# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 09:40:05 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N
#
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
 D83  D83  2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide  ligand  46  27  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D83
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
 D83  NAA   N  N     0  -0.651  -8.8054  -0.7839  -0.1813
 D83  NAB   N  NH2   0  -0.804   8.7083   0.3879   0.6019
 D83  NAC   N  NH2   0  -0.824  -8.6485   1.5409   0.1666
 D83  NAD   N  N     0  -0.646   7.8661   2.0768  -0.6999
 D83  CAE   C  CR16  0  -0.259  -6.0262  -1.0114   0.2844
 D83  CAF   C  CR16  0  -0.276  -5.8461   1.3014  -0.3062
 D83  CAG   C  CR16  0  -0.300  -4.6478  -1.1216   0.2750
 D83  CAH   C  CR16  0  -0.299  -4.4650   1.1892  -0.3195
 D83  CAI   C  CR16  0  -0.294  -1.5587   0.9131   0.3778
 D83  CAJ   C  CR16  0  -0.290  -1.7467  -1.3128  -0.4762
 D83  CAK   C  CR16  0  -0.295  -0.1790   0.8029   0.3666
 D83  CAL   C  CR16  0  -0.308  -0.3694  -1.4227  -0.4973
 D83  CAM   C  CR16  0  -0.294   6.4120  -1.2020  -0.0604
 D83  CAN   C  CR16  0  -0.336   5.2410  -1.9288  -0.0770
 D83  CAO   C  CR16  0  -0.360   5.2029   0.9022  -0.0786
 D83  CAP   C  CR15  0  -0.451   2.6539  -1.6518  -0.0978
 D83  NAQ   N  NR15  0  -0.757   2.7278   0.5801  -0.0660
 D83  CAR   C  C     0   0.336  -8.1336   0.2866   0.0069
 D83  CAT   C  CR6   0   0.036  -6.6473   0.2030  -0.0011
 D83  CAU   C  CR6   0  -0.022   6.4040   0.2088  -0.0678
 D83  CAV   C  CR6   0   0.090  -3.8396  -0.0227  -0.0277
 D83  CAW   C  CR6   0   0.081  -2.3707  -0.1411  -0.0412
 D83  CAX   C  CR6   0   0.046   0.4421  -0.3674  -0.0736
 D83  CAY   C  CR5   0   0.378   1.8926  -0.5075  -0.0878
 D83  CAZ   C  CR56  0   0.083   4.0174  -1.2489  -0.0877
 D83  CBA   C  CR56  0   0.364   4.0259   0.1640  -0.0781
 D83  HNAA  H  H     0   0.324  -9.8045  -0.6060  -0.1223
 D83  HNAB  H  HNH2  0   0.382   9.5405   0.9456   0.7112
 D83  HNAC  H  HNH2  0   0.390   8.4820  -0.1761   1.4041
 D83  HNAD  H  HNH2  0   0.392  -9.6435   1.6182   0.3055
 D83  HNAE  H  HNH2  0   0.396  -8.1157   2.2181   0.6869
 D83  HNAF  H  H     0   0.330   7.0479   2.3181  -1.2470
 D83  HAE   H  HCR6  0   0.257  -6.6319  -1.8732   0.5299
 D83  HAF   H  HCR6  0   0.260  -6.2894   2.2538  -0.5669
 D83  HAG   H  HCR6  0   0.257  -4.1959  -2.0719   0.5304
 D83  HAH   H  HCR6  0   0.259  -3.8726   2.0549  -0.5881
 D83  HAI   H  HCR6  0   0.261  -2.0051   1.8272   0.7475
 D83  HAJ   H  HCR6  0   0.260  -2.3420  -2.1435  -0.8337
 D83  HAK   H  HCR6  0   0.255   0.4062   1.6366   0.7339
 D83  HAL   H  HCR6  0   0.258   0.0798  -2.3345  -0.8688
 D83  HAM   H  HCR6  0   0.255   7.3575  -1.7284  -0.0662
 D83  HAN   H  HCR6  0   0.251   5.2716  -3.0109  -0.0870
 D83  HAO   H  HCR6  0   0.267   5.1789   1.9850  -0.0618
 D83  HAP   H  HCR5  0   0.256   2.2802  -2.6636  -0.0823
 D83  HNAQ  H  HNR5  0   0.416   2.4347   1.5414  -0.1325
 D83  CAS   C  C     0   0.328   7.6815   0.9730  -0.0803

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
 D83  NAB  CAS   single    1.365  0.020  1.365
 D83  NAD  CAS   double    1.279  0.020  1.279
 D83  CAS  CAU   single    1.489  0.020  1.489
 D83  CAU  CAM   aromatic  1.411  0.020  1.411
 D83  CAU  CAO   aromatic  1.387  0.020  1.387
 D83  CAM  CAN   aromatic  1.378  0.020  1.378
 D83  CAO  CBA   aromatic  1.389  0.020  1.389
 D83  CAN  CAZ   aromatic  1.400  0.020  1.400
 D83  CBA  CAZ   aromatic  1.413  0.020  1.413
 D83  CBA  NAQ   aromatic  1.363  0.020  1.363
 D83  CAZ  CAP   aromatic  1.422  0.020  1.422
 D83  NAQ  CAY   aromatic  1.371  0.020  1.371
 D83  CAP  CAY   aromatic  1.374  0.020  1.374
 D83  CAY  CAX   single    1.457  0.020  1.457
 D83  CAX  CAL   aromatic  1.397  0.020  1.397
 D83  CAX  CAK   aromatic  1.396  0.020  1.396
 D83  CAL  CAJ   aromatic  1.382  0.020  1.382
 D83  CAK  CAI   aromatic  1.384  0.020  1.384
 D83  CAJ  CAW   aromatic  1.397  0.020  1.397
 D83  CAI  CAW   aromatic  1.395  0.020  1.395
 D83  CAW  CAV   single    1.474  0.020  1.474
 D83  CAV  CAG   aromatic  1.397  0.020  1.397
 D83  CAV  CAH   aromatic  1.395  0.020  1.395
 D83  CAG  CAE   aromatic  1.383  0.020  1.383
 D83  CAH  CAF   aromatic  1.386  0.020  1.386
 D83  CAE  CAT   aromatic  1.394  0.020  1.394
 D83  CAF  CAT   aromatic  1.393  0.020  1.393
 D83  CAT  CAR   single    1.489  0.020  1.489
 D83  NAC  CAR   single    1.365  0.020  1.365
 D83  CAR  NAA   double    1.278  0.020  1.278
 D83  NAA  HNAA  single    0.890  0.020  1.040
 D83  NAB  HNAB  single    0.890  0.020  1.040
 D83  NAB  HNAC  single    0.890  0.020  1.040
 D83  NAC  HNAD  single    0.890  0.020  1.040
 D83  NAC  HNAE  single    0.890  0.020  1.040
 D83  NAD  HNAF  single    0.890  0.020  1.040
 D83  CAE  HAE   single    0.930  0.020  1.080
 D83  CAF  HAF   single    0.930  0.020  1.080
 D83  CAG  HAG   single    0.930  0.020  1.080
 D83  CAH  HAH   single    0.930  0.020  1.080
 D83  CAI  HAI   single    0.930  0.020  1.080
 D83  CAJ  HAJ   single    0.930  0.020  1.080
 D83  CAK  HAK   single    0.930  0.020  1.080
 D83  CAL  HAL   single    0.930  0.020  1.080
 D83  CAM  HAM   single    0.930  0.020  1.080
 D83  CAN  HAN   single    0.930  0.020  1.080
 D83  CAO  HAO   single    0.930  0.020  1.080
 D83  CAP  HAP   single    0.930  0.020  1.080
 D83  NAQ  HNAQ  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
 D83  HNAA  NAA  CAR   111.19  3.000
 D83  HNAC  NAB  HNAB  114.17  3.000
 D83  HNAC  NAB  CAS   118.01  3.000
 D83  HNAB  NAB  CAS   116.00  3.000
 D83  HNAE  NAC  HNAD  113.57  3.000
 D83  HNAE  NAC  CAR   118.61  3.000
 D83  HNAD  NAC  CAR   117.33  3.000
 D83  HNAF  NAD  CAS   110.51  3.000
 D83  HAE   CAE  CAT   119.42  3.000
 D83  HAE   CAE  CAG   119.75  3.000
 D83  CAT   CAE  CAG   120.82  3.000
 D83  HAF   CAF  CAT   120.72  3.000
 D83  HAF   CAF  CAH   118.49  3.000
 D83  CAT   CAF  CAH   120.76  3.000
 D83  HAG   CAG  CAV   120.00  3.000
 D83  HAG   CAG  CAE   118.97  3.000
 D83  CAV   CAG  CAE   121.02  3.000
 D83  HAH   CAH  CAV   120.09  3.000
 D83  HAH   CAH  CAF   118.88  3.000
 D83  CAV   CAH  CAF   121.01  3.000
 D83  HAI   CAI  CAW   120.04  3.000
 D83  HAI   CAI  CAK   118.76  3.000
 D83  CAW   CAI  CAK   121.17  3.000
 D83  HAJ   CAJ  CAW   120.05  3.000
 D83  HAJ   CAJ  CAL   118.81  3.000
 D83  CAW   CAJ  CAL   121.11  3.000
 D83  HAK   CAK  CAX   120.79  3.000
 D83  HAK   CAK  CAI   118.34  3.000
 D83  CAX   CAK  CAI   120.85  3.000
 D83  HAL   CAL  CAX   119.96  3.000
 D83  HAL   CAL  CAJ   119.08  3.000
 D83  CAX   CAL  CAJ   120.95  3.000
 D83  HAM   CAM  CAU   119.43  3.000
 D83  HAM   CAM  CAN   119.06  3.000
 D83  CAU   CAM  CAN   121.49  3.000
 D83  HAN   CAN  CAZ   120.67  3.000
 D83  HAN   CAN  CAM   120.21  3.000
 D83  CAZ   CAN  CAM   119.12  3.000
 D83  HAO   CAO  CBA   120.82  3.000
 D83  HAO   CAO  CAU   121.25  3.000
 D83  CBA   CAO  CAU   117.91  3.000
 D83  HAP   CAP  CAZ   126.72  3.000
 D83  HAP   CAP  CAY   126.08  3.000
 D83  CAZ   CAP  CAY   107.17  3.000
 D83  HNAQ  NAQ  CBA   124.60  3.000
 D83  HNAQ  NAQ  CAY   125.36  3.000
 D83  CBA   NAQ  CAY   109.74  3.000
 D83  CAT   CAR  NAC   115.39  3.000
 D83  NAC   CAR  NAA   126.06  3.000
 D83  CAT   CAR  NAA   118.49  3.000
 D83  CAR   CAT  CAF   122.07  3.000
 D83  CAR   CAT  CAE   119.53  3.000
 D83  CAF   CAT  CAE   118.39  3.000
 D83  CAS   CAU  CAO   119.11  3.000
 D83  CAO   CAU  CAM   120.32  3.000
 D83  CAS   CAU  CAM   120.56  3.000
 D83  CAW   CAV  CAH   120.99  3.000
 D83  CAH   CAV  CAG   118.00  3.000
 D83  CAW   CAV  CAG   121.02  3.000
 D83  CAV   CAW  CAJ   121.03  3.000
 D83  CAV   CAW  CAI   121.11  3.000
 D83  CAJ   CAW  CAI   117.86  3.000
 D83  CAY   CAX  CAL   120.17  3.000
 D83  CAL   CAX  CAK   118.06  3.000
 D83  CAY   CAX  CAK   121.77  3.000
 D83  CAX   CAY  NAQ   121.99  3.000
 D83  CAX   CAY  CAP   129.15  3.000
 D83  NAQ   CAY  CAP   108.85  3.000
 D83  CBA   CAZ  CAP   106.81  3.000
 D83  CAP   CAZ  CAN   134.48  3.000
 D83  CBA   CAZ  CAN   118.71  3.000
 D83  CAZ   CBA  NAQ   107.43  3.000
 D83  NAQ   CBA  CAO   130.14  3.000
 D83  CAZ   CBA  CAO   122.43  3.000
 D83  CAU   CAS  NAD   124.81  3.000
 D83  CAU   CAS  NAB   114.92  3.000
 D83  NAD   CAS  NAB   120.24  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
 D83  CONST_01  CAW   CAV  CAG  CAE  180.00   0.0  0
 D83  CONST_02  CAH   CAV  CAG  CAE    0.00   0.0  0
 D83  CONST_03  CAH   CAF  CAT  CAE    0.00   0.0  0
 D83  CONST_04  CAW   CAV  CAH  CAF  180.00   0.0  0
 D83  CONST_05  CAG   CAV  CAH  CAF    0.00   0.0  0
 D83  CONST_06  CAG   CAE  CAT  CAF    0.00   0.0  0
 D83  CONST_11  CAY   CAX  CAK  CAI  180.00   0.0  0
 D83  CONST_12  CAL   CAX  CAK  CAI    0.00   0.0  0
 D83  CONST_13  CAL   CAJ  CAW  CAI    0.00   0.0  0
 D83  CONST_14  CAY   CAX  CAL  CAJ  180.00   0.0  0
 D83  CONST_15  CAK   CAX  CAL  CAJ    0.00   0.0  0
 D83  CONST_16  CAK   CAI  CAW  CAJ    0.00   0.0  0
 D83  CONST_19  CAV   CAW  CAI  CAK  180.00   0.0  0
 D83  CONST_22  CAV   CAW  CAJ  CAL  180.00   0.0  0
 D83  CONST_23  CBA   CAO  CAU  CAM    0.00   0.0  0
 D83  CONST_24  CBA   CAZ  CAN  CAM    0.00   0.0  0
 D83  CONST_25  CAP   CAZ  CAN  CAM  180.00   0.0  0
 D83  CONST_26  CAO   CAU  CAM  CAN    0.00   0.0  0
 D83  CONST_27  CAO   CBA  CAZ  CAN    0.00   0.0  0
 D83  CONST_28  NAQ   CBA  CAZ  CAN  180.00   0.0  0
 D83  CONST_29  CAY   CAP  CAZ  CAN  180.00   0.0  0
 D83  CONST_30  CAP   CAZ  CBA  CAO  180.00   0.0  0
 D83  CONST_31  CAY   NAQ  CBA  CAO  180.00   0.0  0
 D83  CONST_32  NAQ   CBA  CAZ  CAP    0.00   0.0  0
 D83  CONST_33  CBA   NAQ  CAY  CAP    0.00   0.0  0
 D83  CONST_34  CAU   CAO  CBA  NAQ  180.00   0.0  0
 D83  CONST_35  CAZ   CAP  CAY  NAQ    0.00   0.0  0
 D83  CONST_36  CAV   CAG  CAE  CAT    0.00   0.0  0
 D83  CONST_37  CAV   CAH  CAF  CAT    0.00   0.0  0
 D83  CONST_38  CAZ   CAN  CAM  CAU    0.00   0.0  0
 D83  CONST_39  CAZ   CBA  CAO  CAU    0.00   0.0  0
 D83  CONST_40  CAX   CAL  CAJ  CAW    0.00   0.0  0
 D83  CONST_41  CAX   CAK  CAI  CAW    0.00   0.0  0
 D83  CONST_42  CBA   NAQ  CAY  CAX  180.00   0.0  0
 D83  CONST_43  CAZ   CAP  CAY  CAX  180.00   0.0  0
 D83  CONST_44  CAZ   CBA  NAQ  CAY    0.00   0.0  0
 D83  CONST_45  CBA   CAZ  CAP  CAY    0.00   0.0  0
 D83  CONST_46  CAR   CAT  CAE  CAG  180.00   0.0  0
 D83  CONST_47  CAR   CAT  CAF  CAH  180.00   0.0  0
 D83  CONST_48  CAS   CAU  CAM  CAN  180.00   0.0  0
 D83  CONST_49  CBA   CAO  CAU  CAS  180.00   0.0  0
 D83  CONST_50  HAF   CAF  CAT  CAE  180.00   0.0  0
 D83  CONST_51  HAE   CAE  CAT  CAF  180.00   0.0  0
 D83  CONST_52  HAH   CAH  CAV  CAG  180.00   0.0  0
 D83  CONST_53  HAG   CAG  CAV  CAH  180.00   0.0  0
 D83  CONST_54  HAJ   CAJ  CAW  CAI  180.00   0.0  0
 D83  CONST_55  HAI   CAI  CAW  CAJ  180.00   0.0  0
 D83  CONST_56  HAL   CAL  CAX  CAK  180.00   0.0  0
 D83  CONST_57  HAK   CAK  CAX  CAL  180.00   0.0  0
 D83  CONST_58  HAO   CAO  CAU  CAM  180.00   0.0  0
 D83  CONST_59  HAP   CAP  CAZ  CAN    0.00   0.0  0
 D83  CONST_60  HAM   CAM  CAU  CAO  180.00   0.0  0
 D83  CONST_61  HNAQ  NAQ  CBA  CAO    0.00   0.0  0
 D83  CONST_62  HAN   CAN  CAZ  CAP    0.00   0.0  0
 D83  CONST_63  HNAD  NAC  CAR  CAT  180.00   0.0  0
 D83  CONST_65  HNAA  NAA  CAR  CAT  180.00   0.0  0
 D83  CONST_66  HNAB  NAB  CAS  CAU  180.00   0.0  0
 D83  CONST_68  HNAF  NAD  CAS  CAU    0.00   0.0  0
 D83  Var_01    CAE   CAT  CAR  NAA  -23.62  30.0  2
 D83  Var_02    CAM   CAU  CAS  NAB  -33.66  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
 D83  plan-1  CAE   0.020
 D83  plan-1  CAF   0.020
 D83  plan-1  CAG   0.020
 D83  plan-1  CAH   0.020
 D83  plan-1  CAR   0.020
 D83  plan-1  CAT   0.020
 D83  plan-1  CAV   0.020
 D83  plan-1  CAW   0.020
 D83  plan-1  HAE   0.020
 D83  plan-1  HAF   0.020
 D83  plan-1  HAG   0.020
 D83  plan-1  HAH   0.020
 D83  plan-2  CAI   0.020
 D83  plan-2  CAJ   0.020
 D83  plan-2  CAK   0.020
 D83  plan-2  CAL   0.020
 D83  plan-2  CAV   0.020
 D83  plan-2  CAW   0.020
 D83  plan-2  CAX   0.020
 D83  plan-2  CAY   0.020
 D83  plan-2  HAI   0.020
 D83  plan-2  HAJ   0.020
 D83  plan-2  HAK   0.020
 D83  plan-2  HAL   0.020
 D83  plan-3  CAM   0.020
 D83  plan-3  CAN   0.020
 D83  plan-3  CAO   0.020
 D83  plan-3  CAP   0.020
 D83  plan-3  NAQ   0.020
 D83  plan-3  CAU   0.020
 D83  plan-3  CAX   0.020
 D83  plan-3  CAY   0.020
 D83  plan-3  CAZ   0.020
 D83  plan-3  CBA   0.020
 D83  plan-3  HAM   0.020
 D83  plan-3  HAN   0.020
 D83  plan-3  HAO   0.020
 D83  plan-3  HAP   0.020
 D83  plan-3  HNAQ  0.020
 D83  plan-3  CAS   0.020
 D83  plan-4  NAA   0.020
 D83  plan-4  NAC   0.020
 D83  plan-4  CAR   0.020
 D83  plan-4  CAT   0.020
 D83  plan-4  HNAA  0.020
 D83  plan-4  HNAD  0.020
 D83  plan-4  HNAE  0.020
 D83  plan-5  NAB   0.020
 D83  plan-5  NAD   0.020
 D83  plan-5  CAU   0.020
 D83  plan-5  HNAB  0.020
 D83  plan-5  HNAC  0.020
 D83  plan-5  HNAF  0.020
 D83  plan-5  CAS   0.020

