# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 14:15:18 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (3E)-5-hydroxy-2-oxopent-3-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC\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
 7DH  7DH  '(3E)-5-hydroxy-2-oxopent-3-enoic acid'  ligand  14  9  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7DH
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
 7DH  C01  C  CH2    0  -0.198  -2.9318   0.5723   0.3402
 7DH  C02  C  C1     0  -0.177  -1.6618  -0.1973   0.2107
 7DH  C03  C  C1     0  -0.354  -0.4542   0.3637   0.1313
 7DH  C04  C  C      0   0.189   0.7823  -0.4466   0.0740
 7DH  C05  C  C      0   0.348   2.1339   0.3154  -0.0310
 7DH  O06  O  O      0  -0.574   2.0487   1.5497  -0.1568
 7DH  O07  O  OC    -1  -0.583   3.1499  -0.3900   0.0193
 7DH  O08  O  O      0  -0.400   0.7606  -1.6592   0.1012
 7DH  O1   O  OH1    0  -0.671  -3.8828   0.0312  -0.5496
 7DH  H1   H  HCH2   0   0.223  -3.2681   0.4880   1.3833
 7DH  H2   H  HCH2   0   0.213  -2.7474   1.6374   0.1537
 7DH  H3   H  H      0   0.264  -1.7561  -1.2801   0.2285
 7DH  H5   H  H      0   0.260  -0.3511   1.4403   0.1048
 7DH  H8   H  HOH1   0   0.459  -4.7393   0.4133  -0.3384

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
 7DH  C02  C01  single  1.491  0.020  1.491
 7DH  C02  C03  double  1.334  0.020  1.334
 7DH  O08  C04  double  1.213  0.020  1.213
 7DH  C03  C04  single  1.479  0.020  1.479
 7DH  C04  C05  single  1.555  0.020  1.555
 7DH  C05  O06  deloc   1.244  0.020  1.244
 7DH  C05  O07  deloc   1.238  0.020  1.238
 7DH  C01  O1   single  1.410  0.020  1.410
 7DH  C01  H1   single  0.970  0.020  1.090
 7DH  C01  H2   single  0.970  0.020  1.090
 7DH  C02  H3   single  0.930  0.020  1.080
 7DH  C03  H5   single  0.930  0.020  1.080
 7DH  O1   H8   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
 7DH  H2   C01  H1   106.70  3.000
 7DH  H2   C01  O1   112.25  3.000
 7DH  H1   C01  O1   111.28  3.000
 7DH  H2   C01  C02  110.08  3.000
 7DH  H1   C01  C02  107.67  3.000
 7DH  O1   C01  C02  108.76  3.000
 7DH  H3   C02  C03  119.89  3.000
 7DH  H3   C02  C01  116.04  3.000
 7DH  C03  C02  C01  124.01  3.000
 7DH  H5   C03  C04  117.68  3.000
 7DH  H5   C03  C02  120.41  3.000
 7DH  C04  C03  C02  121.91  3.000
 7DH  O08  C04  C05  120.45  3.000
 7DH  C05  C04  C03  117.43  3.000
 7DH  O08  C04  C03  122.12  3.000
 7DH  O07  C05  O06  128.75  3.000
 7DH  O07  C05  C04  115.56  3.000
 7DH  O06  C05  C04  115.70  3.000
 7DH  H8   O1   C01  108.03  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
 7DH  Var_01  C04  C03  C02  C01  176.78   0.0  2
 7DH  Var_02  O08  C04  C03  C02   -0.28  30.0  2
 7DH  Var_03  O1   C01  C02  C03  134.94  30.0  3
 7DH  Var_04  O06  C05  C04  C03   -5.08  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
 7DH  plan-1  C03  0.020
 7DH  plan-1  C04  0.020
 7DH  plan-1  C05  0.020
 7DH  plan-1  O08  0.020
 7DH  plan-2  C04  0.020
 7DH  plan-2  C05  0.020
 7DH  plan-2  O06  0.020
 7DH  plan-2  O07  0.020
 7DH  plan-3  C01  0.020
 7DH  plan-3  C02  0.020
 7DH  plan-3  C03  0.020
 7DH  plan-3  C04  0.020
 7DH  plan-3  H3   0.020
 7DH  plan-3  H5   0.020

