# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:43:58 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 5-amino-3-pentylisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC1=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
 R4E  R4E  5-amino-3-pentylisoquinolin-1(2H)-one  ligand  35  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R4E
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
 R4E  CAA   C  CR16  0  -0.319  -3.4285   0.9853  -0.6054
 R4E  CAB   C  CR16  0  -0.259  -4.3754  -0.0139  -0.6186
 R4E  CAC   C  CR16  0  -0.324  -4.0376  -1.3155  -0.2505
 R4E  CAD   C  CR6   0   0.244  -2.7496  -1.6448   0.1494
 R4E  CAE   C  CR66  0   0.206  -1.7642  -0.6216   0.1864
 R4E  CAF   C  CR66  0  -0.173  -2.1237   0.6807  -0.2042
 R4E  CAG   C  CR6   0   0.511  -1.1258   1.7522  -0.1871
 R4E  CAH   C  CR16  0  -0.497  -0.4199  -0.8773   0.6137
 R4E  CAI   C  CR6   0   0.419   0.4937   0.1160   0.6245
 R4E  NAJ   N  NR16  0  -0.722   0.1217   1.3759   0.2286
 R4E  OAK   O  O     0  -0.483  -1.3549   2.9119  -0.5100
 R4E  CAL   C  CH2   0  -0.517   1.9238  -0.0657   1.0179
 R4E  NAM   N  NH2   0  -0.859  -2.4455  -2.9272   0.5610
 R4E  CAN   C  CH2   0  -0.421   2.8969   0.0986  -0.1531
 R4E  CAO   C  CH2   0  -0.411   4.3326  -0.2078   0.2513
 R4E  CAP   C  CH2   0  -0.420   5.3228  -0.0457  -0.8953
 R4E  CAQ   C  CH3   0  -0.663   6.7498  -0.3919  -0.4945
 R4E  HAA   H  HCR6  0   0.252  -3.6839   1.9937  -0.8985
 R4E  HAB   H  HCR6  0   0.256  -5.3905   0.2026  -0.9246
 R4E  HAC   H  HCR6  0   0.262  -4.7947  -2.0903  -0.2783
 R4E  HAH   H  HCR6  0   0.257  -0.1074  -1.8586   0.9396
 R4E  HNAJ  H  HNR6  0   0.412   0.8156   2.1114   0.2554
 R4E  HAL   H  HCH2  0   0.257   2.1824   0.6452   1.8096
 R4E  HALA  H  HCH2  0   0.259   2.0351  -1.0639   1.4441
 R4E  HNAM  H  HNH2  0   0.382  -3.1273  -3.6213   0.2972
 R4E  HNAA  H  HNH2  0   0.385  -1.5144  -3.2538   0.3565
 R4E  HAN   H  HCH2  0   0.229   2.5943  -0.5669  -0.9670
 R4E  HANA  H  HCH2  0   0.221   2.8415   1.1172  -0.5500
 R4E  HAO   H  HCH2  0   0.214   4.6270   0.4440   1.0812
 R4E  HAOA  H  HCH2  0   0.214   4.3876  -1.2318   0.6361
 R4E  HAP   H  HCH2  0   0.213   5.0125  -0.6783  -1.7327
 R4E  HAPA  H  HCH2  0   0.213   5.2843   0.9838  -1.2637
 R4E  HAQ   H  HCH3  0   0.227   7.4428  -0.2571  -1.3256
 R4E  HAQA  H  HCH3  0   0.217   7.0935   0.2395   0.3270
 R4E  HAQB  H  HCH3  0   0.217   6.8270  -1.4297  -0.1649

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
 R4E  CAA  CAB   aromatic  1.377  0.020  1.377
 R4E  CAA  CAF   aromatic  1.399  0.020  1.399
 R4E  CAB  CAC   aromatic  1.394  0.020  1.394
 R4E  CAC  CAD   aromatic  1.388  0.020  1.388
 R4E  CAD  CAE   aromatic  1.421  0.020  1.421
 R4E  CAD  NAM   single    1.381  0.020  1.381
 R4E  CAE  CAF   aromatic  1.406  0.020  1.406
 R4E  CAE  CAH   single    1.434  0.020  1.434
 R4E  CAF  CAG   single    1.464  0.020  1.464
 R4E  CAG  NAJ   single    1.368  0.020  1.368
 R4E  CAG  OAK   double    1.225  0.020  1.225
 R4E  CAH  CAI   double    1.350  0.020  1.350
 R4E  CAI  NAJ   single    1.372  0.020  1.372
 R4E  CAI  CAL   single    1.494  0.020  1.494
 R4E  CAL  CAN   single    1.531  0.020  1.531
 R4E  CAN  CAO   single    1.523  0.020  1.523
 R4E  CAO  CAP   single    1.524  0.020  1.524
 R4E  CAP  CAQ   single    1.522  0.020  1.522
 R4E  CAA  HAA   single    0.930  0.020  1.080
 R4E  CAB  HAB   single    0.930  0.020  1.080
 R4E  CAC  HAC   single    0.930  0.020  1.080
 R4E  CAH  HAH   single    0.930  0.020  1.080
 R4E  NAJ  HNAJ  single    0.860  0.020  1.020
 R4E  CAL  HAL   single    0.970  0.020  1.090
 R4E  CAL  HALA  single    0.970  0.020  1.090
 R4E  NAM  HNAM  single    0.890  0.020  1.040
 R4E  NAM  HNAA  single    0.890  0.020  1.040
 R4E  CAN  HAN   single    0.970  0.020  1.090
 R4E  CAN  HANA  single    0.970  0.020  1.090
 R4E  CAO  HAO   single    0.970  0.020  1.090
 R4E  CAO  HAOA  single    0.970  0.020  1.090
 R4E  CAP  HAP   single    0.970  0.020  1.090
 R4E  CAP  HAPA  single    0.970  0.020  1.090
 R4E  CAQ  HAQ   single    0.970  0.020  1.090
 R4E  CAQ  HAQA  single    0.970  0.020  1.090
 R4E  CAQ  HAQB  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
 R4E  HAA   CAA  CAF   120.10  3.000
 R4E  HAA   CAA  CAB   120.80  3.000
 R4E  CAF   CAA  CAB   119.10  3.000
 R4E  HAB   CAB  CAC   119.26  3.000
 R4E  HAB   CAB  CAA   120.18  3.000
 R4E  CAC   CAB  CAA   120.56  3.000
 R4E  HAC   CAC  CAD   119.08  3.000
 R4E  HAC   CAC  CAB   119.44  3.000
 R4E  CAD   CAC  CAB   121.49  3.000
 R4E  NAM   CAD  CAE   120.55  3.000
 R4E  NAM   CAD  CAC   120.70  3.000
 R4E  CAE   CAD  CAC   118.69  3.000
 R4E  CAH   CAE  CAF   119.19  3.000
 R4E  CAH   CAE  CAD   121.98  3.000
 R4E  CAF   CAE  CAD   118.83  3.000
 R4E  CAG   CAF  CAE   120.01  3.000
 R4E  CAG   CAF  CAA   118.67  3.000
 R4E  CAE   CAF  CAA   121.32  3.000
 R4E  OAK   CAG  NAJ   120.73  3.000
 R4E  OAK   CAG  CAF   124.19  3.000
 R4E  NAJ   CAG  CAF   115.08  3.000
 R4E  HAH   CAH  CAI   118.06  3.000
 R4E  HAH   CAH  CAE   121.55  3.000
 R4E  CAI   CAH  CAE   120.39  3.000
 R4E  CAL   CAI  NAJ   116.56  3.000
 R4E  CAL   CAI  CAH   124.08  3.000
 R4E  NAJ   CAI  CAH   119.34  3.000
 R4E  HNAJ  NAJ  CAI   118.29  3.000
 R4E  HNAJ  NAJ  CAG   115.71  3.000
 R4E  CAI   NAJ  CAG   125.99  3.000
 R4E  HALA  CAL  HAL   106.71  3.000
 R4E  HALA  CAL  CAN   109.39  3.000
 R4E  HAL   CAL  CAN   109.46  3.000
 R4E  HALA  CAL  CAI   108.17  3.000
 R4E  HAL   CAL  CAI   109.72  3.000
 R4E  CAN   CAL  CAI   113.19  3.000
 R4E  HNAA  NAM  HNAM  110.41  3.000
 R4E  HNAA  NAM  CAD   116.36  3.000
 R4E  HNAM  NAM  CAD   114.36  3.000
 R4E  HANA  CAN  HAN   106.40  3.000
 R4E  HANA  CAN  CAO   109.35  3.000
 R4E  HAN   CAN  CAO   109.63  3.000
 R4E  HANA  CAN  CAL   110.18  3.000
 R4E  HAN   CAN  CAL   109.13  3.000
 R4E  CAO   CAN  CAL   111.99  3.000
 R4E  HAOA  CAO  HAO   106.06  3.000
 R4E  HAOA  CAO  CAP   109.34  3.000
 R4E  HAO   CAO  CAP   109.40  3.000
 R4E  HAOA  CAO  CAN   109.19  3.000
 R4E  HAO   CAO  CAN   109.56  3.000
 R4E  CAP   CAO  CAN   113.05  3.000
 R4E  HAPA  CAP  HAP   106.03  3.000
 R4E  HAPA  CAP  CAQ   109.61  3.000
 R4E  HAP   CAP  CAQ   109.62  3.000
 R4E  HAPA  CAP  CAO   109.31  3.000
 R4E  HAP   CAP  CAO   109.27  3.000
 R4E  CAQ   CAP  CAO   112.77  3.000
 R4E  HAQB  CAQ  HAQA  107.48  3.000
 R4E  HAQB  CAQ  HAQ   107.62  3.000
 R4E  HAQA  CAQ  HAQ   107.57  3.000
 R4E  HAQB  CAQ  CAP   111.23  3.000
 R4E  HAQA  CAQ  CAP   111.21  3.000
 R4E  HAQ   CAQ  CAP   111.54  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
 R4E  CONST_01  CAD   CAC  CAB  CAA     0.00   0.0  0
 R4E  CONST_02  CAD   CAE  CAF  CAA     0.00   0.0  0
 R4E  CONST_03  CAE   CAF  CAA  CAB     0.00   0.0  0
 R4E  CONST_04  CAE   CAD  CAC  CAB     0.00   0.0  0
 R4E  CONST_05  CAF   CAA  CAB  CAC     0.00   0.0  0
 R4E  CONST_06  CAF   CAE  CAD  CAC     0.00   0.0  0
 R4E  CONST_07  CAI   NAJ  CAG  CAF     0.00   0.0  0
 R4E  CONST_08  NAM   CAD  CAC  CAB   180.00   0.0  0
 R4E  CONST_09  NAM   CAD  CAE  CAF   180.00   0.0  0
 R4E  CONST_10  NAM   CAD  CAE  CAH     0.00   0.0  0
 R4E  CONST_11  OAK   CAG  NAJ  CAI   180.00   0.0  0
 R4E  CONST_12  HAC   CAC  CAB  CAA   180.00   0.0  0
 R4E  CONST_13  HAA   CAA  CAB  CAC   180.00   0.0  0
 R4E  CONST_14  HAB   CAB  CAC  CAD   180.00   0.0  0
 R4E  CONST_15  HNAJ  NAJ  CAG  CAF   180.00   0.0  0
 R4E  Var_01    CAN   CAL  CAI  CAH   111.77  30.0  3
 R4E  Var_02    CAO   CAN  CAL  CAI  -175.15  30.0  3
 R4E  Var_03    CAP   CAO  CAN  CAL  -179.75  30.0  3
 R4E  Var_04    CAQ   CAP  CAO  CAN  -178.36  30.0  3
 R4E  Var_05    HAQ   CAQ  CAP  CAO  -179.29  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
 R4E  plan-1  CAA   0.020
 R4E  plan-1  CAB   0.020
 R4E  plan-1  CAC   0.020
 R4E  plan-1  CAD   0.020
 R4E  plan-1  CAE   0.020
 R4E  plan-1  CAF   0.020
 R4E  plan-1  CAG   0.020
 R4E  plan-1  CAH   0.020
 R4E  plan-1  CAI   0.020
 R4E  plan-1  NAJ   0.020
 R4E  plan-1  OAK   0.020
 R4E  plan-1  CAL   0.020
 R4E  plan-1  NAM   0.020
 R4E  plan-1  HAA   0.020
 R4E  plan-1  HAB   0.020
 R4E  plan-1  HAC   0.020
 R4E  plan-1  HAH   0.020
 R4E  plan-1  HNAJ  0.020
 R4E  plan-2  CAD   0.020
 R4E  plan-2  NAM   0.020
 R4E  plan-2  HNAM  0.020
 R4E  plan-2  HNAA  0.020

