# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 19:41:47 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)C(=C(O1)C(O)=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
 HJP  HJP  '3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid'  ligand  18  12  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HJP
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
 HJP  OAF  O  O     0  -0.422   2.8815  -0.3908  -0.0919
 HJP  CAE  C  C     0   0.535   2.0301   0.4623  -0.0956
 HJP  OAJ  O  OH1   0  -0.589   2.2676   1.7614  -0.1586
 HJP  CAD  C  C     0   0.074   0.5883   0.1639  -0.0287
 HJP  OAC  O  O2    0  -0.419  -0.2084   1.2580  -0.0389
 HJP  CAB  C  C     0   0.395  -1.5312   1.1606   0.0169
 HJP  CAA  C  CH3   0  -0.733  -2.2163   2.4769  -0.0107
 HJP  CAG  C  C1    0  -0.501  -2.1537  -0.0404   0.0877
 HJP  CAH  C  C     0   0.393  -1.4022  -1.2536   0.1029
 HJP  OAK  O  O     0  -0.467  -1.8527  -2.3950   0.1623
 HJP  CAI  C  C     0   0.228   0.0603  -1.0805   0.0385
 HJP  OAL  O  OH1   0  -0.583   0.7798  -2.1875   0.0505
 HJP  H1   H  HOH1  0   0.494   3.2235   1.9175  -0.1980
 HJP  H2   H  HCH3  0   0.277  -1.8847   3.1036   0.8180
 HJP  H3   H  HCH3  0   0.278  -1.9923   3.0076  -0.9372
 HJP  H4   H  HCH3  0   0.271  -3.2924   2.3450   0.0611
 HJP  H5   H  H     0   0.292  -3.2332  -0.0762   0.1311
 HJP  H6   H  HOH1  0   0.477   0.1527  -2.9311   0.1031

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
 HJP  OAK  CAH  double  1.228  0.020  1.228
 HJP  OAL  CAI  single  1.320  0.020  1.320
 HJP  CAH  CAI  single  1.474  0.020  1.474
 HJP  CAH  CAG  single  1.427  0.020  1.427
 HJP  CAI  CAD  double  1.353  0.020  1.353
 HJP  CAG  CAB  double  1.355  0.020  1.355
 HJP  OAF  CAE  double  1.205  0.020  1.205
 HJP  CAD  CAE  single  1.474  0.020  1.474
 HJP  CAD  OAC  single  1.353  0.020  1.353
 HJP  CAE  OAJ  single  1.322  0.020  1.322
 HJP  CAB  OAC  single  1.328  0.020  1.328
 HJP  CAB  CAA  single  1.484  0.020  1.484
 HJP  OAJ  H1   single  0.850  0.020  0.980
 HJP  CAA  H2   single  0.970  0.020  1.090
 HJP  CAA  H3   single  0.970  0.020  1.090
 HJP  CAA  H4   single  0.970  0.020  1.090
 HJP  CAG  H5   single  0.930  0.020  1.080
 HJP  OAL  H6   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
 HJP  CAD  CAE  OAJ  112.13  3.000
 HJP  OAJ  CAE  OAF  124.67  3.000
 HJP  CAD  CAE  OAF  123.20  3.000
 HJP  H1   OAJ  CAE  109.71  3.000
 HJP  CAI  CAD  OAC  120.93  3.000
 HJP  OAC  CAD  CAE  114.32  3.000
 HJP  CAI  CAD  CAE  124.75  3.000
 HJP  CAB  OAC  CAD  121.80  3.000
 HJP  CAG  CAB  CAA  125.11  3.000
 HJP  CAA  CAB  OAC  113.21  3.000
 HJP  CAG  CAB  OAC  121.68  3.000
 HJP  H4   CAA  H3   108.58  3.000
 HJP  H4   CAA  H2   108.70  3.000
 HJP  H3   CAA  H2   107.66  3.000
 HJP  H4   CAA  CAB  110.38  3.000
 HJP  H3   CAA  CAB  110.64  3.000
 HJP  H2   CAA  CAB  110.80  3.000
 HJP  H5   CAG  CAH  119.82  3.000
 HJP  H5   CAG  CAB  119.36  3.000
 HJP  CAH  CAG  CAB  120.81  3.000
 HJP  CAI  CAH  OAK  118.35  3.000
 HJP  CAI  CAH  CAG  114.97  3.000
 HJP  OAK  CAH  CAG  126.67  3.000
 HJP  OAL  CAI  CAH  116.22  3.000
 HJP  CAH  CAI  CAD  119.81  3.000
 HJP  OAL  CAI  CAD  123.97  3.000
 HJP  H6   OAL  CAI  106.84  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
 HJP  CONST_01  H1   OAJ  CAE  CAD  180.00   0.0  0
 HJP  Var_01    CAG  CAH  CAI  CAD   -0.00  30.0  1
 HJP  Var_02    CAG  CAB  OAC  CAD    0.03  30.0  1
 HJP  Var_03    CAH  CAI  CAD  OAC   -0.05  30.0  1
 HJP  Var_04    CAH  CAG  CAB  OAC   -0.09  30.0  1
 HJP  Var_05    CAI  CAH  CAG  CAB    0.07  30.0  1
 HJP  Var_06    CAI  CAD  OAC  CAB    0.04  30.0  1
 HJP  Var_07    H2   CAA  CAB  OAC  -58.17  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
 HJP  plan-1  CAG  0.020
 HJP  plan-1  CAH  0.020
 HJP  plan-1  OAK  0.020
 HJP  plan-1  CAI  0.020
 HJP  plan-2  OAF  0.020
 HJP  plan-2  CAE  0.020
 HJP  plan-2  OAJ  0.020
 HJP  plan-2  CAD  0.020
 HJP  plan-2  H1   0.020

