# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 19:36:13 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc2C(=O)N(CCNCc3sc(C)nn3)C(=O)c4cccc1c24
#
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
 NF6  NF6  6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione  ligand  49  28  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NF6
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
 NF6  OAH  O  O     0  -0.440   0.0778  -2.3256  -0.0497
 NF6  CAC  C  CR6   0   0.560   0.8277  -1.3975   0.1820
 NF6  CAD  C  CR66  0  -0.156   2.2810  -1.4944  -0.0375
 NF6  CAE  C  C     0   0.295   3.1054  -0.3700   0.1682
 NF6  CAF  C  CR66  0  -0.189   2.5451   0.8262   0.6581
 NF6  CAM  C  CR16  0  -0.288   3.3750   1.8962   0.9140
 NF6  CAL  C  CR16  0  -0.355   4.7395   1.8392   0.6392
 NF6  CAK  C  CR6   0   0.327   5.3182   0.7039   0.0885
 NF6  NAZ  N  NT    0  -0.489   6.6537   0.6545  -0.2455
 NF6  CBA  C  CH3   0  -0.554   7.0202   0.3382  -1.6206
 NF6  CBB  C  CH3   0  -0.553   7.5361   1.6448   0.3325
 NF6  CAJ  C  CR66  0   0.063   4.4951  -0.4615  -0.0853
 NF6  CAP  C  CR16  0  -0.303   5.0256  -1.7229  -0.4248
 NF6  CAO  C  CR16  0  -0.248   4.2105  -2.8145  -0.5973
 NF6  CAN  C  CR16  0  -0.287   2.8269  -2.6957  -0.4308
 NF6  CAG  C  CR6   0   0.557   1.1111   0.9312   0.9182
 NF6  OAI  O  O     0  -0.446   0.5912   1.9503   1.3320
 NF6  NAB  N  NR6   0  -0.614   0.3365  -0.1991   0.6733
 NF6  CAA  C  CH2   0  -0.333  -1.1028  -0.0969   0.9023
 NF6  CAW  C  CH2   0  -0.266  -1.8399   0.3856  -0.3406
 NF6  NAX  N  NH1   0  -0.612  -3.2505   0.5195  -0.0349
 NF6  CAY  C  CH2   0  -0.317  -4.0655   0.8205  -1.1908
 NF6  CAQ  C  CR5   0   0.067  -5.5061   0.6600  -0.8437
 NF6  SAU  S  S2    0   0.199  -6.0003  -0.4753   0.3569
 NF6  NAR  N  N     0  -0.266  -6.4900   1.2847  -1.3937
 NF6  NAS  N  N     0  -0.259  -7.6976   0.9032  -0.9180
 NF6  CAT  C  CR5   0   0.069  -7.6244  -0.0075  -0.0025
 NF6  CAV  C  CH3   0  -0.722  -8.8009  -0.5925   0.6900
 NF6  H1   H  HCR6  0   0.271   2.9625   2.8159   1.3070
 NF6  H2   H  HCR6  0   0.282   5.3334   2.7244   0.8159
 NF6  H3   H  HCH3  0   0.240   7.0927   1.2519  -2.2205
 NF6  H4   H  HCH3  0   0.249   7.9878  -0.1633  -1.6429
 NF6  H5   H  HCH3  0   0.262   6.2902  -0.3092  -2.0964
 NF6  H6   H  HCH3  0   0.255   7.3638   1.7332   1.4041
 NF6  H7   H  HCH3  0   0.259   8.5652   1.3191   0.1843
 NF6  H8   H  HCH3  0   0.226   7.4325   2.6369  -0.1233
 NF6  H9   H  HCR6  0   0.290   6.0951  -1.8464  -0.5245
 NF6  H10  H  HCR6  0   0.272   4.6393  -3.7735  -0.8525
 NF6  H11  H  HCR6  0   0.273   2.1903  -3.5563  -0.5851
 NF6  H12  H  HCH2  0   0.269  -1.4799  -1.0703   1.2046
 NF6  H13  H  HCH2  0   0.218  -1.3887   1.3194  -0.7035
 NF6  H14  H  HNH1  0   0.360  -3.3740   1.2501   0.6568
 NF6  H15  H  HCH2  0   0.249  -3.9101   1.8194  -1.6177
 NF6  H16  H  HCH2  0   0.273  -3.8227   0.1018  -1.9796
 NF6  H17  H  HCH3  0   0.270  -8.7558  -0.4087   1.7633
 NF6  H18  H  HCH3  0   0.268  -9.7139  -0.1488   0.2997
 NF6  H19  H  HCH3  0   0.269  -8.8467  -1.6712   0.5419
 NF6  H20  H  HCH2  0   0.267  -1.2656   0.5901   1.7300
 NF6  H21  H  HCH2  0   0.239  -1.7296  -0.3535  -1.1374

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
 NF6  CAV  CAT  single    1.485  0.020  1.485
 NF6  SAU  CAT  aromatic  1.728  0.020  1.728
 NF6  SAU  CAQ  aromatic  1.725  0.020  1.725
 NF6  CAT  NAS  aromatic  1.293  0.020  1.293
 NF6  CAQ  CAY  single    1.491  0.020  1.491
 NF6  CAQ  NAR  aromatic  1.289  0.020  1.289
 NF6  NAX  CAY  single    1.446  0.020  1.446
 NF6  NAX  CAW  single    1.450  0.020  1.450
 NF6  NAS  NAR  aromatic  1.353  0.020  1.353
 NF6  CAA  CAW  single    1.523  0.020  1.523
 NF6  CAA  NAB  single    1.461  0.020  1.461
 NF6  OAI  CAG  double    1.217  0.020  1.217
 NF6  NAB  CAG  single    1.392  0.020  1.392
 NF6  NAB  CAC  single    1.385  0.020  1.385
 NF6  CAG  CAF  single    1.461  0.020  1.461
 NF6  OAH  CAC  double    1.215  0.020  1.215
 NF6  CAC  CAD  single    1.473  0.020  1.473
 NF6  CAF  CAM  aromatic  1.378  0.020  1.378
 NF6  CAF  CAE  aromatic  1.409  0.020  1.409
 NF6  CAM  CAL  aromatic  1.393  0.020  1.393
 NF6  CAD  CAE  aromatic  1.409  0.020  1.409
 NF6  CAD  CAN  aromatic  1.377  0.020  1.377
 NF6  CAE  CAJ  aromatic  1.416  0.020  1.416
 NF6  CAL  CAK  aromatic  1.388  0.020  1.388
 NF6  CAN  CAO  aromatic  1.399  0.020  1.399
 NF6  CAJ  CAK  aromatic  1.437  0.020  1.437
 NF6  CAJ  CAP  aromatic  1.410  0.020  1.410
 NF6  CAK  NAZ  single    1.378  0.020  1.378
 NF6  CBB  NAZ  single    1.447  0.020  1.447
 NF6  CAO  CAP  aromatic  1.373  0.020  1.373
 NF6  NAZ  CBA  single    1.458  0.020  1.458
 NF6  CAM  H1   single    0.930  0.020  1.080
 NF6  CAL  H2   single    0.930  0.020  1.080
 NF6  CBA  H3   single    0.970  0.020  1.090
 NF6  CBA  H4   single    0.970  0.020  1.090
 NF6  CBA  H5   single    0.970  0.020  1.090
 NF6  CBB  H6   single    0.970  0.020  1.090
 NF6  CBB  H7   single    0.970  0.020  1.090
 NF6  CBB  H8   single    0.970  0.020  1.090
 NF6  CAP  H9   single    0.930  0.020  1.080
 NF6  CAO  H10  single    0.930  0.020  1.080
 NF6  CAN  H11  single    0.930  0.020  1.080
 NF6  CAA  H12  single    0.970  0.020  1.090
 NF6  CAW  H13  single    0.970  0.020  1.090
 NF6  NAX  H14  single    0.890  0.020  1.040
 NF6  CAY  H15  single    0.970  0.020  1.090
 NF6  CAY  H16  single    0.970  0.020  1.090
 NF6  CAV  H17  single    0.970  0.020  1.090
 NF6  CAV  H18  single    0.970  0.020  1.090
 NF6  CAV  H19  single    0.970  0.020  1.090
 NF6  CAA  H20  single    0.970  0.020  1.090
 NF6  CAW  H21  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
 NF6  NAB  CAC  CAD  117.36  3.000
 NF6  CAD  CAC  OAH  122.01  3.000
 NF6  NAB  CAC  OAH  120.62  3.000
 NF6  CAN  CAD  CAE  120.39  3.000
 NF6  CAN  CAD  CAC  119.42  3.000
 NF6  CAE  CAD  CAC  120.19  3.000
 NF6  CAJ  CAE  CAF  120.50  3.000
 NF6  CAJ  CAE  CAD  119.77  3.000
 NF6  CAF  CAE  CAD  119.70  3.000
 NF6  CAG  CAF  CAM  120.14  3.000
 NF6  CAM  CAF  CAE  118.97  3.000
 NF6  CAG  CAF  CAE  120.88  3.000
 NF6  H1   CAM  CAL  118.68  3.000
 NF6  H1   CAM  CAF  119.86  3.000
 NF6  CAL  CAM  CAF  121.43  3.000
 NF6  H2   CAL  CAK  120.38  3.000
 NF6  H2   CAL  CAM  118.20  3.000
 NF6  CAK  CAL  CAM  121.34  3.000
 NF6  CAJ  CAK  NAZ  119.79  3.000
 NF6  NAZ  CAK  CAL  121.98  3.000
 NF6  CAJ  CAK  CAL  118.19  3.000
 NF6  CBB  NAZ  CBA  111.84  3.000
 NF6  CBA  NAZ  CAK  118.70  3.000
 NF6  CBB  NAZ  CAK  118.03  3.000
 NF6  H5   CBA  H4   108.28  3.000
 NF6  H5   CBA  H3   107.57  3.000
 NF6  H4   CBA  H3   108.28  3.000
 NF6  H5   CBA  NAZ  111.95  3.000
 NF6  H4   CBA  NAZ  110.02  3.000
 NF6  H3   CBA  NAZ  110.63  3.000
 NF6  H8   CBB  H7   107.64  3.000
 NF6  H8   CBB  H6   108.70  3.000
 NF6  H7   CBB  H6   107.91  3.000
 NF6  H8   CBB  NAZ  113.30  3.000
 NF6  H7   CBB  NAZ  108.49  3.000
 NF6  H6   CBB  NAZ  110.62  3.000
 NF6  CAP  CAJ  CAK  122.62  3.000
 NF6  CAP  CAJ  CAE  118.06  3.000
 NF6  CAK  CAJ  CAE  119.22  3.000
 NF6  H9   CAP  CAO  118.99  3.000
 NF6  H9   CAP  CAJ  119.78  3.000
 NF6  CAO  CAP  CAJ  121.20  3.000
 NF6  H10  CAO  CAN  119.72  3.000
 NF6  H10  CAO  CAP  119.96  3.000
 NF6  CAN  CAO  CAP  120.31  3.000
 NF6  H11  CAN  CAO  119.85  3.000
 NF6  H11  CAN  CAD  120.10  3.000
 NF6  CAO  CAN  CAD  120.02  3.000
 NF6  NAB  CAG  OAI  120.15  3.000
 NF6  NAB  CAG  CAF  117.16  3.000
 NF6  OAI  CAG  CAF  122.69  3.000
 NF6  CAA  NAB  CAG  117.63  3.000
 NF6  CAG  NAB  CAC  124.58  3.000
 NF6  CAA  NAB  CAC  117.74  3.000
 NF6  H20  CAA  H12  107.58  3.000
 NF6  H20  CAA  CAW  110.39  3.000
 NF6  H12  CAA  CAW  110.05  3.000
 NF6  H20  CAA  NAB  108.11  3.000
 NF6  H12  CAA  NAB  108.83  3.000
 NF6  CAW  CAA  NAB  111.77  3.000
 NF6  H21  CAW  H13  107.02  3.000
 NF6  H21  CAW  NAX  108.33  3.000
 NF6  H13  CAW  NAX  113.00  3.000
 NF6  H21  CAW  CAA  109.39  3.000
 NF6  H13  CAW  CAA  109.87  3.000
 NF6  NAX  CAW  CAA  109.15  3.000
 NF6  H14  NAX  CAY  109.07  3.000
 NF6  H14  NAX  CAW  109.21  3.000
 NF6  CAY  NAX  CAW  113.52  3.000
 NF6  H16  CAY  H15  106.62  3.000
 NF6  H16  CAY  CAQ  108.15  3.000
 NF6  H15  CAY  CAQ  108.99  3.000
 NF6  H16  CAY  NAX  108.33  3.000
 NF6  H15  CAY  NAX  114.88  3.000
 NF6  CAQ  CAY  NAX  109.65  3.000
 NF6  NAR  CAQ  SAU  113.41  3.000
 NF6  NAR  CAQ  CAY  125.90  3.000
 NF6  SAU  CAQ  CAY  120.66  3.000
 NF6  CAT  SAU  CAQ   86.92  3.000
 NF6  NAS  NAR  CAQ  113.25  3.000
 NF6  CAT  NAS  NAR  113.39  3.000
 NF6  CAV  CAT  NAS  124.24  3.000
 NF6  NAS  CAT  SAU  113.02  3.000
 NF6  CAV  CAT  SAU  122.74  3.000
 NF6  H19  CAV  H18  108.65  3.000
 NF6  H19  CAV  H17  107.61  3.000
 NF6  H18  CAV  H17  108.62  3.000
 NF6  H19  CAV  CAT  111.09  3.000
 NF6  H18  CAV  CAT  109.69  3.000
 NF6  H17  CAV  CAT  111.10  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
 NF6  CONST_01  CAM  CAF  CAE  CAD   180.00   0.0  0
 NF6  CONST_02  CAK  CAJ  CAE  CAD   180.00   0.0  0
 NF6  CONST_03  CAP  CAJ  CAE  CAD     0.00   0.0  0
 NF6  CONST_04  CAP  CAO  CAN  CAD     0.00   0.0  0
 NF6  CONST_05  CAL  CAM  CAF  CAE     0.00   0.0  0
 NF6  CONST_06  CAO  CAN  CAD  CAE     0.00   0.0  0
 NF6  CONST_07  CAL  CAK  CAJ  CAE     0.00   0.0  0
 NF6  CONST_08  CAO  CAP  CAJ  CAE     0.00   0.0  0
 NF6  CONST_09  CAK  CAL  CAM  CAF     0.00   0.0  0
 NF6  CONST_10  CAN  CAD  CAE  CAF   180.00   0.0  0
 NF6  CONST_11  CAK  CAJ  CAE  CAF     0.00   0.0  0
 NF6  CONST_12  CAP  CAJ  CAE  CAF   180.00   0.0  0
 NF6  CONST_13  CAJ  CAE  CAF  CAM     0.00   0.0  0
 NF6  CONST_14  CAJ  CAK  CAL  CAM     0.00   0.0  0
 NF6  CONST_15  CAP  CAJ  CAK  CAL   180.00   0.0  0
 NF6  CONST_16  CAO  CAP  CAJ  CAK   180.00   0.0  0
 NF6  CONST_17  CAN  CAD  CAE  CAJ     0.00   0.0  0
 NF6  CONST_18  CAN  CAO  CAP  CAJ     0.00   0.0  0
 NF6  CONST_19  NAS  CAT  SAU  CAQ     0.00   0.0  0
 NF6  CONST_20  CAT  NAS  NAR  CAQ     0.00   0.0  0
 NF6  CONST_21  NAR  NAS  CAT  SAU     0.00   0.0  0
 NF6  CONST_22  NAS  NAR  CAQ  SAU     0.00   0.0  0
 NF6  CONST_23  CAT  SAU  CAQ  NAR     0.00   0.0  0
 NF6  CONST_24  CAG  NAB  CAC  CAD     0.00   0.0  0
 NF6  CONST_25  NAZ  CAK  CAJ  CAE   180.00   0.0  0
 NF6  CONST_26  NAZ  CAK  CAL  CAM   180.00   0.0  0
 NF6  CONST_27  CAP  CAJ  CAK  NAZ     0.00   0.0  0
 NF6  CONST_28  CAT  SAU  CAQ  CAY   180.00   0.0  0
 NF6  CONST_29  NAS  NAR  CAQ  CAY   180.00   0.0  0
 NF6  CONST_30  CAV  CAT  SAU  CAQ   180.00   0.0  0
 NF6  CONST_31  CAV  CAT  NAS  NAR   180.00   0.0  0
 NF6  CONST_32  CAG  NAB  CAC  OAH   180.00   0.0  0
 NF6  CONST_33  CAA  NAB  CAC  CAD   180.00   0.0  0
 NF6  CONST_34  H11  CAN  CAD  CAC     0.00   0.0  0
 NF6  CONST_35  H10  CAO  CAN  CAD   180.00   0.0  0
 NF6  CONST_36  H1   CAM  CAF  CAE   180.00   0.0  0
 NF6  CONST_37  H9   CAP  CAJ  CAE   180.00   0.0  0
 NF6  CONST_38  H2   CAL  CAM  CAF   180.00   0.0  0
 NF6  CONST_43  CAA  NAB  CAC  OAH     0.00   0.0  0
 NF6  Var_01    CAW  CAA  NAB  CAC   -88.85  30.0  2
 NF6  Var_02    SAU  CAQ  CAY  NAX   -29.74  30.0  1
 NF6  Var_03    H17  CAV  CAT  SAU    59.96  30.0  2
 NF6  Var_04    NAX  CAW  CAA  NAB  -177.65  30.0  3
 NF6  Var_05    CAQ  CAY  NAX  CAW   168.29  30.0  3
 NF6  Var_06    H6   CBB  NAZ  CAK    47.29  30.0  3
 NF6  Var_07    H3   CBA  NAZ  CAK    89.85  30.0  3
 NF6  Var_08    CAY  NAX  CAW  CAA  -173.09  30.0  1

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
 NF6  plan-1  CAY  0.020
 NF6  plan-1  CAQ  0.020
 NF6  plan-1  SAU  0.020
 NF6  plan-1  NAR  0.020
 NF6  plan-1  NAS  0.020
 NF6  plan-1  CAT  0.020
 NF6  plan-1  CAV  0.020
 NF6  plan-2  OAH  0.020
 NF6  plan-2  CAC  0.020
 NF6  plan-2  CAD  0.020
 NF6  plan-2  CAE  0.020
 NF6  plan-2  CAF  0.020
 NF6  plan-2  CAM  0.020
 NF6  plan-2  CAL  0.020
 NF6  plan-2  CAK  0.020
 NF6  plan-2  NAZ  0.020
 NF6  plan-2  CAJ  0.020
 NF6  plan-2  CAP  0.020
 NF6  plan-2  CAO  0.020
 NF6  plan-2  CAN  0.020
 NF6  plan-2  CAG  0.020
 NF6  plan-2  OAI  0.020
 NF6  plan-2  NAB  0.020
 NF6  plan-2  CAA  0.020
 NF6  plan-2  H1   0.020
 NF6  plan-2  H2   0.020
 NF6  plan-2  H9   0.020
 NF6  plan-2  H10  0.020
 NF6  plan-2  H11  0.020
 NF6  plan-3  CAK  0.020
 NF6  plan-3  NAZ  0.020
 NF6  plan-3  CBA  0.020
 NF6  plan-3  CBB  0.020

