# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:00:53 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-azanylpenta-1,4-dien-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=C)C(=O)C=C
#
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
 6R3  6R3  2-azanylpenta-1,4-dien-3-one  ligand  14  7  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6R3
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
 6R3  C1  C  C2    0  -0.640   1.3789   1.6170  -0.0569
 6R3  C2  C  C     0   0.252   1.1234   0.3019   0.0499
 6R3  C3  C  C     0   0.334  -0.2704  -0.2406   0.0135
 6R3  C4  C  C1    0  -0.312  -1.4222   0.6876   0.0363
 6R3  C5  C  C2    0  -0.461  -2.6732   0.2351  -0.0166
 6R3  O7  O  O     0  -0.409  -0.4311  -1.4460  -0.0361
 6R3  N6  N  NH2   0  -0.838   2.0892  -0.6610   0.2192
 6R3  H1  H  H     0   0.257   2.3971   1.9848  -0.0657
 6R3  H2  H  H     0   0.257   0.6027   2.3593  -0.1310
 6R3  H4  H  H     0   0.272  -1.2486   1.7512   0.1098
 6R3  H5  H  H     0   0.264  -2.9017  -0.8204  -0.0864
 6R3  H6  H  H     0   0.267  -3.5114   0.9174   0.0091
 6R3  H7  H  HNH2  0   0.379   3.0239  -0.3983  -0.0473
 6R3  H8  H  HNH2  0   0.378   1.8409  -1.5863  -0.0912

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
 6R3  C1  C2  double  1.344  0.020  1.344
 6R3  C4  C5  double  1.331  0.020  1.331
 6R3  C4  C3  single  1.479  0.020  1.479
 6R3  C2  C3  single  1.496  0.020  1.496
 6R3  C2  N6  single  1.374  0.020  1.374
 6R3  C3  O7  double  1.217  0.020  1.217
 6R3  C1  H1  single  0.930  0.020  1.080
 6R3  C1  H2  single  0.930  0.020  1.080
 6R3  C4  H4  single  0.930  0.020  1.080
 6R3  C5  H5  single  0.930  0.020  1.080
 6R3  C5  H6  single  0.930  0.020  1.080
 6R3  N6  H7  single  0.890  0.020  1.040
 6R3  N6  H8  single  0.890  0.020  1.040

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
 6R3  H2  C1  H1  116.31  3.000
 6R3  H2  C1  C2  122.90  3.000
 6R3  H1  C1  C2  120.79  3.000
 6R3  N6  C2  C3  113.81  3.000
 6R3  N6  C2  C1  124.18  3.000
 6R3  C3  C2  C1  122.00  3.000
 6R3  O7  C3  C4  121.28  3.000
 6R3  O7  C3  C2  118.89  3.000
 6R3  C4  C3  C2  119.83  3.000
 6R3  H4  C4  C5  119.24  3.000
 6R3  H4  C4  C3  119.58  3.000
 6R3  C5  C4  C3  121.18  3.000
 6R3  H6  C5  H5  116.96  3.000
 6R3  H6  C5  C4  120.87  3.000
 6R3  H5  C5  C4  122.17  3.000
 6R3  H8  N6  H7  112.78  3.000
 6R3  H8  N6  C2  115.63  3.000
 6R3  H7  N6  C2  115.91  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
 6R3  Var_01  C4  C3  C2  C1    -8.07  30.0  2
 6R3  Var_02  C5  C4  C3  C2   178.92  30.0  1
 6R3  Var_03  H5  C5  C4  C3    -0.52   0.0  2
 6R3  Var_04  H1  C1  C2  C3  -177.67   0.0  2
 6R3  Var_05  H7  N6  C2  C1   -20.19  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
 6R3  plan-1  C2  0.020
 6R3  plan-1  C3  0.020
 6R3  plan-1  C4  0.020
 6R3  plan-1  O7  0.020
 6R3  plan-2  C1  0.020
 6R3  plan-2  C2  0.020
 6R3  plan-2  C3  0.020
 6R3  plan-2  N6  0.020
 6R3  plan-2  H1  0.020
 6R3  plan-2  H2  0.020
 6R3  plan-3  C3  0.020
 6R3  plan-3  C4  0.020
 6R3  plan-3  C5  0.020
 6R3  plan-3  H4  0.020
 6R3  plan-3  H5  0.020
 6R3  plan-3  H6  0.020

