# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 16:09:15 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)/C=C/c1ccc(cc1)N=Nc2ccccc2
#
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
 C65  C65  (2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide  ligand  33  20  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C65
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
 C65  CAA   C  CR16  0  -0.214  -6.4538   0.7808  -0.4491
 C65  CAB   C  CR16  0  -0.257  -7.1475  -0.3837  -0.1283
 C65  CAC   C  CR16  0  -0.204  -6.4516  -1.5261   0.2414
 C65  CAD   C  CR16  0  -0.277  -5.0656  -1.5045   0.2895
 C65  CAE   C  CR6   0   0.262  -4.3709  -0.3377  -0.0185
 C65  CAF   C  CR16  0  -0.333  -5.0713   0.8117  -0.3942
 C65  NAG   N  N     0  -0.280  -2.9710  -0.4281   0.0686
 C65  NAH   N  N     0  -0.279  -2.3609   0.6432  -0.0513
 C65  CAI   C  CR6   0   0.252  -0.9614   0.5489   0.0212
 C65  CAJ   C  CR16  0  -0.234  -0.2782   1.7614   0.0421
 C65  CAK   C  CR16  0  -0.236   1.1020   1.7830   0.1296
 C65  CAL   C  CR6   0  -0.035   1.8309   0.5933   0.1680
 C65  CAM   C  CR16  0  -0.231   1.1344  -0.6217   0.1432
 C65  CAN   C  CR16  0  -0.272  -0.2439  -0.6499   0.0728
 C65  CAO   C  C1    0  -0.227   3.2879   0.6591   0.2369
 C65  CAP   C  C1    0  -0.380   4.1299  -0.3166  -0.1107
 C65  CAQ   C  C     0   0.510   5.5935  -0.1229   0.0060
 C65  NAR   N  NH1   0  -0.459   6.2886  -1.2190  -0.3514
 C65  OAS   O  O     0  -0.368   6.1175   0.9090   0.3942
 C65  OAT   O  OH1   0  -0.556   7.6446  -1.1902  -0.4132
 C65  HAA   H  HCR6  0   0.264  -6.9969   1.6686  -0.7455
 C65  HAB   H  HCR6  0   0.272  -8.2286  -0.3976  -0.1717
 C65  HAC   H  HCR6  0   0.245  -6.9856  -2.4334   0.4905
 C65  HAD   H  HCR6  0   0.237  -4.5085  -2.3887   0.5718
 C65  HAF   H  HCR6  0   0.260  -4.5349   1.7161  -0.6476
 C65  HAJ   H  HCR6  0   0.268  -0.8420   2.6842  -0.0027
 C65  HAK   H  HCR6  0   0.267   1.6229   2.7319   0.1613
 C65  HAM   H  HCR6  0   0.275   1.6772  -1.5570   0.1947
 C65  HAN   H  HCR6  0   0.271  -0.7664  -1.5966   0.0632
 C65  HAO   H  H     0   0.284   3.7032   1.5992   0.5866
 C65  HAP   H  H     0   0.304   3.7658  -1.2628  -0.4963
 C65  HNAR  H  HNH1  0   0.387   5.8574  -2.0543  -0.7190
 C65  HOAT  H  HOH1  0   0.485   7.9662  -1.4534   0.4596

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
 C65  CAA  CAB   aromatic  1.393  0.020  1.393
 C65  CAA  CAF   aromatic  1.384  0.020  1.384
 C65  CAB  CAC   aromatic  1.388  0.020  1.388
 C65  CAC  CAD   aromatic  1.387  0.020  1.387
 C65  CAD  CAE   aromatic  1.392  0.020  1.392
 C65  CAE  CAF   aromatic  1.397  0.020  1.397
 C65  CAE  NAG   single    1.405  0.020  1.405
 C65  NAG  NAH   double    1.239  0.020  1.239
 C65  NAH  CAI   single    1.405  0.020  1.405
 C65  CAI  CAJ   aromatic  1.392  0.020  1.392
 C65  CAI  CAN   aromatic  1.398  0.020  1.398
 C65  CAJ  CAK   aromatic  1.383  0.020  1.383
 C65  CAK  CAL   aromatic  1.396  0.020  1.396
 C65  CAL  CAM   aromatic  1.401  0.020  1.401
 C65  CAL  CAO   single    1.460  0.020  1.460
 C65  CAM  CAN   aromatic  1.380  0.020  1.380
 C65  CAO  CAP   double    1.335  0.020  1.335
 C65  CAP  CAQ   single    1.481  0.020  1.481
 C65  CAQ  NAR   single    1.346  0.020  1.346
 C65  CAQ  OAS   double    1.221  0.020  1.221
 C65  NAR  OAT   single    1.358  0.020  1.358
 C65  CAA  HAA   single    0.930  0.020  1.080
 C65  CAB  HAB   single    0.930  0.020  1.080
 C65  CAC  HAC   single    0.930  0.020  1.080
 C65  CAD  HAD   single    0.930  0.020  1.080
 C65  CAF  HAF   single    0.930  0.020  1.080
 C65  CAJ  HAJ   single    0.930  0.020  1.080
 C65  CAK  HAK   single    0.930  0.020  1.080
 C65  CAM  HAM   single    0.930  0.020  1.080
 C65  CAN  HAN   single    0.930  0.020  1.080
 C65  CAO  HAO   single    0.930  0.020  1.080
 C65  CAP  HAP   single    0.930  0.020  1.080
 C65  NAR  HNAR  single    0.860  0.020  1.020
 C65  OAT  HOAT  single    0.850  0.020  0.980

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
 C65  HAA   CAA  CAF  119.60  3.000
 C65  HAA   CAA  CAB  119.93  3.000
 C65  CAF   CAA  CAB  120.47  3.000
 C65  HAB   CAB  CAC  120.08  3.000
 C65  HAB   CAB  CAA  119.93  3.000
 C65  CAC   CAB  CAA  119.99  3.000
 C65  HAC   CAC  CAD  119.89  3.000
 C65  HAC   CAC  CAB  120.28  3.000
 C65  CAD   CAC  CAB  119.83  3.000
 C65  HAD   CAD  CAE  119.04  3.000
 C65  HAD   CAD  CAC  120.70  3.000
 C65  CAE   CAD  CAC  120.26  3.000
 C65  NAG   CAE  CAF  124.67  3.000
 C65  NAG   CAE  CAD  115.42  3.000
 C65  CAF   CAE  CAD  119.91  3.000
 C65  HAF   CAF  CAE  120.14  3.000
 C65  HAF   CAF  CAA  120.32  3.000
 C65  CAE   CAF  CAA  119.54  3.000
 C65  NAH   NAG  CAE  115.40  3.000
 C65  CAI   NAH  NAG  115.32  3.000
 C65  CAN   CAI  CAJ  119.64  3.000
 C65  CAN   CAI  NAH  124.81  3.000
 C65  CAJ   CAI  NAH  115.55  3.000
 C65  HAJ   CAJ  CAK  120.60  3.000
 C65  HAJ   CAJ  CAI  119.11  3.000
 C65  CAK   CAJ  CAI  120.29  3.000
 C65  HAK   CAK  CAL  119.66  3.000
 C65  HAK   CAK  CAJ  119.71  3.000
 C65  CAL   CAK  CAJ  120.63  3.000
 C65  CAO   CAL  CAM  122.42  3.000
 C65  CAO   CAL  CAK  118.95  3.000
 C65  CAM   CAL  CAK  118.63  3.000
 C65  HAM   CAM  CAN  119.04  3.000
 C65  HAM   CAM  CAL  119.95  3.000
 C65  CAN   CAM  CAL  121.01  3.000
 C65  HAN   CAN  CAM  120.05  3.000
 C65  HAN   CAN  CAI  120.16  3.000
 C65  CAM   CAN  CAI  119.79  3.000
 C65  HAO   CAO  CAP  118.40  3.000
 C65  HAO   CAO  CAL  115.85  3.000
 C65  CAP   CAO  CAL  125.75  3.000
 C65  HAP   CAP  CAQ  118.28  3.000
 C65  HAP   CAP  CAO  121.23  3.000
 C65  CAQ   CAP  CAO  120.48  3.000
 C65  OAS   CAQ  NAR  123.44  3.000
 C65  OAS   CAQ  CAP  124.05  3.000
 C65  NAR   CAQ  CAP  112.51  3.000
 C65  HNAR  NAR  OAT  115.32  3.000
 C65  HNAR  NAR  CAQ  123.36  3.000
 C65  OAT   NAR  CAQ  120.70  3.000
 C65  HOAT  OAT  NAR  106.58  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
 C65  CONST_01  CAD   CAC  CAB  CAA     0.00   0.0  0
 C65  CONST_02  CAD   CAE  CAF  CAA     0.00   0.0  0
 C65  CONST_03  CAE   CAF  CAA  CAB     0.00   0.0  0
 C65  CONST_04  CAE   CAD  CAC  CAB     0.00   0.0  0
 C65  CONST_05  CAF   CAA  CAB  CAC     0.00   0.0  0
 C65  CONST_06  CAF   CAE  CAD  CAC     0.00   0.0  0
 C65  CONST_07  CAL   CAK  CAJ  CAI     0.00   0.0  0
 C65  CONST_08  CAL   CAM  CAN  CAI     0.00   0.0  0
 C65  CONST_09  CAM   CAN  CAI  CAJ     0.00   0.0  0
 C65  CONST_10  CAM   CAL  CAK  CAJ     0.00   0.0  0
 C65  CONST_11  CAN   CAI  CAJ  CAK     0.00   0.0  0
 C65  CONST_12  CAN   CAM  CAL  CAK     0.00   0.0  0
 C65  CONST_13  NAG   CAE  CAF  CAA   180.00   0.0  0
 C65  CONST_14  NAG   CAE  CAD  CAC   180.00   0.0  0
 C65  CONST_15  CAK   CAJ  CAI  NAH   180.00   0.0  0
 C65  CONST_16  CAM   CAN  CAI  NAH   180.00   0.0  0
 C65  CONST_17  CAO   CAL  CAK  CAJ   180.00   0.0  0
 C65  CONST_18  CAO   CAL  CAM  CAN   180.00   0.0  0
 C65  CONST_19  HAC   CAC  CAB  CAA   180.00   0.0  0
 C65  CONST_20  HAF   CAF  CAA  CAB   180.00   0.0  0
 C65  CONST_21  HAD   CAD  CAC  CAB   180.00   0.0  0
 C65  CONST_22  HAA   CAA  CAB  CAC   180.00   0.0  0
 C65  CONST_23  HAB   CAB  CAC  CAD   180.00   0.0  0
 C65  CONST_24  HAK   CAK  CAJ  CAI   180.00   0.0  0
 C65  CONST_25  HAM   CAM  CAN  CAI   180.00   0.0  0
 C65  CONST_26  HAN   CAN  CAI  CAJ   180.00   0.0  0
 C65  CONST_27  HAJ   CAJ  CAK  CAL   180.00   0.0  0
 C65  CONST_28  NAH   NAG  CAE  CAD   180.00   0.0  0
 C65  CONST_29  NAH   NAG  CAE  CAF     0.00   0.0  0
 C65  CONST_30  CAJ   CAI  NAH  NAG   180.00   0.0  0
 C65  CONST_31  CAN   CAI  NAH  NAG     0.00   0.0  0
 C65  CONST_32  OAT   NAR  CAQ  CAP   180.00   0.0  0
 C65  CONST_33  OAT   NAR  CAQ  OAS     0.00   0.0  0
 C65  CONST_34  HNAR  NAR  CAQ  CAP     0.00   0.0  0
 C65  Var_01    CAP   CAO  CAL  CAK  -158.89  30.0  2
 C65  Var_02    CAQ   CAP  CAO  CAL   179.94   0.0  2
 C65  Var_03    NAR   CAQ  CAP  CAO   178.26  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
 C65  plan-1  CAA   0.020
 C65  plan-1  CAB   0.020
 C65  plan-1  CAC   0.020
 C65  plan-1  CAD   0.020
 C65  plan-1  CAE   0.020
 C65  plan-1  CAF   0.020
 C65  plan-1  NAG   0.020
 C65  plan-1  NAH   0.020
 C65  plan-1  CAI   0.020
 C65  plan-1  HAA   0.020
 C65  plan-1  HAB   0.020
 C65  plan-1  HAC   0.020
 C65  plan-1  HAD   0.020
 C65  plan-1  HAF   0.020
 C65  plan-2  NAG   0.020
 C65  plan-2  NAH   0.020
 C65  plan-2  CAI   0.020
 C65  plan-2  CAJ   0.020
 C65  plan-2  CAK   0.020
 C65  plan-2  CAL   0.020
 C65  plan-2  CAM   0.020
 C65  plan-2  CAN   0.020
 C65  plan-2  CAO   0.020
 C65  plan-2  HAJ   0.020
 C65  plan-2  HAK   0.020
 C65  plan-2  HAM   0.020
 C65  plan-2  HAN   0.020
 C65  plan-3  CAP   0.020
 C65  plan-3  CAQ   0.020
 C65  plan-3  NAR   0.020
 C65  plan-3  OAS   0.020
 C65  plan-3  OAT   0.020
 C65  plan-3  HNAR  0.020
 C65  plan-4  CAL   0.020
 C65  plan-4  CAO   0.020
 C65  plan-4  CAP   0.020
 C65  plan-4  CAQ   0.020
 C65  plan-4  HAO   0.020
 C65  plan-4  HAP   0.020

