# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 06:54:05 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(C(O)=O)C(=O)C(=CO1)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
 G5V  G5V  '5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid'  ligand  17  12  .  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_G5V
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
 G5V  OAK  O  O      0  -0.553  -2.5969   0.3741  -1.0359
 G5V  CAJ  C  C      0   0.378  -1.8681   0.7043  -0.0867
 G5V  OAL  O  OC    -1  -0.589  -2.1497   1.4431   0.8712
 G5V  CAF  C  CR6    0  -0.378  -0.4957   0.0457  -0.0279
 G5V  CAG  C  CR6    0   0.350   0.6859   0.8796  -0.0955
 G5V  OAH  O  O      0  -0.551   0.6702   2.0993  -0.2234
 G5V  CAC  C  CR6    0   0.133   1.9460   0.1397  -0.0459
 G5V  OAD  O  OH1    0  -0.653   3.0584   0.8875  -0.1419
 G5V  CAB  C  CR16   0  -0.023   1.9399  -1.1979   0.0890
 G5V  OAA  O  O      0  -0.357   0.8045  -1.9092   0.1637
 G5V  CAE  C  CR6    0   0.372  -0.3862  -1.2992   0.0879
 G5V  CAI  C  CH3    0  -0.734  -1.5240  -2.2627   0.1419
 G5V  H2   H  HOH1   0   0.482   3.8469   0.3332  -0.1224
 G5V  H3   H  HCR6   0   0.318   2.8247  -1.8191   0.1418
 G5V  H4   H  HCH3   0   0.298  -2.0311  -2.3102  -0.8210
 G5V  H5   H  HCH3   0   0.225  -1.1816  -3.2612   0.4038
 G5V  H6   H  HCH3   0   0.281  -2.2634  -1.9508   0.8799

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
 G5V  OAD  CAC  single  1.344  0.020  1.344
 G5V  OAH  CAG  double  1.226  0.020  1.226
 G5V  CAC  CAG  single  1.462  0.020  1.462
 G5V  CAC  CAB  double  1.344  0.020  1.344
 G5V  CAG  CAF  single  1.448  0.020  1.448
 G5V  CAB  OAA  single  1.342  0.020  1.342
 G5V  CAF  CAJ  single  1.523  0.020  1.523
 G5V  CAF  CAE  double  1.354  0.020  1.354
 G5V  OAK  CAJ  deloc   1.241  0.020  1.241
 G5V  CAJ  OAL  deloc   1.242  0.020  1.242
 G5V  OAA  CAE  single  1.340  0.020  1.340
 G5V  CAE  CAI  single  1.492  0.020  1.492
 G5V  OAD  H2   single  0.850  0.020  0.980
 G5V  CAB  H3   single  0.930  0.020  1.080
 G5V  CAI  H4   single  0.970  0.020  1.090
 G5V  CAI  H5   single  0.970  0.020  1.090
 G5V  CAI  H6   single  0.970  0.020  1.090

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
 G5V  CAF  CAJ  OAL  115.57  3.000
 G5V  OAL  CAJ  OAK  127.93  3.000
 G5V  CAF  CAJ  OAK  116.32  3.000
 G5V  CAE  CAF  CAG  120.66  3.000
 G5V  CAE  CAF  CAJ  120.37  3.000
 G5V  CAG  CAF  CAJ  118.97  3.000
 G5V  CAC  CAG  OAH  121.18  3.000
 G5V  CAC  CAG  CAF  114.22  3.000
 G5V  OAH  CAG  CAF  124.56  3.000
 G5V  CAB  CAC  OAD  124.38  3.000
 G5V  CAB  CAC  CAG  120.19  3.000
 G5V  OAD  CAC  CAG  115.43  3.000
 G5V  H2   OAD  CAC  110.83  3.000
 G5V  H3   CAB  OAA  112.63  3.000
 G5V  H3   CAB  CAC  124.90  3.000
 G5V  OAA  CAB  CAC  122.47  3.000
 G5V  CAE  OAA  CAB  120.49  3.000
 G5V  CAI  CAE  OAA  112.44  3.000
 G5V  CAI  CAE  CAF  125.64  3.000
 G5V  OAA  CAE  CAF  121.92  3.000
 G5V  H6   CAI  H5   108.25  3.000
 G5V  H6   CAI  H4   107.17  3.000
 G5V  H5   CAI  H4   108.62  3.000
 G5V  H6   CAI  CAE  110.92  3.000
 G5V  H5   CAI  CAE  111.19  3.000
 G5V  H4   CAI  CAE  110.56  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
 G5V  Var_01  CAB  CAC  CAG  CAF   -1.72  30.0  1
 G5V  Var_02  OAA  CAB  CAC  CAG    0.97  30.0  1
 G5V  Var_03  OAA  CAE  CAF  CAG    0.97  30.0  1
 G5V  Var_04  CAE  CAF  CAG  CAC    0.78  30.0  1
 G5V  Var_05  CAG  CAF  CAJ  OAK  119.14  30.0  2
 G5V  Var_06  H4   CAI  CAE  CAF   68.85  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
 G5V  plan-1  CAF  0.020
 G5V  plan-1  CAG  0.020
 G5V  plan-1  OAH  0.020
 G5V  plan-1  CAC  0.020
 G5V  plan-2  OAK  0.020
 G5V  plan-2  CAJ  0.020
 G5V  plan-2  OAL  0.020
 G5V  plan-2  CAF  0.020

