# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 14:24:09 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=CC(=O)NC(=O)C1
#
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
 D1X  D1X  '2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid'  ligand  15  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D1X
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
 D1X  OAA   O  OC    -1  -0.582  -2.7666  -1.1574   0.0048
 D1X  OAB   O  O      0  -0.448   2.1858  -2.1712   0.0200
 D1X  OAC   O  O      0  -0.578  -2.8742   1.0754   0.0300
 D1X  CAE   C  CR16   0  -0.429  -0.0999   1.2051   0.0183
 D1X  CAF   C  C      0  -0.643  -0.0170  -1.2564   0.0155
 D1X  NAG   N  NR16   0  -0.705   2.0336   0.0703   0.0174
 D1X  CAH   C  C      0   0.434  -2.2799  -0.0135   0.0168
 D1X  CAI   C  CR6    0   0.565   1.3598   1.2895   0.0213
 D1X  CAJ   C  CR6    0  -0.014  -0.7496   0.0406   0.0158
 D1X  CAK   C  CR6    0   0.552   1.4842  -1.1813   0.0179
 D1X  HAE   H  HCR6   0   0.264  -0.6397   2.1423   0.0211
 D1X  HAF   H  H      0   0.295  -0.3194  -1.8532   0.8805
 D1X  HAFA  H  H      0   0.288  -0.3220  -1.8572  -0.8455
 D1X  HNAG  H  HNR6   0   0.388   3.0438   0.1248   0.0232
 D1X  OAD   O  O      0  -0.387   1.9815   2.3245   0.0274

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
 D1X  CAH  OAA   deloc   1.243  0.020  1.243
 D1X  OAB  CAK   double  1.213  0.020  1.213
 D1X  CAH  OAC   deloc   1.241  0.020  1.241
 D1X  CAI  OAD   double  1.207  0.020  1.207
 D1X  CAI  CAE   single  1.462  0.020  1.462
 D1X  CAJ  CAE   double  1.334  0.020  1.334
 D1X  CAE  HAE   single  0.930  0.020  1.080
 D1X  CAK  CAF   single  1.503  0.020  1.503
 D1X  CAF  CAJ   single  1.490  0.020  1.490
 D1X  CAF  HAF   single  0.970  0.020  1.090
 D1X  CAF  HAFA  single  0.970  0.020  1.090
 D1X  CAK  NAG   single  1.367  0.020  1.367
 D1X  NAG  CAI   single  1.393  0.020  1.393
 D1X  NAG  HNAG  single  0.860  0.020  1.020
 D1X  CAJ  CAH   single  1.531  0.020  1.531

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
 D1X  HAE   CAE  CAJ  120.90  3.000
 D1X  HAE   CAE  CAI  116.63  3.000
 D1X  CAJ   CAE  CAI  122.47  3.000
 D1X  HAFA  CAF  HAF  104.23  3.000
 D1X  HAFA  CAF  CAK  107.90  3.000
 D1X  HAF   CAF  CAK  107.59  3.000
 D1X  HAFA  CAF  CAJ  109.96  3.000
 D1X  HAF   CAF  CAJ  109.81  3.000
 D1X  CAK   CAF  CAJ  116.60  3.000
 D1X  HNAG  NAG  CAK  116.79  3.000
 D1X  HNAG  NAG  CAI  115.83  3.000
 D1X  CAK   NAG  CAI  127.37  3.000
 D1X  CAJ   CAH  OAC  116.60  3.000
 D1X  CAJ   CAH  OAA  115.07  3.000
 D1X  OAC   CAH  OAA  128.33  3.000
 D1X  NAG   CAI  CAE  115.62  3.000
 D1X  NAG   CAI  OAD  120.08  3.000
 D1X  CAE   CAI  OAD  124.30  3.000
 D1X  CAH   CAJ  CAF  117.44  3.000
 D1X  CAH   CAJ  CAE  121.18  3.000
 D1X  CAF   CAJ  CAE  121.38  3.000
 D1X  NAG   CAK  CAF  116.56  3.000
 D1X  NAG   CAK  OAB  120.97  3.000
 D1X  CAF   CAK  OAB  122.47  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
 D1X  CONST_01  CAK   NAG  CAI  CAE    0.00   0.0  0
 D1X  CONST_02  CAK   NAG  CAI  OAD  180.00   0.0  0
 D1X  CONST_03  HNAG  NAG  CAI  CAE  180.00   0.0  0
 D1X  Var_01    CAK   CAF  CAJ  CAE   -0.01  30.0  1
 D1X  Var_02    CAI   NAG  CAK  CAF    0.34  30.0  1
 D1X  Var_03    CAI   CAE  CAJ  CAF   -0.02  30.0  1
 D1X  Var_04    CAJ   CAF  CAK  NAG   -0.13  30.0  1
 D1X  Var_05    CAJ   CAE  CAI  NAG    0.18  30.0  1
 D1X  Var_06    CAE   CAJ  CAH  OAA  179.52  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
 D1X  plan-1  OAB   0.020
 D1X  plan-1  CAF   0.020
 D1X  plan-1  NAG   0.020
 D1X  plan-1  CAK   0.020
 D1X  plan-2  CAE   0.020
 D1X  plan-2  NAG   0.020
 D1X  plan-2  CAI   0.020
 D1X  plan-2  CAK   0.020
 D1X  plan-2  HNAG  0.020
 D1X  plan-2  OAD   0.020
 D1X  plan-3  OAA   0.020
 D1X  plan-3  OAC   0.020
 D1X  plan-3  CAH   0.020
 D1X  plan-3  CAJ   0.020

