# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 22:10:26 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(CCc2c(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
 IW2  IW2  2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol  ligand  29  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_IW2
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
 IW2  OAA   O   OH1   0  -0.592   4.2158  -0.0933   0.3682
 IW2  CLAC  CL  CL    0  -0.118  -3.4547   2.7093   0.0431
 IW2  BRAD  BR  BR    0  -0.017   3.2519  -2.8341  -0.2161
 IW2  BRAE  BR  BR    0  -0.018   2.9497   2.7734   0.4906
 IW2  CAF   C   CR16  0  -0.293  -6.3881   0.0553  -0.2834
 IW2  CAG   C   CR16  0  -0.184  -5.7432  -1.1536  -0.0828
 IW2  CAH   C   CR16  0  -0.183  -5.6748   1.2412  -0.2359
 IW2  CAI   C   CR16  0  -0.284   0.8984  -1.2783  -0.4859
 IW2  CAJ   C   CR16  0  -0.275   0.7775   1.0873  -0.1909
 IW2  CAK   C   CH2   0  -0.508  -1.3343  -0.1411  -0.7583
 IW2  CAL   C   CH2   0  -0.509  -2.1487  -0.0126   0.5376
 IW2  CAM   C   CR6   0  -0.142  -4.3825  -1.1572   0.1794
 IW2  CAN   C   CR6   0  -0.142  -4.3147   1.2009   0.0266
 IW2  CAO   C   CR6   0   0.436   2.9093  -0.0446   0.1030
 IW2  CAP   C   CR6   0  -0.201   2.2523  -1.2394  -0.1995
 IW2  CAQ   C   CR6   0  -0.216   2.1313   1.1171   0.0980
 IW2  CAR   C   CR6   0   0.118   0.1427  -0.1127  -0.4864
 IW2  CAS   C   CR6   0   0.296  -3.6228   0.0113   0.2620
 IW2  HOAA  H   HOH1  0   0.482   4.5778   0.7747   0.5878
 IW2  HAF   H   HCR6  0   0.279  -7.4503   0.0727  -0.4843
 IW2  HAG   H   HCR6  0   0.286  -6.2919  -2.0836  -0.1338
 IW2  HAH   H   HCR6  0   0.286  -6.1702   2.1871  -0.4049
 IW2  HAI   H   HCR6  0   0.279   0.4244  -2.2239  -0.7173
 IW2  HAJ   H   HCR6  0   0.277   0.2063   2.0079  -0.1897
 IW2  HAK   H   HCH2  0   0.261  -1.6020  -1.0717  -1.2613
 IW2  HAKA  H   HCH2  0   0.263  -1.5996   0.6715  -1.4384
 IW2  HAL   H   HCH2  0   0.269  -1.9060  -0.8416   1.2028
 IW2  HALA  H   HCH2  0   0.268  -1.8554   0.8955   1.0638
 IW2  CLAB  CL  CL    0  -0.117  -3.6086  -2.6960   0.3953

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
 IW2  OAA   CAO   single    1.334  0.020  1.334
 IW2  OAA   HOAA  single    0.850  0.020  0.980
 IW2  CLAB  CAM   single    1.736  0.020  1.736
 IW2  CLAC  CAN   single    1.736  0.020  1.736
 IW2  BRAD  CAP   single    1.882  0.020  1.882
 IW2  BRAE  CAQ   single    1.889  0.020  1.889
 IW2  CAH   CAF   aromatic  1.385  0.020  1.385
 IW2  CAG   CAF   aromatic  1.385  0.020  1.385
 IW2  CAF   HAF   single    0.930  0.020  1.080
 IW2  CAM   CAG   aromatic  1.386  0.020  1.386
 IW2  CAG   HAG   single    0.930  0.020  1.080
 IW2  CAN   CAH   aromatic  1.386  0.020  1.386
 IW2  CAH   HAH   single    0.930  0.020  1.080
 IW2  CAP   CAI   aromatic  1.384  0.020  1.384
 IW2  CAI   CAR   aromatic  1.389  0.020  1.389
 IW2  CAI   HAI   single    0.930  0.020  1.080
 IW2  CAQ   CAJ   aromatic  1.385  0.020  1.385
 IW2  CAJ   CAR   aromatic  1.389  0.020  1.389
 IW2  CAJ   HAJ   single    0.930  0.020  1.080
 IW2  CAR   CAK   single    1.502  0.020  1.502
 IW2  CAK   CAL   single    1.536  0.020  1.536
 IW2  CAK   HAK   single    0.970  0.020  1.090
 IW2  CAK   HAKA  single    0.970  0.020  1.090
 IW2  CAL   CAS   single    1.500  0.020  1.500
 IW2  CAL   HAL   single    0.970  0.020  1.090
 IW2  CAL   HALA  single    0.970  0.020  1.090
 IW2  CAS   CAM   aromatic  1.396  0.020  1.396
 IW2  CAS   CAN   aromatic  1.396  0.020  1.396
 IW2  CAO   CAQ   aromatic  1.398  0.020  1.398
 IW2  CAO   CAP   aromatic  1.397  0.020  1.397

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
 IW2  HOAA  OAA  CAO   112.30  3.000
 IW2  HAF   CAF  CAH   119.91  3.000
 IW2  HAF   CAF  CAG   119.90  3.000
 IW2  CAH   CAF  CAG   120.19  3.000
 IW2  HAG   CAG  CAM   120.33  3.000
 IW2  HAG   CAG  CAF   120.53  3.000
 IW2  CAM   CAG  CAF   119.14  3.000
 IW2  HAH   CAH  CAN   120.31  3.000
 IW2  HAH   CAH  CAF   120.53  3.000
 IW2  CAN   CAH  CAF   119.16  3.000
 IW2  HAI   CAI  CAR   119.64  3.000
 IW2  HAI   CAI  CAP   119.80  3.000
 IW2  CAR   CAI  CAP   120.57  3.000
 IW2  HAJ   CAJ  CAR   119.56  3.000
 IW2  HAJ   CAJ  CAQ   119.80  3.000
 IW2  CAR   CAJ  CAQ   120.64  3.000
 IW2  HAKA  CAK  HAK   106.73  3.000
 IW2  HAKA  CAK  CAR   109.72  3.000
 IW2  HAK   CAK  CAR   109.93  3.000
 IW2  HAKA  CAK  CAL   109.53  3.000
 IW2  HAK   CAK  CAL   109.28  3.000
 IW2  CAR   CAK  CAL   111.54  3.000
 IW2  HALA  CAL  HAL   106.20  3.000
 IW2  HALA  CAL  CAS   109.87  3.000
 IW2  HAL   CAL  CAS   110.06  3.000
 IW2  HALA  CAL  CAK   109.54  3.000
 IW2  HAL   CAL  CAK   109.46  3.000
 IW2  CAS   CAL  CAK   111.56  3.000
 IW2  CAS   CAM  CAG   122.91  3.000
 IW2  CAS   CAM  CLAB  119.47  3.000
 IW2  CAG   CAM  CLAB  117.62  3.000
 IW2  CAS   CAN  CAH   122.89  3.000
 IW2  CAS   CAN  CLAC  119.55  3.000
 IW2  CAH   CAN  CLAC  117.56  3.000
 IW2  CAQ   CAO  CAP   116.64  3.000
 IW2  CAP   CAO  OAA   118.20  3.000
 IW2  CAQ   CAO  OAA   125.16  3.000
 IW2  CAO   CAP  CAI   121.93  3.000
 IW2  CAO   CAP  BRAD  118.49  3.000
 IW2  CAI   CAP  BRAD  119.58  3.000
 IW2  CAO   CAQ  CAJ   121.80  3.000
 IW2  CAO   CAQ  BRAE  119.13  3.000
 IW2  CAJ   CAQ  BRAE  119.07  3.000
 IW2  CAK   CAR  CAJ   120.27  3.000
 IW2  CAK   CAR  CAI   121.28  3.000
 IW2  CAJ   CAR  CAI   118.43  3.000
 IW2  CAN   CAS  CAM   115.69  3.000
 IW2  CAN   CAS  CAL   122.11  3.000
 IW2  CAM   CAS  CAL   122.16  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
 IW2  CONST_01  CAS  CAN  CAH  CAF     0.00   0.0  0
 IW2  CONST_02  CAS  CAM  CAG  CAF     0.00   0.0  0
 IW2  CONST_03  CAN  CAH  CAF  CAG     0.00   0.0  0
 IW2  CONST_04  CAN  CAS  CAM  CAG     0.00   0.0  0
 IW2  CONST_05  CAM  CAG  CAF  CAH     0.00   0.0  0
 IW2  CONST_06  CAM  CAS  CAN  CAH     0.00   0.0  0
 IW2  CONST_07  CAQ  CAO  CAP  CAI     0.00   0.0  0
 IW2  CONST_08  CAQ  CAJ  CAR  CAI     0.00   0.0  0
 IW2  CONST_09  CAP  CAO  CAQ  CAJ     0.00   0.0  0
 IW2  CONST_10  CAP  CAI  CAR  CAJ     0.00   0.0  0
 IW2  CONST_11  CAR  CAJ  CAQ  CAO     0.00   0.0  0
 IW2  CONST_12  CAR  CAI  CAP  CAO     0.00   0.0  0
 IW2  CONST_13  CAJ  CAQ  CAO  OAA   180.00   0.0  0
 IW2  CONST_14  CAI  CAP  CAO  OAA   180.00   0.0  0
 IW2  CONST_15  CAF  CAG  CAM  CLAB  180.00   0.0  0
 IW2  CONST_16  CAN  CAS  CAM  CLAB  180.00   0.0  0
 IW2  CONST_17  CAF  CAH  CAN  CLAC  180.00   0.0  0
 IW2  CONST_18  CAM  CAS  CAN  CLAC  180.00   0.0  0
 IW2  CONST_19  CAR  CAI  CAP  BRAD  180.00   0.0  0
 IW2  CONST_20  CAQ  CAO  CAP  BRAD  180.00   0.0  0
 IW2  CONST_21  CAR  CAJ  CAQ  BRAE  180.00   0.0  0
 IW2  CONST_22  CAP  CAO  CAQ  BRAE  180.00   0.0  0
 IW2  CONST_23  CAL  CAS  CAM  CAG   180.00   0.0  0
 IW2  CONST_24  CAL  CAS  CAN  CAH   180.00   0.0  0
 IW2  CONST_25  CAP  CAI  CAR  CAK   180.00   0.0  0
 IW2  CONST_26  CAQ  CAJ  CAR  CAK   180.00   0.0  0
 IW2  CONST_27  HAH  CAH  CAF  CAG   180.00   0.0  0
 IW2  CONST_28  HAG  CAG  CAF  CAH   180.00   0.0  0
 IW2  CONST_29  HAJ  CAJ  CAR  CAI   180.00   0.0  0
 IW2  CONST_30  HAI  CAI  CAR  CAJ   180.00   0.0  0
 IW2  CONST_31  HAF  CAF  CAG  CAM   180.00   0.0  0
 IW2  Var_01    CAL  CAK  CAR  CAI   102.18  30.0  2
 IW2  Var_02    CAM  CAS  CAL  CAK    88.03  30.0  2
 IW2  Var_03    CAS  CAL  CAK  CAR   177.85  30.0  3

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
 IW2  plan-1  CLAC  0.020
 IW2  plan-1  CAF   0.020
 IW2  plan-1  CAG   0.020
 IW2  plan-1  CAH   0.020
 IW2  plan-1  CAL   0.020
 IW2  plan-1  CAM   0.020
 IW2  plan-1  CAN   0.020
 IW2  plan-1  CAS   0.020
 IW2  plan-1  HAF   0.020
 IW2  plan-1  HAG   0.020
 IW2  plan-1  HAH   0.020
 IW2  plan-1  CLAB  0.020
 IW2  plan-2  OAA   0.020
 IW2  plan-2  BRAD  0.020
 IW2  plan-2  BRAE  0.020
 IW2  plan-2  CAI   0.020
 IW2  plan-2  CAJ   0.020
 IW2  plan-2  CAK   0.020
 IW2  plan-2  CAO   0.020
 IW2  plan-2  CAP   0.020
 IW2  plan-2  CAQ   0.020
 IW2  plan-2  CAR   0.020
 IW2  plan-2  HAI   0.020
 IW2  plan-2  HAJ   0.020

