# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:44:56 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)\C=C\c2cc(Br)c(O)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
 IW3  IW3  4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol  ligand  29  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IW3
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
 IW3  NAA   N   NH2   0  -0.855   8.1718  -0.6326   0.0768
 IW3  BRAC  BR  BR    0  -0.016  -3.3005  -2.5452   0.1610
 IW3  BRAD  BR  BR    0  -0.012  -2.3577   3.0302  -0.0483
 IW3  CAE   C   C1    0  -0.303   2.5903   0.3249   0.0447
 IW3  CAF   C   C1    0  -0.324   1.5892  -0.5678   0.0528
 IW3  CAG   C   CR16  0  -0.317   6.2961   0.8881   0.0497
 IW3  CAH   C   CR16  0  -0.300   5.9115  -1.4823   0.0192
 IW3  CAI   C   CR16  0  -0.305   4.9298   1.0966   0.0542
 IW3  CAJ   C   CR16  0  -0.330   4.5506  -1.2589   0.0237
 IW3  CAK   C   CR16  0  -0.298  -0.7518  -1.3135   0.0960
 IW3  CAL   C   CR16  0  -0.309  -0.3482   1.0401   0.0094
 IW3  CAM   C   CR6   0   0.302   6.8196  -0.4107   0.0324
 IW3  CAN   C   CR6   0   0.430  -2.6386   0.2178   0.0603
 IW3  CAO   C   CR6   0  -0.218  -2.1160  -1.0755   0.1003
 IW3  CAP   C   CR6   0  -0.190  -1.7087   1.2643   0.0132
 IW3  CAQ   C   CR6   0   0.140   4.0175   0.0365   0.0422
 IW3  CAR   C   CR6   0   0.164   0.1617  -0.2614   0.0527
 IW3  HNAA  H   HNH2  0   0.384   8.7626   0.1246  -0.2255
 IW3  HNAB  H   HNH2  0   0.383   8.4937  -1.5281  -0.2524
 IW3  HOAB  H   HOH1  0   0.481  -4.4992  -0.2544   0.0959
 IW3  HAE   H   H     0   0.248   2.3506   1.3845   0.0405
 IW3  HAF   H   H     0   0.250   1.8203  -1.6283   0.0634
 IW3  HAG   H   HCR6  0   0.258   6.9694   1.7371   0.0600
 IW3  HAH   H   HCR6  0   0.258   6.2857  -2.4994   0.0033
 IW3  HAI   H   HCR6  0   0.249   4.5590   2.1154   0.0661
 IW3  HAJ   H   HCR6  0   0.251   3.8918  -2.1188   0.0082
 IW3  HAK   H   HCR6  0   0.283  -0.3875  -2.3326   0.1277
 IW3  HAL   H   HCR6  0   0.282   0.3241   1.8870  -0.0278
 IW3  OAB   O   OH1   0  -0.588  -3.9345   0.5286   0.0638

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
 IW3  NAA  CAM   single    1.371  0.020  1.371
 IW3  NAA  HNAA  single    0.890  0.020  1.040
 IW3  NAA  HNAB  single    0.890  0.020  1.040
 IW3  CAN  OAB   single    1.333  0.020  1.333
 IW3  OAB  HOAB  single    0.850  0.020  0.980
 IW3  CAO  BRAC  single    1.889  0.020  1.889
 IW3  CAP  BRAD  single    1.882  0.020  1.882
 IW3  CAQ  CAE   single    1.456  0.020  1.456
 IW3  CAE  CAF   double    1.341  0.020  1.341
 IW3  CAE  HAE   single    0.930  0.020  1.080
 IW3  CAF  CAR   single    1.460  0.020  1.460
 IW3  CAF  HAF   single    0.930  0.020  1.080
 IW3  CAM  CAG   aromatic  1.400  0.020  1.400
 IW3  CAG  CAI   aromatic  1.382  0.020  1.382
 IW3  CAG  HAG   single    0.930  0.020  1.080
 IW3  CAM  CAH   aromatic  1.405  0.020  1.405
 IW3  CAH  CAJ   aromatic  1.379  0.020  1.379
 IW3  CAH  HAH   single    0.930  0.020  1.080
 IW3  CAI  CAQ   aromatic  1.399  0.020  1.399
 IW3  CAI  HAI   single    0.930  0.020  1.080
 IW3  CAJ  CAQ   aromatic  1.401  0.020  1.401
 IW3  CAJ  HAJ   single    0.930  0.020  1.080
 IW3  CAR  CAK   aromatic  1.394  0.020  1.394
 IW3  CAK  CAO   aromatic  1.385  0.020  1.385
 IW3  CAK  HAK   single    0.930  0.020  1.080
 IW3  CAR  CAL   aromatic  1.399  0.020  1.399
 IW3  CAL  CAP   aromatic  1.379  0.020  1.379
 IW3  CAL  HAL   single    0.930  0.020  1.080
 IW3  CAO  CAN   aromatic  1.396  0.020  1.396
 IW3  CAP  CAN   aromatic  1.401  0.020  1.401

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
 IW3  HNAB  NAA  HNAA  112.53  3.000
 IW3  HNAB  NAA  CAM   116.66  3.000
 IW3  HNAA  NAA  CAM   116.57  3.000
 IW3  HAE   CAE  CAQ   114.18  3.000
 IW3  HAE   CAE  CAF   118.98  3.000
 IW3  CAQ   CAE  CAF   126.85  3.000
 IW3  HAF   CAF  CAR   114.40  3.000
 IW3  HAF   CAF  CAE   119.44  3.000
 IW3  CAR   CAF  CAE   126.16  3.000
 IW3  HAG   CAG  CAM   119.63  3.000
 IW3  HAG   CAG  CAI   119.74  3.000
 IW3  CAM   CAG  CAI   120.63  3.000
 IW3  HAH   CAH  CAM   119.53  3.000
 IW3  HAH   CAH  CAJ   119.52  3.000
 IW3  CAM   CAH  CAJ   120.95  3.000
 IW3  HAI   CAI  CAQ   119.29  3.000
 IW3  HAI   CAI  CAG   118.68  3.000
 IW3  CAQ   CAI  CAG   122.03  3.000
 IW3  HAJ   CAJ  CAQ   120.18  3.000
 IW3  HAJ   CAJ  CAH   118.13  3.000
 IW3  CAQ   CAJ  CAH   121.69  3.000
 IW3  HAK   CAK  CAR   119.39  3.000
 IW3  HAK   CAK  CAO   119.55  3.000
 IW3  CAR   CAK  CAO   121.06  3.000
 IW3  HAL   CAL  CAR   120.20  3.000
 IW3  HAL   CAL  CAP   119.07  3.000
 IW3  CAR   CAL  CAP   120.73  3.000
 IW3  CAH   CAM  CAG   117.77  3.000
 IW3  CAH   CAM  NAA   120.96  3.000
 IW3  CAG   CAM  NAA   121.22  3.000
 IW3  CAP   CAN  CAO   116.41  3.000
 IW3  CAP   CAN  OAB   118.13  3.000
 IW3  CAO   CAN  OAB   125.47  3.000
 IW3  CAN   CAO  CAK   121.88  3.000
 IW3  CAN   CAO  BRAC  119.16  3.000
 IW3  CAK   CAO  BRAC  118.96  3.000
 IW3  CAN   CAP  CAL   122.25  3.000
 IW3  CAN   CAP  BRAD  118.23  3.000
 IW3  CAL   CAP  BRAD  119.51  3.000
 IW3  CAJ   CAQ  CAI   116.92  3.000
 IW3  CAJ   CAQ  CAE   123.79  3.000
 IW3  CAI   CAQ  CAE   119.28  3.000
 IW3  CAL   CAR  CAK   117.68  3.000
 IW3  CAL   CAR  CAF   123.49  3.000
 IW3  CAK   CAR  CAF   118.84  3.000
 IW3  HOAB  OAB  CAN   112.31  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
 IW3  CONST_01  CAJ  CAH  CAM  CAG      0.00   0.0  0
 IW3  CONST_02  CAJ  CAQ  CAI  CAG      0.00   0.0  0
 IW3  CONST_03  CAI  CAG  CAM  CAH      0.00   0.0  0
 IW3  CONST_04  CAI  CAQ  CAJ  CAH      0.00   0.0  0
 IW3  CONST_05  CAP  CAL  CAR  CAK      0.00   0.0  0
 IW3  CONST_06  CAP  CAN  CAO  CAK      0.00   0.0  0
 IW3  CONST_07  CAO  CAK  CAR  CAL      0.00   0.0  0
 IW3  CONST_08  CAO  CAN  CAP  CAL      0.00   0.0  0
 IW3  CONST_09  CAQ  CAI  CAG  CAM      0.00   0.0  0
 IW3  CONST_10  CAQ  CAJ  CAH  CAM      0.00   0.0  0
 IW3  CONST_11  CAR  CAK  CAO  CAN      0.00   0.0  0
 IW3  CONST_12  CAR  CAL  CAP  CAN      0.00   0.0  0
 IW3  CONST_13  CAI  CAG  CAM  NAA    180.00   0.0  0
 IW3  CONST_14  CAJ  CAH  CAM  NAA    180.00   0.0  0
 IW3  CONST_15  CAK  CAO  CAN  OAB    180.00   0.0  0
 IW3  CONST_16  CAL  CAP  CAN  OAB    180.00   0.0  0
 IW3  CONST_17  CAR  CAK  CAO  BRAC   180.00   0.0  0
 IW3  CONST_18  CAP  CAN  CAO  BRAC   180.00   0.0  0
 IW3  CONST_19  CAR  CAL  CAP  BRAD   180.00   0.0  0
 IW3  CONST_20  CAO  CAN  CAP  BRAD   180.00   0.0  0
 IW3  CONST_21  CAG  CAI  CAQ  CAE    180.00   0.0  0
 IW3  CONST_22  CAH  CAJ  CAQ  CAE    180.00   0.0  0
 IW3  CONST_23  CAO  CAK  CAR  CAF    180.00   0.0  0
 IW3  CONST_24  CAP  CAL  CAR  CAF    180.00   0.0  0
 IW3  CONST_25  HAH  CAH  CAM  CAG    180.00   0.0  0
 IW3  CONST_26  HAG  CAG  CAM  CAH    180.00   0.0  0
 IW3  CONST_27  HAJ  CAJ  CAQ  CAI    180.00   0.0  0
 IW3  CONST_28  HAI  CAI  CAQ  CAJ    180.00   0.0  0
 IW3  CONST_29  HAL  CAL  CAR  CAK    180.00   0.0  0
 IW3  CONST_30  HAK  CAK  CAR  CAL    180.00   0.0  0
 IW3  Var_01    CAR  CAF  CAE  CAQ   -179.88   0.0  2
 IW3  Var_02    CAK  CAR  CAF  CAE   -178.40  30.0  2
 IW3  Var_03    CAI  CAQ  CAE  CAF   -179.02  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
 IW3  plan-1  NAA   0.020
 IW3  plan-1  CAE   0.020
 IW3  plan-1  CAG   0.020
 IW3  plan-1  CAH   0.020
 IW3  plan-1  CAI   0.020
 IW3  plan-1  CAJ   0.020
 IW3  plan-1  CAM   0.020
 IW3  plan-1  CAQ   0.020
 IW3  plan-1  HAG   0.020
 IW3  plan-1  HAH   0.020
 IW3  plan-1  HAI   0.020
 IW3  plan-1  HAJ   0.020
 IW3  plan-2  BRAC  0.020
 IW3  plan-2  BRAD  0.020
 IW3  plan-2  CAF   0.020
 IW3  plan-2  CAK   0.020
 IW3  plan-2  CAL   0.020
 IW3  plan-2  CAN   0.020
 IW3  plan-2  CAO   0.020
 IW3  plan-2  CAP   0.020
 IW3  plan-2  CAR   0.020
 IW3  plan-2  HAK   0.020
 IW3  plan-2  HAL   0.020
 IW3  plan-2  OAB   0.020
 IW3  plan-3  NAA   0.020
 IW3  plan-3  CAM   0.020
 IW3  plan-3  HNAA  0.020
 IW3  plan-3  HNAB  0.020
 IW3  plan-4  CAE   0.020
 IW3  plan-4  CAF   0.020
 IW3  plan-4  CAQ   0.020
 IW3  plan-4  CAR   0.020
 IW3  plan-4  HAE   0.020
 IW3  plan-4  HAF   0.020

