# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 19:46:07 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)/C=C/c2cc(Br)c(N)c(Br)c2
#
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
 IW5  IW5  4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline  ligand  30  18  .  2021-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IW5
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
 IW5  NAA   N   NH2   0  -0.856   8.1730   0.6249   0.1417
 IW5  BRAC  BR  BR    0  -0.034  -3.2577   2.6228   0.0137
 IW5  BRAD  BR  BR    0  -0.032  -2.3442  -3.0062  -0.1645
 IW5  CAE   C   C1    0  -0.309   2.5866  -0.3182   0.0158
 IW5  CAF   C   C1    0  -0.322   1.5897   0.5791  -0.0024
 IW5  CAG   C   CR16  0  -0.317   6.2915  -0.8911   0.1045
 IW5  CAH   C   CR16  0  -0.299   5.9152   1.4781   0.0206
 IW5  CAI   C   CR16  0  -0.307   4.9242  -1.0957   0.0853
 IW5  CAJ   C   CR16  0  -0.332   4.5535   1.2590   0.0020
 IW5  CAK   C   CR16  0  -0.300  -0.7487   1.3427   0.0019
 IW5  CAL   C   CR16  0  -0.321  -0.3659  -1.0068  -0.0704
 IW5  CAM   C   CR6   0   0.298   6.8193   0.4051   0.0735
 IW5  CAN   C   CR6   0  -0.174  -2.1119   1.1171  -0.0091
 IW5  CAO   C   CR6   0  -0.156  -1.7286  -1.2184  -0.0821
 IW5  CAP   C   CR6   0   0.387  -2.6721  -0.1714  -0.0426
 IW5  CAQ   C   CR6   0   0.142   4.0154  -0.0340   0.0353
 IW5  CAR   C   CR6   0   0.162   0.1606   0.2858  -0.0234
 IW5  HNAA  H   HNH2  0   0.382   8.7635  -0.1390  -0.1445
 IW5  HNAB  H   HNH2  0   0.382   8.5002   1.5116  -0.2062
 IW5  HNAC  H   HNH2  0   0.394  -4.6211   0.3451   0.2344
 IW5  HNAD  H   HNH2  0   0.394  -4.3510  -1.2992   0.1839
 IW5  HAE   H   H     0   0.245   2.3425  -1.3769   0.0199
 IW5  HAF   H   H     0   0.247   1.8282   1.6383   0.0022
 IW5  HAG   H   HCR6  0   0.257   6.9616  -1.7419   0.1439
 IW5  HAH   H   HCR6  0   0.258   6.2932   2.4935  -0.0088
 IW5  HAI   H   HCR6  0   0.248   4.5502  -2.1132   0.1090
 IW5  HAJ   H   HCR6  0   0.250   3.8983   2.1206  -0.0437
 IW5  HAK   H   HCR6  0   0.277  -0.3761   2.3590   0.0317
 IW5  HAL   H   HCR6  0   0.278   0.2983  -1.8609  -0.1005
 IW5  NAB   N   NH2   0  -0.842  -4.0176  -0.3909  -0.0947

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
 IW5  CAM   NAA   single    1.373  0.020  1.373
 IW5  NAA   HNAA  single    0.890  0.020  1.040
 IW5  NAA   HNAB  single    0.890  0.020  1.040
 IW5  NAB   CAP   single    1.364  0.020  1.364
 IW5  NAB   HNAC  single    0.890  0.020  1.040
 IW5  NAB   HNAD  single    0.890  0.020  1.040
 IW5  BRAC  CAN   single    1.892  0.020  1.892
 IW5  BRAD  CAO   single    1.893  0.020  1.893
 IW5  CAF   CAE   double    1.341  0.020  1.341
 IW5  CAE   CAQ   single    1.457  0.020  1.457
 IW5  CAE   HAE   single    0.930  0.020  1.080
 IW5  CAR   CAF   single    1.459  0.020  1.459
 IW5  CAF   HAF   single    0.930  0.020  1.080
 IW5  CAI   CAG   aromatic  1.383  0.020  1.383
 IW5  CAG   CAM   aromatic  1.400  0.020  1.400
 IW5  CAG   HAG   single    0.930  0.020  1.080
 IW5  CAJ   CAH   aromatic  1.379  0.020  1.379
 IW5  CAH   CAM   aromatic  1.404  0.020  1.404
 IW5  CAH   HAH   single    0.930  0.020  1.080
 IW5  CAQ   CAI   aromatic  1.399  0.020  1.399
 IW5  CAI   HAI   single    0.930  0.020  1.080
 IW5  CAQ   CAJ   aromatic  1.401  0.020  1.401
 IW5  CAJ   HAJ   single    0.930  0.020  1.080
 IW5  CAN   CAK   aromatic  1.382  0.020  1.382
 IW5  CAK   CAR   aromatic  1.394  0.020  1.394
 IW5  CAK   HAK   single    0.930  0.020  1.080
 IW5  CAO   CAL   aromatic  1.379  0.020  1.379
 IW5  CAL   CAR   aromatic  1.397  0.020  1.397
 IW5  CAL   HAL   single    0.930  0.020  1.080
 IW5  CAP   CAN   aromatic  1.405  0.020  1.405
 IW5  CAP   CAO   aromatic  1.410  0.020  1.410

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
 IW5  HNAB  NAA  HNAA  112.28  3.000
 IW5  HNAB  NAA  CAM   116.36  3.000
 IW5  HNAA  NAA  CAM   116.27  3.000
 IW5  HAE   CAE  CAQ   114.23  3.000
 IW5  HAE   CAE  CAF   119.01  3.000
 IW5  CAQ   CAE  CAF   126.76  3.000
 IW5  HAF   CAF  CAR   114.29  3.000
 IW5  HAF   CAF  CAE   119.30  3.000
 IW5  CAR   CAF  CAE   126.41  3.000
 IW5  HAG   CAG  CAM   119.65  3.000
 IW5  HAG   CAG  CAI   119.72  3.000
 IW5  CAM   CAG  CAI   120.63  3.000
 IW5  HAH   CAH  CAM   119.50  3.000
 IW5  HAH   CAH  CAJ   119.52  3.000
 IW5  CAM   CAH  CAJ   120.99  3.000
 IW5  HAI   CAI  CAQ   119.27  3.000
 IW5  HAI   CAI  CAG   118.67  3.000
 IW5  CAQ   CAI  CAG   122.06  3.000
 IW5  HAJ   CAJ  CAQ   120.18  3.000
 IW5  HAJ   CAJ  CAH   118.12  3.000
 IW5  CAQ   CAJ  CAH   121.70  3.000
 IW5  HAK   CAK  CAR   119.17  3.000
 IW5  HAK   CAK  CAN   119.53  3.000
 IW5  CAR   CAK  CAN   121.30  3.000
 IW5  HAL   CAL  CAR   120.00  3.000
 IW5  HAL   CAL  CAO   119.02  3.000
 IW5  CAR   CAL  CAO   120.98  3.000
 IW5  CAH   CAM  CAG   117.75  3.000
 IW5  CAH   CAM  NAA   120.95  3.000
 IW5  CAG   CAM  NAA   121.25  3.000
 IW5  CAP   CAN  CAK   122.89  3.000
 IW5  CAP   CAN  BRAC  119.24  3.000
 IW5  CAK   CAN  BRAC  117.86  3.000
 IW5  CAP   CAO  CAL   123.17  3.000
 IW5  CAP   CAO  BRAD  119.01  3.000
 IW5  CAL   CAO  BRAD  117.82  3.000
 IW5  CAO   CAP  CAN   114.50  3.000
 IW5  CAO   CAP  NAB   122.65  3.000
 IW5  CAN   CAP  NAB   122.78  3.000
 IW5  CAJ   CAQ  CAI   116.87  3.000
 IW5  CAJ   CAQ  CAE   123.81  3.000
 IW5  CAI   CAQ  CAE   119.32  3.000
 IW5  CAL   CAR  CAK   117.15  3.000
 IW5  CAL   CAR  CAF   123.77  3.000
 IW5  CAK   CAR  CAF   119.08  3.000
 IW5  HNAD  NAB  HNAC  111.74  3.000
 IW5  HNAD  NAB  CAP   117.46  3.000
 IW5  HNAC  NAB  CAP   117.45  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
 IW5  CONST_01  CAJ  CAQ  CAI  CAG     0.00   0.0  0
 IW5  CONST_02  CAJ  CAH  CAM  CAG     0.00   0.0  0
 IW5  CONST_03  CAI  CAQ  CAJ  CAH     0.00   0.0  0
 IW5  CONST_04  CAI  CAG  CAM  CAH     0.00   0.0  0
 IW5  CONST_05  CAO  CAP  CAN  CAK     0.00   0.0  0
 IW5  CONST_06  CAO  CAL  CAR  CAK     0.00   0.0  0
 IW5  CONST_07  CAN  CAP  CAO  CAL     0.00   0.0  0
 IW5  CONST_08  CAN  CAK  CAR  CAL     0.00   0.0  0
 IW5  CONST_09  CAQ  CAI  CAG  CAM     0.00   0.0  0
 IW5  CONST_10  CAQ  CAJ  CAH  CAM     0.00   0.0  0
 IW5  CONST_11  CAR  CAK  CAN  CAP     0.00   0.0  0
 IW5  CONST_12  CAR  CAL  CAO  CAP     0.00   0.0  0
 IW5  CONST_13  CAI  CAG  CAM  NAA   180.00   0.0  0
 IW5  CONST_14  CAJ  CAH  CAM  NAA   180.00   0.0  0
 IW5  CONST_15  CAK  CAN  CAP  NAB   180.00   0.0  0
 IW5  CONST_16  CAL  CAO  CAP  NAB   180.00   0.0  0
 IW5  CONST_17  CAR  CAK  CAN  BRAC  180.00   0.0  0
 IW5  CONST_18  CAO  CAP  CAN  BRAC  180.00   0.0  0
 IW5  CONST_19  CAR  CAL  CAO  BRAD  180.00   0.0  0
 IW5  CONST_20  CAN  CAP  CAO  BRAD  180.00   0.0  0
 IW5  CONST_21  CAG  CAI  CAQ  CAE   180.00   0.0  0
 IW5  CONST_22  CAH  CAJ  CAQ  CAE   180.00   0.0  0
 IW5  CONST_23  CAN  CAK  CAR  CAF   180.00   0.0  0
 IW5  CONST_24  CAO  CAL  CAR  CAF   180.00   0.0  0
 IW5  CONST_25  HAH  CAH  CAM  CAG   180.00   0.0  0
 IW5  CONST_26  HAG  CAG  CAM  CAH   180.00   0.0  0
 IW5  CONST_27  HAJ  CAJ  CAQ  CAI   180.00   0.0  0
 IW5  CONST_28  HAI  CAI  CAQ  CAJ   180.00   0.0  0
 IW5  CONST_29  HAL  CAL  CAR  CAK   180.00   0.0  0
 IW5  CONST_30  HAK  CAK  CAR  CAL   180.00   0.0  0
 IW5  Var_01    CAR  CAF  CAE  CAQ   179.93   0.0  2
 IW5  Var_02    CAK  CAR  CAF  CAE   177.99  30.0  2
 IW5  Var_03    CAI  CAQ  CAE  CAF   178.48  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
 IW5  plan-1  NAA   0.020
 IW5  plan-1  CAE   0.020
 IW5  plan-1  CAG   0.020
 IW5  plan-1  CAH   0.020
 IW5  plan-1  CAI   0.020
 IW5  plan-1  CAJ   0.020
 IW5  plan-1  CAM   0.020
 IW5  plan-1  CAQ   0.020
 IW5  plan-1  HAG   0.020
 IW5  plan-1  HAH   0.020
 IW5  plan-1  HAI   0.020
 IW5  plan-1  HAJ   0.020
 IW5  plan-2  BRAC  0.020
 IW5  plan-2  BRAD  0.020
 IW5  plan-2  CAF   0.020
 IW5  plan-2  CAK   0.020
 IW5  plan-2  CAL   0.020
 IW5  plan-2  CAN   0.020
 IW5  plan-2  CAO   0.020
 IW5  plan-2  CAP   0.020
 IW5  plan-2  CAR   0.020
 IW5  plan-2  HAK   0.020
 IW5  plan-2  HAL   0.020
 IW5  plan-2  NAB   0.020
 IW5  plan-3  NAA   0.020
 IW5  plan-3  CAM   0.020
 IW5  plan-3  HNAA  0.020
 IW5  plan-3  HNAB  0.020
 IW5  plan-4  CAP   0.020
 IW5  plan-4  HNAC  0.020
 IW5  plan-4  HNAD  0.020
 IW5  plan-4  NAB   0.020
 IW5  plan-5  CAE   0.020
 IW5  plan-5  CAF   0.020
 IW5  plan-5  CAQ   0.020
 IW5  plan-5  CAR   0.020
 IW5  plan-5  HAE   0.020
 IW5  plan-5  HAF   0.020

