# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 16:47:44 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-oxidanylisoindole-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON1C(=O)c2ccccc2C1=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
 J66  J66  "2-oxidanylisoindole-1,3-dione"
  ligand  17  12  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J66
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
 J66  C02  C  CR5   0   0.562  25.9748  -17.8978  41.4002
 J66  C05  C  CR5   0   0.562  25.5638  -17.4669  43.6565
 J66  C06  C  CR56  0  -0.048  25.4149  -16.2026  42.8996
 J66  C07  C  CR16  0  -0.289  25.0953  -14.9402  43.3478
 J66  C08  C  CR16  0  -0.238  25.0278  -13.9230  42.3965
 J66  C09  C  CR16  0  -0.238  25.2741  -14.1790  41.0520
 J66  C10  C  CR16  0  -0.289  25.5960  -15.4614  40.6091
 J66  C11  C  CR56  0  -0.049  25.6602  -16.4585  41.5571
 J66  N03  N  NR5   0  -0.309  25.8682  -18.4130  42.6858
 J66  O01  O  O     0  -0.373  26.2574  -18.5227  40.4144
 J66  O04  O  OH1   0  -0.524  26.1978  -19.6817  42.9890
 J66  O12  O  O     0  -0.373  25.4542  -17.6786  44.8334
 J66  H1   H  HCR6  0   0.279  24.9044  -14.7412  44.3940
 J66  H2   H  HCR6  0   0.280  24.7810  -12.9172  42.7087
 J66  H3   H  HCR6  0   0.280  25.2155  -13.3681  40.3384
 J66  H4   H  HCR6  0   0.279  25.7877  -15.6595  39.5629
 J66  H5   H  HOH1  0   0.490  25.3823  -20.2032  42.9415

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
 J66  O01  C02  double    1.201  0.020  1.201
 J66  C10  C09  aromatic  1.394  0.020  1.394
 J66  C10  C11  aromatic  1.377  0.020  1.377
 J66  C09  C08  aromatic  1.391  0.020  1.391
 J66  C02  C11  single    1.482  0.020  1.482
 J66  C02  N03  single    1.389  0.020  1.389
 J66  C11  C06  aromatic  1.388  0.020  1.388
 J66  C08  C07  aromatic  1.394  0.020  1.394
 J66  N03  O04  single    1.345  0.020  1.345
 J66  N03  C05  single    1.389  0.020  1.389
 J66  C06  C07  aromatic  1.377  0.020  1.377
 J66  C06  C05  single    1.481  0.020  1.481
 J66  C05  O12  double    1.201  0.020  1.201
 J66  C07  H1   single    0.930  0.020  1.080
 J66  C08  H2   single    0.930  0.020  1.080
 J66  C09  H3   single    0.930  0.020  1.080
 J66  C10  H4   single    0.930  0.020  1.080
 J66  O04  H5   single    0.850  0.020  0.980

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
 J66  O01  C02  N03  125.78  3.000
 J66  N03  C02  C11  104.24  3.000
 J66  O01  C02  C11  129.97  3.000
 J66  O12  C05  N03  125.78  3.000
 J66  O12  C05  C06  129.96  3.000
 J66  N03  C05  C06  104.26  3.000
 J66  C11  C06  C07  121.64  3.000
 J66  C07  C06  C05  129.75  3.000
 J66  C11  C06  C05  108.61  3.000
 J66  H1   C07  C08  121.13  3.000
 J66  H1   C07  C06  121.62  3.000
 J66  C08  C07  C06  117.25  3.000
 J66  H2   C08  C09  119.38  3.000
 J66  H2   C08  C07  119.51  3.000
 J66  C09  C08  C07  121.12  3.000
 J66  H3   C09  C10  119.50  3.000
 J66  H3   C09  C08  119.35  3.000
 J66  C10  C09  C08  121.15  3.000
 J66  H4   C10  C11  121.65  3.000
 J66  H4   C10  C09  121.09  3.000
 J66  C11  C10  C09  117.25  3.000
 J66  C10  C11  C06  121.59  3.000
 J66  C06  C11  C02  108.60  3.000
 J66  C10  C11  C02  129.81  3.000
 J66  O04  N03  C05  122.58  3.000
 J66  C05  N03  C02  114.26  3.000
 J66  O04  N03  C02  122.65  3.000
 J66  H5   O04  N03  106.88  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
 J66  CONST_01  C09  C10  C11  C06    0.00  0.0  0
 J66  CONST_02  C09  C08  C07  C06    0.00  0.0  0
 J66  CONST_03  C10  C09  C08  C07    0.00  0.0  0
 J66  CONST_04  C10  C11  C06  C07    0.00  0.0  0
 J66  CONST_05  C11  C10  C09  C08    0.00  0.0  0
 J66  CONST_06  C11  C06  C07  C08    0.00  0.0  0
 J66  CONST_07  C11  C02  N03  C05    0.00  0.0  0
 J66  CONST_08  O01  C02  N03  C05  180.00  0.0  0
 J66  CONST_09  O04  N03  C02  C11  180.00  0.0  0
 J66  CONST_10  H4   C10  C11  C02    0.00  0.0  0
 J66  CONST_11  H1   C07  C06  C05    0.00  0.0  0
 J66  CONST_12  H4   C10  C11  C06  180.00  0.0  0
 J66  CONST_13  H2   C08  C07  C06  180.00  0.0  0
 J66  CONST_14  H3   C09  C08  C07  180.00  0.0  0
 J66  CONST_15  H4   C10  C09  C08  180.00  0.0  0
 J66  CONST_16  H1   C07  C08  C09  180.00  0.0  0
 J66  CONST_17  H2   C08  C09  C10  180.00  0.0  0
 J66  CONST_18  H3   C09  C10  C11  180.00  0.0  0
 J66  CONST_19  H1   C07  C06  C11  180.00  0.0  0
 J66  CONST_20  O04  N03  C02  O01    0.00  0.0  0

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
 J66  plan-1  C02  0.020
 J66  plan-1  C05  0.020
 J66  plan-1  C06  0.020
 J66  plan-1  C07  0.020
 J66  plan-1  C08  0.020
 J66  plan-1  C09  0.020
 J66  plan-1  C10  0.020
 J66  plan-1  C11  0.020
 J66  plan-1  N03  0.020
 J66  plan-1  O01  0.020
 J66  plan-1  O04  0.020
 J66  plan-1  O12  0.020
 J66  plan-1  H1   0.020
 J66  plan-1  H2   0.020
 J66  plan-1  H3   0.020
 J66  plan-1  H4   0.020

