# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:09:55 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 1-[3-[(E)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-phenyl]guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1
#
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
 GZC  GZC  1-[3-[(E)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-phenyl]guanidine  ligand  50  28  .  2021-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GZC
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
 GZC  NAA   N  NH2   0  -0.846  -8.2108   3.3092  -0.7027
 GZC  CAB   C  C     0   0.563  -7.0239   2.6081  -0.6546
 GZC  NAC   N  NH1   0  -0.757  -7.1816   1.3600  -0.1067
 GZC  CAD   C  CR6   0   0.366  -6.2425   0.3481   0.0791
 GZC  CAE   C  CR16  0  -0.339  -6.7064  -0.8509   0.6397
 GZC  CAF   C  CR16  0  -0.335  -5.8664  -1.9200   0.8712
 GZC  CAG   C  CR16  0  -0.346   5.9337  -1.8498  -0.8746
 GZC  CAH   C  CR16  0  -0.278   6.7759  -0.8350  -0.4634
 GZC  CAI   C  CR6   0   0.279   6.3040   0.2398   0.2943
 GZC  NAJ   N  NH1   0  -0.738   7.1984   1.2274   0.7460
 GZC  CAK   C  C     0   0.517   7.1400   2.5761   0.4685
 GZC  NAL   N  NH2   0  -0.810   6.0409   2.9917  -0.2358
 GZC  NAM   N  N     0  -0.701  -5.8977   3.0127  -1.1083
 GZC  CAN   C  CR16  0  -0.393  -4.8948   0.4332  -0.2407
 GZC  CAO   C  CR6   0  -0.064  -4.0324  -0.6454  -0.0113
 GZC  CAP   C  CR6   0   0.330  -4.5120  -1.8399   0.5501
 GZC  OAQ   O  OH1   0  -0.643  -3.7212  -2.8924   0.7815
 GZC  CAS   C  CR6   0   0.350   4.5745  -1.8109  -0.5628
 GZC  CAT   C  CR6   0  -0.094   4.0851  -0.7299   0.1977
 GZC  CAU   C  CR16  0  -0.336   4.9596   0.2685   0.6285
 GZC  NAV   N  N     0  -0.713   8.0065   3.4306   0.8709
 GZC  CAW   C  C1    0   0.057  -2.6308  -0.5087  -0.3792
 GZC  NAX   N  N     0  -0.460  -1.8018  -1.4584  -0.2108
 GZC  CAY   C  CH2   0  -0.297  -0.4244  -1.2856  -0.5903
 GZC  CAZ   C  CH2   0  -0.299   0.4744  -1.4542   0.6334
 GZC  NBA   N  N     0  -0.459   1.8512  -1.5529   0.2248
 GZC  CBB   C  C1    0   0.064   2.6826  -0.6598   0.5811
 GZC  HNAA  H  HNH2  0   0.390  -8.1117   4.2971  -0.8723
 GZC  HNAB  H  HNH2  0   0.388  -8.8844   3.1262   0.0255
 GZC  HNAC  H  HNH1  0   0.401  -8.1255   1.0966   0.1245
 GZC  HAE   H  HCR6  0   0.271  -7.7542  -0.9488   0.9002
 GZC  HAF   H  HCR6  0   0.266  -6.2606  -2.8307   1.3038
 GZC  HAG   H  HCR6  0   0.269   6.3229  -2.6775  -1.4537
 GZC  HAH   H  HCR6  0   0.272   7.8241  -0.8762  -0.7335
 GZC  HNAJ  H  HNH1  0   0.394   8.0982   0.8975   1.0566
 GZC  HNAL  H  HNH2  0   0.389   5.6619   2.3638  -0.9272
 GZC  HNAD  H  HNH2  0   0.385   6.1178   3.9388  -0.5699
 GZC  HNAM  H  H     0   0.327  -5.9755   3.9638  -1.4496
 GZC  HAN   H  HCR6  0   0.294  -4.5064   1.3412  -0.6777
 GZC  HOAQ  H  HOH1  0   0.464  -2.8058  -2.6431   0.4825
 GZC  HOAR  H  HOH1  0   0.466   2.8616  -2.5937  -0.6723
 GZC  HAU   H  HCR6  0   0.271   4.5703   1.0759   1.2371
 GZC  HNAV  H  H     0   0.314   8.7083   2.9909   1.4548
 GZC  HAW   H  H     0   0.250  -2.3251   0.4477  -0.8150
 GZC  HAY   H  HCH2  0   0.252  -0.1675  -2.0564  -1.3218
 GZC  HAYA  H  HCH2  0   0.220  -0.2410  -0.3100  -1.0555
 GZC  HAZ   H  HCH2  0   0.221   0.3085  -0.6278   1.3347
 GZC  HAZA  H  HCH2  0   0.251   0.1988  -2.3823   1.1402
 GZC  HBB   H  H     0   0.253   2.3824   0.1928   1.1984
 GZC  OAR   O  OH1   0  -0.626   3.7841  -2.7936  -0.9862

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
 GZC  NAL  CAK   single    1.370  0.020  1.370
 GZC  NAV  CAK   double    1.282  0.020  1.282
 GZC  CAK  NAJ   single    1.378  0.020  1.378
 GZC  NAJ  CAI   single    1.407  0.020  1.407
 GZC  CAI  CAU   aromatic  1.386  0.020  1.386
 GZC  CAI  CAH   aromatic  1.397  0.020  1.397
 GZC  CAU  CAT   aromatic  1.395  0.020  1.395
 GZC  CAH  CAG   aromatic  1.381  0.020  1.381
 GZC  CAT  CBB   single    1.456  0.020  1.456
 GZC  CAT  CAS   aromatic  1.409  0.020  1.409
 GZC  CBB  NBA   double    1.271  0.020  1.271
 GZC  CAG  CAS   aromatic  1.395  0.020  1.395
 GZC  CAS  OAR   single    1.330  0.020  1.330
 GZC  NBA  CAZ   single    1.439  0.020  1.439
 GZC  CAZ  CAY   single    1.528  0.020  1.528
 GZC  CAY  NAX   single    1.439  0.020  1.439
 GZC  NAX  CAW   double    1.272  0.020  1.272
 GZC  OAQ  CAP   single    1.337  0.020  1.337
 GZC  CAW  CAO   single    1.456  0.020  1.456
 GZC  CAP  CAO   aromatic  1.404  0.020  1.404
 GZC  CAP  CAF   aromatic  1.394  0.020  1.394
 GZC  CAO  CAN   aromatic  1.400  0.020  1.400
 GZC  CAF  CAE   aromatic  1.379  0.020  1.379
 GZC  CAN  CAD   aromatic  1.388  0.020  1.388
 GZC  CAE  CAD   aromatic  1.403  0.020  1.403
 GZC  CAD  NAC   single    1.393  0.020  1.393
 GZC  NAC  CAB   single    1.372  0.020  1.372
 GZC  CAB  NAA   single    1.379  0.020  1.379
 GZC  CAB  NAM   double    1.280  0.020  1.280
 GZC  NAA  HNAA  single    0.890  0.020  1.040
 GZC  NAA  HNAB  single    0.890  0.020  1.040
 GZC  NAC  HNAC  single    0.860  0.020  1.020
 GZC  CAE  HAE   single    0.930  0.020  1.080
 GZC  CAF  HAF   single    0.930  0.020  1.080
 GZC  CAG  HAG   single    0.930  0.020  1.080
 GZC  CAH  HAH   single    0.930  0.020  1.080
 GZC  NAJ  HNAJ  single    0.890  0.020  1.040
 GZC  NAL  HNAL  single    0.890  0.020  1.040
 GZC  NAL  HNAD  single    0.890  0.020  1.040
 GZC  NAM  HNAM  single    0.890  0.020  1.040
 GZC  CAN  HAN   single    0.930  0.020  1.080
 GZC  OAQ  HOAQ  single    0.850  0.020  0.980
 GZC  OAR  HOAR  single    0.850  0.020  0.980
 GZC  CAU  HAU   single    0.930  0.020  1.080
 GZC  NAV  HNAV  single    0.890  0.020  1.040
 GZC  CAW  HAW   single    0.930  0.020  1.080
 GZC  CAY  HAY   single    0.970  0.020  1.090
 GZC  CAY  HAYA  single    0.970  0.020  1.090
 GZC  CAZ  HAZ   single    0.970  0.020  1.090
 GZC  CAZ  HAZA  single    0.970  0.020  1.090
 GZC  CBB  HBB   single    0.930  0.020  1.080

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
 GZC  HNAB  NAA  HNAA  111.42  3.000
 GZC  HNAB  NAA  CAB   117.21  3.000
 GZC  HNAA  NAA  CAB   114.82  3.000
 GZC  NAM   CAB  NAC   122.02  3.000
 GZC  NAM   CAB  NAA   125.74  3.000
 GZC  NAC   CAB  NAA   112.17  3.000
 GZC  HNAC  NAC  CAD   114.29  3.000
 GZC  HNAC  NAC  CAB   115.94  3.000
 GZC  CAD   NAC  CAB   129.54  3.000
 GZC  CAN   CAD  CAE   117.76  3.000
 GZC  CAE   CAD  NAC   116.83  3.000
 GZC  CAN   CAD  NAC   125.41  3.000
 GZC  HAE   CAE  CAF   118.58  3.000
 GZC  HAE   CAE  CAD   119.53  3.000
 GZC  CAF   CAE  CAD   121.89  3.000
 GZC  HAF   CAF  CAP   119.61  3.000
 GZC  HAF   CAF  CAE   119.83  3.000
 GZC  CAP   CAF  CAE   120.56  3.000
 GZC  HAG   CAG  CAS   119.42  3.000
 GZC  HAG   CAG  CAH   120.12  3.000
 GZC  CAS   CAG  CAH   120.46  3.000
 GZC  HAH   CAH  CAI   119.43  3.000
 GZC  HAH   CAH  CAG   119.19  3.000
 GZC  CAI   CAH  CAG   121.38  3.000
 GZC  CAU   CAI  NAJ   121.66  3.000
 GZC  CAU   CAI  CAH   118.33  3.000
 GZC  NAJ   CAI  CAH   119.96  3.000
 GZC  HNAJ  NAJ  CAK   114.86  3.000
 GZC  HNAJ  NAJ  CAI   115.91  3.000
 GZC  CAK   NAJ  CAI   126.54  3.000
 GZC  NAV   CAK  NAL   120.10  3.000
 GZC  NAV   CAK  NAJ   124.09  3.000
 GZC  NAL   CAK  NAJ   115.75  3.000
 GZC  HNAD  NAL  HNAL  112.77  3.000
 GZC  HNAD  NAL  CAK   113.24  3.000
 GZC  HNAL  NAL  CAK   117.73  3.000
 GZC  HNAM  NAM  CAB   110.39  3.000
 GZC  HAN   CAN  CAO   119.51  3.000
 GZC  HAN   CAN  CAD   119.61  3.000
 GZC  CAO   CAN  CAD   120.88  3.000
 GZC  CAW   CAO  CAP   120.65  3.000
 GZC  CAP   CAO  CAN   120.70  3.000
 GZC  CAW   CAO  CAN   118.65  3.000
 GZC  OAQ   CAP  CAO   122.48  3.000
 GZC  CAO   CAP  CAF   118.21  3.000
 GZC  OAQ   CAP  CAF   119.31  3.000
 GZC  HOAQ  OAQ  CAP   107.16  3.000
 GZC  CAT   CAS  OAR   122.14  3.000
 GZC  OAR   CAS  CAG   119.15  3.000
 GZC  CAT   CAS  CAG   118.71  3.000
 GZC  CBB   CAT  CAU   119.21  3.000
 GZC  CBB   CAT  CAS   120.91  3.000
 GZC  CAU   CAT  CAS   119.85  3.000
 GZC  HAU   CAU  CAT   118.78  3.000
 GZC  HAU   CAU  CAI   119.97  3.000
 GZC  CAT   CAU  CAI   121.25  3.000
 GZC  HNAV  NAV  CAK   111.09  3.000
 GZC  HAW   CAW  NAX   121.55  3.000
 GZC  HAW   CAW  CAO   116.85  3.000
 GZC  NAX   CAW  CAO   121.60  3.000
 GZC  CAY   NAX  CAW   119.95  3.000
 GZC  HAYA  CAY  HAY   107.71  3.000
 GZC  HAYA  CAY  CAZ   109.85  3.000
 GZC  HAY   CAY  CAZ   108.66  3.000
 GZC  HAYA  CAY  NAX   112.27  3.000
 GZC  HAY   CAY  NAX   108.46  3.000
 GZC  CAZ   CAY  NAX   109.80  3.000
 GZC  HAZA  CAZ  HAZ   107.78  3.000
 GZC  HAZA  CAZ  NBA   108.34  3.000
 GZC  HAZ   CAZ  NBA   112.21  3.000
 GZC  HAZA  CAZ  CAY   108.47  3.000
 GZC  HAZ   CAZ  CAY   109.88  3.000
 GZC  NBA   CAZ  CAY   110.05  3.000
 GZC  CBB   NBA  CAZ   119.86  3.000
 GZC  HBB   CBB  NBA   121.73  3.000
 GZC  HBB   CBB  CAT   116.76  3.000
 GZC  NBA   CBB  CAT   121.50  3.000
 GZC  HOAR  OAR  CAS   107.59  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
 GZC  CONST_01  CAP   CAO  CAN  CAD     0.00   0.0  0
 GZC  CONST_02  CAP   CAF  CAE  CAD     0.00   0.0  0
 GZC  CONST_03  CAO   CAP  CAF  CAE     0.00   0.0  0
 GZC  CONST_04  CAO   CAN  CAD  CAE     0.00   0.0  0
 GZC  CONST_05  CAN   CAO  CAP  CAF     0.00   0.0  0
 GZC  CONST_06  CAN   CAD  CAE  CAF     0.00   0.0  0
 GZC  CONST_07  CAU   CAI  CAH  CAG     0.00   0.0  0
 GZC  CONST_08  CAU   CAT  CAS  CAG     0.00   0.0  0
 GZC  CONST_09  CAT   CAU  CAI  CAH     0.00   0.0  0
 GZC  CONST_10  CAT   CAS  CAG  CAH     0.00   0.0  0
 GZC  CONST_11  CAS   CAT  CAU  CAI     0.00   0.0  0
 GZC  CONST_12  CAS   CAG  CAH  CAI     0.00   0.0  0
 GZC  CONST_13  CAO   CAN  CAD  NAC   180.00   0.0  0
 GZC  CONST_14  CAF   CAE  CAD  NAC   180.00   0.0  0
 GZC  CONST_15  CAW   CAO  CAN  CAD   180.00   0.0  0
 GZC  CONST_16  OAQ   CAP  CAF  CAE   180.00   0.0  0
 GZC  CONST_17  CAW   CAO  CAP  CAF   180.00   0.0  0
 GZC  CONST_18  NAJ   CAI  CAH  CAG   180.00   0.0  0
 GZC  CONST_19  CBB   CAT  CAS  CAG   180.00   0.0  0
 GZC  CONST_20  OAR   CAS  CAG  CAH   180.00   0.0  0
 GZC  CONST_21  CBB   CAT  CAU  CAI   180.00   0.0  0
 GZC  CONST_22  CAT   CAU  CAI  NAJ   180.00   0.0  0
 GZC  CONST_23  OAQ   CAP  CAO  CAN   180.00   0.0  0
 GZC  CONST_24  CAU   CAT  CAS  OAR   180.00   0.0  0
 GZC  CONST_25  HAF   CAF  CAE  CAD   180.00   0.0  0
 GZC  CONST_26  HAN   CAN  CAD  CAE   180.00   0.0  0
 GZC  CONST_27  HAU   CAU  CAI  CAH   180.00   0.0  0
 GZC  CONST_28  HAG   CAG  CAH  CAI   180.00   0.0  0
 GZC  CONST_29  HAE   CAE  CAD  CAN   180.00   0.0  0
 GZC  CONST_30  HAH   CAH  CAG  CAS   180.00   0.0  0
 GZC  CONST_31  CAN   CAD  NAC  CAB     0.00   0.0  0
 GZC  CONST_32  CAE   CAD  NAC  CAB   180.00   0.0  0
 GZC  CONST_35  HNAC  NAC  CAD  CAE     0.00   0.0  0
 GZC  CONST_37  CAD   NAC  CAB  NAA   180.00   0.0  0
 GZC  CONST_38  NAM   CAB  NAC  CAD     0.00   0.0  0
 GZC  CONST_39  NAL   CAK  NAJ  CAI     0.00   0.0  0
 GZC  CONST_40  NAV   CAK  NAJ  CAI   180.00   0.0  0
 GZC  CONST_41  HNAM  NAM  CAB  NAA     0.00   0.0  0
 GZC  CONST_42  HNAA  NAA  CAB  NAC   180.00   0.0  0
 GZC  CONST_45  HNAD  NAL  CAK  NAJ   180.00   0.0  0
 GZC  CONST_46  HNAV  NAV  CAK  NAJ     0.00   0.0  0
 GZC  Var_01    NAX   CAW  CAO  CAN  -179.13  30.0  1
 GZC  Var_02    NBA   CBB  CAT  CAS    -1.29  30.0  2
 GZC  Var_03    CAZ   CAY  NAX  CAW   119.61  30.0  1
 GZC  Var_04    NBA   CAZ  CAY  NAX   168.42  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
 GZC  plan-1  CAG   0.020
 GZC  plan-1  CAH   0.020
 GZC  plan-1  CAI   0.020
 GZC  plan-1  NAJ   0.020
 GZC  plan-1  CAS   0.020
 GZC  plan-1  CAT   0.020
 GZC  plan-1  CAU   0.020
 GZC  plan-1  CBB   0.020
 GZC  plan-1  HAG   0.020
 GZC  plan-1  HAH   0.020
 GZC  plan-1  HAU   0.020
 GZC  plan-1  OAR   0.020
 GZC  plan-2  CAO   0.020
 GZC  plan-2  CAW   0.020
 GZC  plan-2  NAX   0.020
 GZC  plan-2  CAY   0.020
 GZC  plan-2  HAW   0.020
 GZC  plan-3  NAC   0.020
 GZC  plan-3  CAD   0.020
 GZC  plan-3  CAE   0.020
 GZC  plan-3  CAF   0.020
 GZC  plan-3  CAN   0.020
 GZC  plan-3  CAO   0.020
 GZC  plan-3  CAP   0.020
 GZC  plan-3  OAQ   0.020
 GZC  plan-3  CAW   0.020
 GZC  plan-3  HAE   0.020
 GZC  plan-3  HAF   0.020
 GZC  plan-3  HAN   0.020
 GZC  plan-4  NAA   0.020
 GZC  plan-4  CAB   0.020
 GZC  plan-4  NAC   0.020
 GZC  plan-4  CAD   0.020
 GZC  plan-4  NAM   0.020
 GZC  plan-4  HNAA  0.020
 GZC  plan-4  HNAB  0.020
 GZC  plan-4  HNAC  0.020
 GZC  plan-4  HNAM  0.020
 GZC  plan-5  CAI   0.020
 GZC  plan-5  NAJ   0.020
 GZC  plan-5  CAK   0.020
 GZC  plan-5  NAL   0.020
 GZC  plan-5  NAV   0.020
 GZC  plan-5  HNAJ  0.020
 GZC  plan-5  HNAL  0.020
 GZC  plan-5  HNAD  0.020
 GZC  plan-5  HNAV  0.020
 GZC  plan-6  CAT   0.020
 GZC  plan-6  CAZ   0.020
 GZC  plan-6  NBA   0.020
 GZC  plan-6  CBB   0.020
 GZC  plan-6  HBB   0.020

