# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:13:34 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1H-indole-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2ccccc2C1=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
 ISN  ISN  '1H-indole-2,3-dione      '  ligand  16  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ISN
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
 ISN  C1   C  CR56  0  -0.075  -0.5536  -0.0015   0.3347
 ISN  C2   C  CR16  0  -0.273  -1.3739   0.0072   1.4513
 ISN  C3   C  CR16  0  -0.267  -0.7784   0.0293   2.7044
 ISN  C4   C  CR16  0  -0.234   0.6108   0.0428   2.8164
 ISN  C5   C  CR16  0  -0.297   1.4442   0.0362   1.7000
 ISN  N1   N  NR15  0  -0.761   1.4452   0.0055  -0.7941
 ISN  C6   C  CR56  0   0.413   0.8390   0.0157   0.4603
 ISN  C7   C  CR5   0   0.244  -0.8543  -0.0225  -1.0887
 ISN  C10  C  CR5   0   0.456   0.5300  -0.0163  -1.7940
 ISN  O8   O  O     0  -0.339  -1.9016  -0.0403  -1.6791
 ISN  O11  O  O     0  -0.401   0.7156  -0.0276  -2.9844
 ISN  H2   H  HCR6  0   0.277  -2.4504  -0.0041   1.3445
 ISN  H3   H  HCR6  0   0.271  -1.3900   0.0356   3.5957
 ISN  H4   H  HCR6  0   0.279   1.0607   0.0580   3.8005
 ISN  H5   H  HCR6  0   0.283   2.5202   0.0478   1.8081
 ISN  H1   H  HNR5  0   0.426   2.4440  -0.0041  -0.9395

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
 ISN  C1   C2   aromatic  1.386  0.020  1.386
 ISN  C1   C6   aromatic  1.398  0.020  1.398
 ISN  C1   C7   single    1.455  0.020  1.455
 ISN  C2   C3   aromatic  1.388  0.020  1.388
 ISN  C2   H2   single    0.930  0.020  1.080
 ISN  C3   C4   aromatic  1.394  0.020  1.394
 ISN  C3   H3   single    0.930  0.020  1.080
 ISN  C4   C5   aromatic  1.393  0.020  1.393
 ISN  C4   H4   single    0.930  0.020  1.080
 ISN  C5   C6   aromatic  1.380  0.020  1.380
 ISN  C5   H5   single    0.930  0.020  1.080
 ISN  N1   C6   single    1.393  0.020  1.393
 ISN  N1   C10  single    1.356  0.020  1.356
 ISN  N1   H1   single    0.860  0.020  1.020
 ISN  C7   C10  single    1.554  0.020  1.554
 ISN  C7   O8   double    1.202  0.020  1.202
 ISN  C10  O11  double    1.205  0.020  1.205

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
 ISN  C7   C1   C6   107.09  3.000
 ISN  C7   C1   C2   131.77  3.000
 ISN  C6   C1   C2   121.14  3.000
 ISN  H2   C2   C3   121.09  3.000
 ISN  H2   C2   C1   120.63  3.000
 ISN  C3   C2   C1   118.28  3.000
 ISN  H3   C3   C4   119.84  3.000
 ISN  H3   C3   C2   120.12  3.000
 ISN  C4   C3   C2   120.03  3.000
 ISN  H4   C4   C5   118.69  3.000
 ISN  H4   C4   C3   119.18  3.000
 ISN  C5   C4   C3   122.13  3.000
 ISN  H5   C5   C6   121.76  3.000
 ISN  H5   C5   C4   121.00  3.000
 ISN  C6   C5   C4   117.24  3.000
 ISN  H1   N1   C10  124.17  3.000
 ISN  H1   N1   C6   124.07  3.000
 ISN  C10  N1   C6   111.74  3.000
 ISN  N1   C6   C5   128.19  3.000
 ISN  N1   C6   C1   110.63  3.000
 ISN  C5   C6   C1   121.18  3.000
 ISN  O8   C7   C10  123.58  3.000
 ISN  O8   C7   C1   131.35  3.000
 ISN  C10  C7   C1   105.07  3.000
 ISN  O11  C10  C7   125.86  3.000
 ISN  O11  C10  N1   128.67  3.000
 ISN  C7   C10  N1   105.47  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
 ISN  CONST_01  C4   C3   C2   C1    0.00  0.0  0
 ISN  CONST_02  C4   C5   C6   C1    0.00  0.0  0
 ISN  CONST_03  C5   C6   C1   C2    0.00  0.0  0
 ISN  CONST_04  C5   C4   C3   C2    0.00  0.0  0
 ISN  CONST_05  C6   C1   C2   C3    0.00  0.0  0
 ISN  CONST_06  C6   C5   C4   C3    0.00  0.0  0
 ISN  CONST_07  C7   C10  N1   C6    0.00  0.0  0
 ISN  CONST_08  O11  C10  N1   C6  180.00  0.0  0
 ISN  CONST_09  H3   C3   C2   C1  180.00  0.0  0
 ISN  CONST_10  H5   C5   C6   C1  180.00  0.0  0
 ISN  CONST_11  H4   C4   C3   C2  180.00  0.0  0
 ISN  CONST_12  H2   C2   C3   C4  180.00  0.0  0
 ISN  CONST_13  H1   N1   C10  C7  180.00  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
 ISN  plan-1  C1   0.020
 ISN  plan-1  C2   0.020
 ISN  plan-1  C3   0.020
 ISN  plan-1  C4   0.020
 ISN  plan-1  C5   0.020
 ISN  plan-1  N1   0.020
 ISN  plan-1  C6   0.020
 ISN  plan-1  C7   0.020
 ISN  plan-1  C10  0.020
 ISN  plan-1  O8   0.020
 ISN  plan-1  O11  0.020
 ISN  plan-1  H2   0.020
 ISN  plan-1  H3   0.020
 ISN  plan-1  H4   0.020
 ISN  plan-1  H5   0.020
 ISN  plan-1  H1   0.020

