# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:24:11 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: N-{4-[(1E)-N-carbamimidoylethanehydrazonoyl]phenyl}-1H-indole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=N\NC(N)=N)/c1ccc(NC(=O)c2c[nH]c3ccccc23)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
 NXP  NXP  N-{4-[(1E)-N-carbamimidoylethanehydrazonoyl]phenyl}-1H-indole-3-carboxamide  ligand  43  25  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NXP
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
 NXP  NAB   N  NH1   0  -0.771   1.2323  -0.4223   0.0624
 NXP  CAP   C  CR6   0   0.374  -0.1001  -0.0202   0.1305
 NXP  CAU   C  CR16  0  -0.345  -1.0667  -1.0317   0.0546
 NXP  CAT   C  CR16  0  -0.273  -2.4113  -0.7404   0.1233
 NXP  CAS   C  CR6   0   0.048  -2.8627   0.5752   0.2802
 NXP  CAR   C  CR16  0  -0.312  -1.8935   1.5725   0.3526
 NXP  CAQ   C  CR16  0  -0.303  -0.5349   1.2961   0.2771
 NXP  CAV   C  C     0   0.194  -4.3057   0.8780   0.3420
 NXP  CAW   C  CH3   0  -0.801  -4.7893   2.1892   0.8936
 NXP  NAC   N  N     0  -0.211  -5.0932  -0.0334  -0.0894
 NXP  NAD   N  NH1   0  -0.526  -6.4129   0.1696  -0.0481
 NXP  CAX   C  C     0   0.558  -7.2780  -0.7610  -0.5887
 NXP  NAF   N  N     0  -0.680  -6.8461  -1.8177  -1.1569
 NXP  NAE   N  NH2   0  -0.842  -8.5891  -0.3581  -0.4698
 NXP  OAY   O  O     0  -0.471   2.3460   1.5610   0.0964
 NXP  CAO   C  C     0   0.496   2.3657   0.3389   0.0758
 NXP  CAN   C  CR5   0  -0.185   3.6259  -0.4042   0.0604
 NXP  CAM   C  CR15  0  -0.029   3.8263  -1.7516   0.2626
 NXP  NAA   N  NR15  0  -0.677   5.1428  -2.0342   0.1954
 NXP  CAJ   C  CR56  0   0.351   5.8533  -0.8884  -0.0483
 NXP  CAI   C  CR16  0  -0.297   7.2259  -0.7073  -0.1967
 NXP  CAH   C  CR16  0  -0.281   7.6711   0.5766  -0.4414
 NXP  CAG   C  CR16  0  -0.258   6.7709   1.6493  -0.5371
 NXP  CAL   C  CR16  0  -0.365   5.4104   1.4634  -0.3877
 NXP  CAK   C  CR56  0   0.080   4.9295   0.1723  -0.1360
 NXP  HAU   H  HCR6  0   0.267  -0.7551  -2.0642  -0.0561
 NXP  HAQ   H  HCR6  0   0.281   0.1669   2.1107   0.3308
 NXP  HAT   H  HCR6  0   0.256  -3.1276  -1.5485   0.0653
 NXP  HAR   H  HCR6  0   0.252  -2.1818   2.6100   0.4574
 NXP  HAW1  H  HCH3  0   0.269  -5.2325   2.8134   0.1133
 NXP  HAW2  H  HCH3  0   0.264  -5.5558   2.0313   1.6564
 NXP  HAW3  H  HCH3  0   0.270  -3.9978   2.7652   1.3624
 NXP  HAF   H  H     0   0.322  -7.6246  -2.3985  -1.4461
 NXP  HAE1  H  HNH2  0   0.389  -8.8281   0.1822   0.3483
 NXP  HAE2  H  HNH2  0   0.392  -9.2730  -1.0739  -0.6559
 NXP  HAM   H  HCR5  0   0.301   3.1213  -2.5421   0.4684
 NXP  HAA   H  HNR5  0   0.422   5.5354  -2.9530   0.3232
 NXP  HAI   H  HCR6  0   0.266   7.9154  -1.5382  -0.1240
 NXP  HAH   H  HCR6  0   0.255   8.7311   0.7584  -0.5612
 NXP  HAG   H  HCR6  0   0.251   7.1534   2.6428  -0.7321
 NXP  HAL   H  HCR6  0   0.249   4.7311   2.3000  -0.4615
 NXP  HAD   H  HNH1  0   0.406  -6.7852   1.0790   0.1900
 NXP  HAB   H  HNH1  0   0.418   1.3548  -1.4175  -0.0397

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
 NXP  NAB  CAP   single    1.393  0.020  1.393
 NXP  NAB  CAO   single    1.365  0.020  1.365
 NXP  CAP  CAU   aromatic  1.401  0.020  1.401
 NXP  CAP  CAQ   aromatic  1.394  0.020  1.394
 NXP  CAU  CAT   aromatic  1.377  0.020  1.377
 NXP  CAT  CAS   aromatic  1.400  0.020  1.400
 NXP  CAS  CAR   aromatic  1.393  0.020  1.393
 NXP  CAS  CAV   single    1.476  0.020  1.476
 NXP  CAR  CAQ   aromatic  1.388  0.020  1.388
 NXP  CAV  CAW   single    1.502  0.020  1.502
 NXP  CAV  NAC   double    1.279  0.020  1.279
 NXP  NAC  NAD   single    1.336  0.020  1.336
 NXP  NAD  CAX   single    1.381  0.020  1.381
 NXP  CAX  NAF   double    1.275  0.020  1.275
 NXP  CAX  NAE   single    1.377  0.020  1.377
 NXP  OAY  CAO   double    1.222  0.020  1.222
 NXP  CAO  CAN   single    1.463  0.020  1.463
 NXP  CAN  CAM   aromatic  1.377  0.020  1.377
 NXP  CAN  CAK   aromatic  1.439  0.020  1.439
 NXP  CAM  NAA   aromatic  1.348  0.020  1.348
 NXP  NAA  CAJ   aromatic  1.370  0.020  1.370
 NXP  CAJ  CAI   aromatic  1.392  0.020  1.392
 NXP  CAJ  CAK   aromatic  1.409  0.020  1.409
 NXP  CAI  CAH   aromatic  1.381  0.020  1.381
 NXP  CAH  CAG   aromatic  1.404  0.020  1.404
 NXP  CAG  CAL   aromatic  1.381  0.020  1.381
 NXP  CAL  CAK   aromatic  1.401  0.020  1.401
 NXP  CAU  HAU   single    0.930  0.020  1.080
 NXP  CAQ  HAQ   single    0.930  0.020  1.080
 NXP  CAT  HAT   single    0.930  0.020  1.080
 NXP  CAR  HAR   single    0.930  0.020  1.080
 NXP  CAW  HAW1  single    0.970  0.020  1.090
 NXP  CAW  HAW2  single    0.970  0.020  1.090
 NXP  CAW  HAW3  single    0.970  0.020  1.090
 NXP  NAF  HAF   single    0.890  0.020  1.040
 NXP  NAE  HAE1  single    0.890  0.020  1.040
 NXP  NAE  HAE2  single    0.890  0.020  1.040
 NXP  CAM  HAM   single    0.930  0.020  1.080
 NXP  NAA  HAA   single    0.860  0.020  1.020
 NXP  CAI  HAI   single    0.930  0.020  1.080
 NXP  CAH  HAH   single    0.930  0.020  1.080
 NXP  CAG  HAG   single    0.930  0.020  1.080
 NXP  CAL  HAL   single    0.930  0.020  1.080
 NXP  NAD  HAD   single    0.860  0.020  1.020
 NXP  NAB  HAB   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
 NXP  HAB   NAB  CAO   116.78  3.000
 NXP  HAB   NAB  CAP   113.96  3.000
 NXP  CAO   NAB  CAP   129.23  3.000
 NXP  CAQ   CAP  CAU   118.18  3.000
 NXP  CAQ   CAP  NAB   125.16  3.000
 NXP  CAU   CAP  NAB   116.66  3.000
 NXP  HAU   CAU  CAT   119.15  3.000
 NXP  HAU   CAU  CAP   119.65  3.000
 NXP  CAT   CAU  CAP   121.20  3.000
 NXP  HAT   CAT  CAS   119.65  3.000
 NXP  HAT   CAT  CAU   119.07  3.000
 NXP  CAS   CAT  CAU   121.28  3.000
 NXP  CAV   CAS  CAR   122.11  3.000
 NXP  CAV   CAS  CAT   120.86  3.000
 NXP  CAR   CAS  CAT   117.03  3.000
 NXP  HAR   CAR  CAQ   117.18  3.000
 NXP  HAR   CAR  CAS   120.42  3.000
 NXP  CAQ   CAR  CAS   122.39  3.000
 NXP  HAQ   CAQ  CAR   118.99  3.000
 NXP  HAQ   CAQ  CAP   121.09  3.000
 NXP  CAR   CAQ  CAP   119.92  3.000
 NXP  NAC   CAV  CAW   123.19  3.000
 NXP  NAC   CAV  CAS   116.21  3.000
 NXP  CAW   CAV  CAS   120.60  3.000
 NXP  HAW3  CAW  HAW2  106.66  3.000
 NXP  HAW3  CAW  HAW1  107.52  3.000
 NXP  HAW2  CAW  HAW1  107.24  3.000
 NXP  HAW3  CAW  CAV   112.77  3.000
 NXP  HAW2  CAW  CAV   110.85  3.000
 NXP  HAW1  CAW  CAV   111.51  3.000
 NXP  NAD   NAC  CAV   119.30  3.000
 NXP  HAD   NAD  CAX   117.89  3.000
 NXP  HAD   NAD  NAC   120.51  3.000
 NXP  CAX   NAD  NAC   120.29  3.000
 NXP  NAE   CAX  NAF   127.13  3.000
 NXP  NAE   CAX  NAD   111.44  3.000
 NXP  NAF   CAX  NAD   121.39  3.000
 NXP  HAF   NAF  CAX   110.00  3.000
 NXP  HAE2  NAE  HAE1  111.69  3.000
 NXP  HAE2  NAE  CAX   115.00  3.000
 NXP  HAE1  NAE  CAX   116.89  3.000
 NXP  CAN   CAO  OAY   121.45  3.000
 NXP  CAN   CAO  NAB   115.58  3.000
 NXP  OAY   CAO  NAB   122.97  3.000
 NXP  CAK   CAN  CAM   106.27  3.000
 NXP  CAK   CAN  CAO   125.34  3.000
 NXP  CAM   CAN  CAO   128.37  3.000
 NXP  HAM   CAM  NAA   119.60  3.000
 NXP  HAM   CAM  CAN   130.52  3.000
 NXP  NAA   CAM  CAN   109.87  3.000
 NXP  HAA   NAA  CAJ   125.68  3.000
 NXP  HAA   NAA  CAM   124.44  3.000
 NXP  CAJ   NAA  CAM   109.88  3.000
 NXP  CAK   CAJ  CAI   122.80  3.000
 NXP  CAK   CAJ  NAA   107.49  3.000
 NXP  CAI   CAJ  NAA   129.71  3.000
 NXP  HAI   CAI  CAH   121.36  3.000
 NXP  HAI   CAI  CAJ   121.41  3.000
 NXP  CAH   CAI  CAJ   117.24  3.000
 NXP  HAH   CAH  CAG   119.49  3.000
 NXP  HAH   CAH  CAI   119.45  3.000
 NXP  CAG   CAH  CAI   121.06  3.000
 NXP  HAG   CAG  CAL   119.42  3.000
 NXP  HAG   CAG  CAH   119.15  3.000
 NXP  CAL   CAG  CAH   121.43  3.000
 NXP  HAL   CAL  CAK   120.68  3.000
 NXP  HAL   CAL  CAG   120.52  3.000
 NXP  CAK   CAL  CAG   118.80  3.000
 NXP  CAL   CAK  CAJ   118.68  3.000
 NXP  CAL   CAK  CAN   134.83  3.000
 NXP  CAJ   CAK  CAN   106.49  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
 NXP  CONST_01  CAS   CAT  CAU  CAP    0.00   0.0  0
 NXP  CONST_02  CAS   CAR  CAQ  CAP    0.00   0.0  0
 NXP  CONST_03  CAR   CAQ  CAP  CAU    0.00   0.0  0
 NXP  CONST_04  CAR   CAS  CAT  CAU    0.00   0.0  0
 NXP  CONST_05  CAQ   CAP  CAU  CAT    0.00   0.0  0
 NXP  CONST_06  CAQ   CAR  CAS  CAT    0.00   0.0  0
 NXP  CONST_07  CAJ   NAA  CAM  CAN    0.00   0.0  0
 NXP  CONST_08  NAA   CAJ  CAK  CAN    0.00   0.0  0
 NXP  CONST_09  CAI   CAJ  CAK  CAN  180.00   0.0  0
 NXP  CONST_10  CAG   CAL  CAK  CAN  180.00   0.0  0
 NXP  CONST_11  CAJ   CAK  CAN  CAM    0.00   0.0  0
 NXP  CONST_12  CAL   CAK  CAN  CAM  180.00   0.0  0
 NXP  CONST_13  CAI   CAJ  NAA  CAM  180.00   0.0  0
 NXP  CONST_14  CAK   CAJ  NAA  CAM    0.00   0.0  0
 NXP  CONST_15  CAK   CAN  CAM  NAA    0.00   0.0  0
 NXP  CONST_16  CAH   CAI  CAJ  NAA  180.00   0.0  0
 NXP  CONST_17  CAL   CAK  CAJ  NAA  180.00   0.0  0
 NXP  CONST_18  CAG   CAH  CAI  CAJ    0.00   0.0  0
 NXP  CONST_19  CAG   CAL  CAK  CAJ    0.00   0.0  0
 NXP  CONST_20  CAL   CAK  CAJ  CAI    0.00   0.0  0
 NXP  CONST_21  CAL   CAG  CAH  CAI    0.00   0.0  0
 NXP  CONST_22  CAK   CAJ  CAI  CAH    0.00   0.0  0
 NXP  CONST_23  CAK   CAL  CAG  CAH    0.00   0.0  0
 NXP  CONST_24  CAT   CAU  CAP  NAB  180.00   0.0  0
 NXP  CONST_25  CAR   CAQ  CAP  NAB  180.00   0.0  0
 NXP  CONST_26  CAV   CAS  CAT  CAU  180.00   0.0  0
 NXP  CONST_27  CAV   CAS  CAR  CAQ  180.00   0.0  0
 NXP  CONST_28  NAA   CAM  CAN  CAO  180.00   0.0  0
 NXP  CONST_29  CAJ   CAK  CAN  CAO  180.00   0.0  0
 NXP  CONST_30  CAL   CAK  CAN  CAO    0.00   0.0  0
 NXP  CONST_31  HAT   CAT  CAU  CAP  180.00   0.0  0
 NXP  CONST_32  HAR   CAR  CAQ  CAP  180.00   0.0  0
 NXP  CONST_33  HAQ   CAQ  CAP  CAU  180.00   0.0  0
 NXP  CONST_34  HAU   CAU  CAT  CAS  180.00   0.0  0
 NXP  CONST_35  HAA   NAA  CAM  CAN  180.00   0.0  0
 NXP  CONST_36  HAL   CAL  CAK  CAN    0.00   0.0  0
 NXP  CONST_37  HAI   CAI  CAJ  NAA    0.00   0.0  0
 NXP  CONST_38  HAM   CAM  NAA  CAJ  180.00   0.0  0
 NXP  CONST_39  HAH   CAH  CAI  CAJ  180.00   0.0  0
 NXP  CONST_40  HAG   CAG  CAH  CAI  180.00   0.0  0
 NXP  CONST_41  CAN   CAO  NAB  CAP  180.00   0.0  0
 NXP  CONST_42  CAO   NAB  CAP  CAU  180.00   0.0  0
 NXP  CONST_43  CAO   NAB  CAP  CAQ    0.00   0.0  0
 NXP  CONST_44  HAB   NAB  CAP  CAU    0.00   0.0  0
 NXP  CONST_45  OAY   CAO  NAB  CAP    0.00   0.0  0
 NXP  CONST_46  NAF   CAX  NAD  NAC    0.00   0.0  0
 NXP  CONST_47  NAE   CAX  NAD  NAC  180.00   0.0  0
 NXP  CONST_48  HAF   NAF  CAX  NAD  180.00   0.0  0
 NXP  CONST_50  HAE2  NAE  CAX  NAD  180.00   0.0  0
 NXP  CONST_51  HAD   NAD  CAX  NAF  180.00   0.0  0
 NXP  Var_01    CAM   CAN  CAO  NAB  -12.19  30.0  2
 NXP  Var_02    CAW   CAV  CAS  CAT  162.35  30.0  2
 NXP  Var_03    HAW1  CAW  CAV  CAS  111.78  30.0  3
 NXP  Var_04    CAX   NAD  NAC  CAV  175.69  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
 NXP  plan-1  NAB   0.020
 NXP  plan-1  CAP   0.020
 NXP  plan-1  CAU   0.020
 NXP  plan-1  CAT   0.020
 NXP  plan-1  CAS   0.020
 NXP  plan-1  CAR   0.020
 NXP  plan-1  CAQ   0.020
 NXP  plan-1  CAV   0.020
 NXP  plan-1  HAU   0.020
 NXP  plan-1  HAQ   0.020
 NXP  plan-1  HAT   0.020
 NXP  plan-1  HAR   0.020
 NXP  plan-2  CAO   0.020
 NXP  plan-2  CAN   0.020
 NXP  plan-2  CAM   0.020
 NXP  plan-2  NAA   0.020
 NXP  plan-2  CAJ   0.020
 NXP  plan-2  CAI   0.020
 NXP  plan-2  CAH   0.020
 NXP  plan-2  CAG   0.020
 NXP  plan-2  CAL   0.020
 NXP  plan-2  CAK   0.020
 NXP  plan-2  HAM   0.020
 NXP  plan-2  HAA   0.020
 NXP  plan-2  HAI   0.020
 NXP  plan-2  HAH   0.020
 NXP  plan-2  HAG   0.020
 NXP  plan-2  HAL   0.020
 NXP  plan-3  NAB   0.020
 NXP  plan-3  CAP   0.020
 NXP  plan-3  OAY   0.020
 NXP  plan-3  CAO   0.020
 NXP  plan-3  CAN   0.020
 NXP  plan-3  HAB   0.020
 NXP  plan-4  NAC   0.020
 NXP  plan-4  NAD   0.020
 NXP  plan-4  CAX   0.020
 NXP  plan-4  NAF   0.020
 NXP  plan-4  NAE   0.020
 NXP  plan-4  HAF   0.020
 NXP  plan-4  HAE1  0.020
 NXP  plan-4  HAE2  0.020
 NXP  plan-4  HAD   0.020
 NXP  plan-5  CAS   0.020
 NXP  plan-5  CAV   0.020
 NXP  plan-5  CAW   0.020
 NXP  plan-5  NAC   0.020
 NXP  plan-5  NAD   0.020

