# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 08:03:13 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: (2E)-2-(1-{4-[({4-[(1E)-N-carbamimidoylethanehydrazonoyl]phenyl}carbamoyl)amino]phenyl}ethylidene)hydrazinecarboximidamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C(=N/NC(N)=N)c1ccc(NC(=O)Nc2ccc(cc2)\C(C)=N\NC(N)=N)cc1
#
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
 ZAT  ZAT  '(2E)-2-(1-{4-[({4-[(1E)-N-carbamimidoylethanehydrazonoyl]phenyl}carbamoyl)amino]phenyl}ethylidene)hydrazinecarboximidamide (non-preferred name)'  ligand  54  30  .  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_ZAT
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
 ZAT  NAA   N  N     0  -0.715  41.9789  -28.4464  -0.4444
 ZAT  CAK   C  C     0   0.563  41.3609  -28.5240   0.6748
 ZAT  NAB   N  NH2   0  -0.833  40.9862  -27.5017   1.4943
 ZAT  NAC   N  NH1   0  -0.504  40.9707  -29.7790   1.0921
 ZAT  NAD   N  N     0  -0.236  40.3961  -29.9583   2.2828
 ZAT  CAL   C  C     0   0.199  40.0512  -31.1331   2.6557
 ZAT  CAM   C  CH3   0  -0.793  40.2585  -32.3506   1.8027
 ZAT  CAN   C  CR6   0   0.051  39.4287  -31.2422   3.9878
 ZAT  CAS   C  CR16  0  -0.279  39.6085  -30.2460   4.9530
 ZAT  CAR   C  CR16  0  -0.329  39.0142  -30.3376   6.1939
 ZAT  CAO   C  CR16  0  -0.314  38.6166  -32.3215   4.3311
 ZAT  CAP   C  CR16  0  -0.288  38.0015  -32.4204   5.5706
 ZAT  CAQ   C  CR6   0   0.363  38.2000  -31.4258   6.5267
 ZAT  NAE   N  NH1   0  -0.791  37.6109  -31.4150   7.7903
 ZAT  CAT   C  C     0   0.744  37.1287  -32.4895   8.4901
 ZAT  OBD   O  O     0  -0.493  37.1486  -33.6324   8.0709
 ZAT  NAF   N  NH1   0  -0.793  36.6222  -32.1298   9.7097
 ZAT  CAU   C  CR6   0   0.366  36.0732  -32.9476  10.6943
 ZAT  CAZ   C  CR16  0  -0.299  35.9615  -34.3352  10.6201
 ZAT  CAY   C  CR16  0  -0.312  35.3882  -35.0416  11.6688
 ZAT  CAV   C  CR16  0  -0.336  35.5997  -32.3075  11.8471
 ZAT  CAW   C  CR16  0  -0.277  35.0382  -33.0236  12.8813
 ZAT  CAX   C  CR6   0   0.049  34.9148  -34.4164  12.8195
 ZAT  CBA   C  C     0   0.202  34.3266  -35.1758  13.9382
 ZAT  CBB   C  CH3   0  -0.794  33.7963  -36.5645  13.7331
 ZAT  NAG   N  N     0  -0.239  34.2881  -34.5790  15.0697
 ZAT  NAH   N  NH1   0  -0.504  33.7581  -35.1885  16.1321
 ZAT  CBC   C  C     0   0.561  33.7344  -34.5656  17.3623
 ZAT  NAJ   N  N     0  -0.715  33.2932  -35.2447  18.3547
 ZAT  NAI   N  NH2   0  -0.832  34.1379  -33.2638  17.3552
 ZAT  HAA   H  H     0   0.323  42.1915  -27.4831  -0.6728
 ZAT  HAB1  H  HNH2  0   0.396  40.7228  -27.7370   2.4376
 ZAT  HAB2  H  HNH2  0   0.394  41.5001  -26.6421   1.4008
 ZAT  HAC   H  HNH1  0   0.402  41.1807  -30.5468   0.4678
 ZAT  HAM1  H  HCH3  0   0.268  39.6370  -32.3180   0.9038
 ZAT  HAM2  H  HCH3  0   0.265  41.2986  -32.4256   1.4744
 ZAT  HAM3  H  HCH3  0   0.269  40.0307  -33.2730   2.3279
 ZAT  HAS   H  HCR6  0   0.256  40.2398  -29.3948   4.7356
 ZAT  HAO   H  HCR6  0   0.255  38.4244  -33.1087   3.6139
 ZAT  HAR   H  HCR6  0   0.270  39.1907  -29.5580   6.9257
 ZAT  HAP   H  HCR6  0   0.274  37.3656  -33.2672   5.7707
 ZAT  HAE   H  HNH1  0   0.414  37.6635  -30.5301   8.2719
 ZAT  HAF   H  HNH1  0   0.416  36.6221  -31.1474   9.9393
 ZAT  HAZ   H  HCR6  0   0.281  36.3163  -34.8771   9.7599
 ZAT  HAV   H  HCR6  0   0.269  35.6678  -31.2286  11.9283
 ZAT  HAY   H  HCR6  0   0.253  35.3336  -36.1176  11.5683
 ZAT  HAW   H  HCR6  0   0.256  34.6756  -32.4902  13.7497
 ZAT  HBB1  H  HCH3  0   0.269  33.7949  -36.8619  12.6890
 ZAT  HBB2  H  HCH3  0   0.267  34.3789  -37.3047  14.2875
 ZAT  HBB3  H  HCH3  0   0.265  32.7635  -36.6403  14.0829
 ZAT  HAH   H  HNH1  0   0.402  33.4461  -36.1503  16.1097
 ZAT  HAJ   H  H     0   0.323  33.3049  -34.6905  19.2021
 ZAT  HAI1  H  HNH2  0   0.397  34.7087  -32.9616  16.5822
 ZAT  HAI2  H  HNH2  0   0.394  34.3904  -32.8697  18.2455

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
 ZAT  NAA  CAK   double    1.281  0.020  1.281
 ZAT  CAK  NAB   single    1.363  0.020  1.363
 ZAT  CAK  NAC   single    1.379  0.020  1.379
 ZAT  NAC  NAD   single    1.334  0.020  1.334
 ZAT  NAD  CAL   double    1.280  0.020  1.280
 ZAT  CAL  CAM   single    1.501  0.020  1.501
 ZAT  CAL  CAN   single    1.474  0.020  1.474
 ZAT  CAN  CAS   aromatic  1.399  0.020  1.399
 ZAT  CAN  CAO   aromatic  1.394  0.020  1.394
 ZAT  CAS  CAR   aromatic  1.379  0.020  1.379
 ZAT  CAR  CAQ   aromatic  1.399  0.020  1.399
 ZAT  CAO  CAP   aromatic  1.387  0.020  1.387
 ZAT  CAP  CAQ   aromatic  1.394  0.020  1.394
 ZAT  CAQ  NAE   single    1.394  0.020  1.394
 ZAT  NAE  CAT   single    1.370  0.020  1.370
 ZAT  CAT  OBD   double    1.217  0.020  1.217
 ZAT  CAT  NAF   single    1.369  0.020  1.369
 ZAT  NAF  CAU   single    1.393  0.020  1.393
 ZAT  CAU  CAZ   aromatic  1.394  0.020  1.394
 ZAT  CAU  CAV   aromatic  1.401  0.020  1.401
 ZAT  CAZ  CAY   aromatic  1.388  0.020  1.388
 ZAT  CAY  CAX   aromatic  1.393  0.020  1.393
 ZAT  CAV  CAW   aromatic  1.378  0.020  1.378
 ZAT  CAW  CAX   aromatic  1.400  0.020  1.400
 ZAT  CAX  CBA   single    1.475  0.020  1.475
 ZAT  CBA  CBB   single    1.501  0.020  1.501
 ZAT  CBA  NAG   double    1.280  0.020  1.280
 ZAT  NAG  NAH   single    1.335  0.020  1.335
 ZAT  NAH  CBC   single    1.379  0.020  1.379
 ZAT  CBC  NAJ   double    1.281  0.020  1.281
 ZAT  CBC  NAI   single    1.363  0.020  1.363
 ZAT  NAA  HAA   single    0.890  0.020  1.040
 ZAT  NAB  HAB1  single    0.890  0.020  1.040
 ZAT  NAB  HAB2  single    0.890  0.020  1.040
 ZAT  NAC  HAC   single    0.860  0.020  1.020
 ZAT  CAM  HAM1  single    0.970  0.020  1.090
 ZAT  CAM  HAM2  single    0.970  0.020  1.090
 ZAT  CAM  HAM3  single    0.970  0.020  1.090
 ZAT  CAS  HAS   single    0.930  0.020  1.080
 ZAT  CAO  HAO   single    0.930  0.020  1.080
 ZAT  CAR  HAR   single    0.930  0.020  1.080
 ZAT  CAP  HAP   single    0.930  0.020  1.080
 ZAT  NAE  HAE   single    0.860  0.020  1.020
 ZAT  NAF  HAF   single    0.860  0.020  1.020
 ZAT  CAZ  HAZ   single    0.930  0.020  1.080
 ZAT  CAV  HAV   single    0.930  0.020  1.080
 ZAT  CAY  HAY   single    0.930  0.020  1.080
 ZAT  CAW  HAW   single    0.930  0.020  1.080
 ZAT  CBB  HBB1  single    0.970  0.020  1.090
 ZAT  CBB  HBB2  single    0.970  0.020  1.090
 ZAT  CBB  HBB3  single    0.970  0.020  1.090
 ZAT  NAH  HAH   single    0.860  0.020  1.020
 ZAT  NAJ  HAJ   single    0.890  0.020  1.040
 ZAT  NAI  HAI1  single    0.890  0.020  1.040
 ZAT  NAI  HAI2  single    0.890  0.020  1.040

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
 ZAT  HAA   NAA  CAK   110.86  3.000
 ZAT  NAC   CAK  NAB   115.02  3.000
 ZAT  NAC   CAK  NAA   117.14  3.000
 ZAT  NAB   CAK  NAA   127.78  3.000
 ZAT  HAB2  NAB  HAB1  114.85  3.000
 ZAT  HAB2  NAB  CAK   116.41  3.000
 ZAT  HAB1  NAB  CAK   117.38  3.000
 ZAT  HAC   NAC  NAD   122.56  3.000
 ZAT  HAC   NAC  CAK   116.44  3.000
 ZAT  NAD   NAC  CAK   120.95  3.000
 ZAT  CAL   NAD  NAC   119.96  3.000
 ZAT  CAN   CAL  CAM   120.78  3.000
 ZAT  CAN   CAL  NAD   116.42  3.000
 ZAT  CAM   CAL  NAD   122.80  3.000
 ZAT  HAM3  CAM  HAM2  106.65  3.000
 ZAT  HAM3  CAM  HAM1  107.69  3.000
 ZAT  HAM2  CAM  HAM1  107.22  3.000
 ZAT  HAM3  CAM  CAL   112.66  3.000
 ZAT  HAM2  CAM  CAL   110.96  3.000
 ZAT  HAM1  CAM  CAL   111.38  3.000
 ZAT  CAO   CAN  CAS   117.16  3.000
 ZAT  CAO   CAN  CAL   121.73  3.000
 ZAT  CAS   CAN  CAL   121.10  3.000
 ZAT  HAS   CAS  CAR   118.99  3.000
 ZAT  HAS   CAS  CAN   119.78  3.000
 ZAT  CAR   CAS  CAN   121.22  3.000
 ZAT  HAR   CAR  CAQ   119.58  3.000
 ZAT  HAR   CAR  CAS   119.32  3.000
 ZAT  CAQ   CAR  CAS   121.10  3.000
 ZAT  HAO   CAO  CAP   117.49  3.000
 ZAT  HAO   CAO  CAN   120.24  3.000
 ZAT  CAP   CAO  CAN   122.26  3.000
 ZAT  HAP   CAP  CAQ   121.16  3.000
 ZAT  HAP   CAP  CAO   118.91  3.000
 ZAT  CAQ   CAP  CAO   119.92  3.000
 ZAT  NAE   CAQ  CAP   124.54  3.000
 ZAT  NAE   CAQ  CAR   117.09  3.000
 ZAT  CAP   CAQ  CAR   118.34  3.000
 ZAT  HAE   NAE  CAT   117.55  3.000
 ZAT  HAE   NAE  CAQ   114.67  3.000
 ZAT  CAT   NAE  CAQ   127.27  3.000
 ZAT  NAF   CAT  OBD   124.03  3.000
 ZAT  NAF   CAT  NAE   112.29  3.000
 ZAT  OBD   CAT  NAE   123.68  3.000
 ZAT  HAF   NAF  CAU   114.26  3.000
 ZAT  HAF   NAF  CAT   117.30  3.000
 ZAT  CAU   NAF  CAT   128.43  3.000
 ZAT  CAV   CAU  CAZ   118.13  3.000
 ZAT  CAV   CAU  NAF   116.53  3.000
 ZAT  CAZ   CAU  NAF   125.34  3.000
 ZAT  HAZ   CAZ  CAY   118.91  3.000
 ZAT  HAZ   CAZ  CAU   121.13  3.000
 ZAT  CAY   CAZ  CAU   119.96  3.000
 ZAT  HAY   CAY  CAX   120.40  3.000
 ZAT  HAY   CAY  CAZ   117.17  3.000
 ZAT  CAX   CAY  CAZ   122.42  3.000
 ZAT  HAV   CAV  CAW   119.13  3.000
 ZAT  HAV   CAV  CAU   119.68  3.000
 ZAT  CAW   CAV  CAU   121.20  3.000
 ZAT  HAW   CAW  CAX   119.77  3.000
 ZAT  HAW   CAW  CAV   118.88  3.000
 ZAT  CAX   CAW  CAV   121.34  3.000
 ZAT  CBA   CAX  CAW   120.95  3.000
 ZAT  CBA   CAX  CAY   122.09  3.000
 ZAT  CAW   CAX  CAY   116.96  3.000
 ZAT  NAG   CBA  CBB   122.81  3.000
 ZAT  NAG   CBA  CAX   116.27  3.000
 ZAT  CBB   CBA  CAX   120.92  3.000
 ZAT  HBB3  CBB  HBB2  107.12  3.000
 ZAT  HBB3  CBB  HBB1  106.71  3.000
 ZAT  HBB2  CBB  HBB1  107.64  3.000
 ZAT  HBB3  CBB  CBA   110.75  3.000
 ZAT  HBB2  CBB  CBA   111.65  3.000
 ZAT  HBB1  CBB  CBA   112.67  3.000
 ZAT  NAH   NAG  CBA   120.19  3.000
 ZAT  HAH   NAH  CBC   116.36  3.000
 ZAT  HAH   NAH  NAG   122.62  3.000
 ZAT  CBC   NAH  NAG   120.71  3.000
 ZAT  NAI   CBC  NAJ   127.76  3.000
 ZAT  NAI   CBC  NAH   114.94  3.000
 ZAT  NAJ   CBC  NAH   117.23  3.000
 ZAT  HAJ   NAJ  CBC   110.75  3.000
 ZAT  HAI2  NAI  HAI1  114.79  3.000
 ZAT  HAI2  NAI  CBC   116.36  3.000
 ZAT  HAI1  NAI  CBC   117.28  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
 ZAT  CONST_01  CAQ   CAR  CAS  CAN    0.00   0.0  0
 ZAT  CONST_02  CAQ   CAP  CAO  CAN    0.00   0.0  0
 ZAT  CONST_03  CAP   CAO  CAN  CAS    0.00   0.0  0
 ZAT  CONST_04  CAP   CAQ  CAR  CAS    0.00   0.0  0
 ZAT  CONST_05  CAO   CAN  CAS  CAR    0.00   0.0  0
 ZAT  CONST_06  CAO   CAP  CAQ  CAR    0.00   0.0  0
 ZAT  CONST_07  CAX   CAY  CAZ  CAU    0.00   0.0  0
 ZAT  CONST_08  CAX   CAW  CAV  CAU    0.00   0.0  0
 ZAT  CONST_09  CAW   CAV  CAU  CAZ    0.00   0.0  0
 ZAT  CONST_10  CAW   CAX  CAY  CAZ    0.00   0.0  0
 ZAT  CONST_11  CAV   CAU  CAZ  CAY    0.00   0.0  0
 ZAT  CONST_12  CAV   CAW  CAX  CAY    0.00   0.0  0
 ZAT  CONST_13  CAR   CAS  CAN  CAL  180.00   0.0  0
 ZAT  CONST_14  CAP   CAO  CAN  CAL  180.00   0.0  0
 ZAT  CONST_15  NAE   CAQ  CAR  CAS  180.00   0.0  0
 ZAT  CONST_16  NAE   CAQ  CAP  CAO  180.00   0.0  0
 ZAT  CONST_17  CAY   CAZ  CAU  NAF  180.00   0.0  0
 ZAT  CONST_18  CAW   CAV  CAU  NAF  180.00   0.0  0
 ZAT  CONST_19  CBA   CAX  CAY  CAZ  180.00   0.0  0
 ZAT  CONST_20  CBA   CAX  CAW  CAV  180.00   0.0  0
 ZAT  CONST_21  HAR   CAR  CAS  CAN  180.00   0.0  0
 ZAT  CONST_22  HAP   CAP  CAO  CAN  180.00   0.0  0
 ZAT  CONST_23  HAO   CAO  CAN  CAS  180.00   0.0  0
 ZAT  CONST_24  HAS   CAS  CAN  CAO  180.00   0.0  0
 ZAT  CONST_25  HAY   CAY  CAZ  CAU  180.00   0.0  0
 ZAT  CONST_26  HAW   CAW  CAV  CAU  180.00   0.0  0
 ZAT  CONST_27  HAV   CAV  CAU  CAZ  180.00   0.0  0
 ZAT  CONST_28  HAZ   CAZ  CAU  CAV  180.00   0.0  0
 ZAT  CONST_31  CAZ   CAU  NAF  CAT    0.00   0.0  0
 ZAT  CONST_32  CAV   CAU  NAF  CAT  180.00   0.0  0
 ZAT  CONST_33  HAE   NAE  CAQ  CAR    0.00   0.0  0
 ZAT  CONST_34  HAF   NAF  CAU  CAZ  180.00   0.0  0
 ZAT  CONST_35  OBD   CAT  NAE  CAQ    0.00   0.0  0
 ZAT  CONST_36  CAU   NAF  CAT  OBD    0.00   0.0  0
 ZAT  CONST_37  NAF   CAT  NAE  CAQ  180.00   0.0  0
 ZAT  CONST_38  CAU   NAF  CAT  NAE  180.00   0.0  0
 ZAT  CONST_39  NAD   NAC  CAK  NAA  180.00   0.0  0
 ZAT  CONST_40  NAD   NAC  CAK  NAB    0.00   0.0  0
 ZAT  CONST_41  NAJ   CBC  NAH  NAG  180.00   0.0  0
 ZAT  CONST_42  NAI   CBC  NAH  NAG    0.00   0.0  0
 ZAT  CONST_45  HAC   NAC  CAK  NAA    0.00   0.0  0
 ZAT  CONST_46  HAA   NAA  CAK  NAB    0.00   0.0  0
 ZAT  CONST_47  HAJ   NAJ  CBC  NAH  180.00   0.0  0
 ZAT  CONST_50  HAH   NAH  CBC  NAJ    0.00   0.0  0
 ZAT  Var_01    CAS   CAN  CAL  NAD  -20.75  30.0  2
 ZAT  Var_02    CBB   CBA  CAX  CAY  -20.36  30.0  2
 ZAT  Var_03    CAN   CAL  NAD  NAC  179.74   0.0  2
 ZAT  Var_04    HAM1  CAM  CAL  CAN  113.45  30.0  3
 ZAT  Var_05    HBB1  CBB  CBA  CAX   -6.72  30.0  3
 ZAT  Var_06    CBC   NAH  NAG  CBA  178.74  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
 ZAT  plan-1  CAL   0.020
 ZAT  plan-1  CAN   0.020
 ZAT  plan-1  CAS   0.020
 ZAT  plan-1  CAR   0.020
 ZAT  plan-1  CAO   0.020
 ZAT  plan-1  CAP   0.020
 ZAT  plan-1  CAQ   0.020
 ZAT  plan-1  NAE   0.020
 ZAT  plan-1  HAS   0.020
 ZAT  plan-1  HAO   0.020
 ZAT  plan-1  HAR   0.020
 ZAT  plan-1  HAP   0.020
 ZAT  plan-2  NAG   0.020
 ZAT  plan-2  NAH   0.020
 ZAT  plan-2  CBC   0.020
 ZAT  plan-2  NAJ   0.020
 ZAT  plan-2  NAI   0.020
 ZAT  plan-2  HAH   0.020
 ZAT  plan-2  HAJ   0.020
 ZAT  plan-2  HAI1  0.020
 ZAT  plan-2  HAI2  0.020
 ZAT  plan-3  NAC   0.020
 ZAT  plan-3  NAD   0.020
 ZAT  plan-3  CAL   0.020
 ZAT  plan-3  CAM   0.020
 ZAT  plan-3  CAN   0.020
 ZAT  plan-4  CAX   0.020
 ZAT  plan-4  CBA   0.020
 ZAT  plan-4  CBB   0.020
 ZAT  plan-4  NAG   0.020
 ZAT  plan-4  NAH   0.020
 ZAT  plan-5  NAF   0.020
 ZAT  plan-5  CAU   0.020
 ZAT  plan-5  CAZ   0.020
 ZAT  plan-5  CAY   0.020
 ZAT  plan-5  CAV   0.020
 ZAT  plan-5  CAW   0.020
 ZAT  plan-5  CAX   0.020
 ZAT  plan-5  CBA   0.020
 ZAT  plan-5  HAZ   0.020
 ZAT  plan-5  HAV   0.020
 ZAT  plan-5  HAY   0.020
 ZAT  plan-5  HAW   0.020
 ZAT  plan-6  CAQ   0.020
 ZAT  plan-6  NAE   0.020
 ZAT  plan-6  CAT   0.020
 ZAT  plan-6  OBD   0.020
 ZAT  plan-6  NAF   0.020
 ZAT  plan-6  CAU   0.020
 ZAT  plan-6  HAE   0.020
 ZAT  plan-6  HAF   0.020
 ZAT  plan-7  NAA   0.020
 ZAT  plan-7  CAK   0.020
 ZAT  plan-7  NAB   0.020
 ZAT  plan-7  NAC   0.020
 ZAT  plan-7  NAD   0.020
 ZAT  plan-7  HAA   0.020
 ZAT  plan-7  HAB1  0.020
 ZAT  plan-7  HAB2  0.020
 ZAT  plan-7  HAC   0.020

