# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 19:39:51 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: isoquinolin-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc2cnccc12
#
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
 5SG  5SG  'isoquinolin-5-ol         '  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 PERFECT
;

data_comp_5SG
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
 5SG  CAD  C  CR16  0  -0.386   2.2744  -0.2799  -0.1359
 5SG  CAB  C  CR16  0  -0.249   1.8517  -1.6231  -0.0907
 5SG  CAE  C  CR16  0  -0.335   0.5237  -1.9439  -0.0405
 5SG  CAJ  C  CR66  0   0.011  -0.4345  -0.9070  -0.0339
 5SG  CAG  C  CR16  0  -0.094  -1.8250  -1.1681   0.0187
 5SG  NAH  N  N     0  -0.403  -2.7467  -0.2448   0.0282
 5SG  CAC  C  CR16  0  -0.084  -2.3487   1.0464  -0.0148
 5SG  CAF  C  CR16  0  -0.349  -1.0391   1.4349  -0.0676
 5SG  CAK  C  CR66  0   0.097  -0.0305   0.4472  -0.0785
 5SG  CAI  C  CR6   0   0.327   1.3595   0.7440  -0.1307
 5SG  OAA  O  OH1   0  -0.616   1.6939   2.0438  -0.1722
 5SG  H1   H  HCR6  0   0.277   3.3353  -0.0609  -0.1749
 5SG  H2   H  HCR6  0   0.267   2.6015  -2.4028  -0.0961
 5SG  H3   H  HCR6  0   0.257   0.1990  -2.9760  -0.0050
 5SG  H4   H  HCR6  0   0.266  -2.1595  -2.2016   0.0545
 5SG  H5   H  HCR6  0   0.264  -3.1380   1.7883  -0.0049
 5SG  H6   H  HCR6  0   0.269  -0.7955   2.4875  -0.1009
 5SG  H7   H  HOH1  0   0.481   2.6522   2.1476  -0.1990

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
 5SG  OAA  CAI  single    1.343  0.020  1.343
 5SG  CAI  CAD  aromatic  1.373  0.020  1.373
 5SG  CAI  CAK  aromatic  1.422  0.020  1.422
 5SG  CAD  CAB  aromatic  1.409  0.020  1.409
 5SG  CAF  CAK  aromatic  1.412  0.020  1.412
 5SG  CAF  CAC  aromatic  1.367  0.020  1.367
 5SG  CAK  CAJ  aromatic  1.414  0.020  1.414
 5SG  CAC  NAH  aromatic  1.352  0.020  1.352
 5SG  CAB  CAE  aromatic  1.367  0.020  1.367
 5SG  CAJ  CAE  aromatic  1.412  0.020  1.412
 5SG  CAJ  CAG  aromatic  1.416  0.020  1.416
 5SG  NAH  CAG  aromatic  1.305  0.020  1.305
 5SG  CAD  H1   single    0.930  0.020  1.080
 5SG  CAB  H2   single    0.930  0.020  1.080
 5SG  CAE  H3   single    0.930  0.020  1.080
 5SG  CAG  H4   single    0.930  0.020  1.080
 5SG  CAC  H5   single    0.930  0.020  1.080
 5SG  CAF  H6   single    0.930  0.020  1.080
 5SG  OAA  H7   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
 5SG  H1   CAD  CAI  120.11  3.000
 5SG  H1   CAD  CAB  119.17  3.000
 5SG  CAI  CAD  CAB  120.72  3.000
 5SG  H2   CAB  CAE  120.29  3.000
 5SG  H2   CAB  CAD  118.62  3.000
 5SG  CAE  CAB  CAD  121.08  3.000
 5SG  H3   CAE  CAJ  119.78  3.000
 5SG  H3   CAE  CAB  121.08  3.000
 5SG  CAJ  CAE  CAB  119.15  3.000
 5SG  CAK  CAJ  CAG  117.29  3.000
 5SG  CAG  CAJ  CAE  122.09  3.000
 5SG  CAK  CAJ  CAE  120.62  3.000
 5SG  H4   CAG  NAH  117.08  3.000
 5SG  H4   CAG  CAJ  118.62  3.000
 5SG  NAH  CAG  CAJ  124.30  3.000
 5SG  CAC  NAH  CAG  117.89  3.000
 5SG  H5   CAC  CAF  120.25  3.000
 5SG  H5   CAC  NAH  116.06  3.000
 5SG  CAF  CAC  NAH  123.69  3.000
 5SG  H6   CAF  CAK  121.33  3.000
 5SG  H6   CAF  CAC  119.60  3.000
 5SG  CAK  CAF  CAC  119.07  3.000
 5SG  CAI  CAK  CAF  123.54  3.000
 5SG  CAF  CAK  CAJ  117.75  3.000
 5SG  CAI  CAK  CAJ  118.70  3.000
 5SG  OAA  CAI  CAK  116.52  3.000
 5SG  CAK  CAI  CAD  119.72  3.000
 5SG  OAA  CAI  CAD  123.76  3.000
 5SG  H7   OAA  CAI  110.64  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
 5SG  CONST_01  CAF  CAK  CAI  CAD  180.00  0.0  0
 5SG  CONST_02  CAJ  CAK  CAI  CAD    0.00  0.0  0
 5SG  CONST_03  CAJ  CAE  CAB  CAD    0.00  0.0  0
 5SG  CONST_04  CAK  CAI  CAD  CAB    0.00  0.0  0
 5SG  CONST_05  CAK  CAJ  CAE  CAB    0.00  0.0  0
 5SG  CONST_06  CAG  CAJ  CAE  CAB  180.00  0.0  0
 5SG  CONST_07  CAI  CAD  CAB  CAE    0.00  0.0  0
 5SG  CONST_08  CAI  CAK  CAJ  CAE    0.00  0.0  0
 5SG  CONST_09  CAF  CAK  CAJ  CAE  180.00  0.0  0
 5SG  CONST_10  NAH  CAG  CAJ  CAE  180.00  0.0  0
 5SG  CONST_11  CAC  CAF  CAK  CAJ    0.00  0.0  0
 5SG  CONST_12  CAC  NAH  CAG  CAJ    0.00  0.0  0
 5SG  CONST_13  CAI  CAK  CAJ  CAG  180.00  0.0  0
 5SG  CONST_14  CAF  CAK  CAJ  CAG    0.00  0.0  0
 5SG  CONST_15  CAF  CAC  NAH  CAG    0.00  0.0  0
 5SG  CONST_16  CAK  CAF  CAC  NAH    0.00  0.0  0
 5SG  CONST_17  CAK  CAJ  CAG  NAH    0.00  0.0  0
 5SG  CONST_18  CAI  CAK  CAF  CAC  180.00  0.0  0
 5SG  CONST_19  OAA  CAI  CAD  CAB  180.00  0.0  0
 5SG  CONST_20  OAA  CAI  CAK  CAJ  180.00  0.0  0
 5SG  CONST_21  OAA  CAI  CAK  CAF    0.00  0.0  0
 5SG  CONST_22  H3   CAE  CAB  CAD  180.00  0.0  0
 5SG  CONST_23  H1   CAD  CAB  CAE  180.00  0.0  0
 5SG  CONST_24  H4   CAG  CAJ  CAE    0.00  0.0  0
 5SG  CONST_25  H6   CAF  CAK  CAJ  180.00  0.0  0
 5SG  CONST_26  H2   CAB  CAE  CAJ  180.00  0.0  0
 5SG  CONST_27  H5   CAC  NAH  CAG  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
 5SG  plan-1  CAD  0.020
 5SG  plan-1  CAB  0.020
 5SG  plan-1  CAE  0.020
 5SG  plan-1  CAJ  0.020
 5SG  plan-1  CAG  0.020
 5SG  plan-1  NAH  0.020
 5SG  plan-1  CAC  0.020
 5SG  plan-1  CAF  0.020
 5SG  plan-1  CAK  0.020
 5SG  plan-1  CAI  0.020
 5SG  plan-1  OAA  0.020
 5SG  plan-1  H1   0.020
 5SG  plan-1  H2   0.020
 5SG  plan-1  H3   0.020
 5SG  plan-1  H4   0.020
 5SG  plan-1  H5   0.020
 5SG  plan-1  H6   0.020

