# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 09:50:19 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 5-[(1E)-N-carbamimidoylethanehydrazonoyl]-N-1H-indol-6-yl-1H-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=N\NC(N)=N)/c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH]c4c3
#
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
 YIQ  YIQ  5-[(1E)-N-carbamimidoylethanehydrazonoyl]-N-1H-indol-6-yl-1H-indole-2-carboxamide  ligand  47  28  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YIQ
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
 YIQ  CAU   C  CR16  0  -0.389  -5.0133   0.9118  -0.2879
 YIQ  CAV   C  CR56  0   0.382  -6.4034   0.8864  -0.1789
 YIQ  NAG   N  NR15  0  -0.684  -7.3099   1.8581  -0.4811
 YIQ  CAZ   C  CR15  0  -0.034  -8.5723   1.4006  -0.2227
 YIQ  CBA   C  CR15  0  -0.413  -8.5106   0.1232   0.2536
 YIQ  CAW   C  CR56  0   0.042  -7.1262  -0.2308   0.2907
 YIQ  CAX   C  CR16  0  -0.330  -6.4072  -1.3708   0.6656
 YIQ  CAY   C  CR16  0  -0.366  -5.0347  -1.3628   0.5674
 YIQ  CAT   C  CR6   0   0.361  -4.3311  -0.2323   0.0943
 YIQ  NAF   N  NH1   0  -0.762  -2.9370  -0.3715   0.0190
 YIQ  CAS   C  C     0   0.511  -1.9973   0.5926  -0.1360
 YIQ  OBB   O  O     0  -0.462  -2.2345   1.7878  -0.2004
 YIQ  CAQ   C  CR5   0   0.214  -0.6081   0.0994  -0.2063
 YIQ  NAE   N  NR15  0  -0.745  -0.2558  -1.1837  -0.5544
 YIQ  CAR   C  CR15  0  -0.398   0.5180   0.8158   0.0939
 YIQ  CAO   C  CR56  0   0.098   1.6263  -0.0627  -0.0789
 YIQ  CAP   C  CR16  0  -0.390   3.0060   0.0777   0.0907
 YIQ  CAN   C  CR56  0   0.344   1.0990  -1.3023  -0.5024
 YIQ  CAM   C  CR16  0  -0.291   1.9237  -2.3891  -0.7865
 YIQ  CAL   C  CR16  0  -0.325   3.2794  -2.2205  -0.6107
 YIQ  CAK   C  CR6   0   0.043   3.8400  -0.9997  -0.1677
 YIQ  CAI   C  C     0   0.192   5.3036  -0.8757   0.0015
 YIQ  CAJ   C  CH3   0  -0.800   6.1297  -2.0994   0.2825
 YIQ  NAD   N  N     0  -0.208   5.7926   0.3023  -0.0875
 YIQ  NAC   N  NH1   0  -0.530   7.1084   0.4748   0.0844
 YIQ  CAH   C  C     0   0.557   7.6734   1.7260  -0.0506
 YIQ  NAB   N  NH2   0  -0.841   9.0355   1.6892   0.1545
 YIQ  NAA   N  N     0  -0.681   6.9733   2.7420  -0.3727
 YIQ  HAU   H  HCR6  0   0.280  -4.5074   1.7884  -0.6593
 YIQ  HAG   H  HNR5  0   0.410  -7.0903   2.7704  -0.8442
 YIQ  HAZ   H  HCR5  0   0.280  -9.4286   2.0301  -0.4029
 YIQ  HBA   H  HCR5  0   0.248  -9.3499  -0.4901   0.5401
 YIQ  HAX   H  HCR6  0   0.251  -6.9154  -2.2538   1.0318
 YIQ  HAY   H  HCR6  0   0.263  -4.4756  -2.2432   0.8621
 YIQ  HAF   H  HNH1  0   0.415  -2.6043  -1.2999   0.2316
 YIQ  HAE   H  HNR5  0   0.417  -0.8695  -1.8786  -0.9491
 YIQ  HAR   H  HCR5  0   0.261   0.5436   1.8409   0.4274
 YIQ  HAP   H  HCR6  0   0.250   3.4214   1.0164   0.4342
 YIQ  HAM   H  HCR6  0   0.266   1.5206  -3.3325  -1.1305
 YIQ  HAL   H  HCR6  0   0.257   3.9292  -3.0561  -0.8355
 YIQ  HAJ1  H  HCH3  0   0.269   6.7203  -2.3972  -0.5882
 YIQ  HAJ2  H  HCH3  0   0.261   6.8289  -1.9204   1.1027
 YIQ  HAJ3  H  HCH3  0   0.268   5.5188  -2.9499   0.5714
 YIQ  HAB1  H  HNH2  0   0.388   9.3747   1.0073   0.8165
 YIQ  HAB2  H  HNH2  0   0.392   9.4640   2.5889   0.3023
 YIQ  HAA   H  H     0   0.322   7.5517   3.5742  -0.3749
 YIQ  HAC   H  HNH1  0   0.406   7.7280  -0.3225   0.1311

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
 YIQ  CAU  CAV   aromatic  1.395  0.020  1.395
 YIQ  CAU  CAT   aromatic  1.386  0.020  1.386
 YIQ  CAV  NAG   aromatic  1.363  0.020  1.363
 YIQ  CAV  CAW   aromatic  1.411  0.020  1.411
 YIQ  NAG  CAZ   aromatic  1.367  0.020  1.367
 YIQ  CAZ  CBA   aromatic  1.365  0.020  1.365
 YIQ  CBA  CAW   aromatic  1.429  0.020  1.429
 YIQ  CAW  CAX   aromatic  1.399  0.020  1.399
 YIQ  CAX  CAY   aromatic  1.376  0.020  1.376
 YIQ  CAY  CAT   aromatic  1.413  0.020  1.413
 YIQ  CAT  NAF   single    1.403  0.020  1.403
 YIQ  NAF  CAS   single    1.355  0.020  1.355
 YIQ  CAS  OBB   double    1.220  0.020  1.220
 YIQ  CAS  CAQ   single    1.476  0.020  1.476
 YIQ  CAQ  NAE   aromatic  1.375  0.020  1.375
 YIQ  CAQ  CAR   aromatic  1.368  0.020  1.368
 YIQ  NAE  CAN   aromatic  1.361  0.020  1.361
 YIQ  CAR  CAO   aromatic  1.425  0.020  1.425
 YIQ  CAO  CAP   aromatic  1.397  0.020  1.397
 YIQ  CAO  CAN   aromatic  1.412  0.020  1.412
 YIQ  CAP  CAK   aromatic  1.387  0.020  1.387
 YIQ  CAN  CAM   aromatic  1.394  0.020  1.394
 YIQ  CAM  CAL   aromatic  1.377  0.020  1.377
 YIQ  CAL  CAK   aromatic  1.415  0.020  1.415
 YIQ  CAK  CAI   single    1.479  0.020  1.479
 YIQ  CAI  CAJ   single    1.503  0.020  1.503
 YIQ  CAI  NAD   double    1.279  0.020  1.279
 YIQ  NAD  NAC   single    1.338  0.020  1.338
 YIQ  NAC  CAH   single    1.379  0.020  1.379
 YIQ  CAH  NAB   single    1.378  0.020  1.378
 YIQ  CAH  NAA   double    1.275  0.020  1.275
 YIQ  CAU  HAU   single    0.930  0.020  1.080
 YIQ  NAG  HAG   single    0.860  0.020  1.020
 YIQ  CAZ  HAZ   single    0.930  0.020  1.080
 YIQ  CBA  HBA   single    0.930  0.020  1.080
 YIQ  CAX  HAX   single    0.930  0.020  1.080
 YIQ  CAY  HAY   single    0.930  0.020  1.080
 YIQ  NAF  HAF   single    0.860  0.020  1.020
 YIQ  NAE  HAE   single    0.860  0.020  1.020
 YIQ  CAR  HAR   single    0.930  0.020  1.080
 YIQ  CAP  HAP   single    0.930  0.020  1.080
 YIQ  CAM  HAM   single    0.930  0.020  1.080
 YIQ  CAL  HAL   single    0.930  0.020  1.080
 YIQ  CAJ  HAJ1  single    0.970  0.020  1.090
 YIQ  CAJ  HAJ2  single    0.970  0.020  1.090
 YIQ  CAJ  HAJ3  single    0.970  0.020  1.090
 YIQ  NAB  HAB1  single    0.890  0.020  1.040
 YIQ  NAB  HAB2  single    0.890  0.020  1.040
 YIQ  NAA  HAA   single    0.890  0.020  1.040
 YIQ  NAC  HAC   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
 YIQ  HAU   CAU  CAT   122.36  3.000
 YIQ  HAU   CAU  CAV   120.63  3.000
 YIQ  CAT   CAU  CAV   117.01  3.000
 YIQ  CAW   CAV  NAG   107.31  3.000
 YIQ  CAW   CAV  CAU   123.44  3.000
 YIQ  NAG   CAV  CAU   129.25  3.000
 YIQ  HAG   NAG  CAZ   124.97  3.000
 YIQ  HAG   NAG  CAV   125.54  3.000
 YIQ  CAZ   NAG  CAV   109.49  3.000
 YIQ  HAZ   CAZ  CBA   129.86  3.000
 YIQ  HAZ   CAZ  NAG   120.42  3.000
 YIQ  CBA   CAZ  NAG   109.72  3.000
 YIQ  HBA   CBA  CAW   127.30  3.000
 YIQ  HBA   CBA  CAZ   126.15  3.000
 YIQ  CAW   CBA  CAZ   106.54  3.000
 YIQ  CAX   CAW  CBA   134.96  3.000
 YIQ  CAX   CAW  CAV   118.10  3.000
 YIQ  CBA   CAW  CAV   106.94  3.000
 YIQ  HAX   CAX  CAY   119.80  3.000
 YIQ  HAX   CAX  CAW   120.94  3.000
 YIQ  CAY   CAX  CAW   119.26  3.000
 YIQ  HAY   CAY  CAT   118.95  3.000
 YIQ  HAY   CAY  CAX   119.37  3.000
 YIQ  CAT   CAY  CAX   121.68  3.000
 YIQ  NAF   CAT  CAY   115.68  3.000
 YIQ  NAF   CAT  CAU   123.80  3.000
 YIQ  CAY   CAT  CAU   120.51  3.000
 YIQ  HAF   NAF  CAS   116.75  3.000
 YIQ  HAF   NAF  CAT   114.06  3.000
 YIQ  CAS   NAF  CAT   128.65  3.000
 YIQ  CAQ   CAS  OBB   120.52  3.000
 YIQ  CAQ   CAS  NAF   114.86  3.000
 YIQ  OBB   CAS  NAF   124.62  3.000
 YIQ  CAR   CAQ  NAE   109.46  3.000
 YIQ  CAR   CAQ  CAS   126.11  3.000
 YIQ  NAE   CAQ  CAS   124.40  3.000
 YIQ  HAE   NAE  CAN   124.14  3.000
 YIQ  HAE   NAE  CAQ   125.91  3.000
 YIQ  CAN   NAE  CAQ   109.07  3.000
 YIQ  HAR   CAR  CAO   127.25  3.000
 YIQ  HAR   CAR  CAQ   125.82  3.000
 YIQ  CAO   CAR  CAQ   106.91  3.000
 YIQ  CAN   CAO  CAP   119.56  3.000
 YIQ  CAN   CAO  CAR   106.69  3.000
 YIQ  CAP   CAO  CAR   133.75  3.000
 YIQ  HAP   CAP  CAK   120.14  3.000
 YIQ  HAP   CAP  CAO   120.30  3.000
 YIQ  CAK   CAP  CAO   119.55  3.000
 YIQ  CAM   CAN  CAO   121.66  3.000
 YIQ  CAM   CAN  NAE   130.48  3.000
 YIQ  CAO   CAN  NAE   107.86  3.000
 YIQ  HAM   CAM  CAL   120.93  3.000
 YIQ  HAM   CAM  CAN   121.62  3.000
 YIQ  CAL   CAM  CAN   117.45  3.000
 YIQ  HAL   CAL  CAK   119.57  3.000
 YIQ  HAL   CAL  CAM   118.03  3.000
 YIQ  CAK   CAL  CAM   122.39  3.000
 YIQ  CAI   CAK  CAL   120.03  3.000
 YIQ  CAI   CAK  CAP   120.59  3.000
 YIQ  CAL   CAK  CAP   119.38  3.000
 YIQ  NAD   CAI  CAJ   123.57  3.000
 YIQ  NAD   CAI  CAK   116.61  3.000
 YIQ  CAJ   CAI  CAK   119.82  3.000
 YIQ  HAJ3  CAJ  HAJ2  106.76  3.000
 YIQ  HAJ3  CAJ  HAJ1  107.59  3.000
 YIQ  HAJ2  CAJ  HAJ1  107.27  3.000
 YIQ  HAJ3  CAJ  CAI   112.22  3.000
 YIQ  HAJ2  CAJ  CAI   111.02  3.000
 YIQ  HAJ1  CAJ  CAI   111.71  3.000
 YIQ  NAC   NAD  CAI   119.08  3.000
 YIQ  HAC   NAC  CAH   117.96  3.000
 YIQ  HAC   NAC  NAD   120.46  3.000
 YIQ  CAH   NAC  NAD   120.47  3.000
 YIQ  NAA   CAH  NAB   126.98  3.000
 YIQ  NAA   CAH  NAC   121.50  3.000
 YIQ  NAB   CAH  NAC   111.48  3.000
 YIQ  HAB2  NAB  HAB1  111.35  3.000
 YIQ  HAB2  NAB  CAH   114.74  3.000
 YIQ  HAB1  NAB  CAH   116.61  3.000
 YIQ  HAA   NAA  CAH   109.97  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
 YIQ  CONST_01  CAZ   NAG  CAV  CAU  180.00   0.0  0
 YIQ  CONST_02  CBA   CAW  CAV  CAU  180.00   0.0  0
 YIQ  CONST_03  CAX   CAW  CAV  CAU    0.00   0.0  0
 YIQ  CONST_04  CAX   CAY  CAT  CAU    0.00   0.0  0
 YIQ  CONST_05  CAY   CAT  CAU  CAV    0.00   0.0  0
 YIQ  CONST_06  CBA   CAZ  NAG  CAV    0.00   0.0  0
 YIQ  CONST_07  CAZ   CBA  CAW  CAV    0.00   0.0  0
 YIQ  CONST_08  CAY   CAX  CAW  CAV    0.00   0.0  0
 YIQ  CONST_09  CAT   CAU  CAV  NAG  180.00   0.0  0
 YIQ  CONST_10  CBA   CAW  CAV  NAG    0.00   0.0  0
 YIQ  CONST_11  CAX   CAW  CAV  NAG  180.00   0.0  0
 YIQ  CONST_12  CAW   CBA  CAZ  NAG    0.00   0.0  0
 YIQ  CONST_13  CAW   CAV  NAG  CAZ    0.00   0.0  0
 YIQ  CONST_14  CAX   CAW  CBA  CAZ  180.00   0.0  0
 YIQ  CONST_15  CAY   CAX  CAW  CBA  180.00   0.0  0
 YIQ  CONST_16  CAT   CAU  CAV  CAW    0.00   0.0  0
 YIQ  CONST_17  CAT   CAY  CAX  CAW    0.00   0.0  0
 YIQ  CONST_18  CAO   CAN  NAE  CAQ    0.00   0.0  0
 YIQ  CONST_19  CAM   CAN  NAE  CAQ  180.00   0.0  0
 YIQ  CONST_20  CAP   CAO  CAR  CAQ  180.00   0.0  0
 YIQ  CONST_21  CAN   CAO  CAR  CAQ    0.00   0.0  0
 YIQ  CONST_22  CAO   CAR  CAQ  NAE    0.00   0.0  0
 YIQ  CONST_23  CAR   CAO  CAN  NAE    0.00   0.0  0
 YIQ  CONST_24  CAP   CAO  CAN  NAE  180.00   0.0  0
 YIQ  CONST_25  CAL   CAM  CAN  NAE  180.00   0.0  0
 YIQ  CONST_26  CAN   NAE  CAQ  CAR    0.00   0.0  0
 YIQ  CONST_27  CAK   CAP  CAO  CAR  180.00   0.0  0
 YIQ  CONST_28  CAM   CAN  CAO  CAR  180.00   0.0  0
 YIQ  CONST_29  CAL   CAK  CAP  CAO    0.00   0.0  0
 YIQ  CONST_30  CAL   CAM  CAN  CAO    0.00   0.0  0
 YIQ  CONST_31  CAM   CAN  CAO  CAP    0.00   0.0  0
 YIQ  CONST_32  CAM   CAL  CAK  CAP    0.00   0.0  0
 YIQ  CONST_33  CAK   CAP  CAO  CAN    0.00   0.0  0
 YIQ  CONST_34  CAK   CAL  CAM  CAN    0.00   0.0  0
 YIQ  CONST_35  NAF   CAT  CAU  CAV  180.00   0.0  0
 YIQ  CONST_36  NAF   CAT  CAY  CAX  180.00   0.0  0
 YIQ  CONST_37  CAN   NAE  CAQ  CAS  180.00   0.0  0
 YIQ  CONST_38  CAO   CAR  CAQ  CAS  180.00   0.0  0
 YIQ  CONST_39  CAI   CAK  CAP  CAO  180.00   0.0  0
 YIQ  CONST_40  CAI   CAK  CAL  CAM  180.00   0.0  0
 YIQ  CONST_41  HAG   NAG  CAV  CAU    0.00   0.0  0
 YIQ  CONST_42  HAY   CAY  CAT  CAU  180.00   0.0  0
 YIQ  CONST_43  HAZ   CAZ  NAG  CAV  180.00   0.0  0
 YIQ  CONST_44  HBA   CBA  CAW  CAV  180.00   0.0  0
 YIQ  CONST_45  HAX   CAX  CAW  CAV  180.00   0.0  0
 YIQ  CONST_46  HAU   CAU  CAV  NAG    0.00   0.0  0
 YIQ  CONST_47  HAR   CAR  CAQ  NAE  180.00   0.0  0
 YIQ  CONST_48  HAM   CAM  CAN  NAE    0.00   0.0  0
 YIQ  CONST_49  HAE   NAE  CAQ  CAR  180.00   0.0  0
 YIQ  CONST_50  HAP   CAP  CAO  CAR    0.00   0.0  0
 YIQ  CONST_51  HAL   CAL  CAK  CAP  180.00   0.0  0
 YIQ  CONST_52  CAQ   CAS  NAF  CAT  180.00   0.0  0
 YIQ  CONST_54  CAS   NAF  CAT  CAY  180.00   0.0  0
 YIQ  CONST_55  HAF   NAF  CAT  CAU  180.00   0.0  0
 YIQ  CONST_56  OBB   CAS  NAF  CAT    0.00   0.0  0
 YIQ  CONST_57  NAB   CAH  NAC  NAD  180.00   0.0  0
 YIQ  CONST_58  NAA   CAH  NAC  NAD    0.00   0.0  0
 YIQ  CONST_60  HAB2  NAB  CAH  NAC  180.00   0.0  0
 YIQ  CONST_61  HAA   NAA  CAH  NAC  180.00   0.0  0
 YIQ  CONST_62  HAC   NAC  CAH  NAB    0.00   0.0  0
 YIQ  Var_01    NAE   CAQ  CAS  NAF   21.90  30.0  2
 YIQ  Var_02    CAJ   CAI  CAK  CAP  154.71  30.0  2
 YIQ  Var_03    HAJ1  CAJ  CAI  CAK  107.08  30.0  3
 YIQ  Var_04    CAH   NAC  NAD  CAI  177.77  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
 YIQ  plan-1  CAU   0.020
 YIQ  plan-1  CAV   0.020
 YIQ  plan-1  NAG   0.020
 YIQ  plan-1  CAZ   0.020
 YIQ  plan-1  CBA   0.020
 YIQ  plan-1  CAW   0.020
 YIQ  plan-1  CAX   0.020
 YIQ  plan-1  CAY   0.020
 YIQ  plan-1  CAT   0.020
 YIQ  plan-1  NAF   0.020
 YIQ  plan-1  HAU   0.020
 YIQ  plan-1  HAG   0.020
 YIQ  plan-1  HAZ   0.020
 YIQ  plan-1  HBA   0.020
 YIQ  plan-1  HAX   0.020
 YIQ  plan-1  HAY   0.020
 YIQ  plan-2  CAS   0.020
 YIQ  plan-2  CAQ   0.020
 YIQ  plan-2  NAE   0.020
 YIQ  plan-2  CAR   0.020
 YIQ  plan-2  CAO   0.020
 YIQ  plan-2  CAP   0.020
 YIQ  plan-2  CAN   0.020
 YIQ  plan-2  CAM   0.020
 YIQ  plan-2  CAL   0.020
 YIQ  plan-2  CAK   0.020
 YIQ  plan-2  CAI   0.020
 YIQ  plan-2  HAE   0.020
 YIQ  plan-2  HAR   0.020
 YIQ  plan-2  HAP   0.020
 YIQ  plan-2  HAM   0.020
 YIQ  plan-2  HAL   0.020
 YIQ  plan-3  CAT   0.020
 YIQ  plan-3  NAF   0.020
 YIQ  plan-3  CAS   0.020
 YIQ  plan-3  OBB   0.020
 YIQ  plan-3  CAQ   0.020
 YIQ  plan-3  HAF   0.020
 YIQ  plan-4  NAD   0.020
 YIQ  plan-4  NAC   0.020
 YIQ  plan-4  CAH   0.020
 YIQ  plan-4  NAB   0.020
 YIQ  plan-4  NAA   0.020
 YIQ  plan-4  HAB1  0.020
 YIQ  plan-4  HAB2  0.020
 YIQ  plan-4  HAA   0.020
 YIQ  plan-4  HAC   0.020
 YIQ  plan-5  CAK   0.020
 YIQ  plan-5  CAI   0.020
 YIQ  plan-5  CAJ   0.020
 YIQ  plan-5  NAD   0.020
 YIQ  plan-5  NAC   0.020

