# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 19:54:39 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: (~{Z})-4-formamido-4-oxidanylidene-but-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C/C(=O)NC=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
 D6O  D6O  '(~{Z})-4-formamido-4-oxidanylidene-but-2-enoic acid'  ligand  14  10  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D6O
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
 D6O  OB   O  O      0  -0.590  26.9256  19.7358  59.5036
 D6O  CG   C  C      0   0.445  27.2643  20.4239  60.5034
 D6O  NE1  N  NH1    0  -0.710  26.3583  17.3680  60.2992
 D6O  CZ   C  C      0   0.532  26.5147  17.3201  61.6583
 D6O  OH   O  O      0  -0.452  26.3274  16.3160  62.3221
 D6O  CE2  C  C1     0  -0.321  26.9328  18.5731  62.3364
 D6O  CD2  C  C1     0  -0.342  27.2303  19.7993  61.8875
 D6O  CG1  C  C1     0   0.254  25.9802  16.2898  59.5582
 D6O  OB1  O  O      0  -0.436  25.8413  16.3267  58.3550
 D6O  OB2  O  OC    -1  -0.548  27.6369  21.6006  60.4804
 D6O  H1   H  HNH1   0   0.445  26.5573  18.3088  59.8387
 D6O  H2   H  H      0   0.270  27.0061  18.4240  63.4079
 D6O  H3   H  H      0   0.254  27.5118  20.5035  62.6634
 D6O  H4   H  H      0   0.200  25.8096  15.3767  60.1423

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
 D6O  OB1  CG1  double  1.212  0.020  1.212
 D6O  CG1  NE1  single  1.362  0.020  1.362
 D6O  OB   CG   deloc   1.260  0.020  1.260
 D6O  OB2  CG   deloc   1.235  0.020  1.235
 D6O  NE1  CZ   single  1.369  0.020  1.369
 D6O  CG   CD2  single  1.519  0.020  1.519
 D6O  CZ   OH   double  1.218  0.020  1.218
 D6O  CZ   CE2  single  1.485  0.020  1.485
 D6O  CD2  CE2  double  1.339  0.020  1.339
 D6O  NE1  H1   single  0.860  0.020  1.020
 D6O  CE2  H2   single  0.930  0.020  1.080
 D6O  CD2  H3   single  0.930  0.020  1.080
 D6O  CG1  H4   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
 D6O  OB2  CG   CD2  114.57  3.000
 D6O  CD2  CG   OB   119.50  3.000
 D6O  OB2  CG   OB   125.93  3.000
 D6O  H1   NE1  CG1  121.02  3.000
 D6O  H1   NE1  CZ   116.00  3.000
 D6O  CG1  NE1  CZ   122.97  3.000
 D6O  CE2  CZ   OH   119.34  3.000
 D6O  CE2  CZ   NE1  117.13  3.000
 D6O  OH   CZ   NE1  123.53  3.000
 D6O  H2   CE2  CD2  116.24  3.000
 D6O  H2   CE2  CZ   110.75  3.000
 D6O  CD2  CE2  CZ   133.01  3.000
 D6O  H3   CD2  CE2  114.34  3.000
 D6O  H3   CD2  CG   112.27  3.000
 D6O  CE2  CD2  CG   133.39  3.000
 D6O  H4   CG1  OB1  122.41  3.000
 D6O  H4   CG1  NE1  114.35  3.000
 D6O  OB1  CG1  NE1  123.23  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
 D6O  CONST_01  OB1  CG1  NE1  CZ   180.00   0.0  0
 D6O  CONST_02  CG1  NE1  CZ   OH     0.00   0.0  0
 D6O  CONST_03  CG1  NE1  CZ   CE2  180.00   0.0  0
 D6O  CONST_04  H1   NE1  CZ   OH   180.00   0.0  0
 D6O  Var_01    CZ   CE2  CD2  CG     0.08   0.0  2
 D6O  Var_02    CE2  CD2  CG   OB     2.22  30.0  2
 D6O  Var_03    CD2  CE2  CZ   NE1   -1.51  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
 D6O  plan-1  NE1  0.020
 D6O  plan-1  CZ   0.020
 D6O  plan-1  OH   0.020
 D6O  plan-1  CE2  0.020
 D6O  plan-1  CG1  0.020
 D6O  plan-1  OB1  0.020
 D6O  plan-1  H1   0.020
 D6O  plan-1  H4   0.020
 D6O  plan-2  OB   0.020
 D6O  plan-2  CG   0.020
 D6O  plan-2  CD2  0.020
 D6O  plan-2  OB2  0.020
 D6O  plan-3  CG   0.020
 D6O  plan-3  CZ   0.020
 D6O  plan-3  CE2  0.020
 D6O  plan-3  CD2  0.020
 D6O  plan-3  H2   0.020
 D6O  plan-3  H3   0.020

