# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:15:29 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 5-amino-3-phenylisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2C(=O)NC(=Cc12)c3ccccc3
#
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
 5NN  5NN  5-amino-3-phenylisoquinolin-1(2H)-one  ligand  30  18  .  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_5NN
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
 5NN  CAN   C  CR16  0  -0.307  -3.0521  -0.9678  -0.4665
 5NN  CAR   C  CR16  0  -0.238  -4.4247  -0.7781  -0.5277
 5NN  CAQ   C  CR16  0  -0.258  -4.9884   0.4060  -0.0729
 5NN  CAP   C  CR16  0  -0.239  -4.1693   1.4005   0.4467
 5NN  CAO   C  CR16  0  -0.302  -2.7980   1.2123   0.5131
 5NN  CAL   C  CR6   0   0.066  -2.2213   0.0274   0.0526
 5NN  CAI   C  CR6   0   0.385  -0.7631  -0.1556   0.1109
 5NN  CAH   C  CR16  0  -0.476   0.1265   0.8442  -0.0858
 5NN  CAE   C  CR66  0   0.206   1.5324   0.5779  -0.0474
 5NN  CAD   C  CR6   0   0.245   2.4930   1.6100  -0.2218
 5NN  NAM   N  NH2   0  -0.857   2.0868   2.9125  -0.4284
 5NN  CAC   C  CR16  0  -0.321   3.8390   1.2699  -0.2385
 5NN  CAB   C  CR16  0  -0.256   4.2577  -0.0491  -0.0723
 5NN  CAA   C  CR16  0  -0.317   3.3404  -1.0563   0.1316
 5NN  CAF   C  CR66  0  -0.165   1.9789  -0.7417   0.1448
 5NN  CAG   C  CR6   0   0.512   1.0089  -1.8151   0.3691
 5NN  OAK   O  O     0  -0.479   1.3104  -2.9832   0.5788
 5NN  NAJ   N  NR16  0  -0.741  -0.3028  -1.4275   0.3478
 5NN  HAN   H  HCR6  0   0.263  -2.6346  -1.8901  -0.8513
 5NN  HAR   H  HCR6  0   0.264  -5.0525  -1.5577  -0.9388
 5NN  HAQ   H  HCR6  0   0.263  -6.0594   0.5525  -0.1197
 5NN  HAP   H  HCR6  0   0.264  -4.5999   2.3223   0.8147
 5NN  HAO   H  HCR6  0   0.261  -2.1744   1.9840   0.9460
 5NN  HAH   H  HCR6  0   0.265  -0.2453   1.8276  -0.3325
 5NN  HAJ   H  HNR6  0   0.417  -0.9760  -2.1543   0.5526
 5NN  HAM1  H  HNH2  0   0.384   1.2839   3.2157   0.0999
 5NN  HAM2  H  HNH2  0   0.384   2.8258   3.5952  -0.3661
 5NN  HAC   H  HCR6  0   0.264   4.5781   2.0507  -0.3732
 5NN  HAB   H  HCR6  0   0.258   5.3165  -0.2719  -0.0898
 5NN  HAA   H  HCR6  0   0.254   3.6623  -2.0775   0.2798

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
 5NN  CAN  CAR   aromatic  1.387  0.020  1.387
 5NN  CAN  CAL   aromatic  1.396  0.020  1.396
 5NN  CAR  CAQ   aromatic  1.388  0.020  1.388
 5NN  CAQ  CAP   aromatic  1.389  0.020  1.389
 5NN  CAP  CAO   aromatic  1.386  0.020  1.386
 5NN  CAO  CAL   aromatic  1.396  0.020  1.396
 5NN  CAL  CAI   single    1.471  0.020  1.471
 5NN  CAI  CAH   double    1.353  0.020  1.353
 5NN  CAI  NAJ   single    1.373  0.020  1.373
 5NN  CAH  CAE   single    1.431  0.020  1.431
 5NN  CAE  CAD   aromatic  1.421  0.020  1.421
 5NN  CAE  CAF   aromatic  1.406  0.020  1.406
 5NN  CAD  NAM   single    1.380  0.020  1.380
 5NN  CAD  CAC   aromatic  1.388  0.020  1.388
 5NN  CAC  CAB   aromatic  1.394  0.020  1.394
 5NN  CAB  CAA   aromatic  1.378  0.020  1.378
 5NN  CAA  CAF   aromatic  1.397  0.020  1.397
 5NN  CAF  CAG   single    1.464  0.020  1.464
 5NN  CAG  OAK   double    1.224  0.020  1.224
 5NN  CAG  NAJ   single    1.368  0.020  1.368
 5NN  CAN  HAN   single    0.930  0.020  1.080
 5NN  CAR  HAR   single    0.930  0.020  1.080
 5NN  CAQ  HAQ   single    0.930  0.020  1.080
 5NN  CAP  HAP   single    0.930  0.020  1.080
 5NN  CAO  HAO   single    0.930  0.020  1.080
 5NN  CAH  HAH   single    0.930  0.020  1.080
 5NN  NAJ  HAJ   single    0.860  0.020  1.020
 5NN  NAM  HAM1  single    0.890  0.020  1.040
 5NN  NAM  HAM2  single    0.890  0.020  1.040
 5NN  CAC  HAC   single    0.930  0.020  1.080
 5NN  CAB  HAB   single    0.930  0.020  1.080
 5NN  CAA  HAA   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
 5NN  HAN   CAN  CAL   120.64  3.000
 5NN  HAN   CAN  CAR   118.83  3.000
 5NN  CAL   CAN  CAR   120.51  3.000
 5NN  HAR   CAR  CAQ   120.23  3.000
 5NN  HAR   CAR  CAN   119.50  3.000
 5NN  CAQ   CAR  CAN   120.27  3.000
 5NN  HAQ   CAQ  CAP   120.19  3.000
 5NN  HAQ   CAQ  CAR   120.22  3.000
 5NN  CAP   CAQ  CAR   119.59  3.000
 5NN  HAP   CAP  CAO   119.56  3.000
 5NN  HAP   CAP  CAQ   120.16  3.000
 5NN  CAO   CAP  CAQ   120.27  3.000
 5NN  HAO   CAO  CAL   119.94  3.000
 5NN  HAO   CAO  CAP   119.50  3.000
 5NN  CAL   CAO  CAP   120.55  3.000
 5NN  CAI   CAL  CAO   120.14  3.000
 5NN  CAI   CAL  CAN   121.06  3.000
 5NN  CAO   CAL  CAN   118.80  3.000
 5NN  NAJ   CAI  CAH   119.29  3.000
 5NN  NAJ   CAI  CAL   117.02  3.000
 5NN  CAH   CAI  CAL   123.66  3.000
 5NN  HAH   CAH  CAE   120.91  3.000
 5NN  HAH   CAH  CAI   118.68  3.000
 5NN  CAE   CAH  CAI   120.30  3.000
 5NN  CAF   CAE  CAD   118.94  3.000
 5NN  CAF   CAE  CAH   119.34  3.000
 5NN  CAD   CAE  CAH   121.71  3.000
 5NN  CAC   CAD  NAM   120.98  3.000
 5NN  CAC   CAD  CAE   118.62  3.000
 5NN  NAM   CAD  CAE   120.34  3.000
 5NN  HAM2  NAM  HAM1  110.36  3.000
 5NN  HAM2  NAM  CAD   114.47  3.000
 5NN  HAM1  NAM  CAD   116.10  3.000
 5NN  HAC   CAC  CAB   119.46  3.000
 5NN  HAC   CAC  CAD   119.10  3.000
 5NN  CAB   CAC  CAD   121.44  3.000
 5NN  HAB   CAB  CAA   120.22  3.000
 5NN  HAB   CAB  CAC   119.14  3.000
 5NN  CAA   CAB  CAC   120.63  3.000
 5NN  HAA   CAA  CAF   120.10  3.000
 5NN  HAA   CAA  CAB   120.85  3.000
 5NN  CAF   CAA  CAB   119.05  3.000
 5NN  CAG   CAF  CAA   118.81  3.000
 5NN  CAG   CAF  CAE   119.91  3.000
 5NN  CAA   CAF  CAE   121.28  3.000
 5NN  NAJ   CAG  OAK   120.60  3.000
 5NN  NAJ   CAG  CAF   115.16  3.000
 5NN  OAK   CAG  CAF   124.23  3.000
 5NN  HAJ   NAJ  CAG   115.56  3.000
 5NN  HAJ   NAJ  CAI   118.51  3.000
 5NN  CAG   NAJ  CAI   125.91  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
 5NN  CONST_01  CAP   CAQ  CAR  CAN    0.00   0.0  0
 5NN  CONST_02  CAP   CAO  CAL  CAN    0.00   0.0  0
 5NN  CONST_03  CAO   CAL  CAN  CAR    0.00   0.0  0
 5NN  CONST_04  CAO   CAP  CAQ  CAR    0.00   0.0  0
 5NN  CONST_05  CAL   CAN  CAR  CAQ    0.00   0.0  0
 5NN  CONST_06  CAL   CAO  CAP  CAQ    0.00   0.0  0
 5NN  CONST_07  CAB   CAC  CAD  CAE    0.00   0.0  0
 5NN  CONST_08  CAB   CAA  CAF  CAE    0.00   0.0  0
 5NN  CONST_09  CAA   CAF  CAE  CAD    0.00   0.0  0
 5NN  CONST_10  CAA   CAB  CAC  CAD    0.00   0.0  0
 5NN  CONST_11  CAF   CAE  CAD  CAC    0.00   0.0  0
 5NN  CONST_12  CAF   CAA  CAB  CAC    0.00   0.0  0
 5NN  CONST_13  CAI   CAL  CAN  CAR  180.00   0.0  0
 5NN  CONST_14  CAI   CAL  CAO  CAP  180.00   0.0  0
 5NN  CONST_15  CAF   CAG  NAJ  CAI    0.00   0.0  0
 5NN  CONST_16  NAM   CAD  CAE  CAH    0.00   0.0  0
 5NN  CONST_17  CAF   CAE  CAD  NAM  180.00   0.0  0
 5NN  CONST_18  CAB   CAC  CAD  NAM  180.00   0.0  0
 5NN  CONST_19  OAK   CAG  NAJ  CAI  180.00   0.0  0
 5NN  CONST_20  HAQ   CAQ  CAR  CAN  180.00   0.0  0
 5NN  CONST_21  HAO   CAO  CAL  CAN  180.00   0.0  0
 5NN  CONST_22  HAP   CAP  CAQ  CAR  180.00   0.0  0
 5NN  CONST_23  HAN   CAN  CAR  CAQ  180.00   0.0  0
 5NN  CONST_24  HAR   CAR  CAQ  CAP  180.00   0.0  0
 5NN  CONST_25  HAC   CAC  CAD  CAE  180.00   0.0  0
 5NN  CONST_26  HAA   CAA  CAF  CAE  180.00   0.0  0
 5NN  CONST_27  HAB   CAB  CAC  CAD  180.00   0.0  0
 5NN  CONST_28  HAJ   NAJ  CAG  CAF  180.00   0.0  0
 5NN  CONST_30  HAM2  NAM  CAD  CAE  180.00   0.0  0
 5NN  Var_01    CAH   CAI  CAL  CAN  144.16  30.0  2

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
 5NN  plan-1  CAN   0.020
 5NN  plan-1  CAR   0.020
 5NN  plan-1  CAQ   0.020
 5NN  plan-1  CAP   0.020
 5NN  plan-1  CAO   0.020
 5NN  plan-1  CAL   0.020
 5NN  plan-1  CAI   0.020
 5NN  plan-1  HAN   0.020
 5NN  plan-1  HAR   0.020
 5NN  plan-1  HAQ   0.020
 5NN  plan-1  HAP   0.020
 5NN  plan-1  HAO   0.020
 5NN  plan-2  CAL   0.020
 5NN  plan-2  CAI   0.020
 5NN  plan-2  CAH   0.020
 5NN  plan-2  CAE   0.020
 5NN  plan-2  CAD   0.020
 5NN  plan-2  NAM   0.020
 5NN  plan-2  CAC   0.020
 5NN  plan-2  CAB   0.020
 5NN  plan-2  CAA   0.020
 5NN  plan-2  CAF   0.020
 5NN  plan-2  CAG   0.020
 5NN  plan-2  OAK   0.020
 5NN  plan-2  NAJ   0.020
 5NN  plan-2  HAH   0.020
 5NN  plan-2  HAJ   0.020
 5NN  plan-2  HAC   0.020
 5NN  plan-2  HAB   0.020
 5NN  plan-2  HAA   0.020
 5NN  plan-3  CAD   0.020
 5NN  plan-3  NAM   0.020
 5NN  plan-3  HAM1  0.020
 5NN  plan-3  HAM2  0.020

