# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:00:23 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC(=O)C=C(OC)C1=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
 KIA  KIA  2,6-dimethoxycyclohexa-2,5-diene-1,4-dione  ligand  20  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KIA
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
 KIA  O2   O  O     0  -0.413  -0.0049  -3.1171   0.0241
 KIA  C4   C  CR6   0   0.432   0.0055  -1.8987   0.0126
 KIA  C5   C  CR16  0  -0.497   1.2699  -1.1603   0.0063
 KIA  C6   C  CR6   0   0.331   1.2892   0.1823  -0.0071
 KIA  O3   O  O2    0  -0.423   2.3466   0.9714  -0.0102
 KIA  C7   C  CH3   0  -0.410   3.6263   0.3624   0.0087
 KIA  C1   C  CR6   0   0.326   0.0180   0.9689  -0.0200
 KIA  O1   O  O     0  -0.323   0.0224   2.1706  -0.0345
 KIA  C3   C  CR16  0  -0.490  -1.2545  -1.1463   0.0060
 KIA  C2   C  CR6   0   0.321  -1.2611   0.1949  -0.0111
 KIA  O4   O  O2    0  -0.415  -2.3139   0.9959  -0.0194
 KIA  C8   C  CH3   0  -0.419  -3.5936   0.3997  -0.0049
 KIA  H5   H  HCR6  0   0.282   2.1704  -1.7594   0.0152
 KIA  H7   H  HCH3  0   0.229   3.7821  -0.2630  -0.8727
 KIA  H7A  H  HCH3  0   0.262   4.3535   1.1677   0.0075
 KIA  H7B  H  HCH3  0   0.229   3.7634  -0.2437   0.9065
 KIA  H3   H  HCR6  0   0.271  -2.1581  -1.7406   0.0220
 KIA  H8   H  HCH3  0   0.222  -3.7486  -0.2366  -0.8803
 KIA  H8A  H  HCH3  0   0.225  -3.7462  -0.1962   0.8985
 KIA  H8B  H  HCH3  0   0.259  -4.3146   1.2119  -0.0221

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
 KIA  C4  O2   double  1.218  0.020  1.218
 KIA  C3  C4   single  1.468  0.020  1.468
 KIA  C4  C5   single  1.464  0.020  1.464
 KIA  C6  C5   double  1.343  0.020  1.343
 KIA  C5  H5   single  0.930  0.020  1.080
 KIA  C1  C6   single  1.495  0.020  1.495
 KIA  C6  O3   single  1.319  0.020  1.319
 KIA  O3  C7   single  1.417  0.020  1.417
 KIA  C7  H7   single  0.970  0.020  1.090
 KIA  C7  H7A  single  0.970  0.020  1.090
 KIA  C7  H7B  single  0.970  0.020  1.090
 KIA  C2  C1   single  1.495  0.020  1.495
 KIA  O1  C1   double  1.202  0.020  1.202
 KIA  C2  C3   double  1.341  0.020  1.341
 KIA  C3  H3   single  0.930  0.020  1.080
 KIA  O4  C2   single  1.323  0.020  1.323
 KIA  C8  O4   single  1.412  0.020  1.412
 KIA  C8  H8   single  0.970  0.020  1.090
 KIA  C8  H8A  single  0.970  0.020  1.090
 KIA  C8  H8B  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
 KIA  C3   C4  C5   118.87  3.000
 KIA  C5   C4  O2   120.77  3.000
 KIA  C3   C4  O2   120.36  3.000
 KIA  H5   C5  C6   122.81  3.000
 KIA  H5   C5  C4   116.07  3.000
 KIA  C6   C5  C4   121.11  3.000
 KIA  C1   C6  O3   111.52  3.000
 KIA  O3   C6  C5   127.56  3.000
 KIA  C1   C6  C5   120.93  3.000
 KIA  C7   O3  C6   117.81  3.000
 KIA  H7B  C7  H7A  109.19  3.000
 KIA  H7B  C7  H7   109.14  3.000
 KIA  H7A  C7  H7   109.18  3.000
 KIA  H7B  C7  O3   111.27  3.000
 KIA  H7A  C7  O3   106.63  3.000
 KIA  H7   C7  O3   111.36  3.000
 KIA  C2   C1  O1   121.39  3.000
 KIA  O1   C1  C6   121.54  3.000
 KIA  C2   C1  C6   117.06  3.000
 KIA  H3   C3  C2   123.06  3.000
 KIA  H3   C3  C4   115.81  3.000
 KIA  C2   C3  C4   121.12  3.000
 KIA  O4   C2  C3   127.54  3.000
 KIA  O4   C2  C1   111.55  3.000
 KIA  C3   C2  C1   120.90  3.000
 KIA  C8   O4  C2   117.75  3.000
 KIA  H8B  C8  H8A  109.15  3.000
 KIA  H8B  C8  H8   109.17  3.000
 KIA  H8A  C8  H8   108.95  3.000
 KIA  H8B  C8  O4   106.61  3.000
 KIA  H8A  C8  O4   111.42  3.000
 KIA  H8   C8  O4   111.47  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
 KIA  Var_01  C1  C6  O3  C7  179.65  30.0  2
 KIA  Var_02  H7  C7  O3  C6   61.25  30.0  3
 KIA  Var_03  H8  C8  O4  C2  -60.54  30.0  3

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
 KIA  plan-1  O2  0.020
 KIA  plan-1  C4  0.020
 KIA  plan-1  C5  0.020
 KIA  plan-1  C6  0.020
 KIA  plan-1  O3  0.020
 KIA  plan-1  C1  0.020
 KIA  plan-1  O1  0.020
 KIA  plan-1  C3  0.020
 KIA  plan-1  C2  0.020
 KIA  plan-1  O4  0.020
 KIA  plan-1  H5  0.020
 KIA  plan-1  H3  0.020

