# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 19:19:05 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(/C=C/c2cc(Br)c(N)c(Br)c2)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
 IW4  IW4  4-[(E)-2-(3-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_IW4
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
 IW4  NAA   N   NH2   0  -0.862   7.3177  -1.2731   0.0524
 IW4  BRAC  BR  BR    0  -0.030  -3.4341   2.4522  -0.0450
 IW4  BRAD  BR  BR    0  -0.029  -2.0608  -3.0828   0.1796
 IW4  CAE   C   C1    0  -0.321   2.6297   0.0045   0.0514
 IW4  CAF   C   C1    0  -0.306   1.5624   0.8145   0.0608
 IW4  CAG   C   CR16  0  -0.226   5.7826   2.0704   0.0694
 IW4  CAH   C   CR16  0  -0.344   6.7512   1.0774   0.0426
 IW4  CAI   C   CR16  0  -0.375   4.4325   1.7631   0.0755
 IW4  CAJ   C   CR16  0  -0.401   5.0079  -0.5737   0.0271
 IW4  CAK   C   CR16  0  -0.295  -0.8288   1.3836   0.0148
 IW4  CAL   C   CR16  0  -0.316  -0.2537  -0.9274   0.1058
 IW4  CAM   C   CR6   0   0.326   6.3733  -0.2693   0.0235
 IW4  CAN   C   CR6   0  -0.178  -2.1687   1.0476   0.0041
 IW4  CAO   C   CR6   0  -0.159  -1.5936  -1.2512   0.0959
 IW4  CAP   C   CR6   0   0.398  -2.6194  -0.2844   0.0375
 IW4  CAQ   C   CR6   0   0.185   4.0318   0.4222   0.0524
 IW4  CAR   C   CR6   0   0.159   0.1623   0.4045   0.0602
 IW4  HNAA  H   HNH2  0   0.378   7.0193  -2.1654  -0.3073
 IW4  HNAB  H   HNH2  0   0.378   8.2321  -1.0217  -0.2870
 IW4  HNAC  H   HNH2  0   0.396  -4.6025   0.0700  -0.2571
 IW4  HNAD  H   HNH2  0   0.396  -4.1999  -1.5505  -0.1866
 IW4  HAE   H   H     0   0.249   2.4812  -1.0712   0.0396
 IW4  HAF   H   H     0   0.254   1.7110   1.8898   0.0645
 IW4  HAG   H   HCR6  0   0.252   6.0931   3.1078   0.0827
 IW4  HAH   H   HCR6  0   0.255   7.8020   1.3423   0.0370
 IW4  HAI   H   HCR6  0   0.245   3.7036   2.5619   0.0963
 IW4  HAJ   H   HCR6  0   0.251   4.6999  -1.6141   0.0094
 IW4  HAK   H   HCR6  0   0.279  -0.5390   2.4265  -0.0149
 IW4  HAL   H   HCR6  0   0.280   0.4788  -1.7224   0.1501
 IW4  NAB   N   NH2   0  -0.842  -3.9397  -0.6129   0.0711

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
 IW4  CAM   NAA   single    1.379  0.020  1.379
 IW4  NAA   HNAA  single    0.890  0.020  1.040
 IW4  NAA   HNAB  single    0.890  0.020  1.040
 IW4  NAB   CAP   single    1.361  0.020  1.361
 IW4  NAB   HNAC  single    0.890  0.020  1.040
 IW4  NAB   HNAD  single    0.890  0.020  1.040
 IW4  BRAC  CAN   single    1.891  0.020  1.891
 IW4  BRAD  CAO   single    1.892  0.020  1.892
 IW4  CAF   CAE   double    1.340  0.020  1.340
 IW4  CAE   CAQ   single    1.463  0.020  1.463
 IW4  CAE   HAE   single    0.930  0.020  1.080
 IW4  CAR   CAF   single    1.459  0.020  1.459
 IW4  CAF   HAF   single    0.930  0.020  1.080
 IW4  CAI   CAG   aromatic  1.385  0.020  1.385
 IW4  CAG   CAH   aromatic  1.387  0.020  1.387
 IW4  CAG   HAG   single    0.930  0.020  1.080
 IW4  CAM   CAH   aromatic  1.399  0.020  1.399
 IW4  CAH   HAH   single    0.930  0.020  1.080
 IW4  CAQ   CAI   aromatic  1.400  0.020  1.400
 IW4  CAI   HAI   single    0.930  0.020  1.080
 IW4  CAQ   CAJ   aromatic  1.395  0.020  1.395
 IW4  CAJ   CAM   aromatic  1.399  0.020  1.399
 IW4  CAJ   HAJ   single    0.930  0.020  1.080
 IW4  CAN   CAK   aromatic  1.381  0.020  1.381
 IW4  CAK   CAR   aromatic  1.394  0.020  1.394
 IW4  CAK   HAK   single    0.930  0.020  1.080
 IW4  CAO   CAL   aromatic  1.378  0.020  1.378
 IW4  CAL   CAR   aromatic  1.396  0.020  1.396
 IW4  CAL   HAL   single    0.930  0.020  1.080
 IW4  CAP   CAN   aromatic  1.407  0.020  1.407
 IW4  CAP   CAO   aromatic  1.411  0.020  1.411

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
 IW4  HNAB  NAA  HNAA  111.70  3.000
 IW4  HNAB  NAA  CAM   115.66  3.000
 IW4  HNAA  NAA  CAM   115.76  3.000
 IW4  HAE   CAE  CAQ   114.44  3.000
 IW4  HAE   CAE  CAF   119.34  3.000
 IW4  CAQ   CAE  CAF   126.21  3.000
 IW4  HAF   CAF  CAR   114.19  3.000
 IW4  HAF   CAF  CAE   119.33  3.000
 IW4  CAR   CAF  CAE   126.48  3.000
 IW4  HAG   CAG  CAI   119.47  3.000
 IW4  HAG   CAG  CAH   119.06  3.000
 IW4  CAI   CAG  CAH   121.46  3.000
 IW4  HAH   CAH  CAM   119.82  3.000
 IW4  HAH   CAH  CAG   120.14  3.000
 IW4  CAM   CAH  CAG   120.04  3.000
 IW4  HAI   CAI  CAQ   121.00  3.000
 IW4  HAI   CAI  CAG   119.56  3.000
 IW4  CAQ   CAI  CAG   119.45  3.000
 IW4  HAJ   CAJ  CAQ   119.10  3.000
 IW4  HAJ   CAJ  CAM   119.05  3.000
 IW4  CAQ   CAJ  CAM   121.85  3.000
 IW4  HAK   CAK  CAR   119.15  3.000
 IW4  HAK   CAK  CAN   119.58  3.000
 IW4  CAR   CAK  CAN   121.27  3.000
 IW4  HAL   CAL  CAR   120.04  3.000
 IW4  HAL   CAL  CAO   119.07  3.000
 IW4  CAR   CAL  CAO   120.89  3.000
 IW4  CAJ   CAM  CAH   118.24  3.000
 IW4  CAJ   CAM  NAA   120.67  3.000
 IW4  CAH   CAM  NAA   121.04  3.000
 IW4  CAP   CAN  CAK   122.75  3.000
 IW4  CAP   CAN  BRAC  119.31  3.000
 IW4  CAK   CAN  BRAC  117.94  3.000
 IW4  CAP   CAO  CAL   123.10  3.000
 IW4  CAP   CAO  BRAD  119.05  3.000
 IW4  CAL   CAO  BRAD  117.85  3.000
 IW4  CAO   CAP  CAN   114.64  3.000
 IW4  CAO   CAP  NAB   122.61  3.000
 IW4  CAN   CAP  NAB   122.69  3.000
 IW4  CAJ   CAQ  CAI   118.95  3.000
 IW4  CAJ   CAQ  CAE   117.83  3.000
 IW4  CAI   CAQ  CAE   123.22  3.000
 IW4  CAL   CAR  CAK   117.34  3.000
 IW4  CAL   CAR  CAF   123.65  3.000
 IW4  CAK   CAR  CAF   119.01  3.000
 IW4  HNAD  NAB  HNAC  112.23  3.000
 IW4  HNAD  NAB  CAP   117.99  3.000
 IW4  HNAC  NAB  CAP   117.83  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
 IW4  CONST_01  CAJ  CAQ  CAI  CAG      0.00   0.0  0
 IW4  CONST_02  CAJ  CAM  CAH  CAG      0.00   0.0  0
 IW4  CONST_03  CAQ  CAI  CAG  CAH      0.00   0.0  0
 IW4  CONST_04  CAQ  CAJ  CAM  CAH      0.00   0.0  0
 IW4  CONST_05  CAM  CAH  CAG  CAI      0.00   0.0  0
 IW4  CONST_06  CAM  CAJ  CAQ  CAI      0.00   0.0  0
 IW4  CONST_07  CAO  CAP  CAN  CAK      0.00   0.0  0
 IW4  CONST_08  CAO  CAL  CAR  CAK      0.00   0.0  0
 IW4  CONST_09  CAN  CAP  CAO  CAL      0.00   0.0  0
 IW4  CONST_10  CAN  CAK  CAR  CAL      0.00   0.0  0
 IW4  CONST_11  CAR  CAK  CAN  CAP      0.00   0.0  0
 IW4  CONST_12  CAR  CAL  CAO  CAP      0.00   0.0  0
 IW4  CONST_13  CAG  CAH  CAM  NAA    180.00   0.0  0
 IW4  CONST_14  CAQ  CAJ  CAM  NAA    180.00   0.0  0
 IW4  CONST_15  CAK  CAN  CAP  NAB    180.00   0.0  0
 IW4  CONST_16  CAL  CAO  CAP  NAB    180.00   0.0  0
 IW4  CONST_17  CAR  CAK  CAN  BRAC   180.00   0.0  0
 IW4  CONST_18  CAO  CAP  CAN  BRAC   180.00   0.0  0
 IW4  CONST_19  CAR  CAL  CAO  BRAD   180.00   0.0  0
 IW4  CONST_20  CAN  CAP  CAO  BRAD   180.00   0.0  0
 IW4  CONST_21  CAG  CAI  CAQ  CAE    180.00   0.0  0
 IW4  CONST_22  CAM  CAJ  CAQ  CAE    180.00   0.0  0
 IW4  CONST_23  CAN  CAK  CAR  CAF    180.00   0.0  0
 IW4  CONST_24  CAO  CAL  CAR  CAF    180.00   0.0  0
 IW4  CONST_25  HAI  CAI  CAG  CAH    180.00   0.0  0
 IW4  CONST_26  HAJ  CAJ  CAM  CAH    180.00   0.0  0
 IW4  CONST_27  HAH  CAH  CAG  CAI    180.00   0.0  0
 IW4  CONST_28  HAL  CAL  CAR  CAK    180.00   0.0  0
 IW4  CONST_29  HAK  CAK  CAR  CAL    180.00   0.0  0
 IW4  CONST_30  HAG  CAG  CAH  CAM    180.00   0.0  0
 IW4  Var_01    CAR  CAF  CAE  CAQ   -179.99   0.0  2
 IW4  Var_02    CAK  CAR  CAF  CAE   -177.36  30.0  3
 IW4  Var_03    CAI  CAQ  CAE  CAF      0.58  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
 IW4  plan-1  NAA   0.020
 IW4  plan-1  CAE   0.020
 IW4  plan-1  CAG   0.020
 IW4  plan-1  CAH   0.020
 IW4  plan-1  CAI   0.020
 IW4  plan-1  CAJ   0.020
 IW4  plan-1  CAM   0.020
 IW4  plan-1  CAQ   0.020
 IW4  plan-1  HAG   0.020
 IW4  plan-1  HAH   0.020
 IW4  plan-1  HAI   0.020
 IW4  plan-1  HAJ   0.020
 IW4  plan-2  BRAC  0.020
 IW4  plan-2  BRAD  0.020
 IW4  plan-2  CAF   0.020
 IW4  plan-2  CAK   0.020
 IW4  plan-2  CAL   0.020
 IW4  plan-2  CAN   0.020
 IW4  plan-2  CAO   0.020
 IW4  plan-2  CAP   0.020
 IW4  plan-2  CAR   0.020
 IW4  plan-2  HAK   0.020
 IW4  plan-2  HAL   0.020
 IW4  plan-2  NAB   0.020
 IW4  plan-3  NAA   0.020
 IW4  plan-3  CAM   0.020
 IW4  plan-3  HNAA  0.020
 IW4  plan-3  HNAB  0.020
 IW4  plan-4  CAP   0.020
 IW4  plan-4  HNAC  0.020
 IW4  plan-4  HNAD  0.020
 IW4  plan-4  NAB   0.020
 IW4  plan-5  CAE   0.020
 IW4  plan-5  CAF   0.020
 IW4  plan-5  CAQ   0.020
 IW4  plan-5  CAR   0.020
 IW4  plan-5  HAE   0.020
 IW4  plan-5  HAF   0.020

