# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 06:01:41 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3-hydroxy-4-oxo-4H-pyran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=C(O)C(=O)C=CO1
#
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
 G5Y  G5Y  '3-hydroxy-4-oxo-4H-pyran-2-carboxylic acid'  ligand  14  11  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G5Y
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
 G5Y  OAI  O  O      0  -0.573   2.3939  -1.1682  0.0284
 G5Y  CAH  C  C      0   0.407   2.0172   0.0133  0.0274
 G5Y  OAK  O  OC    -1  -0.587   2.7028   1.0465  0.0204
 G5Y  CAG  C  CR6    0   0.030   0.5108   0.2286  0.0347
 G5Y  OAC  O  O      0  -0.387   0.1644   1.5393  0.0280
 G5Y  CAB  C  CR16   0   0.071  -1.0973   1.9242  0.0280
 G5Y  CAA  C  CR16   0  -0.479  -2.1358   1.0657  0.0353
 G5Y  CAE  C  CR6    0   0.366  -1.8810  -0.3426  0.0448
 G5Y  OAD  O  O      0  -0.491  -2.7348  -1.2328  0.0524
 G5Y  CAF  C  CR6    0   0.190  -0.4639  -0.7145  0.0445
 G5Y  OAJ  O  OH1    0  -0.608  -0.2291  -2.0283  0.0537
 G5Y  H2   H  HCR6   0   0.311  -1.2031   3.0004  0.0212
 G5Y  H3   H  HCR6   0   0.288  -3.1473   1.4462  0.0351
 G5Y  H4   H  HOH1   0   0.461  -1.1048  -2.4522  0.0593

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
 G5Y  OAD  CAE  double  1.234  0.020  1.234
 G5Y  OAJ  CAF  single  1.335  0.020  1.335
 G5Y  CAE  CAF  single  1.465  0.020  1.465
 G5Y  CAE  CAA  single  1.431  0.020  1.431
 G5Y  CAF  CAG  double  1.356  0.020  1.356
 G5Y  CAA  CAB  double  1.347  0.020  1.347
 G5Y  CAG  CAH  single  1.522  0.020  1.522
 G5Y  CAG  OAC  single  1.356  0.020  1.356
 G5Y  OAI  CAH  deloc   1.240  0.020  1.240
 G5Y  CAB  OAC  single  1.319  0.020  1.319
 G5Y  CAH  OAK  deloc   1.240  0.020  1.240
 G5Y  CAB  H2   single  0.930  0.020  1.080
 G5Y  CAA  H3   single  0.930  0.020  1.080
 G5Y  OAJ  H4   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
 G5Y  CAG  CAH  OAK  115.44  3.000
 G5Y  OAK  CAH  OAI  128.75  3.000
 G5Y  CAG  CAH  OAI  115.82  3.000
 G5Y  CAF  CAG  OAC  119.25  3.000
 G5Y  OAC  CAG  CAH  112.93  3.000
 G5Y  CAF  CAG  CAH  127.81  3.000
 G5Y  CAB  OAC  CAG  121.77  3.000
 G5Y  H2   CAB  CAA  123.97  3.000
 G5Y  H2   CAB  OAC  112.58  3.000
 G5Y  CAA  CAB  OAC  123.45  3.000
 G5Y  H3   CAA  CAE  120.87  3.000
 G5Y  H3   CAA  CAB  119.80  3.000
 G5Y  CAE  CAA  CAB  119.33  3.000
 G5Y  CAF  CAE  OAD  119.10  3.000
 G5Y  CAF  CAE  CAA  114.96  3.000
 G5Y  OAD  CAE  CAA  125.94  3.000
 G5Y  OAJ  CAF  CAE  114.84  3.000
 G5Y  CAE  CAF  CAG  121.24  3.000
 G5Y  OAJ  CAF  CAG  123.93  3.000
 G5Y  H4   OAJ  CAF  105.70  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
 G5Y  Var_01  CAA  CAE  CAF  CAG  -0.05  30.0  1
 G5Y  Var_02  CAA  CAB  OAC  CAG   0.04  30.0  1
 G5Y  Var_03  CAE  CAF  CAG  OAC   0.14  30.0  1
 G5Y  Var_04  CAE  CAA  CAB  OAC   0.06  30.0  1
 G5Y  Var_05  CAF  CAE  CAA  CAB  -0.05  30.0  1
 G5Y  Var_06  CAF  CAG  OAC  CAB  -0.14  30.0  1

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
 G5Y  plan-1  CAA  0.020
 G5Y  plan-1  CAE  0.020
 G5Y  plan-1  OAD  0.020
 G5Y  plan-1  CAF  0.020
 G5Y  plan-2  OAI  0.020
 G5Y  plan-2  CAH  0.020
 G5Y  plan-2  OAK  0.020
 G5Y  plan-2  CAG  0.020

