# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:15:33 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-oxo-4H-pyran-2,6-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=CC(=O)C=C(O1)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
 HLD  HLD  '4-oxo-4H-pyran-2,6-dicarboxylic acid'  ligand  17  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HLD
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
 HLD  OAC  O  O     0  -0.413  -0.0004  -3.3571  -0.0479
 HLD  CAM  C  CR6   0   0.494  -0.0094  -2.1399  -0.0469
 HLD  CAF  C  CR16  0  -0.412  -1.2307  -1.3428  -0.0353
 HLD  CAK  C  CR6   0   0.239  -1.1720  -0.0038  -0.0207
 HLD  CAI  C  C     0   0.514  -2.3995   0.8458   0.0034
 HLD  OAD  O  O     0  -0.362  -3.5027   0.3797  -0.0030
 HLD  OAA  O  OH1   0  -0.567  -2.1124   2.1360   0.0326
 HLD  CAG  C  CR16  0  -0.432   1.2030  -1.3298  -0.0533
 HLD  CAL  C  CR6   0   0.243   1.1310   0.0090  -0.0381
 HLD  OAH  O  O     0  -0.415  -0.0229   0.6847  -0.0220
 HLD  CAJ  C  C     0   0.515   2.3527   0.8680  -0.0335
 HLD  OAE  O  OH1   0  -0.565   2.0579   2.1557  -0.0080
 HLD  OAB  O  O     0  -0.365   3.4588   0.4079  -0.0501
 HLD  H1   H  HCR6  0   0.300  -2.1919  -1.8361  -0.0236
 HLD  H2   H  HOH1  0   0.466  -2.9359   2.6423   0.0557
 HLD  H3   H  HCR6  0   0.294   2.1717  -1.8086  -0.0654
 HLD  H4   H  HOH1  0   0.467   2.8781   2.6682  -0.0014

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
 HLD  OAD  CAI  double  1.198  0.020  1.198
 HLD  CAF  CAK  double  1.340  0.020  1.340
 HLD  CAF  CAM  single  1.459  0.020  1.459
 HLD  CAI  CAK  single  1.493  0.020  1.493
 HLD  CAI  OAA  single  1.322  0.020  1.322
 HLD  OAC  CAM  double  1.217  0.020  1.217
 HLD  CAK  OAH  single  1.340  0.020  1.340
 HLD  CAM  CAG  single  1.458  0.020  1.458
 HLD  OAH  CAL  single  1.337  0.020  1.337
 HLD  CAG  CAL  double  1.341  0.020  1.341
 HLD  CAL  CAJ  single  1.493  0.020  1.493
 HLD  CAJ  OAB  double  1.198  0.020  1.198
 HLD  CAJ  OAE  single  1.321  0.020  1.321
 HLD  CAF  H1   single  0.930  0.020  1.080
 HLD  OAA  H2   single  0.850  0.020  0.980
 HLD  CAG  H3   single  0.930  0.020  1.080
 HLD  OAE  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
 HLD  CAG  CAM  CAF  113.12  3.000
 HLD  CAG  CAM  OAC  123.33  3.000
 HLD  CAF  CAM  OAC  123.55  3.000
 HLD  H1   CAF  CAK  119.67  3.000
 HLD  H1   CAF  CAM  119.70  3.000
 HLD  CAK  CAF  CAM  120.62  3.000
 HLD  OAH  CAK  CAI  114.38  3.000
 HLD  OAH  CAK  CAF  123.44  3.000
 HLD  CAI  CAK  CAF  122.18  3.000
 HLD  OAA  CAI  OAD  125.45  3.000
 HLD  OAA  CAI  CAK  112.16  3.000
 HLD  OAD  CAI  CAK  122.40  3.000
 HLD  H2   OAA  CAI  109.06  3.000
 HLD  H3   CAG  CAL  119.39  3.000
 HLD  H3   CAG  CAM  119.95  3.000
 HLD  CAL  CAG  CAM  120.67  3.000
 HLD  CAJ  CAL  OAH  114.53  3.000
 HLD  CAJ  CAL  CAG  122.03  3.000
 HLD  OAH  CAL  CAG  123.44  3.000
 HLD  CAL  OAH  CAK  118.71  3.000
 HLD  OAB  CAJ  OAE  125.48  3.000
 HLD  OAE  CAJ  CAL  112.22  3.000
 HLD  OAB  CAJ  CAL  122.30  3.000
 HLD  H4   OAE  CAJ  109.11  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
 HLD  CONST_01  H2   OAA  CAI  CAK  180.00   0.0  0
 HLD  CONST_02  H4   OAE  CAJ  CAL  180.00   0.0  0
 HLD  Var_01    OAH  CAK  CAF  CAM    0.32  30.0  1
 HLD  Var_02    OAH  CAL  CAG  CAM   -0.28  30.0  1
 HLD  Var_03    CAL  CAG  CAM  CAF    0.52  30.0  1
 HLD  Var_04    CAG  CAM  CAF  CAK   -0.54  30.0  1
 HLD  Var_05    CAG  CAL  OAH  CAK    0.01  30.0  1
 HLD  Var_06    OAD  CAI  CAK  CAF   -0.79  30.0  2
 HLD  Var_07    OAB  CAJ  CAL  CAG    0.39  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
 HLD  plan-1  OAC  0.020
 HLD  plan-1  CAM  0.020
 HLD  plan-1  CAF  0.020
 HLD  plan-1  CAG  0.020
 HLD  plan-2  CAK  0.020
 HLD  plan-2  CAI  0.020
 HLD  plan-2  OAD  0.020
 HLD  plan-2  OAA  0.020
 HLD  plan-2  H2   0.020
 HLD  plan-3  CAL  0.020
 HLD  plan-3  CAJ  0.020
 HLD  plan-3  OAE  0.020
 HLD  plan-3  OAB  0.020
 HLD  plan-3  H4   0.020

