# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:29:14 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 5-amino-4-methylisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CNC(=O)c2cccc(N)c12
#
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
 G1O  G1O  5-amino-4-methylisoquinolin-1(2H)-one  ligand  23  13  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G1O
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
 G1O  CAA   C  CR16  0  -0.307   0.3271  -2.1034   0.0373
 G1O  CAB   C  CR16  0  -0.254  -0.9663  -2.5666   0.0956
 G1O  CAC   C  CR16  0  -0.325  -2.0221  -1.6660   0.0775
 G1O  CAD   C  CR6   0   0.225  -1.8223  -0.2896   0.0194
 G1O  CAE   C  CR66  0   0.182  -0.4896   0.2198  -0.0004
 G1O  CAF   C  CR66  0  -0.189   0.5641  -0.7275  -0.0118
 G1O  CAG   C  CR6   0   0.531   1.9711  -0.3125  -0.0672
 G1O  CAH   C  CR6   0  -0.038  -0.1447   1.6335   0.0083
 G1O  CAI   C  CR16  0  -0.035   1.1641   1.9585  -0.0301
 G1O  NAJ   N  NR16  0  -0.674   2.1653   1.0310  -0.0816
 G1O  OAK   O  O     0  -0.490   2.9179  -1.0925  -0.0982
 G1O  NAL   N  NH2   0  -0.860  -2.9396   0.5253   0.0446
 G1O  CAM   C  CH3   0  -0.775  -1.1232   2.7746   0.0886
 G1O  HAA   H  HCR6  0   0.254   1.1606  -2.7905   0.0314
 G1O  HAB   H  HCR6  0   0.257  -1.1685  -3.6287   0.1391
 G1O  HAC   H  HCR6  0   0.263  -3.0396  -2.0394   0.0994
 G1O  HAI   H  HCR6  0   0.295   1.5005   2.9853  -0.0176
 G1O  HNAJ  H  HNR6  0   0.417   3.1206   1.3585  -0.1142
 G1O  HNAL  H  HNH2  0   0.382  -3.8032   0.0280  -0.1094
 G1O  HNAA  H  HNH2  0   0.387  -2.9118   1.3530  -0.5247
 G1O  HAM   H  HCH3  0   0.254  -1.8150   2.6737   0.9231
 G1O  HAMA  H  HCH3  0   0.260  -0.5834   3.7105   0.2262
 G1O  HAMB  H  HCH3  0   0.241  -1.7095   2.8927  -0.8256

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
 G1O  CAA  CAB   aromatic  1.375  0.020  1.375
 G1O  CAA  CAF   aromatic  1.397  0.020  1.397
 G1O  CAB  CAC   aromatic  1.388  0.020  1.388
 G1O  CAC  CAD   aromatic  1.392  0.020  1.392
 G1O  CAD  CAE   aromatic  1.427  0.020  1.427
 G1O  CAD  NAL   single    1.383  0.020  1.383
 G1O  CAE  CAF   aromatic  1.417  0.020  1.417
 G1O  CAE  CAH   single    1.455  0.020  1.455
 G1O  CAF  CAG   single    1.468  0.020  1.468
 G1O  CAG  NAJ   single    1.358  0.020  1.358
 G1O  CAG  OAK   double    1.227  0.020  1.227
 G1O  CAH  CAI   double    1.349  0.020  1.349
 G1O  CAH  CAM   single    1.505  0.020  1.505
 G1O  CAI  NAJ   single    1.366  0.020  1.366
 G1O  CAA  HAA   single    0.930  0.020  1.080
 G1O  CAB  HAB   single    0.930  0.020  1.080
 G1O  CAC  HAC   single    0.930  0.020  1.080
 G1O  CAI  HAI   single    0.930  0.020  1.080
 G1O  NAJ  HNAJ  single    0.860  0.020  1.020
 G1O  NAL  HNAL  single    0.890  0.020  1.040
 G1O  NAL  HNAA  single    0.890  0.020  1.040
 G1O  CAM  HAM   single    0.970  0.020  1.090
 G1O  CAM  HAMA  single    0.970  0.020  1.090
 G1O  CAM  HAMB  single    0.970  0.020  1.090

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
 G1O  HAA   CAA  CAF   119.70  3.000
 G1O  HAA   CAA  CAB   120.78  3.000
 G1O  CAF   CAA  CAB   119.52  3.000
 G1O  HAB   CAB  CAC   119.69  3.000
 G1O  HAB   CAB  CAA   120.54  3.000
 G1O  CAC   CAB  CAA   119.76  3.000
 G1O  HAC   CAC  CAD   118.43  3.000
 G1O  HAC   CAC  CAB   119.36  3.000
 G1O  CAD   CAC  CAB   122.21  3.000
 G1O  NAL   CAD  CAE   122.98  3.000
 G1O  NAL   CAD  CAC   117.76  3.000
 G1O  CAE   CAD  CAC   119.19  3.000
 G1O  CAH   CAE  CAF   118.25  3.000
 G1O  CAH   CAE  CAD   124.62  3.000
 G1O  CAF   CAE  CAD   117.13  3.000
 G1O  CAG   CAF  CAE   121.61  3.000
 G1O  CAG   CAF  CAA   116.25  3.000
 G1O  CAE   CAF  CAA   122.14  3.000
 G1O  OAK   CAG  NAJ   121.23  3.000
 G1O  OAK   CAG  CAF   124.11  3.000
 G1O  NAJ   CAG  CAF   114.66  3.000
 G1O  CAM   CAH  CAI   116.71  3.000
 G1O  CAM   CAH  CAE   125.64  3.000
 G1O  CAI   CAH  CAE   117.63  3.000
 G1O  HAI   CAI  NAJ   114.68  3.000
 G1O  HAI   CAI  CAH   122.05  3.000
 G1O  NAJ   CAI  CAH   123.27  3.000
 G1O  HNAJ  NAJ  CAI   118.31  3.000
 G1O  HNAJ  NAJ  CAG   117.15  3.000
 G1O  CAI   NAJ  CAG   124.53  3.000
 G1O  HNAA  NAL  HNAL  110.08  3.000
 G1O  HNAA  NAL  CAD   116.91  3.000
 G1O  HNAL  NAL  CAD   113.48  3.000
 G1O  HAMB  CAM  HAMA  106.18  3.000
 G1O  HAMB  CAM  HAM   108.09  3.000
 G1O  HAMA  CAM  HAM   107.32  3.000
 G1O  HAMB  CAM  CAH   112.72  3.000
 G1O  HAMA  CAM  CAH   109.63  3.000
 G1O  HAM   CAM  CAH   112.57  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
 G1O  CONST_01  CAD   CAC  CAB  CAA    0.00   0.0  0
 G1O  CONST_02  CAD   CAE  CAF  CAA    0.00   0.0  0
 G1O  CONST_03  CAE   CAF  CAA  CAB    0.00   0.0  0
 G1O  CONST_04  CAE   CAD  CAC  CAB    0.00   0.0  0
 G1O  CONST_05  CAF   CAA  CAB  CAC    0.00   0.0  0
 G1O  CONST_06  CAF   CAE  CAD  CAC    0.00   0.0  0
 G1O  CONST_07  CAI   NAJ  CAG  CAF    0.00   0.0  0
 G1O  CONST_08  NAL   CAD  CAC  CAB  180.00   0.0  0
 G1O  CONST_09  NAL   CAD  CAE  CAF  180.00   0.0  0
 G1O  CONST_10  NAL   CAD  CAE  CAH    0.00   0.0  0
 G1O  CONST_11  OAK   CAG  NAJ  CAI  180.00   0.0  0
 G1O  CONST_12  HAC   CAC  CAB  CAA  180.00   0.0  0
 G1O  CONST_13  HAA   CAA  CAB  CAC  180.00   0.0  0
 G1O  CONST_14  HAB   CAB  CAC  CAD  180.00   0.0  0
 G1O  CONST_15  HNAJ  NAJ  CAG  CAF  180.00   0.0  0
 G1O  CONST_16  HNAL  NAL  CAD  CAC    0.00   0.0  0
 G1O  Var_01    HAM   CAM  CAH  CAE   52.23  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
 G1O  plan-1  CAA   0.020
 G1O  plan-1  CAB   0.020
 G1O  plan-1  CAC   0.020
 G1O  plan-1  CAD   0.020
 G1O  plan-1  CAE   0.020
 G1O  plan-1  CAF   0.020
 G1O  plan-1  CAG   0.020
 G1O  plan-1  CAH   0.020
 G1O  plan-1  CAI   0.020
 G1O  plan-1  NAJ   0.020
 G1O  plan-1  OAK   0.020
 G1O  plan-1  NAL   0.020
 G1O  plan-1  CAM   0.020
 G1O  plan-1  HAA   0.020
 G1O  plan-1  HAB   0.020
 G1O  plan-1  HAC   0.020
 G1O  plan-1  HAI   0.020
 G1O  plan-1  HNAJ  0.020
 G1O  plan-2  CAD   0.020
 G1O  plan-2  NAL   0.020
 G1O  plan-2  HNAL  0.020
 G1O  plan-2  HNAA  0.020

