# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 13:28:26 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1Nc2ccc(cc2)C(=O)c3ccccc3
#
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
 N3F  N3F  {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone  ligand  38  22  .  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_N3F
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
 N3F  NAA   N  NH2   0  -0.846   3.8137   0.1217  -1.8355
 N3F  OAB   O  O     0  -0.413  -2.7219  -1.9314  -1.2829
 N3F  CAC   C  CR16  0  -0.251  -6.2157   1.1111   0.4837
 N3F  CAD   C  CR16  0  -0.242  -5.1205   1.1225   1.3367
 N3F  CAE   C  CR16  0  -0.245  -6.1306   0.4678  -0.7456
 N3F  CAF   C  CR16  0  -0.251   6.0320  -1.0196   0.8736
 N3F  CAG   C  CR16  0  -0.294   5.3958  -0.4995   1.9945
 N3F  CAH   C  CR16  0  -0.333   5.5179  -0.8082  -0.3941
 N3F  CAI   C  CR16  0  -0.285  -3.9355   0.5094   0.9545
 N3F  CAJ   C  CR16  0  -0.276  -4.9556  -0.1651  -1.1179
 N3F  CAK   C  CR16  0  -0.308   1.0920  -0.6666  -0.0859
 N3F  CAL   C  CR16  0  -0.328   0.1788   1.5580   0.1029
 N3F  CAM   C  CR16  0  -0.281   4.2267   0.2265   1.8224
 N3F  CAN   C  CR16  0  -0.261  -0.1715  -1.1473  -0.3501
 N3F  CAO   C  CR16  0  -0.278  -1.0813   1.0583  -0.1416
 N3F  NAP   N  NH1   0  -0.768   2.5299   1.2253   0.3957
 N3F  CAQ   C  C     0   0.346  -2.6108  -0.8711  -0.6893
 N3F  CAR   C  CR6   0   0.280   4.3469  -0.0637  -0.5824
 N3F  CAS   C  CR6   0   0.366   1.2938   0.7045   0.1463
 N3F  CAT   C  CR6   0  -0.034  -3.8420  -0.1351  -0.2781
 N3F  CAU   C  CR6   0  -0.064  -1.2904  -0.3067  -0.3709
 N3F  CAV   C  CR6   0   0.205   3.7008   0.4497   0.5563
 N3F  HNAA  H  HNH2  0   0.382   4.4569   0.0060  -2.6020
 N3F  HNAB  H  HNH2  0   0.381   3.2342   0.9397  -1.9443
 N3F  HAC   H  HCR6  0   0.264  -7.1359   1.5997   0.7772
 N3F  HAD   H  HCR6  0   0.263  -5.1868   1.6096   2.3007
 N3F  HAE   H  HCR6  0   0.263  -6.9834   0.4545  -1.4115
 N3F  HAF   H  HCR6  0   0.253   6.9435  -1.5932   0.9849
 N3F  HAG   H  HCR6  0   0.249   5.7985  -0.6618   2.9850
 N3F  HAH   H  HCR6  0   0.258   6.0320  -1.2100  -1.2595
 N3F  HAI   H  HCR6  0   0.272  -3.0900   0.5152   1.6302
 N3F  HAJ   H  HCR6  0   0.261  -4.8974  -0.6730  -2.0722
 N3F  HAK   H  HCR6  0   0.268   1.9258  -1.3541  -0.0471
 N3F  HAL   H  HCR6  0   0.266   0.3141   2.6213   0.2598
 N3F  HAM   H  HCR6  0   0.258   3.7054   0.6349   2.6799
 N3F  HAN   H  HCR6  0   0.259  -0.2980  -2.2083  -0.5234
 N3F  HAO   H  HCR6  0   0.268  -1.9090   1.7539  -0.1799
 N3F  HNAP  H  HNH1  0   0.398   2.5594   2.1729   0.7383

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
 N3F  NAA  CAR   single    1.374  0.020  1.374
 N3F  OAB  CAQ   double    1.220  0.020  1.220
 N3F  CAC  CAD   aromatic  1.388  0.020  1.388
 N3F  CAC  CAE   aromatic  1.390  0.020  1.390
 N3F  CAD  CAI   aromatic  1.388  0.020  1.388
 N3F  CAE  CAJ   aromatic  1.386  0.020  1.386
 N3F  CAF  CAG   aromatic  1.390  0.020  1.390
 N3F  CAF  CAH   aromatic  1.384  0.020  1.384
 N3F  CAG  CAM   aromatic  1.387  0.020  1.387
 N3F  CAH  CAR   aromatic  1.400  0.020  1.400
 N3F  CAI  CAT   aromatic  1.394  0.020  1.394
 N3F  CAJ  CAT   aromatic  1.395  0.020  1.395
 N3F  CAK  CAN   aromatic  1.377  0.020  1.377
 N3F  CAK  CAS   aromatic  1.405  0.020  1.405
 N3F  CAL  CAO   aromatic  1.377  0.020  1.377
 N3F  CAL  CAS   aromatic  1.405  0.020  1.405
 N3F  CAM  CAV   aromatic  1.389  0.020  1.389
 N3F  CAN  CAU   aromatic  1.400  0.020  1.400
 N3F  CAO  CAU   aromatic  1.400  0.020  1.400
 N3F  NAP  CAS   single    1.364  0.020  1.364
 N3F  NAP  CAV   single    1.414  0.020  1.414
 N3F  CAQ  CAT   single    1.492  0.020  1.492
 N3F  CAQ  CAU   single    1.471  0.020  1.471
 N3F  CAR  CAV   aromatic  1.406  0.020  1.406
 N3F  NAA  HNAA  single    0.890  0.020  1.040
 N3F  NAA  HNAB  single    0.890  0.020  1.040
 N3F  CAC  HAC   single    0.930  0.020  1.080
 N3F  CAD  HAD   single    0.930  0.020  1.080
 N3F  CAE  HAE   single    0.930  0.020  1.080
 N3F  CAF  HAF   single    0.930  0.020  1.080
 N3F  CAG  HAG   single    0.930  0.020  1.080
 N3F  CAH  HAH   single    0.930  0.020  1.080
 N3F  CAI  HAI   single    0.930  0.020  1.080
 N3F  CAJ  HAJ   single    0.930  0.020  1.080
 N3F  CAK  HAK   single    0.930  0.020  1.080
 N3F  CAL  HAL   single    0.930  0.020  1.080
 N3F  CAM  HAM   single    0.930  0.020  1.080
 N3F  CAN  HAN   single    0.930  0.020  1.080
 N3F  CAO  HAO   single    0.930  0.020  1.080
 N3F  NAP  HNAP  single    0.860  0.020  1.020

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
 N3F  HNAB  NAA  HNAA  112.22  3.000
 N3F  HNAB  NAA  CAR   115.51  3.000
 N3F  HNAA  NAA  CAR   115.51  3.000
 N3F  HAC   CAC  CAE   120.05  3.000
 N3F  HAC   CAC  CAD   120.03  3.000
 N3F  CAE   CAC  CAD   119.92  3.000
 N3F  HAD   CAD  CAI   119.76  3.000
 N3F  HAD   CAD  CAC   120.18  3.000
 N3F  CAI   CAD  CAC   120.05  3.000
 N3F  HAE   CAE  CAJ   119.83  3.000
 N3F  HAE   CAE  CAC   120.11  3.000
 N3F  CAJ   CAE  CAC   120.06  3.000
 N3F  HAF   CAF  CAH   119.19  3.000
 N3F  HAF   CAF  CAG   120.05  3.000
 N3F  CAH   CAF  CAG   120.76  3.000
 N3F  HAG   CAG  CAM   120.40  3.000
 N3F  HAG   CAG  CAF   120.80  3.000
 N3F  CAM   CAG  CAF   118.80  3.000
 N3F  HAH   CAH  CAR   119.11  3.000
 N3F  HAH   CAH  CAF   119.90  3.000
 N3F  CAR   CAH  CAF   120.99  3.000
 N3F  HAI   CAI  CAT   120.13  3.000
 N3F  HAI   CAI  CAD   119.52  3.000
 N3F  CAT   CAI  CAD   120.33  3.000
 N3F  HAJ   CAJ  CAT   119.85  3.000
 N3F  HAJ   CAJ  CAE   119.78  3.000
 N3F  CAT   CAJ  CAE   120.36  3.000
 N3F  HAK   CAK  CAS   120.25  3.000
 N3F  HAK   CAK  CAN   119.49  3.000
 N3F  CAS   CAK  CAN   120.26  3.000
 N3F  HAL   CAL  CAS   119.52  3.000
 N3F  HAL   CAL  CAO   119.74  3.000
 N3F  CAS   CAL  CAO   120.74  3.000
 N3F  HAM   CAM  CAV   118.59  3.000
 N3F  HAM   CAM  CAG   120.32  3.000
 N3F  CAV   CAM  CAG   121.09  3.000
 N3F  HAN   CAN  CAU   119.53  3.000
 N3F  HAN   CAN  CAK   118.69  3.000
 N3F  CAU   CAN  CAK   121.77  3.000
 N3F  HAO   CAO  CAU   120.45  3.000
 N3F  HAO   CAO  CAL   118.23  3.000
 N3F  CAU   CAO  CAL   121.30  3.000
 N3F  HNAP  NAP  CAV   116.93  3.000
 N3F  HNAP  NAP  CAS   116.59  3.000
 N3F  CAV   NAP  CAS   124.18  3.000
 N3F  CAU   CAQ  CAT   119.46  3.000
 N3F  CAU   CAQ  OAB   121.36  3.000
 N3F  CAT   CAQ  OAB   119.18  3.000
 N3F  CAV   CAR  CAH   118.00  3.000
 N3F  CAV   CAR  NAA   120.72  3.000
 N3F  CAH   CAR  NAA   121.24  3.000
 N3F  NAP   CAS  CAL   119.53  3.000
 N3F  NAP   CAS  CAK   122.19  3.000
 N3F  CAL   CAS  CAK   118.28  3.000
 N3F  CAQ   CAT  CAJ   118.83  3.000
 N3F  CAQ   CAT  CAI   121.81  3.000
 N3F  CAJ   CAT  CAI   119.25  3.000
 N3F  CAQ   CAU  CAO   122.94  3.000
 N3F  CAQ   CAU  CAN   119.37  3.000
 N3F  CAO   CAU  CAN   117.63  3.000
 N3F  CAR   CAV  NAP   119.27  3.000
 N3F  CAR   CAV  CAM   120.36  3.000
 N3F  NAP   CAV  CAM   120.35  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
 N3F  CONST_01  CAT  CAI  CAD  CAC     0.00   0.0  0
 N3F  CONST_02  CAT  CAJ  CAE  CAC     0.00   0.0  0
 N3F  CONST_03  CAJ  CAE  CAC  CAD     0.00   0.0  0
 N3F  CONST_04  CAJ  CAT  CAI  CAD     0.00   0.0  0
 N3F  CONST_05  CAI  CAD  CAC  CAE     0.00   0.0  0
 N3F  CONST_06  CAI  CAT  CAJ  CAE     0.00   0.0  0
 N3F  CONST_07  CAV  CAM  CAG  CAF     0.00   0.0  0
 N3F  CONST_08  CAV  CAR  CAH  CAF     0.00   0.0  0
 N3F  CONST_09  CAR  CAH  CAF  CAG     0.00   0.0  0
 N3F  CONST_10  CAR  CAV  CAM  CAG     0.00   0.0  0
 N3F  CONST_11  CAM  CAG  CAF  CAH     0.00   0.0  0
 N3F  CONST_12  CAM  CAV  CAR  CAH     0.00   0.0  0
 N3F  CONST_13  CAO  CAU  CAN  CAK     0.00   0.0  0
 N3F  CONST_14  CAO  CAL  CAS  CAK     0.00   0.0  0
 N3F  CONST_15  CAN  CAU  CAO  CAL     0.00   0.0  0
 N3F  CONST_16  CAN  CAK  CAS  CAL     0.00   0.0  0
 N3F  CONST_17  CAU  CAN  CAK  CAS     0.00   0.0  0
 N3F  CONST_18  CAU  CAO  CAL  CAS     0.00   0.0  0
 N3F  CONST_19  CAF  CAH  CAR  NAA   180.00   0.0  0
 N3F  CONST_20  CAM  CAV  CAR  NAA   180.00   0.0  0
 N3F  CONST_21  CAQ  CAT  CAI  CAD   180.00   0.0  0
 N3F  CONST_22  CAQ  CAT  CAJ  CAE   180.00   0.0  0
 N3F  CONST_23  NAP  CAV  CAM  CAG   180.00   0.0  0
 N3F  CONST_24  NAP  CAV  CAR  CAH   180.00   0.0  0
 N3F  CONST_25  CAQ  CAU  CAN  CAK   180.00   0.0  0
 N3F  CONST_26  CAQ  CAU  CAO  CAL   180.00   0.0  0
 N3F  CONST_27  NAP  CAS  CAK  CAN   180.00   0.0  0
 N3F  CONST_28  NAP  CAS  CAL  CAO   180.00   0.0  0
 N3F  CONST_29  HAI  CAI  CAD  CAC   180.00   0.0  0
 N3F  CONST_30  HAJ  CAJ  CAE  CAC   180.00   0.0  0
 N3F  CONST_31  HAE  CAE  CAC  CAD   180.00   0.0  0
 N3F  CONST_32  HAD  CAD  CAC  CAE   180.00   0.0  0
 N3F  CONST_33  HAM  CAM  CAG  CAF   180.00   0.0  0
 N3F  CONST_34  HAH  CAH  CAF  CAG   180.00   0.0  0
 N3F  CONST_35  HAG  CAG  CAF  CAH   180.00   0.0  0
 N3F  CONST_36  HAC  CAC  CAD  CAI   180.00   0.0  0
 N3F  CONST_37  HAL  CAL  CAS  CAK   180.00   0.0  0
 N3F  CONST_38  HAK  CAK  CAS  CAL   180.00   0.0  0
 N3F  CONST_39  HAF  CAF  CAG  CAM   180.00   0.0  0
 N3F  CONST_40  HAO  CAO  CAU  CAN   180.00   0.0  0
 N3F  CONST_41  HAN  CAN  CAU  CAO   180.00   0.0  0
 N3F  Var_01    CAU  CAQ  CAT  CAI   -39.89  30.0  1
 N3F  Var_02    CAV  NAP  CAS  CAK    -5.44  30.0  2
 N3F  Var_03    CAS  NAP  CAV  CAM  -103.32  30.0  3
 N3F  Var_04    CAT  CAQ  CAU  CAN   159.45  30.0  2

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
 N3F  plan-1  CAC   0.020
 N3F  plan-1  CAD   0.020
 N3F  plan-1  CAE   0.020
 N3F  plan-1  CAI   0.020
 N3F  plan-1  CAJ   0.020
 N3F  plan-1  CAQ   0.020
 N3F  plan-1  CAT   0.020
 N3F  plan-1  HAC   0.020
 N3F  plan-1  HAD   0.020
 N3F  plan-1  HAE   0.020
 N3F  plan-1  HAI   0.020
 N3F  plan-1  HAJ   0.020
 N3F  plan-2  NAA   0.020
 N3F  plan-2  CAF   0.020
 N3F  plan-2  CAG   0.020
 N3F  plan-2  CAH   0.020
 N3F  plan-2  CAM   0.020
 N3F  plan-2  NAP   0.020
 N3F  plan-2  CAR   0.020
 N3F  plan-2  CAV   0.020
 N3F  plan-2  HAF   0.020
 N3F  plan-2  HAG   0.020
 N3F  plan-2  HAH   0.020
 N3F  plan-2  HAM   0.020
 N3F  plan-3  CAK   0.020
 N3F  plan-3  CAL   0.020
 N3F  plan-3  CAN   0.020
 N3F  plan-3  CAO   0.020
 N3F  plan-3  NAP   0.020
 N3F  plan-3  CAQ   0.020
 N3F  plan-3  CAS   0.020
 N3F  plan-3  CAU   0.020
 N3F  plan-3  HAK   0.020
 N3F  plan-3  HAL   0.020
 N3F  plan-3  HAN   0.020
 N3F  plan-3  HAO   0.020
 N3F  plan-4  NAA   0.020
 N3F  plan-4  CAR   0.020
 N3F  plan-4  HNAA  0.020
 N3F  plan-4  HNAB  0.020
 N3F  plan-5  OAB   0.020
 N3F  plan-5  CAQ   0.020
 N3F  plan-5  CAT   0.020
 N3F  plan-5  CAU   0.020

