# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:46:17 2021
#   Inital geometry file: a 59 line input string
#   Ligand name: (2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)\C=C\C=C(O)/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
 M3P  M3P  '(2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid'  ligand  19  11  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M3P
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
 M3P  C1   C  C     0   0.265  -14.5351  -39.5799  28.0736
 M3P  C2   C  C     0   0.521  -14.5394  -41.0702  28.1783
 M3P  C3   C  C     0   0.400  -16.1649  -38.3499  32.6362
 M3P  C4   C  C1    0  -0.350  -15.6910  -38.1024  31.2691
 M3P  C5   C  C1    0  -0.195  -15.3528  -39.0643  30.3938
 M3P  C6   C  C1    0  -0.326  -14.8950  -38.7442  29.0673
 M3P  C    C  CH3   0  -0.776  -16.2754  -39.7632  33.1356
 M3P  O1   O  OH1   0  -0.584  -14.1342  -39.1609  26.8674
 M3P  O2   O  OH1   0  -0.564  -14.2430  -41.6391  27.0235
 M3P  O3   O  O     0  -0.417  -14.7822  -41.6838  29.1856
 M3P  O4   O  O     0  -0.419  -16.4504  -37.4093  33.3523
 M3P  H4   H  H     0   0.243  -15.6209  -37.0567  30.9873
 M3P  H5   H  H     0   0.280  -15.4221  -40.1038  30.6786
 M3P  H6   H  H     0   0.237  -14.8435  -37.6811  28.8455
 M3P  H    H  HCH3  0   0.263  -16.7230  -39.7808  34.1260
 M3P  HA   H  HCH3  0   0.247  -16.8796  -40.3799  32.4694
 M3P  HB   H  HCH3  0   0.255  -15.2894  -40.2276  33.1964
 M3P  HO1  H  HOH1  0   0.456  -14.1476  -38.1997  26.8174
 M3P  HO2  H  HOH1  0   0.466  -14.2575  -42.5997  27.1284

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
 M3P  C1  C2   single  1.494  0.020  1.494
 M3P  C1  C6   double  1.347  0.020  1.347
 M3P  C1  O1   single  1.338  0.020  1.338
 M3P  C2  O2   single  1.321  0.020  1.321
 M3P  C2  O3   double  1.204  0.020  1.204
 M3P  C3  C4   single  1.468  0.020  1.468
 M3P  C3  C    single  1.503  0.020  1.503
 M3P  C3  O4   double  1.216  0.020  1.216
 M3P  C4  C5   double  1.344  0.020  1.344
 M3P  C5  C6   single  1.439  0.020  1.439
 M3P  C4  H4   single  0.930  0.020  1.080
 M3P  C5  H5   single  0.930  0.020  1.080
 M3P  C6  H6   single  0.930  0.020  1.080
 M3P  C   H    single  0.970  0.020  1.090
 M3P  C   HA   single  0.970  0.020  1.090
 M3P  C   HB   single  0.970  0.020  1.090
 M3P  O1  HO1  single  0.850  0.020  0.980
 M3P  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
 M3P  O1   C1  C6  123.41  3.000
 M3P  O1   C1  C2  112.10  3.000
 M3P  C6   C1  C2  124.49  3.000
 M3P  O3   C2  O2  123.85  3.000
 M3P  O3   C2  C1  124.57  3.000
 M3P  O2   C2  C1  111.58  3.000
 M3P  O4   C3  C   120.96  3.000
 M3P  O4   C3  C4  119.59  3.000
 M3P  C    C3  C4  119.45  3.000
 M3P  H4   C4  C5  120.28  3.000
 M3P  H4   C4  C3  115.16  3.000
 M3P  C5   C4  C3  124.56  3.000
 M3P  H5   C5  C6  118.52  3.000
 M3P  H5   C5  C4  120.07  3.000
 M3P  C6   C5  C4  121.41  3.000
 M3P  H6   C6  C5  114.87  3.000
 M3P  H6   C6  C1  116.31  3.000
 M3P  C5   C6  C1  128.81  3.000
 M3P  HB   C   HA  107.09  3.000
 M3P  HB   C   H   108.32  3.000
 M3P  HA   C   H   108.62  3.000
 M3P  HB   C   C3  110.62  3.000
 M3P  HA   C   C3  111.68  3.000
 M3P  H    C   C3  110.37  3.000
 M3P  HO1  O1  C1  110.81  3.000
 M3P  HO2  O2  C2  109.26  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
 M3P  CONST_01  HO2  O2  C2  C1   180.00   0.0  0
 M3P  Var_01    C5   C6  C1  C2    -0.38   0.0  2
 M3P  Var_02    C4   C5  C6  C1  -179.17  30.0  2
 M3P  Var_03    C    C3  C4  C5     0.89  30.0  1
 M3P  Var_04    O2   C2  C1  C6   174.99  30.0  2
 M3P  Var_05    H    C   C3  C4  -174.88  30.0  3

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
 M3P  plan-1  C3   0.020
 M3P  plan-1  C4   0.020
 M3P  plan-1  C    0.020
 M3P  plan-1  O4   0.020
 M3P  plan-2  C1   0.020
 M3P  plan-2  C2   0.020
 M3P  plan-2  O2   0.020
 M3P  plan-2  O3   0.020
 M3P  plan-2  HO2  0.020
 M3P  plan-3  C1   0.020
 M3P  plan-3  C2   0.020
 M3P  plan-3  C5   0.020
 M3P  plan-3  C6   0.020
 M3P  plan-3  O1   0.020
 M3P  plan-3  H6   0.020
 M3P  plan-4  C3   0.020
 M3P  plan-4  C4   0.020
 M3P  plan-4  C5   0.020
 M3P  plan-4  C6   0.020
 M3P  plan-4  H4   0.020
 M3P  plan-4  H5   0.020

