# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 02:31:27 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  16  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  OH1   0  -0.582  -2.7345  -1.1359   0.0031
 D1X  OAB   O  O     0  -0.433   2.1692  -2.2068  -0.0626
 D1X  OAC   O  O     0  -0.416  -2.8574   1.0946   0.0124
 D1X  CAE   C  C1    0  -0.385  -0.0614   1.1982  -0.0014
 D1X  CAF   C  CH2   0  -0.646  -0.0174  -1.2739  -0.0187
 D1X  NAG   N  NH1   0  -0.707   2.0576   0.0374  -0.0292
 D1X  CAH   C  C     0   0.557  -2.2134   0.0771   0.0045
 D1X  CAI   C  C     0   0.586   1.4067   1.2509  -0.0126
 D1X  CAJ   C  C     0   0.004  -0.7189   0.0405  -0.0059
 D1X  CAK   C  C     0   0.572   1.4851  -1.2096  -0.0396
 D1X  HOAA  H  HOH1  0   0.495  -3.7030  -1.0894   0.0074
 D1X  HAE   H  H     0   0.302  -0.5751   2.1501   0.0082
 D1X  HAF   H  HCH2  0   0.326  -0.3042  -1.8656   0.8558
 D1X  HAFA  H  HCH2  0   0.325  -0.3306  -1.8649  -0.8842
 D1X  HNAG  H  HNH1  0   0.424   3.0709   0.0699  -0.0404
 D1X  OAD   O  O     0  -0.423   2.0229   2.2935  -0.0078

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   single  1.320  0.020  1.320
 D1X  OAA  HOAA  single  0.850  0.020  0.980
 D1X  OAB  CAK   double  1.210  0.020  1.210
 D1X  CAH  OAC   double  1.204  0.020  1.204
 D1X  CAI  OAD   double  1.211  0.020  1.211
 D1X  CAI  CAE   single  1.469  0.020  1.469
 D1X  CAJ  CAE   double  1.331  0.020  1.331
 D1X  CAE  HAE   single  0.930  0.020  1.080
 D1X  CAK  CAF   single  1.504  0.020  1.504
 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  1.372  0.020  1.372
 D1X  NAG  CAI   single  1.377  0.020  1.377
 D1X  NAG  HNAG  single  0.860  0.020  1.020
 D1X  CAJ  CAH   single  1.495  0.020  1.495

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  HOAA  OAA  CAH  110.50  3.000
 D1X  HAE   CAE  CAJ  122.05  3.000
 D1X  HAE   CAE  CAI  116.30  3.000
 D1X  CAJ   CAE  CAI  121.65  3.000
 D1X  HAFA  CAF  HAF  105.38  3.000
 D1X  HAFA  CAF  CAK  107.35  3.000
 D1X  HAF   CAF  CAK  107.22  3.000
 D1X  HAFA  CAF  CAJ  110.41  3.000
 D1X  HAF   CAF  CAJ  110.29  3.000
 D1X  CAK   CAF  CAJ  115.64  3.000
 D1X  HNAG  NAG  CAK  116.49  3.000
 D1X  HNAG  NAG  CAI  116.38  3.000
 D1X  CAK   NAG  CAI  127.13  3.000
 D1X  CAJ   CAH  OAC  123.73  3.000
 D1X  CAJ   CAH  OAA  111.84  3.000
 D1X  OAC   CAH  OAA  124.42  3.000
 D1X  NAG   CAI  CAE  116.16  3.000
 D1X  NAG   CAI  OAD  121.21  3.000
 D1X  CAE   CAI  OAD  122.64  3.000
 D1X  CAH   CAJ  CAF  119.49  3.000
 D1X  CAH   CAJ  CAE  118.19  3.000
 D1X  CAF   CAJ  CAE  122.32  3.000
 D1X  NAG   CAK  CAF  117.10  3.000
 D1X  NAG   CAK  OAB  120.89  3.000
 D1X  CAF   CAK  OAB  122.01  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  CONST_04  HOAA  OAA  CAH  CAJ   180.00   0.0  0
 D1X  Var_01    CAK   CAF  CAJ  CAE    -0.56  30.0  1
 D1X  Var_02    CAI   NAG  CAK  CAF    -0.57  30.0  1
 D1X  Var_03    CAI   CAE  CAJ  CAF     0.18  30.0  1
 D1X  Var_04    CAJ   CAF  CAK  NAG     0.73  30.0  1
 D1X  Var_05    CAJ   CAE  CAI  NAG     0.05  30.0  1
 D1X  Var_06    CAE   CAJ  CAH  OAA  -179.79  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
 D1X  plan-3  HOAA  0.020

