# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:33:54 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: N-(2-methoxyphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1NC(=O)N2CCCc3ccccc23
#
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
 36G  36G  N-(2-methoxyphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide  ligand  39  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_36G
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
 36G  CAF   C  CH2   0  -0.341  -1.0873  -1.7024   0.6315
 36G  CAE   C  CH2   0  -0.448  -1.6902  -2.3649  -0.5957
 36G  CAC   C  CR6   0   0.043  -3.4888  -0.6238  -0.2753
 36G  CAB   C  CR16  0  -0.305  -4.7881  -0.1410  -0.4366
 36G  CAA   C  CR16  0  -0.259  -5.1414   1.1400  -0.0541
 36G  CAI   C  CR16  0  -0.275  -4.1826   1.9639   0.5270
 36G  CAJ   C  CR16  0  -0.283  -2.8927   1.5026   0.7080
 36G  CAK   C  CR6   0   0.328  -2.5300   0.2175   0.2942
 36G  OAT   O  O     0  -0.488  -0.2904   1.5201  -0.5965
 36G  NAP   N  NH1   0  -0.751   1.0477   0.1962   0.6684
 36G  CA0   C  CH2   0  -0.485  -3.1740  -2.0420  -0.6760
 36G  CAQ   C  CR6   0   0.249   2.2947   0.6575   0.2190
 36G  CAU   C  CR16  0  -0.281   2.5667   1.9989  -0.0072
 36G  CAV   C  CR16  0  -0.283   3.8248   2.4014  -0.4402
 36G  CAW   C  CR16  0  -0.252   4.8226   1.4607  -0.6265
 36G  CAS   C  CR16  0  -0.386   4.5737   0.1140  -0.3857
 36G  CAR   C  CR6   0   0.342   3.3118  -0.2956   0.0277
 36G  NAH   N  NT    0  -0.608  -1.2157  -0.2502   0.5194
 36G  OAG   O  O2    0  -0.470   2.9670  -1.5732   0.2768
 36G  CAH   C  CH3   0  -0.436   3.9574  -2.5764   0.1649
 36G  HAF1  H  HCH2  0   0.255  -1.5982  -2.0354   1.5381
 36G  HAF2  H  HCH2  0   0.253  -0.0441  -1.9885   0.7292
 36G  HAE1  H  HCH2  0   0.239  -1.1637  -2.0085  -1.4849
 36G  HAE2  H  HCH2  0   0.250  -1.5405  -3.4443  -0.5471
 36G  HA01  H  HCH2  0   0.258  -3.5524  -2.2322  -1.6826
 36G  HA02  H  HCH2  0   0.251  -3.7268  -2.7169  -0.0155
 36G  HAB   H  HCR6  0   0.248  -5.5326  -0.7938  -0.8787
 36G  HAA   H  HCR6  0   0.251  -6.1554   1.4907  -0.1948
 36G  HAI   H  HCR6  0   0.254  -4.4432   2.9625   0.8528
 36G  HAJ   H  HCR6  0   0.258  -2.1631   2.1409   1.1879
 36G  HAP   H  HNH1  0   0.410   1.0748  -0.5618   1.3306
 36G  HAU   H  HCR6  0   0.264   1.7968   2.7363   0.1633
 36G  HAV   H  HCR6  0   0.254   4.0206   3.4505  -0.6159
 36G  HAW   H  HCR6  0   0.259   5.8070   1.7656  -0.9557
 36G  HAS   H  HCR6  0   0.282   5.3687  -0.6039  -0.5343
 36G  HAH1  H  HCH3  0   0.262   3.4750  -3.5156   0.4229
 36G  HAH2  H  HCH3  0   0.231   4.3489  -2.6497  -0.8528
 36G  HAH3  H  HCH3  0   0.231   4.7893  -2.4037   0.8521
 36G  CAO   C  C     0   0.679  -0.1544   0.5540   0.1323

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
 36G  CAF  CAE   single    1.519  0.020  1.519
 36G  CAF  NAH   single    1.462  0.020  1.462
 36G  CAE  CA0   single    1.521  0.020  1.521
 36G  CAC  CAB   aromatic  1.395  0.020  1.395
 36G  CAC  CAK   aromatic  1.397  0.020  1.397
 36G  CAC  CA0   single    1.507  0.020  1.507
 36G  CAB  CAA   aromatic  1.383  0.020  1.383
 36G  CAA  CAI   aromatic  1.391  0.020  1.391
 36G  CAI  CAJ   aromatic  1.382  0.020  1.382
 36G  CAJ  CAK   aromatic  1.398  0.020  1.398
 36G  CAK  NAH   single    1.413  0.020  1.413
 36G  CAO  OAT   double    1.218  0.020  1.218
 36G  CAO  NAP   single    1.364  0.020  1.364
 36G  CAO  NAH   single    1.387  0.020  1.387
 36G  NAP  CAQ   single    1.403  0.020  1.403
 36G  CAQ  CAU   aromatic  1.387  0.020  1.387
 36G  CAQ  CAR   aromatic  1.407  0.020  1.407
 36G  CAU  CAV   aromatic  1.390  0.020  1.390
 36G  CAV  CAW   aromatic  1.384  0.020  1.384
 36G  CAW  CAS   aromatic  1.391  0.020  1.391
 36G  CAS  CAR   aromatic  1.390  0.020  1.390
 36G  CAR  OAG   single    1.347  0.020  1.347
 36G  OAG  CAH   single    1.414  0.020  1.414
 36G  CAF  HAF1  single    0.970  0.020  1.090
 36G  CAF  HAF2  single    0.970  0.020  1.090
 36G  CAE  HAE1  single    0.970  0.020  1.090
 36G  CAE  HAE2  single    0.970  0.020  1.090
 36G  CA0  HA01  single    0.970  0.020  1.090
 36G  CA0  HA02  single    0.970  0.020  1.090
 36G  CAB  HAB   single    0.930  0.020  1.080
 36G  CAA  HAA   single    0.930  0.020  1.080
 36G  CAI  HAI   single    0.930  0.020  1.080
 36G  CAJ  HAJ   single    0.930  0.020  1.080
 36G  NAP  HAP   single    0.860  0.020  1.020
 36G  CAU  HAU   single    0.930  0.020  1.080
 36G  CAV  HAV   single    0.930  0.020  1.080
 36G  CAW  HAW   single    0.930  0.020  1.080
 36G  CAS  HAS   single    0.930  0.020  1.080
 36G  CAH  HAH1  single    0.970  0.020  1.090
 36G  CAH  HAH2  single    0.970  0.020  1.090
 36G  CAH  HAH3  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
 36G  HAF2  CAF  HAF1  107.11  3.000
 36G  HAF2  CAF  NAH   110.66  3.000
 36G  HAF1  CAF  NAH   108.98  3.000
 36G  HAF2  CAF  CAE   109.81  3.000
 36G  HAF1  CAF  CAE   110.60  3.000
 36G  NAH   CAF  CAE   109.65  3.000
 36G  HAE2  CAE  HAE1  107.03  3.000
 36G  HAE2  CAE  CA0   110.27  3.000
 36G  HAE1  CAE  CA0   110.96  3.000
 36G  HAE2  CAE  CAF   109.94  3.000
 36G  HAE1  CAE  CAF   108.89  3.000
 36G  CA0   CAE  CAF   109.71  3.000
 36G  CA0   CAC  CAK   122.13  3.000
 36G  CA0   CAC  CAB   119.30  3.000
 36G  CAK   CAC  CAB   118.55  3.000
 36G  HAB   CAB  CAA   119.68  3.000
 36G  HAB   CAB  CAC   118.56  3.000
 36G  CAA   CAB  CAC   121.76  3.000
 36G  HAA   CAA  CAI   120.54  3.000
 36G  HAA   CAA  CAB   120.24  3.000
 36G  CAI   CAA  CAB   119.22  3.000
 36G  HAI   CAI  CAJ   119.56  3.000
 36G  HAI   CAI  CAA   120.41  3.000
 36G  CAJ   CAI  CAA   120.02  3.000
 36G  HAJ   CAJ  CAK   119.92  3.000
 36G  HAJ   CAJ  CAI   119.39  3.000
 36G  CAK   CAJ  CAI   120.68  3.000
 36G  NAH   CAK  CAJ   119.89  3.000
 36G  NAH   CAK  CAC   120.27  3.000
 36G  CAJ   CAK  CAC   119.75  3.000
 36G  HAP   NAP  CAQ   115.73  3.000
 36G  HAP   NAP  CAO   118.66  3.000
 36G  CAQ   NAP  CAO   124.82  3.000
 36G  HA02  CA0  HA01  105.90  3.000
 36G  HA02  CA0  CAC   108.32  3.000
 36G  HA01  CA0  CAC   109.67  3.000
 36G  HA02  CA0  CAE   109.27  3.000
 36G  HA01  CA0  CAE   110.48  3.000
 36G  CAC   CA0  CAE   112.93  3.000
 36G  CAR   CAQ  CAU   119.41  3.000
 36G  CAR   CAQ  NAP   117.59  3.000
 36G  CAU   CAQ  NAP   122.97  3.000
 36G  HAU   CAU  CAV   119.79  3.000
 36G  HAU   CAU  CAQ   119.67  3.000
 36G  CAV   CAU  CAQ   120.54  3.000
 36G  HAV   CAV  CAW   120.46  3.000
 36G  HAV   CAV  CAU   119.69  3.000
 36G  CAW   CAV  CAU   119.85  3.000
 36G  HAW   CAW  CAS   119.25  3.000
 36G  HAW   CAW  CAV   120.36  3.000
 36G  CAS   CAW  CAV   120.39  3.000
 36G  HAS   CAS  CAR   120.85  3.000
 36G  HAS   CAS  CAW   119.18  3.000
 36G  CAR   CAS  CAW   119.97  3.000
 36G  OAG   CAR  CAS   124.56  3.000
 36G  OAG   CAR  CAQ   115.62  3.000
 36G  CAS   CAR  CAQ   119.82  3.000
 36G  CAO   NAH  CAK   118.39  3.000
 36G  CAO   NAH  CAF   122.02  3.000
 36G  CAK   NAH  CAF   115.00  3.000
 36G  CAH   OAG  CAR   118.62  3.000
 36G  HAH3  CAH  HAH2  108.88  3.000
 36G  HAH3  CAH  HAH1  108.97  3.000
 36G  HAH2  CAH  HAH1  108.79  3.000
 36G  HAH3  CAH  OAG   111.79  3.000
 36G  HAH2  CAH  OAG   111.86  3.000
 36G  HAH1  CAH  OAG   106.46  3.000
 36G  NAH   CAO  NAP   114.37  3.000
 36G  NAH   CAO  OAT   122.80  3.000
 36G  NAP   CAO  OAT   122.80  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
 36G  CONST_01  CAI   CAA  CAB  CAC    0.00   0.0  0
 36G  CONST_02  CAI   CAJ  CAK  CAC    0.00   0.0  0
 36G  CONST_03  CAJ   CAK  CAC  CAB    0.00   0.0  0
 36G  CONST_04  CAJ   CAI  CAA  CAB    0.00   0.0  0
 36G  CONST_05  CAK   CAC  CAB  CAA    0.00   0.0  0
 36G  CONST_06  CAK   CAJ  CAI  CAA    0.00   0.0  0
 36G  CONST_07  CAW   CAV  CAU  CAQ    0.00   0.0  0
 36G  CONST_08  CAW   CAS  CAR  CAQ    0.00   0.0  0
 36G  CONST_09  CAS   CAR  CAQ  CAU    0.00   0.0  0
 36G  CONST_10  CAS   CAW  CAV  CAU    0.00   0.0  0
 36G  CONST_11  CAR   CAQ  CAU  CAV    0.00   0.0  0
 36G  CONST_12  CAR   CAS  CAW  CAV    0.00   0.0  0
 36G  CONST_13  CAV   CAU  CAQ  NAP  180.00   0.0  0
 36G  CONST_14  CAS   CAR  CAQ  NAP  180.00   0.0  0
 36G  CONST_15  OAG   CAR  CAQ  CAU  180.00   0.0  0
 36G  CONST_16  OAG   CAR  CAS  CAW  180.00   0.0  0
 36G  CONST_17  HAA   CAA  CAB  CAC  180.00   0.0  0
 36G  CONST_18  HAJ   CAJ  CAK  CAC  180.00   0.0  0
 36G  CONST_19  HAI   CAI  CAA  CAB  180.00   0.0  0
 36G  CONST_20  HAB   CAB  CAA  CAI  180.00   0.0  0
 36G  CONST_21  HAV   CAV  CAU  CAQ  180.00   0.0  0
 36G  CONST_22  HAS   CAS  CAR  CAQ  180.00   0.0  0
 36G  CONST_23  HAW   CAW  CAV  CAU  180.00   0.0  0
 36G  CONST_24  HAU   CAU  CAV  CAW  180.00   0.0  0
 36G  CONST_26  OAT   CAO  NAH  CAK    0.00   0.0  0
 36G  CONST_29  NAH   CAO  NAP  CAQ  180.00   0.0  0
 36G  Var_01    CAC   CA0  CAE  CAF   39.01  30.0  1
 36G  Var_02    CAC   CAK  NAH  CAF  -23.18  30.0  1
 36G  Var_03    CAK   NAH  CAF  CAE   54.51  30.0  1
 36G  Var_04    CAB   CAC  CA0  CAE  173.15  30.0  1
 36G  Var_05    NAH   CAF  CAE  CA0  -62.16  30.0  1
 36G  Var_06    HAH1  CAH  OAG  CAR  178.99  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
 36G  plan-1  NAP  0.020
 36G  plan-1  CAQ  0.020
 36G  plan-1  CAU  0.020
 36G  plan-1  CAV  0.020
 36G  plan-1  CAW  0.020
 36G  plan-1  CAS  0.020
 36G  plan-1  CAR  0.020
 36G  plan-1  OAG  0.020
 36G  plan-1  HAU  0.020
 36G  plan-1  HAV  0.020
 36G  plan-1  HAW  0.020
 36G  plan-1  HAS  0.020
 36G  plan-2  CAC  0.020
 36G  plan-2  CAB  0.020
 36G  plan-2  CAA  0.020
 36G  plan-2  CAI  0.020
 36G  plan-2  CAJ  0.020
 36G  plan-2  CAK  0.020
 36G  plan-2  CA0  0.020
 36G  plan-2  NAH  0.020
 36G  plan-2  HAB  0.020
 36G  plan-2  HAA  0.020
 36G  plan-2  HAI  0.020
 36G  plan-2  HAJ  0.020
 36G  plan-3  CAF  0.020
 36G  plan-3  CAK  0.020
 36G  plan-3  OAT  0.020
 36G  plan-3  NAP  0.020
 36G  plan-3  CAQ  0.020
 36G  plan-3  NAH  0.020
 36G  plan-3  HAP  0.020
 36G  plan-3  CAO  0.020

