# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:52:37 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: isoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=Cc2ccccc12
#
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
 4YS  4YS  'isoquinolin-1(2H)-one    '  ligand  18  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4YS
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
 4YS  CAE  C  CR16  0  -0.317   1.7511  -1.3037  -0.0135
 4YS  CAB  C  CR16  0  -0.235   2.7374  -0.3433  -0.0200
 4YS  CAC  C  CR16  0  -0.262   2.4050   1.0164  -0.0126
 4YS  CAF  C  CR16  0  -0.271   1.0820   1.3986   0.0011
 4YS  CAK  C  CR66  0  -0.157   0.0678   0.4344   0.0081
 4YS  CAJ  C  CR66  0   0.232   0.3958  -0.9349   0.0009
 4YS  CAG  C  CR16  0  -0.446  -0.6573  -1.9072   0.0082
 4YS  CAD  C  CR16  0   0.036  -1.9340  -1.4853   0.0217
 4YS  NAH  N  NR16  0  -0.679  -2.2434  -0.1541   0.0292
 4YS  CAI  C  CR6   0   0.532  -1.3317   0.8668   0.0239
 4YS  OAA  O  O     0  -0.481  -1.6927   2.0371   0.0317
 4YS  H1   H  HCR6  0   0.260   2.0121  -2.3548  -0.0192
 4YS  H2   H  HCR6  0   0.265   3.7781  -0.6404  -0.0310
 4YS  H3   H  HCR6  0   0.263   3.1864   1.7640  -0.0175
 4YS  H4   H  HCR6  0   0.262   0.8196   2.4482   0.0069
 4YS  H5   H  HCR6  0   0.269  -0.4343  -2.9643   0.0019
 4YS  H6   H  HCR6  0   0.308  -2.7785  -2.1579   0.0265
 4YS  H7   H  HNR6  0   0.420  -3.2191   0.1090   0.0395

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
 4YS  OAA  CAI  double    1.225  0.020  1.225
 4YS  CAI  NAH  single    1.369  0.020  1.369
 4YS  CAI  CAK  single    1.465  0.020  1.465
 4YS  NAH  CAD  single    1.367  0.020  1.367
 4YS  CAF  CAK  aromatic  1.399  0.020  1.399
 4YS  CAF  CAC  aromatic  1.377  0.020  1.377
 4YS  CAK  CAJ  aromatic  1.408  0.020  1.408
 4YS  CAC  CAB  aromatic  1.400  0.020  1.400
 4YS  CAD  CAG  double    1.345  0.020  1.345
 4YS  CAJ  CAG  single    1.433  0.020  1.433
 4YS  CAJ  CAE  aromatic  1.405  0.020  1.405
 4YS  CAB  CAE  aromatic  1.377  0.020  1.377
 4YS  CAE  H1   single    0.930  0.020  1.080
 4YS  CAB  H2   single    0.930  0.020  1.080
 4YS  CAC  H3   single    0.930  0.020  1.080
 4YS  CAF  H4   single    0.930  0.020  1.080
 4YS  CAG  H5   single    0.930  0.020  1.080
 4YS  CAD  H6   single    0.930  0.020  1.080
 4YS  NAH  H7   single    0.860  0.020  1.020

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
 4YS  H1   CAE  CAJ  119.17  3.000
 4YS  H1   CAE  CAB  120.29  3.000
 4YS  CAJ  CAE  CAB  120.54  3.000
 4YS  H2   CAB  CAC  119.67  3.000
 4YS  H2   CAB  CAE  119.83  3.000
 4YS  CAC  CAB  CAE  120.50  3.000
 4YS  H3   CAC  CAF  120.15  3.000
 4YS  H3   CAC  CAB  120.00  3.000
 4YS  CAF  CAC  CAB  119.85  3.000
 4YS  H4   CAF  CAK  119.52  3.000
 4YS  H4   CAF  CAC  120.15  3.000
 4YS  CAK  CAF  CAC  120.33  3.000
 4YS  CAI  CAK  CAJ  120.64  3.000
 4YS  CAJ  CAK  CAF  120.08  3.000
 4YS  CAI  CAK  CAF  119.28  3.000
 4YS  CAG  CAJ  CAK  119.24  3.000
 4YS  CAG  CAJ  CAE  122.07  3.000
 4YS  CAK  CAJ  CAE  118.70  3.000
 4YS  H5   CAG  CAD  120.20  3.000
 4YS  H5   CAG  CAJ  120.80  3.000
 4YS  CAD  CAG  CAJ  119.00  3.000
 4YS  H6   CAD  NAH  115.45  3.000
 4YS  H6   CAD  CAG  123.18  3.000
 4YS  NAH  CAD  CAG  121.37  3.000
 4YS  H7   NAH  CAI  116.67  3.000
 4YS  H7   NAH  CAD  118.18  3.000
 4YS  CAI  NAH  CAD  125.15  3.000
 4YS  OAA  CAI  NAH  121.09  3.000
 4YS  NAH  CAI  CAK  114.59  3.000
 4YS  OAA  CAI  CAK  124.31  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
 4YS  CONST_01  CAF  CAK  CAJ  CAE    0.00  0.0  0
 4YS  CONST_02  CAF  CAC  CAB  CAE    0.00  0.0  0
 4YS  CONST_03  CAK  CAF  CAC  CAB    0.00  0.0  0
 4YS  CONST_04  CAK  CAJ  CAE  CAB    0.00  0.0  0
 4YS  CONST_05  CAJ  CAK  CAF  CAC    0.00  0.0  0
 4YS  CONST_06  CAJ  CAE  CAB  CAC    0.00  0.0  0
 4YS  CONST_07  CAD  NAH  CAI  CAK    0.00  0.0  0
 4YS  CONST_08  OAA  CAI  NAH  CAD  180.00  0.0  0
 4YS  CONST_09  H3   CAC  CAB  CAE  180.00  0.0  0
 4YS  CONST_10  H4   CAF  CAC  CAB  180.00  0.0  0
 4YS  CONST_11  H1   CAE  CAB  CAC  180.00  0.0  0
 4YS  CONST_12  H2   CAB  CAC  CAF  180.00  0.0  0
 4YS  CONST_13  H7   NAH  CAI  CAK  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
 4YS  plan-1  CAE  0.020
 4YS  plan-1  CAB  0.020
 4YS  plan-1  CAC  0.020
 4YS  plan-1  CAF  0.020
 4YS  plan-1  CAK  0.020
 4YS  plan-1  CAJ  0.020
 4YS  plan-1  CAG  0.020
 4YS  plan-1  CAD  0.020
 4YS  plan-1  NAH  0.020
 4YS  plan-1  CAI  0.020
 4YS  plan-1  OAA  0.020
 4YS  plan-1  H1   0.020
 4YS  plan-1  H2   0.020
 4YS  plan-1  H3   0.020
 4YS  plan-1  H4   0.020
 4YS  plan-1  H5   0.020
 4YS  plan-1  H6   0.020
 4YS  plan-1  H7   0.020

