# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 15:56:09 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 4-iodanyl-3~{H}-pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: IC1=CC=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
 HHQ  HHQ  4-iodanyl-3~{H}-pyridin-2-one  ligand  12  8  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HHQ
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
 HHQ  C4  C  CR16  0  -0.271  -0.8949   1.4743   0.0310
 HHQ  C5  C  CR16  0  -0.013  -2.3308   1.6780  -0.0065
 HHQ  N1  N  N     0  -0.424  -3.2425   0.7742  -0.0165
 HHQ  C3  C  CR6   0  -0.132  -0.4444   0.2192   0.0368
 HHQ  C1  C  CR6   0   0.478  -2.8523  -0.5612   0.0155
 HHQ  C2  C  C     0  -0.622  -1.3789  -0.9309   0.0109
 HHQ  I1  I  I     0   0.132   1.6006  -0.2066   0.0748
 HHQ  H1  H  HCR6  0   0.303  -0.2554   2.3445   0.0476
 HHQ  H2  H  HCR6  0   0.297  -2.6690   2.7105  -0.0302
 HHQ  H3  H  H     0   0.332  -1.1883  -1.5478  -0.8741
 HHQ  H4  H  H     0   0.330  -1.1919  -1.5926   0.8625
 HHQ  O1  O  O     0  -0.409  -3.6914  -1.4305   0.0405

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
 HHQ  N1  C5  double  1.284  0.020  1.284
 HHQ  N1  C1  single  1.392  0.020  1.392
 HHQ  O1  C1  double  1.208  0.020  1.208
 HHQ  C5  C4  single  1.451  0.020  1.451
 HHQ  C1  C2  single  1.519  0.020  1.519
 HHQ  C4  C3  double  1.334  0.020  1.334
 HHQ  C2  C3  single  1.482  0.020  1.482
 HHQ  C3  I1  single  2.089  0.020  2.089
 HHQ  C4  H1  single  0.930  0.020  1.080
 HHQ  C5  H2  single  0.930  0.020  1.080
 HHQ  C2  H3  single  0.970  0.020  1.090
 HHQ  C2  H4  single  0.970  0.020  1.090

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
 HHQ  H1  C4  C3  123.93  3.000
 HHQ  H1  C4  C5  118.25  3.000
 HHQ  C3  C4  C5  117.81  3.000
 HHQ  H2  C5  N1  116.60  3.000
 HHQ  H2  C5  C4  116.23  3.000
 HHQ  N1  C5  C4  127.17  3.000
 HHQ  C1  N1  C5  118.44  3.000
 HHQ  I1  C3  C2  117.35  3.000
 HHQ  I1  C3  C4  121.51  3.000
 HHQ  C2  C3  C4  121.15  3.000
 HHQ  C2  C1  O1  119.90  3.000
 HHQ  C2  C1  N1  120.36  3.000
 HHQ  O1  C1  N1  119.74  3.000
 HHQ  H4  C2  H3  104.97  3.000
 HHQ  H4  C2  C1  108.09  3.000
 HHQ  H3  C2  C1  107.95  3.000
 HHQ  H4  C2  C3  110.35  3.000
 HHQ  H3  C2  C3  109.96  3.000
 HHQ  C1  C2  C3  115.00  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
 HHQ  Var_01  C1  C2  C3  C4  -1.55  30.0  1
 HHQ  Var_02  C2  C1  N1  C5  -2.19  30.0  1
 HHQ  Var_03  C2  C3  C4  C5  -0.22  30.0  1
 HHQ  Var_04  C3  C4  C5  N1   1.07  30.0  1
 HHQ  Var_05  C3  C2  C1  N1   2.81  30.0  1

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
 HHQ  plan-1  N1  0.020
 HHQ  plan-1  C1  0.020
 HHQ  plan-1  C2  0.020
 HHQ  plan-1  O1  0.020

