# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 22:40:51 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1\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
 IW6  IW6  2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline  ligand  36  21  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IW6
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
 IW6  CAA   C   CH3   0  -0.436  -4.8292   2.7437   1.9134
 IW6  CAB   C   CH3   0  -0.437  -3.9039  -3.2289  -1.9349
 IW6  NAC   N   NH2   0  -0.843   4.3029   0.5695   0.1295
 IW6  BRAD  BR  BR    0  -0.033   3.7184  -2.4833   0.0145
 IW6  BRAE  BR  BR    0  -0.031   2.4824   3.0857   0.1895
 IW6  CAF   C   C1    0  -0.290  -1.2384  -0.7287   0.0177
 IW6  CAH   C   CR16  0  -0.234  -6.4782  -0.5829   0.0035
 IW6  CAI   C   CR16  0  -0.408  -5.9690   0.5247   0.6607
 IW6  CAJ   C   CR16  0  -0.411  -5.6464  -1.4936  -0.6248
 IW6  CAK   C   CR16  0  -0.299   1.1406  -1.3476   0.0186
 IW6  CAL   C   CR16  0  -0.314   0.6233   0.9754   0.0897
 IW6  OAM   O   O2    0  -0.467  -4.0112   1.7601   1.3119
 IW6  CAO   C   CR6   0   0.153   0.1722  -0.3451   0.0438
 IW6  CAP   C   CR6   0   0.391   2.9738   0.2734   0.0731
 IW6  CAQ   C   CR6   0  -0.176   2.4890  -1.0456   0.0351
 IW6  CAR   C   CR6   0  -0.159   1.9713   1.2650   0.1080
 IW6  CAS   C   CR6   0  -0.102  -3.7058  -0.1847   0.0627
 IW6  CAT   C   CR6   0   0.374  -4.5909   0.7186   0.6879
 IW6  CAU   C   CR6   0   0.356  -4.2667  -1.2963  -0.5965
 IW6  HAA   H   HCH3  0   0.261  -4.1564   3.4949   2.3195
 IW6  HAAA  H   HCH3  0   0.230  -5.4952   3.2201   1.1897
 IW6  HAAB  H   HCH3  0   0.230  -5.4296   2.3321   2.7284
 IW6  HAB   H   HCH3  0   0.230  -4.5435  -2.9134  -2.7629
 IW6  HABA  H   HCH3  0   0.261  -3.0366  -3.7446  -2.3392
 IW6  HABB  H   HCH3  0   0.230  -4.4613  -3.9231  -1.3015
 IW6  HNAC  H   HNH2  0   0.396   4.9497  -0.1296  -0.1974
 IW6  HNAA  H   HNH2  0   0.396   4.5864   1.4981  -0.1364
 IW6  HAF   H   H     0   0.250  -1.4063  -1.7956  -0.0459
 IW6  HAG   H   H     0   0.248  -2.0541   1.1755   0.1958
 IW6  HAH   H   HCR6  0   0.263  -7.5484  -0.7418  -0.0180
 IW6  HAI   H   HCR6  0   0.277  -6.6457   1.2130   1.1464
 IW6  HAJ   H   HCR6  0   0.278  -6.0812  -2.3446  -1.1288
 IW6  HAK   H   HCR6  0   0.277   0.8256  -2.3831  -0.0156
 IW6  HAL   H   HCR6  0   0.277  -0.0870   1.7911   0.1079
 IW6  CAG   C   C1    0  -0.273  -2.2754   0.1198   0.0873
 IW6  OAN   O   O2    0  -0.466  -3.4043  -2.1277  -1.2028

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
 IW6  CAA  OAM   single    1.414  0.020  1.414
 IW6  CAA  HAA   single    0.970  0.020  1.090
 IW6  CAA  HAAA  single    0.970  0.020  1.090
 IW6  CAA  HAAB  single    0.970  0.020  1.090
 IW6  CAB  OAN   single    1.414  0.020  1.414
 IW6  CAB  HAB   single    0.970  0.020  1.090
 IW6  CAB  HABA  single    0.970  0.020  1.090
 IW6  CAB  HABB  single    0.970  0.020  1.090
 IW6  CAP  NAC   single    1.363  0.020  1.363
 IW6  NAC  HNAC  single    0.890  0.020  1.040
 IW6  NAC  HNAA  single    0.890  0.020  1.040
 IW6  CAQ  BRAD  single    1.892  0.020  1.892
 IW6  CAR  BRAE  single    1.893  0.020  1.893
 IW6  CAG  CAF   double    1.342  0.020  1.342
 IW6  CAF  CAO   single    1.462  0.020  1.462
 IW6  CAF  HAF   single    0.930  0.020  1.080
 IW6  CAS  CAG   single    1.463  0.020  1.463
 IW6  CAG  HAG   single    0.930  0.020  1.080
 IW6  CAH  CAI   aromatic  1.385  0.020  1.385
 IW6  CAH  CAJ   aromatic  1.384  0.020  1.384
 IW6  CAH  HAH   single    0.930  0.020  1.080
 IW6  CAI  CAT   aromatic  1.392  0.020  1.392
 IW6  CAI  HAI   single    0.930  0.020  1.080
 IW6  CAJ  CAU   aromatic  1.394  0.020  1.394
 IW6  CAJ  HAJ   single    0.930  0.020  1.080
 IW6  CAO  CAK   aromatic  1.394  0.020  1.394
 IW6  CAK  CAQ   aromatic  1.382  0.020  1.382
 IW6  CAK  HAK   single    0.930  0.020  1.080
 IW6  CAO  CAL   aromatic  1.396  0.020  1.396
 IW6  CAL  CAR   aromatic  1.379  0.020  1.379
 IW6  CAL  HAL   single    0.930  0.020  1.080
 IW6  CAT  OAM   single    1.345  0.020  1.345
 IW6  CAU  OAN   single    1.343  0.020  1.343
 IW6  CAQ  CAP   aromatic  1.406  0.020  1.406
 IW6  CAR  CAP   aromatic  1.410  0.020  1.410
 IW6  CAT  CAS   aromatic  1.411  0.020  1.411
 IW6  CAU  CAS   aromatic  1.409  0.020  1.409

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
 IW6  HAAB  CAA  HAAA  108.86  3.000
 IW6  HAAB  CAA  HAA   108.77  3.000
 IW6  HAAA  CAA  HAA   108.87  3.000
 IW6  HAAB  CAA  OAM   111.91  3.000
 IW6  HAAA  CAA  OAM   111.97  3.000
 IW6  HAA   CAA  OAM   106.35  3.000
 IW6  HABB  CAB  HABA  108.74  3.000
 IW6  HABB  CAB  HAB   108.91  3.000
 IW6  HABA  CAB  HAB   108.79  3.000
 IW6  HABB  CAB  OAN   112.03  3.000
 IW6  HABA  CAB  OAN   106.27  3.000
 IW6  HAB   CAB  OAN   111.98  3.000
 IW6  HNAA  NAC  HNAC  111.94  3.000
 IW6  HNAA  NAC  CAP   117.65  3.000
 IW6  HNAC  NAC  CAP   117.53  3.000
 IW6  HAF   CAF  CAO   114.18  3.000
 IW6  HAF   CAF  CAG   120.44  3.000
 IW6  CAO   CAF  CAG   125.37  3.000
 IW6  HAH   CAH  CAJ   119.25  3.000
 IW6  HAH   CAH  CAI   119.37  3.000
 IW6  CAJ   CAH  CAI   121.38  3.000
 IW6  HAI   CAI  CAT   121.50  3.000
 IW6  HAI   CAI  CAH   119.51  3.000
 IW6  CAT   CAI  CAH   118.99  3.000
 IW6  HAJ   CAJ  CAU   121.29  3.000
 IW6  HAJ   CAJ  CAH   119.22  3.000
 IW6  CAU   CAJ  CAH   119.50  3.000
 IW6  HAK   CAK  CAQ   119.55  3.000
 IW6  HAK   CAK  CAO   119.09  3.000
 IW6  CAQ   CAK  CAO   121.36  3.000
 IW6  HAL   CAL  CAR   118.90  3.000
 IW6  HAL   CAL  CAO   120.11  3.000
 IW6  CAR   CAL  CAO   120.99  3.000
 IW6  CAT   OAM  CAA   119.12  3.000
 IW6  CAL   CAO  CAK   117.15  3.000
 IW6  CAL   CAO  CAF   124.09  3.000
 IW6  CAK   CAO  CAF   118.76  3.000
 IW6  CAR   CAP  CAQ   114.53  3.000
 IW6  CAR   CAP  NAC   122.64  3.000
 IW6  CAQ   CAP  NAC   122.77  3.000
 IW6  CAP   CAQ  CAK   122.81  3.000
 IW6  CAP   CAQ  BRAD  119.29  3.000
 IW6  CAK   CAQ  BRAD  117.90  3.000
 IW6  CAP   CAR  CAL   123.15  3.000
 IW6  CAP   CAR  BRAE  119.04  3.000
 IW6  CAL   CAR  BRAE  117.81  3.000
 IW6  CAU   CAS  CAT   117.57  3.000
 IW6  CAU   CAS  CAG   124.16  3.000
 IW6  CAT   CAS  CAG   118.22  3.000
 IW6  CAS   CAT  OAM   115.52  3.000
 IW6  CAS   CAT  CAI   121.55  3.000
 IW6  OAM   CAT  CAI   122.92  3.000
 IW6  CAS   CAU  OAN   116.37  3.000
 IW6  CAS   CAU  CAJ   121.01  3.000
 IW6  OAN   CAU  CAJ   122.61  3.000
 IW6  HAG   CAG  CAS   113.83  3.000
 IW6  HAG   CAG  CAF   117.60  3.000
 IW6  CAS   CAG  CAF   128.56  3.000
 IW6  CAU   OAN  CAB   119.29  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
 IW6  CONST_01  CAS  CAT  CAI  CAH      0.00   0.0  0
 IW6  CONST_02  CAS  CAU  CAJ  CAH      0.00   0.0  0
 IW6  CONST_03  CAU  CAJ  CAH  CAI      0.00   0.0  0
 IW6  CONST_04  CAU  CAS  CAT  CAI      0.00   0.0  0
 IW6  CONST_05  CAT  CAI  CAH  CAJ      0.00   0.0  0
 IW6  CONST_06  CAT  CAS  CAU  CAJ      0.00   0.0  0
 IW6  CONST_07  CAR  CAL  CAO  CAK      0.00   0.0  0
 IW6  CONST_08  CAR  CAP  CAQ  CAK      0.00   0.0  0
 IW6  CONST_09  CAQ  CAK  CAO  CAL      0.00   0.0  0
 IW6  CONST_10  CAQ  CAP  CAR  CAL      0.00   0.0  0
 IW6  CONST_11  CAP  CAQ  CAK  CAO      0.00   0.0  0
 IW6  CONST_12  CAP  CAR  CAL  CAO      0.00   0.0  0
 IW6  CONST_13  CAK  CAQ  CAP  NAC    180.00   0.0  0
 IW6  CONST_14  CAL  CAR  CAP  NAC    180.00   0.0  0
 IW6  CONST_15  CAO  CAK  CAQ  BRAD   180.00   0.0  0
 IW6  CONST_16  CAR  CAP  CAQ  BRAD   180.00   0.0  0
 IW6  CONST_17  CAO  CAL  CAR  BRAE   180.00   0.0  0
 IW6  CONST_18  CAQ  CAP  CAR  BRAE   180.00   0.0  0
 IW6  CONST_19  CAQ  CAK  CAO  CAF    180.00   0.0  0
 IW6  CONST_20  CAR  CAL  CAO  CAF    180.00   0.0  0
 IW6  CONST_21  CAI  CAT  CAS  CAG    180.00   0.0  0
 IW6  CONST_22  CAJ  CAU  CAS  CAG    180.00   0.0  0
 IW6  CONST_23  OAM  CAT  CAI  CAH    180.00   0.0  0
 IW6  CONST_24  OAN  CAU  CAJ  CAH    180.00   0.0  0
 IW6  CONST_25  CAU  CAS  CAT  OAM    180.00   0.0  0
 IW6  CONST_26  CAT  CAS  CAU  OAN    180.00   0.0  0
 IW6  CONST_27  HAJ  CAJ  CAH  CAI    180.00   0.0  0
 IW6  CONST_28  HAI  CAI  CAH  CAJ    180.00   0.0  0
 IW6  CONST_29  HAL  CAL  CAO  CAK    180.00   0.0  0
 IW6  CONST_30  HAK  CAK  CAO  CAL    180.00   0.0  0
 IW6  CONST_31  HAH  CAH  CAI  CAT    180.00   0.0  0
 IW6  Var_01    CAS  CAG  CAF  CAO    179.76   0.0  2
 IW6  Var_02    CAI  CAT  OAM  CAA     -3.26  30.0  2
 IW6  Var_03    CAJ  CAU  OAN  CAB      1.90  30.0  1
 IW6  Var_04    CAT  CAS  CAG  CAF    153.78  30.0  3
 IW6  Var_05    CAK  CAO  CAF  CAG    177.36  30.0  2
 IW6  Var_06    HAA  CAA  OAM  CAT   -178.04  30.0  3
 IW6  Var_07    HAB  CAB  OAN  CAU     60.71  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
 IW6  plan-1  CAH   0.020
 IW6  plan-1  CAI   0.020
 IW6  plan-1  CAJ   0.020
 IW6  plan-1  OAM   0.020
 IW6  plan-1  CAS   0.020
 IW6  plan-1  CAT   0.020
 IW6  plan-1  CAU   0.020
 IW6  plan-1  HAH   0.020
 IW6  plan-1  HAI   0.020
 IW6  plan-1  HAJ   0.020
 IW6  plan-1  CAG   0.020
 IW6  plan-1  OAN   0.020
 IW6  plan-2  NAC   0.020
 IW6  plan-2  BRAD  0.020
 IW6  plan-2  BRAE  0.020
 IW6  plan-2  CAF   0.020
 IW6  plan-2  CAK   0.020
 IW6  plan-2  CAL   0.020
 IW6  plan-2  CAO   0.020
 IW6  plan-2  CAP   0.020
 IW6  plan-2  CAQ   0.020
 IW6  plan-2  CAR   0.020
 IW6  plan-2  HAK   0.020
 IW6  plan-2  HAL   0.020
 IW6  plan-3  NAC   0.020
 IW6  plan-3  CAP   0.020
 IW6  plan-3  HNAC  0.020
 IW6  plan-3  HNAA  0.020
 IW6  plan-4  CAF   0.020
 IW6  plan-4  CAO   0.020
 IW6  plan-4  CAS   0.020
 IW6  plan-4  HAF   0.020
 IW6  plan-4  HAG   0.020
 IW6  plan-4  CAG   0.020

