# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 21:21:09 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(/C=C/c2c(Cl)cccc2Cl)cc1Br
#
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
 IW1  IW1  2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol  ligand  27  19  .  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_IW1
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
 IW1  OAA   O   OH1   0  -0.584  -4.2420   0.5999   0.1403
 IW1  CLAC  CL  CL    0  -0.113   3.2926  -2.1626   1.8143
 IW1  BRAD  BR  BR    0  -0.008  -3.6730  -2.4188  -0.5045
 IW1  BRAE  BR  BR    0  -0.005  -2.6211   3.0139   0.6836
 IW1  CAF   C   C1    0  -0.241   1.2501  -0.5837  -0.0755
 IW1  CAG   C   C1    0  -0.315   2.2643   0.2572   0.1389
 IW1  CAH   C   CR16  0  -0.288   6.4252  -0.7266  -0.1473
 IW1  CAI   C   CR16  0  -0.183   5.9066   0.3510  -0.8467
 IW1  CAJ   C   CR16  0  -0.184   5.6015  -1.4991   0.6540
 IW1  CAK   C   CR16  0  -0.292  -1.1014  -1.2659  -0.2417
 IW1  CAL   C   CR16  0  -0.290  -0.6510   1.0270   0.2701
 IW1  CAM   C   CR6   0   0.442  -2.9548   0.2693   0.0813
 IW1  CAN   C   CR6   0  -0.130   4.5576   0.6365  -0.7335
 IW1  CAO   C   CR6   0  -0.145   4.2531  -1.1906   0.7494
 IW1  CAP   C   CR6   0  -0.220  -2.4605  -1.0075  -0.1931
 IW1  CAQ   C   CR6   0  -0.195  -2.0063   1.2753   0.3114
 IW1  CAR   C   CR6   0   0.139  -0.1727  -0.2550  -0.0107
 IW1  CAS   C   CR6   0   0.267   3.6812  -0.1196   0.0536
 IW1  HOAA  H   HOH1  0   0.485  -4.8253  -0.1455  -0.0541
 IW1  HAF   H   H     0   0.264   1.4670  -1.6132  -0.3388
 IW1  HAG   H   H     0   0.278   2.0757   1.3015   0.3642
 IW1  HAH   H   HCR6  0   0.280   7.4769  -0.9650  -0.2262
 IW1  HAI   H   HCR6  0   0.288   6.5419   0.9587  -1.4755
 IW1  HAJ   H   HCR6  0   0.287   6.0061  -2.3340   1.2089
 IW1  HAK   H   HCR6  0   0.289  -0.7539  -2.2668  -0.4638
 IW1  HAL   H   HCR6  0   0.284   0.0392   1.8399   0.4524
 IW1  CLAB  CL  CL    0  -0.110   3.9263   1.9769  -1.6314

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
 IW1  CAM  OAA   single    1.330  0.020  1.330
 IW1  OAA  HOAA  single    0.850  0.020  0.980
 IW1  CAN  CLAB  single    1.733  0.020  1.733
 IW1  CAO  CLAC  single    1.732  0.020  1.732
 IW1  CAP  BRAD  single    1.887  0.020  1.887
 IW1  CAQ  BRAE  single    1.881  0.020  1.881
 IW1  CAG  CAF   double    1.335  0.020  1.335
 IW1  CAF  CAR   single    1.462  0.020  1.462
 IW1  CAF  HAF   single    0.930  0.020  1.080
 IW1  CAS  CAG   single    1.469  0.020  1.469
 IW1  CAG  HAG   single    0.930  0.020  1.080
 IW1  CAH  CAJ   aromatic  1.385  0.020  1.385
 IW1  CAH  CAI   aromatic  1.385  0.020  1.385
 IW1  CAH  HAH   single    0.930  0.020  1.080
 IW1  CAI  CAN   aromatic  1.383  0.020  1.383
 IW1  CAI  HAI   single    0.930  0.020  1.080
 IW1  CAJ  CAO   aromatic  1.387  0.020  1.387
 IW1  CAJ  HAJ   single    0.930  0.020  1.080
 IW1  CAR  CAK   aromatic  1.392  0.020  1.392
 IW1  CAK  CAP   aromatic  1.384  0.020  1.384
 IW1  CAK  HAK   single    0.930  0.020  1.080
 IW1  CAR  CAL   aromatic  1.397  0.020  1.397
 IW1  CAL  CAQ   aromatic  1.378  0.020  1.378
 IW1  CAL  HAL   single    0.930  0.020  1.080
 IW1  CAQ  CAM   aromatic  1.402  0.020  1.402
 IW1  CAP  CAM   aromatic  1.396  0.020  1.396
 IW1  CAN  CAS   aromatic  1.400  0.020  1.400
 IW1  CAO  CAS   aromatic  1.399  0.020  1.399

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
 IW1  HOAA  OAA  CAM   112.55  3.000
 IW1  HAF   CAF  CAR   114.77  3.000
 IW1  HAF   CAF  CAG   119.01  3.000
 IW1  CAR   CAF  CAG   126.22  3.000
 IW1  HAG   CAG  CAS   115.26  3.000
 IW1  HAG   CAG  CAF   120.51  3.000
 IW1  CAS   CAG  CAF   124.21  3.000
 IW1  HAH   CAH  CAJ   119.86  3.000
 IW1  HAH   CAH  CAI   119.92  3.000
 IW1  CAJ   CAH  CAI   120.22  3.000
 IW1  HAI   CAI  CAN   120.31  3.000
 IW1  HAI   CAI  CAH   120.73  3.000
 IW1  CAN   CAI  CAH   118.96  3.000
 IW1  HAJ   CAJ  CAO   120.03  3.000
 IW1  HAJ   CAJ  CAH   120.35  3.000
 IW1  CAO   CAJ  CAH   119.62  3.000
 IW1  HAK   CAK  CAR   119.43  3.000
 IW1  HAK   CAK  CAP   119.67  3.000
 IW1  CAR   CAK  CAP   120.90  3.000
 IW1  HAL   CAL  CAR   120.33  3.000
 IW1  HAL   CAL  CAQ   119.14  3.000
 IW1  CAR   CAL  CAQ   120.53  3.000
 IW1  CAQ   CAM  CAP   116.67  3.000
 IW1  CAP   CAM  OAA   125.34  3.000
 IW1  CAQ   CAM  OAA   117.98  3.000
 IW1  CAS   CAN  CAI   123.03  3.000
 IW1  CAS   CAN  CLAB  118.76  3.000
 IW1  CAI   CAN  CLAB  118.20  3.000
 IW1  CAS   CAO  CAJ   122.24  3.000
 IW1  CAS   CAO  CLAC  120.56  3.000
 IW1  CAJ   CAO  CLAC  117.17  3.000
 IW1  CAM   CAP  CAK   121.68  3.000
 IW1  CAM   CAP  BRAD  119.27  3.000
 IW1  CAK   CAP  BRAD  119.05  3.000
 IW1  CAM   CAQ  CAL   122.09  3.000
 IW1  CAM   CAQ  BRAE  118.33  3.000
 IW1  CAL   CAQ  BRAE  119.58  3.000
 IW1  CAL   CAR  CAK   118.13  3.000
 IW1  CAL   CAR  CAF   123.27  3.000
 IW1  CAK   CAR  CAF   118.60  3.000
 IW1  CAO   CAS  CAN   115.92  3.000
 IW1  CAO   CAS  CAG   124.17  3.000
 IW1  CAN   CAS  CAG   119.88  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
 IW1  CONST_01  CAS  CAO  CAJ  CAH      0.00   0.0  0
 IW1  CONST_02  CAS  CAN  CAI  CAH      0.00   0.0  0
 IW1  CONST_03  CAO  CAJ  CAH  CAI      0.00   0.0  0
 IW1  CONST_04  CAO  CAS  CAN  CAI      0.00   0.0  0
 IW1  CONST_05  CAN  CAI  CAH  CAJ      0.00   0.0  0
 IW1  CONST_06  CAN  CAS  CAO  CAJ      0.00   0.0  0
 IW1  CONST_07  CAQ  CAL  CAR  CAK      0.00   0.0  0
 IW1  CONST_08  CAQ  CAM  CAP  CAK      0.00   0.0  0
 IW1  CONST_09  CAP  CAK  CAR  CAL      0.00   0.0  0
 IW1  CONST_10  CAP  CAM  CAQ  CAL      0.00   0.0  0
 IW1  CONST_11  CAR  CAL  CAQ  CAM      0.00   0.0  0
 IW1  CONST_12  CAR  CAK  CAP  CAM      0.00   0.0  0
 IW1  CONST_13  CAL  CAQ  CAM  OAA    180.00   0.0  0
 IW1  CONST_14  CAK  CAP  CAM  OAA    180.00   0.0  0
 IW1  CONST_15  CAH  CAI  CAN  CLAB   180.00   0.0  0
 IW1  CONST_16  CAO  CAS  CAN  CLAB   180.00   0.0  0
 IW1  CONST_17  CAH  CAJ  CAO  CLAC   180.00   0.0  0
 IW1  CONST_18  CAN  CAS  CAO  CLAC   180.00   0.0  0
 IW1  CONST_19  CAR  CAK  CAP  BRAD   180.00   0.0  0
 IW1  CONST_20  CAQ  CAM  CAP  BRAD   180.00   0.0  0
 IW1  CONST_21  CAR  CAL  CAQ  BRAE   180.00   0.0  0
 IW1  CONST_22  CAP  CAM  CAQ  BRAE   180.00   0.0  0
 IW1  CONST_23  CAP  CAK  CAR  CAF    180.00   0.0  0
 IW1  CONST_24  CAQ  CAL  CAR  CAF    180.00   0.0  0
 IW1  CONST_25  CAI  CAN  CAS  CAG    180.00   0.0  0
 IW1  CONST_26  CAJ  CAO  CAS  CAG    180.00   0.0  0
 IW1  CONST_27  HAJ  CAJ  CAH  CAI    180.00   0.0  0
 IW1  CONST_28  HAI  CAI  CAH  CAJ    180.00   0.0  0
 IW1  CONST_29  HAL  CAL  CAR  CAK    180.00   0.0  0
 IW1  CONST_30  HAK  CAK  CAR  CAL    180.00   0.0  0
 IW1  CONST_31  HAH  CAH  CAI  CAN    180.00   0.0  0
 IW1  Var_01    CAS  CAG  CAF  CAR   -179.59   0.0  2
 IW1  Var_02    CAN  CAS  CAG  CAF    128.42  30.0  2
 IW1  Var_03    CAK  CAR  CAF  CAG   -178.92  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
 IW1  plan-1  CLAC  0.020
 IW1  plan-1  CAG   0.020
 IW1  plan-1  CAH   0.020
 IW1  plan-1  CAI   0.020
 IW1  plan-1  CAJ   0.020
 IW1  plan-1  CAN   0.020
 IW1  plan-1  CAO   0.020
 IW1  plan-1  CAS   0.020
 IW1  plan-1  HAH   0.020
 IW1  plan-1  HAI   0.020
 IW1  plan-1  HAJ   0.020
 IW1  plan-1  CLAB  0.020
 IW1  plan-2  OAA   0.020
 IW1  plan-2  BRAD  0.020
 IW1  plan-2  BRAE  0.020
 IW1  plan-2  CAF   0.020
 IW1  plan-2  CAK   0.020
 IW1  plan-2  CAL   0.020
 IW1  plan-2  CAM   0.020
 IW1  plan-2  CAP   0.020
 IW1  plan-2  CAQ   0.020
 IW1  plan-2  CAR   0.020
 IW1  plan-2  HAK   0.020
 IW1  plan-2  HAL   0.020
 IW1  plan-3  CAF   0.020
 IW1  plan-3  CAG   0.020
 IW1  plan-3  CAR   0.020
 IW1  plan-3  CAS   0.020
 IW1  plan-3  HAF   0.020
 IW1  plan-3  HAG   0.020

