1.395
 HPZ  CB2  HB2   single    0.930  0.020  1.080
 HPZ  CA6  CA5   single    1.470  0.020  1.470
 HPZ  CA6  OA4   double    1.221  0.020  1.221
 HPZ  CA5  CA4   double    1.347  0.020  1.347
 HPZ  CA5  HA5   single    0.930  0.020  1.080
 HPZ  CA4  CA3   single    1.436  0.020  1.436
 HPZ  CA4  HA4   single    0.930  0.020  1.080
 HPZ  CA3  CA2   double    1.350  0.020  1.350
 HPZ  CA3  HA3   single    0.930  0.020  1.080
 HPZ  CA2  OA3   single    1.339  0.020  1.339
 HPZ  CA2  CA1   single    1.497  0.020  1.497
 HPZ  OA3  HOA3  single    0.850  0.020  0.980
 HPZ  CA1  OA2   double    1.203  0.020  1.203
 HPZ  CA1  OA1   single    1.324  0.020  1.324
 HPZ  OA1  HOA1  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
 HPZ  HB3   CB3  CB2  119.68  3.000
 HPZ  HB3   CB3  CB4  120.23  3.000
 HPZ  CB2   CB3  CB4  120.09  3.000
 HPZ  HB4   CB4  CB5  120.05  3.000
 HPZ  HB4   CB4  CB3  120.10  3.000
 HPZ  CB5   CB4  CB3  119.84  3.000
 HPZ  HB5   CB5  CB6  119.85  3.000
 HPZ  HB5   CB5  CB4  120.06  3.000
 HPZ  CB6   CB5  CB4  120.09  3.000
 HPZ  HB6   CB6  CB1  119.79  3.000
 HPZ  HB6   CB6  CB5  119.65  3.000
 HPZ  CB1   CB6  CB5  120.56  3.000
 HPZ  CA6   CB1  CB2  122.50  3.000
 HPZ  CB2   CB1  CB6  118.90  3.000
 HPZ  CA6   CB1  CB6  118.58  3.000
 HPZ  HB2   CB2  CB1  120.92  3.000
 HPZ  HB2   CB2  CB3  118.56  3.000
 HPZ  CB1   CB2  CB3  120.51  3.000
 HPZ  CA5   CA6  OA4  121.62  3.000
 HPZ  OA4   CA6  CB1  119.91  3.000
 HPZ  CA5   CA6  CB1  118.46  3.000
 HPZ  HA5   CA5  CA4  119.56  3.000
 HPZ  HA5   CA5  CA6  119.13  3.000
 HPZ  CA4   CA5  CA6  121.30  3.000
 HPZ  HA4   CA4  CA3  119.52  3.000
 HPZ  HA4   CA4  CA5  118.95  3.000
 HPZ  CA3   CA4  CA5  121.54  3.000
 HPZ  HA3   CA3  CA2  115.41  3.000
 HPZ  HA3   CA3  CA4  116.13  3.000
 HPZ  CA2   CA3  CA4  128.46  3.000
 HPZ  CA1   CA2  OA3  117.26  3.000
 HPZ  CA1   CA2  CA3  124.50  3.000
 HPZ  OA3   CA2  CA3  118.23  3.000
 HPZ  HOA3  OA3  CA2  111.68  3.000
 HPZ  OA1   CA1  OA2  124.20  3.000
 HPZ  OA1   CA1  CA2  110.42  3.000
 HPZ  OA2   CA1  CA2  125.38  3.000
 HPZ  HOA1  OA1  CA1  111.22  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  CONST_14  HOA1  OA1  CA1  CA2   180.00   0.0  0
 HPZ  Var_01    CA5   CA6  CB1  CB6  -161.93  30.0  2
 HPZ  Var_02    CA4   CA5  CA6  CB1  -174.55  30.0  2
 HPZ  Var_03    CA3   CA4  CA5  CA6  -179.08   0.0  2
 HPZ  Var_04    OA3   CA2  CA3  CA4   179.54   0.0  2
 HPZ  Var_05    CA2   CA3  CA4  CA5  -178.95  30.0  2
 HPZ  Var_06    OA2   CA1  CA2  CA3    -1.91  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-3  HOA1  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

