# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:48:41 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 5-amino-3-ethylisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=Cc2c(N)cccc2C(=O)N1
#
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
 NGJ  NGJ  5-amino-3-ethylisoquinolin-1(2H)-one  ligand  26  14  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NGJ
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
 NGJ  CAL   C  CH2   0  -0.516   3.1643   0.9865  -0.4029
 NGJ  CAI   C  CR6   0   0.407   1.7765   0.4400  -0.2897
 NGJ  CAH   C  CR16  0  -0.487   0.6634   1.2007  -0.2359
 NGJ  CAE   C  CR66  0   0.202  -0.6250   0.5893  -0.0871
 NGJ  CAD   C  CR6   0   0.244  -1.8205   1.3559  -0.0516
 NGJ  NAM   N  NH2   0  -0.857  -1.7704   2.7333  -0.1504
 NGJ  CAC   C  CR16  0  -0.322  -3.0282   0.6999   0.1421
 NGJ  CAB   C  CR16  0  -0.259  -3.0881  -0.6856   0.2885
 NGJ  CAA   C  CR16  0  -0.318  -1.9422  -1.4461   0.2260
 NGJ  CAF   C  CR66  0  -0.173  -0.7117  -0.8087   0.0360
 NGJ  CAG   C  CR6   0   0.513   0.5011  -1.6260  -0.0364
 NGJ  OAK   O  O     0  -0.483   0.5130  -2.8491   0.0365
 NGJ  NAJ   N  NR16  0  -0.720   1.6631  -0.9247  -0.2040
 NGJ  CAN   C  CH3   0  -0.662   3.9935   0.7752   0.8637
 NGJ  HAL1  H  HCH2  0   0.259   3.6695   0.5198  -1.2537
 NGJ  HAL2  H  HCH2  0   0.262   3.0957   2.0513  -0.6249
 NGJ  HAN1  H  HCH3  0   0.227   4.1217  -0.2819   1.0982
 NGJ  HAN2  H  HCH3  0   0.244   4.9870   1.2040   0.7371
 NGJ  HAN3  H  HCH3  0   0.234   3.5249   1.2555   1.7224
 NGJ  HAH   H  HCR6  0   0.257   0.7755   2.2739  -0.2818
 NGJ  HAJ   H  HNR6  0   0.412   2.5048  -1.4820  -0.2705
 NGJ  HAM1  H  HNH2  0   0.384  -1.0742   3.1045  -0.7775
 NGJ  HAM2  H  HNH2  0   0.382  -2.6632   3.1677  -0.3253
 NGJ  HAC   H  HCR6  0   0.262  -3.9430   1.2806   0.1722
 NGJ  HAB   H  HCR6  0   0.256  -4.0490  -1.1602   0.4393
 NGJ  HAA   H  HCR6  0   0.252  -1.9863  -2.5218   0.3201

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
 NGJ  CAL  CAI   single    1.496  0.020  1.496
 NGJ  CAL  CAN   single    1.529  0.020  1.529
 NGJ  CAI  CAH   double    1.349  0.020  1.349
 NGJ  CAI  NAJ   single    1.372  0.020  1.372
 NGJ  CAH  CAE   single    1.434  0.020  1.434
 NGJ  CAE  CAD   aromatic  1.421  0.020  1.421
 NGJ  CAE  CAF   aromatic  1.406  0.020  1.406
 NGJ  CAD  NAM   single    1.382  0.020  1.382
 NGJ  CAD  CAC   aromatic  1.388  0.020  1.388
 NGJ  CAC  CAB   aromatic  1.395  0.020  1.395
 NGJ  CAB  CAA   aromatic  1.377  0.020  1.377
 NGJ  CAA  CAF   aromatic  1.399  0.020  1.399
 NGJ  CAF  CAG   single    1.464  0.020  1.464
 NGJ  CAG  OAK   double    1.225  0.020  1.225
 NGJ  CAG  NAJ   single    1.368  0.020  1.368
 NGJ  CAL  HAL1  single    0.970  0.020  1.090
 NGJ  CAL  HAL2  single    0.970  0.020  1.090
 NGJ  CAN  HAN1  single    0.970  0.020  1.090
 NGJ  CAN  HAN2  single    0.970  0.020  1.090
 NGJ  CAN  HAN3  single    0.970  0.020  1.090
 NGJ  CAH  HAH   single    0.930  0.020  1.080
 NGJ  NAJ  HAJ   single    0.860  0.020  1.020
 NGJ  NAM  HAM1  single    0.890  0.020  1.040
 NGJ  NAM  HAM2  single    0.890  0.020  1.040
 NGJ  CAC  HAC   single    0.930  0.020  1.080
 NGJ  CAB  HAB   single    0.930  0.020  1.080
 NGJ  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
 NGJ  HAL2  CAL  HAL1  106.70  3.000
 NGJ  HAL2  CAL  CAN   109.76  3.000
 NGJ  HAL1  CAL  CAN   109.57  3.000
 NGJ  HAL2  CAL  CAI   108.30  3.000
 NGJ  HAL1  CAL  CAI   109.35  3.000
 NGJ  CAN   CAL  CAI   112.96  3.000
 NGJ  NAJ   CAI  CAH   119.35  3.000
 NGJ  NAJ   CAI  CAL   116.41  3.000
 NGJ  CAH   CAI  CAL   124.22  3.000
 NGJ  HAH   CAH  CAE   121.42  3.000
 NGJ  HAH   CAH  CAI   118.23  3.000
 NGJ  CAE   CAH  CAI   120.33  3.000
 NGJ  CAF   CAE  CAD   118.84  3.000
 NGJ  CAF   CAE  CAH   119.24  3.000
 NGJ  CAD   CAE  CAH   121.91  3.000
 NGJ  CAC   CAD  NAM   120.84  3.000
 NGJ  CAC   CAD  CAE   118.73  3.000
 NGJ  NAM   CAD  CAE   120.37  3.000
 NGJ  HAM2  NAM  HAM1  110.18  3.000
 NGJ  HAM2  NAM  CAD   114.19  3.000
 NGJ  HAM1  NAM  CAD   115.89  3.000
 NGJ  HAC   CAC  CAB   119.54  3.000
 NGJ  HAC   CAC  CAD   119.02  3.000
 NGJ  CAB   CAC  CAD   121.44  3.000
 NGJ  HAB   CAB  CAA   120.21  3.000
 NGJ  HAB   CAB  CAC   119.24  3.000
 NGJ  CAA   CAB  CAC   120.55  3.000
 NGJ  HAA   CAA  CAF   120.08  3.000
 NGJ  HAA   CAA  CAB   120.79  3.000
 NGJ  CAF   CAA  CAB   119.13  3.000
 NGJ  CAG   CAF  CAA   118.75  3.000
 NGJ  CAG   CAF  CAE   119.97  3.000
 NGJ  CAA   CAF  CAE   121.28  3.000
 NGJ  NAJ   CAG  OAK   120.72  3.000
 NGJ  NAJ   CAG  CAF   115.06  3.000
 NGJ  OAK   CAG  CAF   124.22  3.000
 NGJ  HAJ   NAJ  CAG   115.62  3.000
 NGJ  HAJ   NAJ  CAI   118.36  3.000
 NGJ  CAG   NAJ  CAI   126.01  3.000
 NGJ  HAN3  CAN  HAN2  108.07  3.000
 NGJ  HAN3  CAN  HAN1  107.97  3.000
 NGJ  HAN2  CAN  HAN1  107.42  3.000
 NGJ  HAN3  CAN  CAL   111.02  3.000
 NGJ  HAN2  CAN  CAL   110.12  3.000
 NGJ  HAN1  CAN  CAL   112.09  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
 NGJ  CONST_01  CAB   CAC  CAD  CAE    0.00   0.0  0
 NGJ  CONST_02  CAB   CAA  CAF  CAE    0.00   0.0  0
 NGJ  CONST_03  CAA   CAF  CAE  CAD    0.00   0.0  0
 NGJ  CONST_04  CAA   CAB  CAC  CAD    0.00   0.0  0
 NGJ  CONST_05  CAF   CAE  CAD  CAC    0.00   0.0  0
 NGJ  CONST_06  CAF   CAA  CAB  CAC    0.00   0.0  0
 NGJ  CONST_07  CAF   CAG  NAJ  CAI    0.00   0.0  0
 NGJ  CONST_08  NAM   CAD  CAE  CAH    0.00   0.0  0
 NGJ  CONST_09  CAF   CAE  CAD  NAM  180.00   0.0  0
 NGJ  CONST_10  CAB   CAC  CAD  NAM  180.00   0.0  0
 NGJ  CONST_11  OAK   CAG  NAJ  CAI  180.00   0.0  0
 NGJ  CONST_12  HAC   CAC  CAD  CAE  180.00   0.0  0
 NGJ  CONST_13  HAA   CAA  CAF  CAE  180.00   0.0  0
 NGJ  CONST_14  HAB   CAB  CAC  CAD  180.00   0.0  0
 NGJ  CONST_15  HAJ   NAJ  CAG  CAF  180.00   0.0  0
 NGJ  CONST_17  HAM2  NAM  CAD  CAE  180.00   0.0  0
 NGJ  Var_01    CAN   CAL  CAI  CAH  111.02  30.0  3
 NGJ  Var_02    HAN1  CAN  CAL  CAI   61.43  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
 NGJ  plan-1  CAL   0.020
 NGJ  plan-1  CAI   0.020
 NGJ  plan-1  CAH   0.020
 NGJ  plan-1  CAE   0.020
 NGJ  plan-1  CAD   0.020
 NGJ  plan-1  NAM   0.020
 NGJ  plan-1  CAC   0.020
 NGJ  plan-1  CAB   0.020
 NGJ  plan-1  CAA   0.020
 NGJ  plan-1  CAF   0.020
 NGJ  plan-1  CAG   0.020
 NGJ  plan-1  OAK   0.020
 NGJ  plan-1  NAJ   0.020
 NGJ  plan-1  HAH   0.020
 NGJ  plan-1  HAJ   0.020
 NGJ  plan-1  HAC   0.020
 NGJ  plan-1  HAB   0.020
 NGJ  plan-1  HAA   0.020
 NGJ  plan-2  CAD   0.020
 NGJ  plan-2  NAM   0.020
 NGJ  plan-2  HAM1  0.020
 NGJ  plan-2  HAM2  0.020

