# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 06:06:45 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C2=Cc3c(N)cccc3C(=O)N2
#
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
 5WW  5WW  5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one  ligand  34  20  .  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_5WW
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
 5WW  CAT   C  CH3   0  -0.438   6.2845   1.0973   0.1884
 5WW  OAR   O  O2    0  -0.466   5.5553  -0.0164  -0.2924
 5WW  CAP   C  CR6   0   0.383   4.2180  -0.0077  -0.1792
 5WW  CAQ   C  CR16  0  -0.328   3.5467  -1.1337  -0.6624
 5WW  CAM   C  CR16  0  -0.288   2.1712  -1.2126  -0.5851
 5WW  CAO   C  CR16  0  -0.368   3.4802   1.0335   0.3820
 5WW  CAN   C  CR16  0  -0.289   2.0988   0.9397   0.4541
 5WW  CAL   C  CR6   0   0.039   1.4173  -0.1746  -0.0273
 5WW  CAI   C  CR6   0   0.388  -0.0476  -0.2452   0.0480
 5WW  CAH   C  CR16  0  -0.482  -0.8627   0.8242  -0.1046
 5WW  CAE   C  CR66  0   0.213  -2.2832   0.6697  -0.0223
 5WW  CAD   C  CR6   0   0.241  -3.1687   1.7707  -0.1796
 5WW  NAS   N  NH2   0  -0.859  -2.6788   3.0441  -0.3849
 5WW  CAC   C  CR16  0  -0.323  -4.5342   1.5488  -0.0609
 5WW  CAB   C  CR16  0  -0.258  -5.0463   0.2788   0.1988
 5WW  CAA   C  CR16  0  -0.318  -4.2037  -0.8022   0.3330
 5WW  CAF   C  CR66  0  -0.168  -2.8245  -0.6062   0.2195
 5WW  CAG   C  CR6   0   0.509  -1.9359  -1.7593   0.3724
 5WW  OAK   O  O     0  -0.480  -2.3208  -2.9022   0.5871
 5WW  NAJ   N  NR16  0  -0.741  -0.6003  -1.4821   0.2742
 5WW  HAT1  H  HCH3  0   0.262   7.3324   0.8891  -0.0112
 5WW  HAT2  H  HCH3  0   0.231   6.0053   2.0200  -0.3263
 5WW  HAT3  H  HCH3  0   0.232   6.1515   1.2366   1.2641
 5WW  HAQ   H  HCR6  0   0.270   4.1119  -1.9435  -1.1062
 5WW  HAO   H  HCR6  0   0.286   3.9600   1.9161   0.7811
 5WW  HAM   H  HCR6  0   0.264   1.6850  -2.0909  -0.9918
 5WW  HAN   H  HCR6  0   0.265   1.5496   1.7495   0.9164
 5WW  HAH   H  HCR6  0   0.261  -0.4159   1.7861  -0.3074
 5WW  HAJ   H  HNR6  0   0.416   0.0200  -2.2644   0.4362
 5WW  HAS1  H  HNH2  0   0.386  -1.8432   3.1186  -0.9428
 5WW  HAS2  H  HNH2  0   0.383  -3.3695   3.7107  -0.6926
 5WW  HAC   H  HCR6  0   0.264  -5.2148   2.3841  -0.1772
 5WW  HAB   H  HCR6  0   0.257  -6.1173   0.1484   0.2823
 5WW  HAA   H  HCR6  0   0.253  -4.5954  -1.7908   0.5257

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
 5WW  CAT  OAR   single    1.415  0.020  1.415
 5WW  OAR  CAP   single    1.342  0.020  1.342
 5WW  CAP  CAQ   aromatic  1.397  0.020  1.397
 5WW  CAP  CAO   aromatic  1.394  0.020  1.394
 5WW  CAQ  CAM   aromatic  1.380  0.020  1.380
 5WW  CAM  CAL   aromatic  1.399  0.020  1.399
 5WW  CAO  CAN   aromatic  1.386  0.020  1.386
 5WW  CAN  CAL   aromatic  1.392  0.020  1.392
 5WW  CAL  CAI   single    1.468  0.020  1.468
 5WW  CAI  CAH   double    1.353  0.020  1.353
 5WW  CAI  NAJ   single    1.373  0.020  1.373
 5WW  CAH  CAE   single    1.431  0.020  1.431
 5WW  CAE  CAD   aromatic  1.422  0.020  1.422
 5WW  CAE  CAF   aromatic  1.407  0.020  1.407
 5WW  CAD  NAS   single    1.380  0.020  1.380
 5WW  CAD  CAC   aromatic  1.388  0.020  1.388
 5WW  CAC  CAB   aromatic  1.394  0.020  1.394
 5WW  CAB  CAA   aromatic  1.377  0.020  1.377
 5WW  CAA  CAF   aromatic  1.398  0.020  1.398
 5WW  CAF  CAG   single    1.464  0.020  1.464
 5WW  CAG  OAK   double    1.225  0.020  1.225
 5WW  CAG  NAJ   single    1.368  0.020  1.368
 5WW  CAT  HAT1  single    0.970  0.020  1.090
 5WW  CAT  HAT2  single    0.970  0.020  1.090
 5WW  CAT  HAT3  single    0.970  0.020  1.090
 5WW  CAQ  HAQ   single    0.930  0.020  1.080
 5WW  CAO  HAO   single    0.930  0.020  1.080
 5WW  CAM  HAM   single    0.930  0.020  1.080
 5WW  CAN  HAN   single    0.930  0.020  1.080
 5WW  CAH  HAH   single    0.930  0.020  1.080
 5WW  NAJ  HAJ   single    0.860  0.020  1.020
 5WW  NAS  HAS1  single    0.890  0.020  1.040
 5WW  NAS  HAS2  single    0.890  0.020  1.040
 5WW  CAC  HAC   single    0.930  0.020  1.080
 5WW  CAB  HAB   single    0.930  0.020  1.080
 5WW  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
 5WW  HAT3  CAT  HAT2  108.96  3.000
 5WW  HAT3  CAT  HAT1  108.81  3.000
 5WW  HAT2  CAT  HAT1  108.76  3.000
 5WW  HAT3  CAT  OAR   111.84  3.000
 5WW  HAT2  CAT  OAR   111.89  3.000
 5WW  HAT1  CAT  OAR   106.48  3.000
 5WW  CAP   OAR  CAT   118.66  3.000
 5WW  CAO   CAP  CAQ   119.13  3.000
 5WW  CAO   CAP  OAR   124.48  3.000
 5WW  CAQ   CAP  OAR   116.39  3.000
 5WW  HAQ   CAQ  CAM   120.04  3.000
 5WW  HAQ   CAQ  CAP   119.58  3.000
 5WW  CAM   CAQ  CAP   120.38  3.000
 5WW  HAM   CAM  CAL   120.63  3.000
 5WW  HAM   CAM  CAQ   118.21  3.000
 5WW  CAL   CAM  CAQ   121.14  3.000
 5WW  HAO   CAO  CAN   118.58  3.000
 5WW  HAO   CAO  CAP   121.57  3.000
 5WW  CAN   CAO  CAP   119.85  3.000
 5WW  HAN   CAN  CAL   119.89  3.000
 5WW  HAN   CAN  CAO   118.50  3.000
 5WW  CAL   CAN  CAO   121.60  3.000
 5WW  CAI   CAL  CAN   120.60  3.000
 5WW  CAI   CAL  CAM   121.49  3.000
 5WW  CAN   CAL  CAM   117.90  3.000
 5WW  NAJ   CAI  CAH   119.20  3.000
 5WW  NAJ   CAI  CAL   116.95  3.000
 5WW  CAH   CAI  CAL   123.85  3.000
 5WW  HAH   CAH  CAE   121.17  3.000
 5WW  HAH   CAH  CAI   118.42  3.000
 5WW  CAE   CAH  CAI   120.40  3.000
 5WW  CAF   CAE  CAD   118.80  3.000
 5WW  CAF   CAE  CAH   119.31  3.000
 5WW  CAD   CAE  CAH   121.89  3.000
 5WW  CAC   CAD  NAS   120.63  3.000
 5WW  CAC   CAD  CAE   118.64  3.000
 5WW  NAS   CAD  CAE   120.67  3.000
 5WW  HAS2  NAS  HAS1  110.51  3.000
 5WW  HAS2  NAS  CAD   114.35  3.000
 5WW  HAS1  NAS  CAD   116.43  3.000
 5WW  HAC   CAC  CAB   119.44  3.000
 5WW  HAC   CAC  CAD   119.03  3.000
 5WW  CAB   CAC  CAD   121.53  3.000
 5WW  HAB   CAB  CAA   120.23  3.000
 5WW  HAB   CAB  CAC   119.20  3.000
 5WW  CAA   CAB  CAC   120.57  3.000
 5WW  HAA   CAA  CAF   120.03  3.000
 5WW  HAA   CAA  CAB   120.90  3.000
 5WW  CAF   CAA  CAB   119.06  3.000
 5WW  CAG   CAF  CAA   118.69  3.000
 5WW  CAG   CAF  CAE   119.92  3.000
 5WW  CAA   CAF  CAE   121.39  3.000
 5WW  NAJ   CAG  OAK   120.56  3.000
 5WW  NAJ   CAG  CAF   115.20  3.000
 5WW  OAK   CAG  CAF   124.23  3.000
 5WW  HAJ   NAJ  CAG   115.51  3.000
 5WW  HAJ   NAJ  CAI   118.43  3.000
 5WW  CAG   NAJ  CAI   125.97  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
 5WW  CONST_01  CAL   CAM  CAQ  CAP     0.00   0.0  0
 5WW  CONST_02  CAL   CAN  CAO  CAP     0.00   0.0  0
 5WW  CONST_03  CAN   CAO  CAP  CAQ     0.00   0.0  0
 5WW  CONST_04  CAN   CAL  CAM  CAQ     0.00   0.0  0
 5WW  CONST_05  CAO   CAP  CAQ  CAM     0.00   0.0  0
 5WW  CONST_06  CAO   CAN  CAL  CAM     0.00   0.0  0
 5WW  CONST_07  CAB   CAC  CAD  CAE     0.00   0.0  0
 5WW  CONST_08  CAB   CAA  CAF  CAE     0.00   0.0  0
 5WW  CONST_09  CAA   CAF  CAE  CAD     0.00   0.0  0
 5WW  CONST_10  CAA   CAB  CAC  CAD     0.00   0.0  0
 5WW  CONST_11  CAF   CAE  CAD  CAC     0.00   0.0  0
 5WW  CONST_12  CAF   CAA  CAB  CAC     0.00   0.0  0
 5WW  CONST_13  CAI   CAL  CAM  CAQ   180.00   0.0  0
 5WW  CONST_14  CAI   CAL  CAN  CAO   180.00   0.0  0
 5WW  CONST_15  CAF   CAG  NAJ  CAI     0.00   0.0  0
 5WW  CONST_16  CAM   CAQ  CAP  OAR   180.00   0.0  0
 5WW  CONST_17  CAN   CAO  CAP  OAR   180.00   0.0  0
 5WW  CONST_18  NAS   CAD  CAE  CAH     0.00   0.0  0
 5WW  CONST_19  CAF   CAE  CAD  NAS   180.00   0.0  0
 5WW  CONST_20  CAB   CAC  CAD  NAS   180.00   0.0  0
 5WW  CONST_21  OAK   CAG  NAJ  CAI   180.00   0.0  0
 5WW  CONST_22  HAM   CAM  CAQ  CAP   180.00   0.0  0
 5WW  CONST_23  HAN   CAN  CAO  CAP   180.00   0.0  0
 5WW  CONST_24  HAO   CAO  CAP  CAQ   180.00   0.0  0
 5WW  CONST_25  HAQ   CAQ  CAP  CAO   180.00   0.0  0
 5WW  CONST_26  HAC   CAC  CAD  CAE   180.00   0.0  0
 5WW  CONST_27  HAA   CAA  CAF  CAE   180.00   0.0  0
 5WW  CONST_28  HAB   CAB  CAC  CAD   180.00   0.0  0
 5WW  CONST_29  HAJ   NAJ  CAG  CAF   180.00   0.0  0
 5WW  CONST_31  HAS2  NAS  CAD  CAE   180.00   0.0  0
 5WW  Var_01    CAH   CAI  CAL  CAM  -144.29  30.0  2
 5WW  Var_02    CAQ   CAP  OAR  CAT  -179.66  30.0  2
 5WW  Var_03    HAT1  CAT  OAR  CAP  -179.35  30.0  3

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
 5WW  plan-1  OAR   0.020
 5WW  plan-1  CAP   0.020
 5WW  plan-1  CAQ   0.020
 5WW  plan-1  CAM   0.020
 5WW  plan-1  CAO   0.020
 5WW  plan-1  CAN   0.020
 5WW  plan-1  CAL   0.020
 5WW  plan-1  CAI   0.020
 5WW  plan-1  HAQ   0.020
 5WW  plan-1  HAO   0.020
 5WW  plan-1  HAM   0.020
 5WW  plan-1  HAN   0.020
 5WW  plan-2  CAL   0.020
 5WW  plan-2  CAI   0.020
 5WW  plan-2  CAH   0.020
 5WW  plan-2  CAE   0.020
 5WW  plan-2  CAD   0.020
 5WW  plan-2  NAS   0.020
 5WW  plan-2  CAC   0.020
 5WW  plan-2  CAB   0.020
 5WW  plan-2  CAA   0.020
 5WW  plan-2  CAF   0.020
 5WW  plan-2  CAG   0.020
 5WW  plan-2  OAK   0.020
 5WW  plan-2  NAJ   0.020
 5WW  plan-2  HAH   0.020
 5WW  plan-2  HAJ   0.020
 5WW  plan-2  HAC   0.020
 5WW  plan-2  HAB   0.020
 5WW  plan-2  HAA   0.020
 5WW  plan-3  CAD   0.020
 5WW  plan-3  NAS   0.020
 5WW  plan-3  HAS1  0.020
 5WW  plan-3  HAS2  0.020

