# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 20:23:19 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 3-[2-[(5-carbamimidoyl-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(O)c(C=NCCN=Cc2cc(ccc2O)C(N)=N)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
 A2C  A2C  3-[2-[(5-carbamimidoyl-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-benzenecarboximidamide  ligand  46  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A2C
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
 A2C  NAA   N  NH2   0  -0.823  -6.8983   1.5686  -1.2973
 A2C  CAB   C  C     0   0.330  -6.0526   0.5531  -1.6516
 A2C  CAC   C  CR6   0   0.039  -5.1103   0.1180  -0.5894
 A2C  CAD   C  CR16  0  -0.276  -5.3674   0.3310   0.7685
 A2C  CAE   C  CR16  0  -0.336  -4.4861  -0.0900   1.7459
 A2C  CAF   C  CR16  0  -0.367   4.9446   1.3673  -1.5436
 A2C  CAG   C  CR16  0  -0.278   4.5848   2.2198  -0.5176
 A2C  CAH   C  CR6   0  -0.003   3.9251   1.7440   0.6139
 A2C  CAI   C  C     0   0.328   3.5748   2.6708   1.7235
 A2C  NAJ   N  N     0  -0.642   4.2680   3.6881   2.0683
 A2C  NAK   N  N     0  -0.655  -6.0454  -0.0608  -2.7726
 A2C  CAL   C  CR16  0  -0.340  -3.9379  -0.5380  -0.9337
 A2C  CAM   C  CR6   0  -0.081  -3.0278  -0.9639   0.0285
 A2C  CAN   C  CR6   0   0.360  -3.3025  -0.7393   1.3952
 A2C  OAO   O  OH1   0  -0.629  -2.4651  -1.1279   2.3492
 A2C  CAQ   C  CR6   0   0.344   4.6549   0.0079  -1.4567
 A2C  CAR   C  CR6   0  -0.082   3.9822  -0.4936  -0.3350
 A2C  CAS   C  CR16  0  -0.298   3.6299   0.3863   0.6832
 A2C  NAT   N  NH2   0  -0.805   2.4465   2.3380   2.4153
 A2C  CAU   C  C1    0   0.068  -1.7986  -1.6246  -0.3857
 A2C  NAV   N  N     0  -0.464  -0.9486  -2.0368   0.4647
 A2C  CAW   C  CH2   0  -0.290   0.2709  -2.6584   0.0174
 A2C  CAX   C  CH2   0  -0.331   1.4691  -1.8347   0.4823
 A2C  NAY   N  N     0  -0.333   2.6797  -2.5438   0.1494
 A2C  CAZ   C  C1    0  -0.064   3.7280  -1.9464  -0.2316
 A2C  HNAA  H  HNH2  0   0.390  -7.4552   1.9731  -2.0334
 A2C  HNAB  H  HNH2  0   0.393  -6.5670   2.2488  -0.6324
 A2C  HAD   H  HCR6  0   0.264  -6.2824   0.8179   1.0813
 A2C  HAE   H  HCR6  0   0.269  -4.7119   0.0767   2.7914
 A2C  HAF   H  HCR6  0   0.282   5.4448   1.7605  -2.4207
 A2C  HAG   H  HCR6  0   0.271   4.8084   3.2747  -0.6152
 A2C  HNAJ  H  H     0   0.332   5.1281   3.7334   1.5350
 A2C  HNAK  H  H     0   0.323  -6.7031   0.3590  -3.4242
 A2C  HAL   H  HCR6  0   0.259  -3.7167  -0.7154  -1.9795
 A2C  HOAO  H  HOH1  0   0.468  -1.6855  -1.5667   1.9041
 A2C  HOAP  H  HOH1  0   0.484   5.4696  -0.4241  -3.1287
 A2C  HAS   H  HCR6  0   0.278   3.1564  -0.0102   1.5724
 A2C  HNAT  H  HNH2  0   0.389   1.7031   1.8774   1.9169
 A2C  HNAC  H  HNH2  0   0.385   2.1273   3.0151   3.0904
 A2C  HAU   H  H     0   0.255  -1.6430  -1.7482  -1.4618
 A2C  HAW   H  HCH2  0   0.248   0.3391  -3.6556   0.4586
 A2C  HAWA  H  HCH2  0   0.219   0.2964  -2.7723  -1.0727
 A2C  HAX   H  HCH2  0   0.228   1.4080  -0.8282   0.0522
 A2C  HAXA  H  HCH2  0   0.250   1.4097  -1.7228   1.5699
 A2C  HAZ   H  H     0   0.253   4.5656  -2.5872  -0.5071
 A2C  OAP   O  OH1   0  -0.610   4.9790  -0.8622  -2.4233

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
 A2C  NAJ  CAI   double    1.278  0.020  1.278
 A2C  CAI  NAT   single    1.365  0.020  1.365
 A2C  CAI  CAH   single    1.488  0.020  1.488
 A2C  CAG  CAH   aromatic  1.394  0.020  1.394
 A2C  CAG  CAF   aromatic  1.382  0.020  1.382
 A2C  CAH  CAS   aromatic  1.391  0.020  1.391
 A2C  CAF  CAQ   aromatic  1.393  0.020  1.393
 A2C  CAS  CAR   aromatic  1.391  0.020  1.391
 A2C  CAQ  CAR   aromatic  1.401  0.020  1.401
 A2C  CAQ  OAP   single    1.340  0.020  1.340
 A2C  CAR  CAZ   single    1.478  0.020  1.478
 A2C  CAZ  NAY   double    1.265  0.020  1.265
 A2C  NAY  CAX   single    1.442  0.020  1.442
 A2C  CAX  CAW   single    1.527  0.020  1.527
 A2C  OAO  CAN   single    1.328  0.020  1.328
 A2C  NAV  CAW   single    1.440  0.020  1.440
 A2C  NAV  CAU   double    1.271  0.020  1.271
 A2C  CAN  CAE   aromatic  1.395  0.020  1.395
 A2C  CAN  CAM   aromatic  1.412  0.020  1.412
 A2C  CAE  CAD   aromatic  1.382  0.020  1.382
 A2C  CAU  CAM   single    1.456  0.020  1.456
 A2C  CAM  CAL   aromatic  1.391  0.020  1.391
 A2C  CAD  CAC   aromatic  1.398  0.020  1.398
 A2C  CAL  CAC   aromatic  1.387  0.020  1.387
 A2C  CAC  CAB   single    1.485  0.020  1.485
 A2C  CAB  NAA   single    1.368  0.020  1.368
 A2C  CAB  NAK   double    1.278  0.020  1.278
 A2C  NAA  HNAA  single    0.890  0.020  1.040
 A2C  NAA  HNAB  single    0.890  0.020  1.040
 A2C  CAD  HAD   single    0.930  0.020  1.080
 A2C  CAE  HAE   single    0.930  0.020  1.080
 A2C  CAF  HAF   single    0.930  0.020  1.080
 A2C  CAG  HAG   single    0.930  0.020  1.080
 A2C  NAJ  HNAJ  single    0.890  0.020  1.040
 A2C  NAK  HNAK  single    0.890  0.020  1.040
 A2C  CAL  HAL   single    0.930  0.020  1.080
 A2C  OAO  HOAO  single    0.850  0.020  0.980
 A2C  OAP  HOAP  single    0.850  0.020  0.980
 A2C  CAS  HAS   single    0.930  0.020  1.080
 A2C  NAT  HNAT  single    0.890  0.020  1.040
 A2C  NAT  HNAC  single    0.890  0.020  1.040
 A2C  CAU  HAU   single    0.930  0.020  1.080
 A2C  CAW  HAW   single    0.970  0.020  1.090
 A2C  CAW  HAWA  single    0.970  0.020  1.090
 A2C  CAX  HAX   single    0.970  0.020  1.090
 A2C  CAX  HAXA  single    0.970  0.020  1.090
 A2C  CAZ  HAZ   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
 A2C  HNAB  NAA  HNAA  113.13  3.000
 A2C  HNAB  NAA  CAB   117.96  3.000
 A2C  HNAA  NAA  CAB   116.76  3.000
 A2C  NAK   CAB  CAC   118.88  3.000
 A2C  NAK   CAB  NAA   125.95  3.000
 A2C  CAC   CAB  NAA   115.12  3.000
 A2C  CAL   CAC  CAD   117.94  3.000
 A2C  CAL   CAC  CAB   119.83  3.000
 A2C  CAD   CAC  CAB   122.22  3.000
 A2C  HAD   CAD  CAE   118.14  3.000
 A2C  HAD   CAD  CAC   120.30  3.000
 A2C  CAE   CAD  CAC   121.55  3.000
 A2C  HAE   CAE  CAN   119.44  3.000
 A2C  HAE   CAE  CAD   120.22  3.000
 A2C  CAN   CAE  CAD   120.34  3.000
 A2C  HAF   CAF  CAQ   120.05  3.000
 A2C  HAF   CAF  CAG   119.83  3.000
 A2C  CAQ   CAF  CAG   120.12  3.000
 A2C  HAG   CAG  CAH   120.24  3.000
 A2C  HAG   CAG  CAF   118.71  3.000
 A2C  CAH   CAG  CAF   121.04  3.000
 A2C  CAS   CAH  CAI   121.40  3.000
 A2C  CAS   CAH  CAG   118.30  3.000
 A2C  CAI   CAH  CAG   120.29  3.000
 A2C  NAT   CAI  NAJ   120.37  3.000
 A2C  NAT   CAI  CAH   114.89  3.000
 A2C  NAJ   CAI  CAH   124.70  3.000
 A2C  HNAJ  NAJ  CAI   110.73  3.000
 A2C  HNAK  NAK  CAB   111.11  3.000
 A2C  HAL   CAL  CAM   118.94  3.000
 A2C  HAL   CAL  CAC   119.32  3.000
 A2C  CAM   CAL  CAC   121.74  3.000
 A2C  CAU   CAM  CAN   120.79  3.000
 A2C  CAU   CAM  CAL   119.64  3.000
 A2C  CAN   CAM  CAL   119.57  3.000
 A2C  OAO   CAN  CAM   121.75  3.000
 A2C  CAM   CAN  CAE   118.85  3.000
 A2C  OAO   CAN  CAE   119.39  3.000
 A2C  HOAO  OAO  CAN   107.49  3.000
 A2C  CAR   CAQ  OAP   117.46  3.000
 A2C  OAP   CAQ  CAF   122.58  3.000
 A2C  CAR   CAQ  CAF   119.95  3.000
 A2C  CAZ   CAR  CAS   121.79  3.000
 A2C  CAZ   CAR  CAQ   119.36  3.000
 A2C  CAS   CAR  CAQ   118.77  3.000
 A2C  HAS   CAS  CAR   118.70  3.000
 A2C  HAS   CAS  CAH   119.42  3.000
 A2C  CAR   CAS  CAH   121.82  3.000
 A2C  HNAC  NAT  HNAT  113.90  3.000
 A2C  HNAC  NAT  CAI   115.95  3.000
 A2C  HNAT  NAT  CAI   118.11  3.000
 A2C  HAU   CAU  NAV   121.75  3.000
 A2C  HAU   CAU  CAM   116.82  3.000
 A2C  NAV   CAU  CAM   121.43  3.000
 A2C  CAW   NAV  CAU   119.90  3.000
 A2C  HAWA  CAW  HAW   107.78  3.000
 A2C  HAWA  CAW  CAX   109.91  3.000
 A2C  HAW   CAW  CAX   108.70  3.000
 A2C  HAWA  CAW  NAV   111.92  3.000
 A2C  HAW   CAW  NAV   108.75  3.000
 A2C  CAX   CAW  NAV   109.70  3.000
 A2C  HAXA  CAX  HAX   107.03  3.000
 A2C  HAXA  CAX  NAY   108.98  3.000
 A2C  HAX   CAX  NAY   114.06  3.000
 A2C  HAXA  CAX  CAW   108.36  3.000
 A2C  HAX   CAX  CAW   109.40  3.000
 A2C  NAY   CAX  CAW   108.86  3.000
 A2C  CAZ   NAY  CAX   122.20  3.000
 A2C  HAZ   CAZ  NAY   115.79  3.000
 A2C  HAZ   CAZ  CAR   115.34  3.000
 A2C  NAY   CAZ  CAR   128.86  3.000
 A2C  HOAP  OAP  CAQ   110.82  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
 A2C  CONST_01  CAN   CAE  CAD  CAC     0.00   0.0  0
 A2C  CONST_02  CAN   CAM  CAL  CAC     0.00   0.0  0
 A2C  CONST_03  CAM   CAN  CAE  CAD     0.00   0.0  0
 A2C  CONST_04  CAM   CAL  CAC  CAD     0.00   0.0  0
 A2C  CONST_05  CAL   CAM  CAN  CAE     0.00   0.0  0
 A2C  CONST_06  CAL   CAC  CAD  CAE     0.00   0.0  0
 A2C  CONST_07  CAS   CAH  CAG  CAF     0.00   0.0  0
 A2C  CONST_08  CAS   CAR  CAQ  CAF     0.00   0.0  0
 A2C  CONST_09  CAR   CAS  CAH  CAG     0.00   0.0  0
 A2C  CONST_10  CAR   CAQ  CAF  CAG     0.00   0.0  0
 A2C  CONST_11  CAQ   CAF  CAG  CAH     0.00   0.0  0
 A2C  CONST_12  CAQ   CAR  CAS  CAH     0.00   0.0  0
 A2C  CONST_13  CAE   CAD  CAC  CAB   180.00   0.0  0
 A2C  CONST_14  CAM   CAL  CAC  CAB   180.00   0.0  0
 A2C  CONST_15  CAU   CAM  CAL  CAC   180.00   0.0  0
 A2C  CONST_16  OAO   CAN  CAE  CAD   180.00   0.0  0
 A2C  CONST_17  CAU   CAM  CAN  CAE   180.00   0.0  0
 A2C  CONST_18  CAI   CAH  CAG  CAF   180.00   0.0  0
 A2C  CONST_19  CAZ   CAR  CAQ  CAF   180.00   0.0  0
 A2C  CONST_20  OAP   CAQ  CAF  CAG   180.00   0.0  0
 A2C  CONST_21  CAZ   CAR  CAS  CAH   180.00   0.0  0
 A2C  CONST_22  CAR   CAS  CAH  CAI   180.00   0.0  0
 A2C  CONST_23  OAO   CAN  CAM  CAL   180.00   0.0  0
 A2C  CONST_24  CAS   CAR  CAQ  OAP   180.00   0.0  0
 A2C  CONST_25  HAE   CAE  CAD  CAC   180.00   0.0  0
 A2C  CONST_26  HAL   CAL  CAC  CAD   180.00   0.0  0
 A2C  CONST_27  HAS   CAS  CAH  CAG   180.00   0.0  0
 A2C  CONST_28  HAF   CAF  CAG  CAH   180.00   0.0  0
 A2C  CONST_29  HAD   CAD  CAC  CAL   180.00   0.0  0
 A2C  CONST_30  HAG   CAG  CAF  CAQ   180.00   0.0  0
 A2C  CONST_31  HNAA  NAA  CAB  CAC   180.00   0.0  0
 A2C  CONST_33  HNAK  NAK  CAB  CAC   180.00   0.0  0
 A2C  CONST_34  HNAJ  NAJ  CAI  CAH     0.00   0.0  0
 A2C  CONST_36  HNAC  NAT  CAI  CAH   180.00   0.0  0
 A2C  Var_01    CAD   CAC  CAB  NAA    23.11  30.0  2
 A2C  Var_02    NAJ   CAI  CAH  CAG   -32.82  30.0  2
 A2C  Var_03    NAV   CAU  CAM  CAL  -179.44  30.0  1
 A2C  Var_04    NAY   CAZ  CAR  CAQ  -137.50  30.0  2
 A2C  Var_05    CAX   CAW  NAV  CAU   118.19  30.0  3
 A2C  Var_06    NAY   CAX  CAW  NAV   173.99  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
 A2C  plan-1  CAF   0.020
 A2C  plan-1  CAG   0.020
 A2C  plan-1  CAH   0.020
 A2C  plan-1  CAI   0.020
 A2C  plan-1  CAQ   0.020
 A2C  plan-1  CAR   0.020
 A2C  plan-1  CAS   0.020
 A2C  plan-1  CAZ   0.020
 A2C  plan-1  HAF   0.020
 A2C  plan-1  HAG   0.020
 A2C  plan-1  HAS   0.020
 A2C  plan-1  OAP   0.020
 A2C  plan-2  CAB   0.020
 A2C  plan-2  CAC   0.020
 A2C  plan-2  CAD   0.020
 A2C  plan-2  CAE   0.020
 A2C  plan-2  CAL   0.020
 A2C  plan-2  CAM   0.020
 A2C  plan-2  CAN   0.020
 A2C  plan-2  OAO   0.020
 A2C  plan-2  CAU   0.020
 A2C  plan-2  HAD   0.020
 A2C  plan-2  HAE   0.020
 A2C  plan-2  HAL   0.020
 A2C  plan-3  NAA   0.020
 A2C  plan-3  CAB   0.020
 A2C  plan-3  CAC   0.020
 A2C  plan-3  NAK   0.020
 A2C  plan-3  HNAA  0.020
 A2C  plan-3  HNAB  0.020
 A2C  plan-3  HNAK  0.020
 A2C  plan-4  CAH   0.020
 A2C  plan-4  CAI   0.020
 A2C  plan-4  NAJ   0.020
 A2C  plan-4  NAT   0.020
 A2C  plan-4  HNAJ  0.020
 A2C  plan-4  HNAT  0.020
 A2C  plan-4  HNAC  0.020
 A2C  plan-5  CAR   0.020
 A2C  plan-5  CAX   0.020
 A2C  plan-5  NAY   0.020
 A2C  plan-5  CAZ   0.020
 A2C  plan-5  HAZ   0.020
 A2C  plan-6  CAM   0.020
 A2C  plan-6  CAU   0.020
 A2C  plan-6  NAV   0.020
 A2C  plan-6  CAW   0.020
 A2C  plan-6  HAU   0.020

