# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 03:37:16 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 5-hydroxy-1H-isoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C(=O)NC(=O)c2c1
#
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
 KT7  KT7  5-hydroxy-1H-isoindole-1,3(2H)-dione  ligand  17  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KT7
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
 KT7  C10  C  CR16  0  -0.348  -1.2806   0.9899  -0.0472
 KT7  C02  C  CR5   0   0.512   1.2892   1.3243  -0.0077
 KT7  C04  C  CR5   0   0.517   1.8186  -0.9225   0.0166
 KT7  C05  C  CR56  0  -0.168   0.3452  -0.7983  -0.0172
 KT7  C06  C  CR16  0  -0.173  -0.6370  -1.7669  -0.0342
 KT7  C07  C  CR16  0  -0.301  -1.9596  -1.3442  -0.0725
 KT7  C08  C  CR6   0   0.332  -2.2832   0.0147  -0.0747
 KT7  C11  C  CR56  0  -0.037   0.0223   0.5482  -0.0292
 KT7  N03  N  NR15  0  -0.505   2.2967   0.3761   0.0167
 KT7  O01  O  O     0  -0.476   1.4394   2.5189  -0.0082
 KT7  O09  O  OH1   0  -0.678  -3.5910   0.3586  -0.0533
 KT7  O12  O  O     0  -0.453   2.4846  -1.9292   0.0581
 KT7  H1   H  HCR6  0   0.280  -1.5265   2.0448  -0.0402
 KT7  H2   H  HCR6  0   0.280  -0.3933  -2.8211  -0.0298
 KT7  H3   H  HCR6  0   0.287  -2.7615  -2.0705  -0.0959
 KT7  H4   H  HNR5  0   0.453   3.2799   0.6103   0.0355
 KT7  H5   H  HOH1  0   0.477  -3.7526   1.1156  -0.6285

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
 KT7  O01  C02  double    1.204  0.020  1.204
 KT7  N03  C02  single    1.384  0.020  1.384
 KT7  N03  C04  single    1.384  0.020  1.384
 KT7  C02  C11  single    1.486  0.020  1.486
 KT7  O12  C04  double    1.208  0.020  1.208
 KT7  C04  C05  single    1.479  0.020  1.479
 KT7  C11  C05  aromatic  1.385  0.020  1.385
 KT7  C11  C10  aromatic  1.376  0.020  1.376
 KT7  C05  C06  aromatic  1.380  0.020  1.380
 KT7  C10  C08  aromatic  1.399  0.020  1.399
 KT7  C06  C07  aromatic  1.389  0.020  1.389
 KT7  C08  C07  aromatic  1.397  0.020  1.397
 KT7  C08  O09  single    1.352  0.020  1.352
 KT7  C10  H1   single    0.930  0.020  1.080
 KT7  C06  H2   single    0.930  0.020  1.080
 KT7  C07  H3   single    0.930  0.020  1.080
 KT7  N03  H4   single    0.860  0.020  1.020
 KT7  O09  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
 KT7  H1   C10  C11  121.84  3.000
 KT7  H1   C10  C08  121.09  3.000
 KT7  C11  C10  C08  117.07  3.000
 KT7  O01  C02  N03  126.09  3.000
 KT7  N03  C02  C11  105.26  3.000
 KT7  O01  C02  C11  128.66  3.000
 KT7  O12  C04  N03  126.28  3.000
 KT7  O12  C04  C05  128.33  3.000
 KT7  N03  C04  C05  105.39  3.000
 KT7  C11  C05  C06  121.11  3.000
 KT7  C06  C05  C04  130.58  3.000
 KT7  C11  C05  C04  108.31  3.000
 KT7  H2   C06  C07  120.74  3.000
 KT7  H2   C06  C05  121.58  3.000
 KT7  C07  C06  C05  117.68  3.000
 KT7  H3   C07  C08  118.76  3.000
 KT7  H3   C07  C06  120.13  3.000
 KT7  C08  C07  C06  121.11  3.000
 KT7  O09  C08  C07  118.13  3.000
 KT7  O09  C08  C10  121.03  3.000
 KT7  C07  C08  C10  120.80  3.000
 KT7  C05  C11  C02  108.00  3.000
 KT7  C05  C11  C10  122.21  3.000
 KT7  C02  C11  C10  129.78  3.000
 KT7  H4   N03  C04  123.60  3.000
 KT7  H4   N03  C02  123.35  3.000
 KT7  C04  N03  C02  113.05  3.000
 KT7  H5   O09  C08  110.62  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
 KT7  CONST_01  C06  C05  C11  C10    0.00  0.0  0
 KT7  CONST_02  C06  C07  C08  C10    0.00  0.0  0
 KT7  CONST_03  C08  C10  C11  C05    0.00  0.0  0
 KT7  CONST_04  C08  C07  C06  C05    0.00  0.0  0
 KT7  CONST_05  C11  C05  C06  C07    0.00  0.0  0
 KT7  CONST_06  C11  C10  C08  C07    0.00  0.0  0
 KT7  CONST_07  C11  C02  N03  C04    0.00  0.0  0
 KT7  CONST_08  O09  C08  C07  C06  180.00  0.0  0
 KT7  CONST_09  O09  C08  C10  C11  180.00  0.0  0
 KT7  CONST_10  O01  C02  N03  C04  180.00  0.0  0
 KT7  CONST_11  H3   C07  C08  C10  180.00  0.0  0
 KT7  CONST_12  H1   C10  C11  C02    0.00  0.0  0
 KT7  CONST_13  H2   C06  C05  C04    0.00  0.0  0
 KT7  CONST_14  H4   N03  C02  C11  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
 KT7  plan-1  C10  0.020
 KT7  plan-1  C02  0.020
 KT7  plan-1  C04  0.020
 KT7  plan-1  C05  0.020
 KT7  plan-1  C06  0.020
 KT7  plan-1  C07  0.020
 KT7  plan-1  C08  0.020
 KT7  plan-1  C11  0.020
 KT7  plan-1  N03  0.020
 KT7  plan-1  O01  0.020
 KT7  plan-1  O09  0.020
 KT7  plan-1  O12  0.020
 KT7  plan-1  H1   0.020
 KT7  plan-1  H2   0.020
 KT7  plan-1  H3   0.020
 KT7  plan-1  H4   0.020

