# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:06:17 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=C/C=C/C=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
 6OD  6OD  '(2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid'  ligand  17  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6OD
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
 6OD  O2  O  O     0  -0.415   1.3509   1.6278  -0.6773
 6OD  C5  C  C     0   0.499   1.9445   0.7529  -0.1044
 6OD  O1  O  OH1   0  -0.583   3.0737   0.9269   0.5587
 6OD  C4  C  C     0   0.288   1.5024  -0.6831  -0.0724
 6OD  N   N  NH2   0  -0.815   2.4912  -1.5881  -0.0231
 6OD  C3  C  C1    0  -0.358   0.1814  -1.0358  -0.0775
 6OD  C2  C  C1    0  -0.203  -0.9418  -0.1685  -0.0127
 6OD  C1  C  C1    0  -0.373  -2.2299  -0.5977   0.0024
 6OD  C   C  C1    0   0.120  -3.2965   0.3658   0.0844
 6OD  O   O  O     0  -0.444  -4.4880   0.1065   0.1083
 6OD  H1  H  HOH1  0   0.497   3.3610   1.8513   0.4991
 6OD  H2  H  HNH2  0   0.415   3.4558  -1.3368  -0.1480
 6OD  H3  H  H     0   0.263  -0.0277  -2.1015  -0.0773
 6OD  H5  H  H     0   0.271  -0.7788   0.9021   0.0364
 6OD  H7  H  H     0   0.252  -2.4758  -1.6536  -0.0456
 6OD  H9  H  H     0   0.174  -2.9539   1.4179   0.1264
 6OD  H4  H  HNH2  0   0.413   2.2757  -2.5706  -0.0532

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
 6OD  N   C4  single  1.341  0.020  1.341
 6OD  O2  C5  double  1.202  0.020  1.202
 6OD  C4  C5  single  1.503  0.020  1.503
 6OD  C4  C3  double  1.367  0.020  1.367
 6OD  C5  O1  single  1.321  0.020  1.321
 6OD  C3  C2  single  1.421  0.020  1.421
 6OD  C2  C1  double  1.358  0.020  1.358
 6OD  C1  C   single  1.440  0.020  1.440
 6OD  O   C   double  1.220  0.020  1.220
 6OD  O1  H1  single  0.850  0.020  0.980
 6OD  N   H2  single  0.860  0.020  1.020
 6OD  C3  H3  single  0.930  0.020  1.080
 6OD  C2  H5  single  0.930  0.020  1.080
 6OD  C1  H7  single  0.930  0.020  1.080
 6OD  C   H9  single  0.930  0.020  1.080
 6OD  N   H4  single  0.860  0.020  1.020

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
 6OD  C4  C5  O1  111.50  3.000
 6OD  O1  C5  O2  124.42  3.000
 6OD  C4  C5  O2  124.07  3.000
 6OD  H1  O1  C5  110.36  3.000
 6OD  C3  C4  N   122.57  3.000
 6OD  C3  C4  C5  122.04  3.000
 6OD  N   C4  C5  115.38  3.000
 6OD  H4  N   H2  116.50  3.000
 6OD  H4  N   C4  119.99  3.000
 6OD  H2  N   C4  122.30  3.000
 6OD  H3  C3  C2  116.54  3.000
 6OD  H3  C3  C4  116.05  3.000
 6OD  C2  C3  C4  127.32  3.000
 6OD  H5  C2  C1  117.02  3.000
 6OD  H5  C2  C3  119.09  3.000
 6OD  C1  C2  C3  123.89  3.000
 6OD  H7  C1  C   119.06  3.000
 6OD  H7  C1  C2  121.47  3.000
 6OD  C   C1  C2  119.46  3.000
 6OD  H9  C   O   120.24  3.000
 6OD  H9  C   C1  114.13  3.000
 6OD  O   C   C1  125.63  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
 6OD  CONST_01  H1  O1  C5  O2     0.00   0.0  0
 6OD  Var_01    C2  C3  C4  C5    -5.03   0.0  2
 6OD  Var_02    C   C1  C2  C3   179.33   0.0  2
 6OD  Var_03    N   C4  C5  O2   147.63  30.0  2
 6OD  Var_04    C1  C2  C3  C4  -178.72  30.0  2
 6OD  Var_05    O   C   C1  C2  -179.84  30.0  2
 6OD  Var_06    H2  N   C4  C5    -9.46  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
 6OD  plan-1  O2  0.020
 6OD  plan-1  C5  0.020
 6OD  plan-1  O1  0.020
 6OD  plan-1  C4  0.020
 6OD  plan-1  H1  0.020
 6OD  plan-2  C5  0.020
 6OD  plan-2  C4  0.020
 6OD  plan-2  N   0.020
 6OD  plan-2  C3  0.020
 6OD  plan-2  C2  0.020
 6OD  plan-2  H3  0.020
 6OD  plan-3  C3  0.020
 6OD  plan-3  C2  0.020
 6OD  plan-3  C1  0.020
 6OD  plan-3  C   0.020
 6OD  plan-3  H5  0.020
 6OD  plan-3  H7  0.020
 6OD  plan-4  C1  0.020
 6OD  plan-4  C   0.020
 6OD  plan-4  O   0.020
 6OD  plan-4  H9  0.020

