# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:04:51 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-hydroxyisoquinoline-1,3(2H,4H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON1C(=O)Cc2ccccc2C1=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
 0N7  0N7  2-hydroxyisoquinoline-1,3(2H,4H)-dione  ligand  20  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0N7
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
 0N7  O13  O  O     0  -0.442   0.7558  -2.3345   0.0173
 0N7  C10  C  CR6   0   0.571   0.5519  -1.1358   0.0066
 0N7  N9   N  NR6   0  -0.297   1.6397  -0.2863   0.0151
 0N7  O12  O  OH1   0  -0.532   2.8707  -0.8678   0.0376
 0N7  C8   C  CR6   0   0.571   1.6491   1.0889   0.0111
 0N7  O11  O  O     0  -0.422   2.6889   1.7019   0.0355
 0N7  C7   C  C     0  -0.684   0.3074   1.7574  -0.0323
 0N7  C2   C  CR66  0   0.147  -0.8980   0.8752  -0.0275
 0N7  C3   C  CR66  0  -0.095  -0.7735  -0.5097  -0.0117
 0N7  C4   C  CR16  0  -0.260  -1.9034  -1.3288  -0.0102
 0N7  C5   C  CR16  0  -0.255  -3.1619  -0.7611  -0.0247
 0N7  C6   C  CR16  0  -0.227  -3.2935   0.6248  -0.0416
 0N7  C1   C  CR16  0  -0.285  -2.1710   1.4353  -0.0430
 0N7  H1   H  HOH1  0   0.483   2.6800  -1.8226   0.0448
 0N7  H2   H  H     0   0.321   0.2698   2.4473   0.8150
 0N7  H3   H  H     0   0.323   0.3017   2.3895  -0.9253
 0N7  H4   H  HCR6  0   0.271  -1.7911  -2.4043   0.0032
 0N7  H5   H  HCR6  0   0.271  -4.0397  -1.3927  -0.0235
 0N7  H6   H  HCR6  0   0.272  -4.2780   1.0739  -0.0537
 0N7  H7   H  HCR6  0   0.269  -2.2810   2.5123  -0.0555

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
 0N7  C5   C6   aromatic  1.392  0.020  1.392
 0N7  C5   C4   aromatic  1.381  0.020  1.381
 0N7  C6   C1   aromatic  1.385  0.020  1.385
 0N7  C4   C3   aromatic  1.396  0.020  1.396
 0N7  C1   C2   aromatic  1.391  0.020  1.391
 0N7  C3   C2   aromatic  1.391  0.020  1.391
 0N7  C3   C10  single    1.466  0.020  1.466
 0N7  C2   C7   single    1.494  0.020  1.494
 0N7  O13  C10  double    1.216  0.020  1.216
 0N7  C10  N9   single    1.380  0.020  1.380
 0N7  C7   C8   single    1.500  0.020  1.500
 0N7  N9   C8   single    1.375  0.020  1.375
 0N7  N9   O12  single    1.362  0.020  1.362
 0N7  C8   O11  double    1.207  0.020  1.207
 0N7  O12  H1   single    0.850  0.020  0.980
 0N7  C7   H2   single    0.970  0.020  1.090
 0N7  C7   H3   single    0.970  0.020  1.090
 0N7  C4   H4   single    0.930  0.020  1.080
 0N7  C5   H5   single    0.930  0.020  1.080
 0N7  C6   H6   single    0.930  0.020  1.080
 0N7  C1   H7   single    0.930  0.020  1.080

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
 0N7  C3   C10  N9   116.73  3.000
 0N7  N9   C10  O13  118.33  3.000
 0N7  C3   C10  O13  124.94  3.000
 0N7  C8   N9   O12  114.89  3.000
 0N7  O12  N9   C10  116.73  3.000
 0N7  C8   N9   C10  128.38  3.000
 0N7  H1   O12  N9   103.99  3.000
 0N7  C7   C8   O11  123.01  3.000
 0N7  O11  C8   N9   120.91  3.000
 0N7  C7   C8   N9   116.09  3.000
 0N7  H3   C7   H2   105.54  3.000
 0N7  H3   C7   C2   109.86  3.000
 0N7  H2   C7   C2   110.02  3.000
 0N7  H3   C7   C8   106.61  3.000
 0N7  H2   C7   C8   106.83  3.000
 0N7  C2   C7   C8   117.30  3.000
 0N7  C1   C2   C3   118.89  3.000
 0N7  C3   C2   C7   121.06  3.000
 0N7  C1   C2   C7   120.05  3.000
 0N7  C4   C3   C2   120.80  3.000
 0N7  C2   C3   C10  120.43  3.000
 0N7  C4   C3   C10  118.77  3.000
 0N7  H4   C4   C5   120.24  3.000
 0N7  H4   C4   C3   119.98  3.000
 0N7  C5   C4   C3   119.78  3.000
 0N7  H5   C5   C6   120.31  3.000
 0N7  H5   C5   C4   119.99  3.000
 0N7  C6   C5   C4   119.70  3.000
 0N7  H6   C6   C1   119.65  3.000
 0N7  H6   C6   C5   119.94  3.000
 0N7  C1   C6   C5   120.41  3.000
 0N7  H7   C1   C6   119.99  3.000
 0N7  H7   C1   C2   119.59  3.000
 0N7  C6   C1   C2   120.42  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
 0N7  CONST_01  C5   C6   C1   C2      0.00   0.0  0
 0N7  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 0N7  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 0N7  CONST_04  C6   C1   C2   C3      0.00   0.0  0
 0N7  CONST_05  C1   C6   C5   C4      0.00   0.0  0
 0N7  CONST_06  C1   C2   C3   C4      0.00   0.0  0
 0N7  CONST_07  C3   C10  N9   C8      0.00   0.0  0
 0N7  CONST_08  C8   N9   C10  O13   180.00   0.0  0
 0N7  CONST_09  C3   C10  N9   O12   180.00   0.0  0
 0N7  CONST_10  H4   C4   C3   C10     0.00   0.0  0
 0N7  CONST_11  H7   C1   C2   C7      0.00   0.0  0
 0N7  CONST_12  H6   C6   C1   C2    180.00   0.0  0
 0N7  CONST_13  H5   C5   C4   C3    180.00   0.0  0
 0N7  CONST_14  O12  N9   C10  O13     0.00   0.0  0
 0N7  Var_01    C7   C8   N9   C10    -1.18  30.0  1
 0N7  Var_02    C4   C3   C10  N9   -179.50  30.0  1
 0N7  Var_03    C2   C7   C8   N9      1.69  30.0  1
 0N7  Var_04    C1   C2   C7   C8    178.89  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
 0N7  plan-1  N9   0.020
 0N7  plan-1  C8   0.020
 0N7  plan-1  O11  0.020
 0N7  plan-1  C7   0.020
 0N7  plan-2  C10  0.020
 0N7  plan-2  C7   0.020
 0N7  plan-2  C2   0.020
 0N7  plan-2  C3   0.020
 0N7  plan-2  C4   0.020
 0N7  plan-2  C5   0.020
 0N7  plan-2  C6   0.020
 0N7  plan-2  C1   0.020
 0N7  plan-2  H4   0.020
 0N7  plan-2  H5   0.020
 0N7  plan-2  H6   0.020
 0N7  plan-2  H7   0.020
 0N7  plan-3  O13  0.020
 0N7  plan-3  C10  0.020
 0N7  plan-3  N9   0.020
 0N7  plan-3  O12  0.020
 0N7  plan-3  C8   0.020
 0N7  plan-3  C3   0.020

