# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:25:43 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(C=C(O)C(=O)C(=C1)O)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
 HKD  HKD  '4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid'  ligand  21  14  .  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_HKD
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
 HKD  OAA  O  OC    -1  -0.584  -3.0561  -1.1884  -0.8980
 HKD  CAC  C  C      0   0.350  -2.6481  -0.4946   0.0485
 HKD  OAD  O  O      0  -0.578  -3.2856  -0.0873   1.0324
 HKD  CAF  C  C      0  -0.057  -1.1616  -0.1274   0.0123
 HKD  CAG  C  C      0  -0.382  -0.3113  -1.2411   0.0188
 HKD  CAH  C  C      0   0.336   1.0571  -1.3574   0.0751
 HKD  OAI  O  OH1    0  -0.620   1.5607  -2.5964   0.1307
 HKD  CAL  C  C      0   0.184   2.0629  -0.3351   0.0627
 HKD  OAM  O  O      0  -0.541   3.2682  -0.6748   0.1044
 HKD  CAK  C  C      0   0.342   1.7484   1.0616  -0.0218
 HKD  OAN  O  OH1    0  -0.619   2.8335   1.8453  -0.0510
 HKD  CAJ  C  C      0  -0.390   0.5274   1.6911  -0.0804
 HKD  CAE  C  C      0   0.072  -0.7894   1.2097  -0.0423
 HKD  CAB  C  CH3    0  -0.705  -1.8662   2.2669  -0.0832
 HKD  H2   H  H      0   0.280  -0.8173  -2.2012  -0.0031
 HKD  H3   H  HOH1   0   0.470   2.5295  -2.5061   0.1499
 HKD  H4   H  HOH1   0   0.467   3.6048   1.2529  -0.0030
 HKD  H5   H  H      0   0.251   0.6187   2.7699  -0.1547
 HKD  H6   H  HCH3   0   0.228  -1.4486   3.2447  -0.3149
 HKD  H7   H  HCH3   0   0.238  -2.6196   2.0474  -0.8398
 HKD  H8   H  HCH3   0   0.258  -2.3841   2.3371   0.8718

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
 HKD  OAN  CAK  single  1.339  0.020  1.339
 HKD  OAM  CAL  double  1.253  0.020  1.253
 HKD  CAK  CAL  single  1.434  0.020  1.434
 HKD  CAK  CAJ  double  1.375  0.020  1.375
 HKD  CAL  CAH  single  1.434  0.020  1.434
 HKD  CAJ  CAE  single  1.403  0.020  1.403
 HKD  OAI  CAH  single  1.339  0.020  1.339
 HKD  CAH  CAG  double  1.375  0.020  1.375
 HKD  CAE  CAB  single  1.510  0.020  1.510
 HKD  CAE  CAF  double  1.389  0.020  1.389
 HKD  CAG  CAF  single  1.401  0.020  1.401
 HKD  CAF  CAC  single  1.532  0.020  1.532
 HKD  CAC  OAD  deloc   1.241  0.020  1.241
 HKD  CAC  OAA  deloc   1.242  0.020  1.242
 HKD  CAG  H2   single  0.930  0.020  1.080
 HKD  OAI  H3   single  0.850  0.020  0.980
 HKD  OAN  H4   single  0.850  0.020  0.980
 HKD  CAJ  H5   single  0.930  0.020  1.080
 HKD  CAB  H6   single  0.970  0.020  1.090
 HKD  CAB  H7   single  0.970  0.020  1.090
 HKD  CAB  H8   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
 HKD  CAF  CAC  OAD  116.01  3.000
 HKD  OAD  CAC  OAA  128.21  3.000
 HKD  CAF  CAC  OAA  115.76  3.000
 HKD  CAE  CAF  CAG  127.07  3.000
 HKD  CAG  CAF  CAC  113.47  3.000
 HKD  CAE  CAF  CAC  119.46  3.000
 HKD  H2   CAG  CAH  112.96  3.000
 HKD  H2   CAG  CAF  114.84  3.000
 HKD  CAH  CAG  CAF  132.19  3.000
 HKD  CAL  CAH  OAI  113.35  3.000
 HKD  OAI  CAH  CAG  117.04  3.000
 HKD  CAL  CAH  CAG  129.60  3.000
 HKD  H3   OAI  CAH  106.83  3.000
 HKD  CAK  CAL  OAM  118.48  3.000
 HKD  CAK  CAL  CAH  122.75  3.000
 HKD  OAM  CAL  CAH  118.76  3.000
 HKD  CAJ  CAK  OAN  116.79  3.000
 HKD  CAJ  CAK  CAL  130.02  3.000
 HKD  OAN  CAK  CAL  113.18  3.000
 HKD  H4   OAN  CAK  106.55  3.000
 HKD  H5   CAJ  CAE  114.96  3.000
 HKD  H5   CAJ  CAK  112.54  3.000
 HKD  CAE  CAJ  CAK  132.48  3.000
 HKD  CAB  CAE  CAJ  115.38  3.000
 HKD  CAB  CAE  CAF  118.95  3.000
 HKD  CAJ  CAE  CAF  125.67  3.000
 HKD  H8   CAB  H7   107.04  3.000
 HKD  H8   CAB  H6   108.14  3.000
 HKD  H7   CAB  H6   107.36  3.000
 HKD  H8   CAB  CAE  111.15  3.000
 HKD  H7   CAB  CAE  111.77  3.000
 HKD  H6   CAB  CAE  111.18  3.000

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
 HKD  plan-1  CAH  0.020
 HKD  plan-1  CAL  0.020
 HKD  plan-1  OAM  0.020
 HKD  plan-1  CAK  0.020
 HKD  plan-2  OAA  0.020
 HKD  plan-2  CAC  0.020
 HKD  plan-2  OAD  0.020
 HKD  plan-2  CAF  0.020

