# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 01:13:25 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  18  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  -0.431  -2.7221   0.2823  -0.8524
 G5V  CAJ  C  C     0   0.498  -1.8284   0.7003  -0.1576
 G5V  OAL  O  OH1   0  -0.575  -1.9415   1.7666   0.6148
 G5V  CAF  C  C     0  -0.346  -0.4909   0.0643  -0.0569
 G5V  CAG  C  C     0   0.423   0.7018   0.8935  -0.1213
 G5V  OAH  O  O     0  -0.432   0.7011   2.1064  -0.2633
 G5V  CAC  C  C     0   0.150   1.9533   0.1384  -0.0363
 G5V  OAD  O  OH1   0  -0.603   3.0651   0.8815  -0.0820
 G5V  CAB  C  C1    0  -0.085   1.9259  -1.1986   0.0708
 G5V  OAA  O  O2    0  -0.393   0.7719  -1.8942   0.1084
 G5V  CAE  C  C     0   0.419  -0.4067  -1.2921   0.0373
 G5V  CAI  C  CH3   0  -0.745  -1.5348  -2.2634   0.0843
 G5V  H1   H  HOH1  0   0.487  -2.8241   2.1540   0.5113
 G5V  H2   H  HOH1  0   0.481   3.8539   0.3288  -0.0274
 G5V  H3   H  H     0   0.320   2.7955  -1.8382   0.1388
 G5V  H4   H  HCH3  0   0.284  -1.8926  -2.4790  -0.9230
 G5V  H5   H  HCH3  0   0.275  -1.2057  -3.1969   0.5356
 G5V  H6   H  HCH3  0   0.272  -2.3749  -1.8819   0.6584

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  1.338  0.020  1.338
 G5V  OAH  CAG  double  1.221  0.020  1.221
 G5V  CAC  CAG  single  1.464  0.020  1.464
 G5V  CAC  CAB  double  1.342  0.020  1.342
 G5V  CAG  CAF  single  1.454  0.020  1.454
 G5V  CAB  OAA  single  1.348  0.020  1.348
 G5V  CAF  CAJ  single  1.484  0.020  1.484
 G5V  CAF  CAE  double  1.362  0.020  1.362
 G5V  OAK  CAJ  double  1.207  0.020  1.207
 G5V  CAJ  OAL  single  1.322  0.020  1.322
 G5V  OAA  CAE  single  1.325  0.020  1.325
 G5V  CAE  CAI  single  1.489  0.020  1.489
 G5V  OAL  H1   single  0.850  0.020  0.980
 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  112.53  3.000
 G5V  OAL  CAJ  OAK  123.55  3.000
 G5V  CAF  CAJ  OAK  123.92  3.000
 G5V  H1   OAL  CAJ  109.75  3.000
 G5V  CAE  CAF  CAG  121.34  3.000
 G5V  CAE  CAF  CAJ  119.14  3.000
 G5V  CAG  CAF  CAJ  119.46  3.000
 G5V  CAC  CAG  OAH  121.29  3.000
 G5V  CAC  CAG  CAF  113.86  3.000
 G5V  OAH  CAG  CAF  124.83  3.000
 G5V  CAB  CAC  OAD  124.97  3.000
 G5V  CAB  CAC  CAG  120.08  3.000
 G5V  OAD  CAC  CAG  114.95  3.000
 G5V  H2   OAD  CAC  111.06  3.000
 G5V  H3   CAB  OAA  112.42  3.000
 G5V  H3   CAB  CAC  125.31  3.000
 G5V  OAA  CAB  CAC  122.27  3.000
 G5V  CAE  OAA  CAB  121.69  3.000
 G5V  CAI  CAE  OAA  112.06  3.000
 G5V  CAI  CAE  CAF  127.21  3.000
 G5V  OAA  CAE  CAF  120.73  3.000
 G5V  H6   CAI  H5   108.42  3.000
 G5V  H6   CAI  H4   107.68  3.000
 G5V  H5   CAI  H4   108.23  3.000
 G5V  H6   CAI  CAE  111.92  3.000
 G5V  H5   CAI  CAE  110.10  3.000
 G5V  H4   CAI  CAE  110.38  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  CONST_01  H1   OAL  CAJ  CAF  180.00   0.0  0
 G5V  Var_01    CAB  CAC  CAG  CAF    0.89  30.0  1
 G5V  Var_02    OAA  CAB  CAC  CAG   -0.19  30.0  1
 G5V  Var_03    OAA  CAE  CAF  CAG    1.78  30.0  1
 G5V  Var_04    CAE  CAF  CAG  CAC   -1.67  30.0  1
 G5V  Var_05    CAG  CAF  CAJ  OAK  134.35  30.0  1
 G5V  Var_06    H4   CAI  CAE  CAF   82.46  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
 G5V  plan-2  H1   0.020

