# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:01:26 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (2E)-4-oxo-4-[2-(pyridin-3-ylcarbonyl)hydrazinyl]but-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C\C(=O)NNC(=O)c1cccnc1
#
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
 DGR  DGR  '(2E)-4-oxo-4-[2-(pyridin-3-ylcarbonyl)hydrazinyl]but-2-enoic acid'  ligand  26  17  .  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_DGR
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
 DGR  OAA  O  OH1   0  -0.591   6.0525  -0.5949  -0.9962
 DGR  CAN  C  C     0   0.542   5.2200   0.0929  -0.2299
 DGR  OAD  O  O     0  -0.431   5.5580   0.9886   0.5038
 DGR  CAE  C  C1    0  -0.331   3.8260  -0.3844  -0.3922
 DGR  CAF  C  C1    0  -0.317   2.8330   0.1749   0.2900
 DGR  CAO  C  C     0   0.570   1.4357  -0.3060   0.1329
 DGR  OAB  O  O     0  -0.446   1.1078  -1.1972  -0.6230
 DGR  NAL  N  NH1   0  -0.512   0.5622   0.3491   0.9375
 DGR  NAM  N  NH1   0  -0.503  -0.7654   0.0807   0.8817
 DGR  CAP  C  C     0   0.528  -1.5447   0.6270  -0.0849
 DGR  OAC  O  O     0  -0.447  -1.1341   1.4516  -0.8764
 DGR  CAQ  C  CR6   0  -0.135  -2.9554   0.1524  -0.0944
 DGR  CAI  C  CR16  0  -0.149  -3.9549   1.0149  -0.5339
 DGR  CAG  C  CR16  0  -0.317  -5.2604   0.5614  -0.5610
 DGR  CAH  C  CR16  0  -0.050  -5.5152  -0.7456  -0.1674
 DGR  NAK  N  N     0  -0.398  -4.5675  -1.5862   0.2286
 DGR  CAJ  C  CR16  0  -0.069  -3.3190  -1.1424   0.2650
 DGR  HAA  H  HOH1  0   0.488   6.9604  -0.2760  -0.8791
 DGR  HAE  H  H     0   0.300   3.6440  -1.2014  -1.0797
 DGR  HAF  H  H     0   0.297   3.0229   0.9907   0.9782
 DGR  HAL  H  HNH1  0   0.427   0.8517   1.1444   1.4885
 DGR  HAM  H  HNH1  0   0.429  -1.1358  -0.5471   1.5789
 DGR  HAI  H  HCR6  0   0.284  -3.7134   2.0247  -0.8382
 DGR  HAJ  H  HCR6  0   0.271  -2.5690  -1.8644   0.5721
 DGR  HAG  H  HCR6  0   0.282  -6.0701   1.2023  -0.8806
 DGR  HAH  H  HCR6  0   0.277  -6.5290  -1.1289  -0.1774

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
 DGR  OAA  CAN  single    1.324  0.020  1.324
 DGR  CAN  OAD  double    1.206  0.020  1.206
 DGR  CAN  CAE  single    1.482  0.020  1.482
 DGR  CAE  CAF  double    1.328  0.020  1.328
 DGR  CAF  CAO  single    1.486  0.020  1.486
 DGR  CAO  OAB  double    1.214  0.020  1.214
 DGR  CAO  NAL  single    1.356  0.020  1.356
 DGR  NAL  NAM  single    1.356  0.020  1.356
 DGR  NAM  CAP  single    1.356  0.020  1.356
 DGR  CAP  OAC  double    1.214  0.020  1.214
 DGR  CAP  CAQ  single    1.488  0.020  1.488
 DGR  CAQ  CAI  aromatic  1.391  0.020  1.391
 DGR  CAQ  CAJ  aromatic  1.392  0.020  1.392
 DGR  CAI  CAG  aromatic  1.382  0.020  1.382
 DGR  CAG  CAH  aromatic  1.388  0.020  1.388
 DGR  CAH  NAK  aromatic  1.327  0.020  1.327
 DGR  NAK  CAJ  aromatic  1.326  0.020  1.326
 DGR  OAA  HAA  single    0.850  0.020  0.980
 DGR  CAE  HAE  single    0.930  0.020  1.080
 DGR  CAF  HAF  single    0.930  0.020  1.080
 DGR  NAL  HAL  single    0.860  0.020  1.020
 DGR  NAM  HAM  single    0.860  0.020  1.020
 DGR  CAI  HAI  single    0.930  0.020  1.080
 DGR  CAJ  HAJ  single    0.930  0.020  1.080
 DGR  CAG  HAG  single    0.930  0.020  1.080
 DGR  CAH  HAH  single    0.930  0.020  1.080

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
 DGR  HAA  OAA  CAN  110.37  3.000
 DGR  CAE  CAN  OAD  124.70  3.000
 DGR  CAE  CAN  OAA  111.14  3.000
 DGR  OAD  CAN  OAA  124.16  3.000
 DGR  HAE  CAE  CAF  121.19  3.000
 DGR  HAE  CAE  CAN  118.06  3.000
 DGR  CAF  CAE  CAN  120.75  3.000
 DGR  HAF  CAF  CAO  118.38  3.000
 DGR  HAF  CAF  CAE  120.79  3.000
 DGR  CAO  CAF  CAE  120.83  3.000
 DGR  NAL  CAO  OAB  123.38  3.000
 DGR  NAL  CAO  CAF  112.74  3.000
 DGR  OAB  CAO  CAF  123.88  3.000
 DGR  HAL  NAL  NAM  117.33  3.000
 DGR  HAL  NAL  CAO  121.29  3.000
 DGR  NAM  NAL  CAO  120.71  3.000
 DGR  HAM  NAM  CAP  122.16  3.000
 DGR  HAM  NAM  NAL  117.03  3.000
 DGR  CAP  NAM  NAL  120.81  3.000
 DGR  CAQ  CAP  OAC  122.19  3.000
 DGR  CAQ  CAP  NAM  114.87  3.000
 DGR  OAC  CAP  NAM  122.93  3.000
 DGR  CAJ  CAQ  CAI  118.07  3.000
 DGR  CAJ  CAQ  CAP  122.85  3.000
 DGR  CAI  CAQ  CAP  119.02  3.000
 DGR  HAI  CAI  CAG  120.76  3.000
 DGR  HAI  CAI  CAQ  120.47  3.000
 DGR  CAG  CAI  CAQ  118.77  3.000
 DGR  HAG  CAG  CAH  120.29  3.000
 DGR  HAG  CAG  CAI  121.25  3.000
 DGR  CAH  CAG  CAI  118.46  3.000
 DGR  HAH  CAH  NAK  116.53  3.000
 DGR  HAH  CAH  CAG  120.12  3.000
 DGR  NAK  CAH  CAG  123.35  3.000
 DGR  CAJ  NAK  CAH  117.95  3.000
 DGR  HAJ  CAJ  NAK  115.85  3.000
 DGR  HAJ  CAJ  CAQ  120.75  3.000
 DGR  NAK  CAJ  CAQ  123.39  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
 DGR  CONST_01  CAH  CAG  CAI  CAQ     0.00   0.0  0
 DGR  CONST_02  CAH  NAK  CAJ  CAQ     0.00   0.0  0
 DGR  CONST_03  NAK  CAJ  CAQ  CAI     0.00   0.0  0
 DGR  CONST_04  NAK  CAH  CAG  CAI     0.00   0.0  0
 DGR  CONST_05  CAJ  CAQ  CAI  CAG     0.00   0.0  0
 DGR  CONST_06  CAJ  NAK  CAH  CAG     0.00   0.0  0
 DGR  CONST_07  CAG  CAI  CAQ  CAP   180.00   0.0  0
 DGR  CONST_08  NAK  CAJ  CAQ  CAP   180.00   0.0  0
 DGR  CONST_09  HAG  CAG  CAI  CAQ   180.00   0.0  0
 DGR  CONST_10  HAJ  CAJ  CAQ  CAI   180.00   0.0  0
 DGR  CONST_11  HAH  CAH  CAG  CAI   180.00   0.0  0
 DGR  CONST_12  HAI  CAI  CAG  CAH   180.00   0.0  0
 DGR  CONST_13  CAQ  CAP  NAM  NAL   180.00   0.0  0
 DGR  CONST_14  HAM  NAM  CAP  CAQ     0.00   0.0  0
 DGR  CONST_15  NAM  NAL  CAO  CAF   180.00   0.0  0
 DGR  CONST_16  NAM  NAL  CAO  OAB     0.00   0.0  0
 DGR  CONST_17  OAC  CAP  NAM  NAL     0.00   0.0  0
 DGR  CONST_18  HAL  NAL  CAO  CAF     0.00   0.0  0
 DGR  CONST_19  HAA  OAA  CAN  OAD     0.00   0.0  0
 DGR  Var_01    CAI  CAQ  CAP  NAM   149.47  30.0  2
 DGR  Var_02    CAO  CAF  CAE  CAN  -179.74   0.0  2
 DGR  Var_03    CAF  CAE  CAN  OAA  -179.99  30.0  2
 DGR  Var_04    OAB  CAO  CAF  CAE    -1.41  30.0  2
 DGR  Var_05    CAP  NAM  NAL  CAO   -80.67  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
 DGR  plan-1  CAP  0.020
 DGR  plan-1  CAQ  0.020
 DGR  plan-1  CAI  0.020
 DGR  plan-1  CAG  0.020
 DGR  plan-1  CAH  0.020
 DGR  plan-1  NAK  0.020
 DGR  plan-1  CAJ  0.020
 DGR  plan-1  HAI  0.020
 DGR  plan-1  HAJ  0.020
 DGR  plan-1  HAG  0.020
 DGR  plan-1  HAH  0.020
 DGR  plan-2  CAF  0.020
 DGR  plan-2  CAO  0.020
 DGR  plan-2  OAB  0.020
 DGR  plan-2  NAL  0.020
 DGR  plan-2  NAM  0.020
 DGR  plan-2  HAL  0.020
 DGR  plan-3  NAL  0.020
 DGR  plan-3  NAM  0.020
 DGR  plan-3  CAP  0.020
 DGR  plan-3  OAC  0.020
 DGR  plan-3  CAQ  0.020
 DGR  plan-3  HAM  0.020
 DGR  plan-4  OAA  0.020
 DGR  plan-4  CAN  0.020
 DGR  plan-4  OAD  0.020
 DGR  plan-4  CAE  0.020
 DGR  plan-4  HAA  0.020
 DGR  plan-5  CAN  0.020
 DGR  plan-5  CAE  0.020
 DGR  plan-5  CAF  0.020
 DGR  plan-5  CAO  0.020
 DGR  plan-5  HAE  0.020
 DGR  plan-5  HAF  0.020

