# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 19:47:45 2021
#   Inital geometry file: a 97 line input string
#   Ligand name: 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=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
 ZXG  ZXG  '2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate'  ligand  37  25  .  2022-11-18  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZXG
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
 ZXG  CAA   C   CH3   0  -0.668  18.0523  17.4678   9.4751
 ZXG  CAB   C   CH3   0  -0.668  16.3848  15.6910   9.9401
 ZXG  OAC   O   OS    0  -0.597  19.6412  17.5049  17.6486
 ZXG  OAD   O   OS    0  -0.607  18.3536  18.9955  16.0757
 ZXG  OAF   O   OS    0  -0.678  17.1788  17.7251  17.7354
 ZXG  BRAG  BR  BR    0  -0.012  15.5706  22.1625  11.2828
 ZXG  BRAH  BR  BR    0  -0.016  11.9712  18.5785   8.7888
 ZXG  BRAI  BR  BR    0   0.017  20.7267  17.1194  14.1553
 ZXG  BRAJ  BR  BR    0   0.018  15.2974  16.1621  15.3884
 ZXG  CAK   C   CR16  0  -0.252  16.0886  19.4311  10.7462
 ZXG  CAL   C   CR16  0  -0.305  14.5739  17.9208   9.6950
 ZXG  CAM   C   CR16  0  -0.316  18.6140  17.0839  12.2702
 ZXG  CAN   C   CR16  0  -0.267  16.3130  16.6982  12.8053
 ZXG  OAO   O   OC2   0  -0.576  18.3007  16.5110  15.8761
 ZXG  CAP   C   CR6   0  -0.208  15.1596  20.4445  10.6336
 ZXG  CAQ   C   CR6   0  -0.213  13.6437  18.9467   9.5859
 ZXG  CAR   C   CR6   0  -0.152  18.9378  16.9586  13.6139
 ZXG  CAS   C   CR6   0  -0.179  16.6393  16.5641  14.1413
 ZXG  CAT   C   CR6   0   0.437  13.9057  20.2353  10.0478
 ZXG  CAU   C   CR6   0   0.156  15.8112  18.1487  10.2744
 ZXG  CAV   C   CR6   0   0.179  17.2966  16.9614  11.8535
 ZXG  CAW   C   CR6   0   0.414  17.9591  16.7001  14.5621
 ZXG  CAX   C   CT    0  -0.228  16.8855  17.0704  10.3871
 ZXG  SAY   S   S     0   1.654  18.4820  17.8023  16.8596
 ZXG  HAA   H   HCH3  0   0.245  18.4985  18.4214   9.7591
 ZXG  HAAA  H   HCH3  0   0.246  18.8383  16.7108   9.4754
 ZXG  HAAB  H   HCH3  0   0.260  17.6909  17.5653   8.4515
 ZXG  HAB   H   HCH3  0   0.246  15.5253  15.3499  10.5180
 ZXG  HABA  H   HCH3  0   0.247  16.1058  15.6969   8.8856
 ZXG  HABB  H   HCH3  0   0.260  17.1800  14.9565  10.0660
 ZXG  HOAE  H   HOH1  0   0.481  12.2335  21.0314   9.5454
 ZXG  HOAF  H   H     0   0.520  17.2162  17.0348  18.4209
 ZXG  HAK   H   HCR6  0   0.281  17.0461  19.6396  11.2077
 ZXG  HAL   H   HCR6  0   0.287  14.3141  16.9408   9.3205
 ZXG  HAM   H   HCR6  0   0.292  19.4017  17.2771  11.5565
 ZXG  HAN   H   HCR6  0   0.290  15.2797  16.6009  12.4964
 ZXG  OAE   O   OH1   0  -0.589  13.0642  21.2669   9.9781

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
 ZXG  CAA   CAX   single    1.533  0.020  1.533
 ZXG  CAA   HAA   single    0.970  0.020  1.090
 ZXG  CAA   HAAA  single    0.970  0.020  1.090
 ZXG  CAA   HAAB  single    0.970  0.020  1.090
 ZXG  CAB   CAX   single    1.534  0.020  1.534
 ZXG  CAB   HAB   single    0.970  0.020  1.090
 ZXG  CAB   HABA  single    0.970  0.020  1.090
 ZXG  CAB   HABB  single    0.970  0.020  1.090
 ZXG  OAC   SAY   double    1.433  0.020  1.433
 ZXG  OAD   SAY   double    1.433  0.020  1.433
 ZXG  OAE   CAT   single    1.333  0.020  1.333
 ZXG  OAE   HOAE  single    0.850  0.020  0.980
 ZXG  SAY   OAF   single    1.572  0.020  1.572
 ZXG  OAF   HOAF  single    0.850  0.020  0.980
 ZXG  BRAG  CAP   single    1.882  0.020  1.882
 ZXG  BRAH  CAQ   single    1.889  0.020  1.889
 ZXG  CAR   BRAI  single    1.876  0.020  1.876
 ZXG  CAS   BRAJ  single    1.875  0.020  1.875
 ZXG  CAP   CAK   aromatic  1.379  0.020  1.379
 ZXG  CAK   CAU   aromatic  1.394  0.020  1.394
 ZXG  CAK   HAK   single    0.930  0.020  1.080
 ZXG  CAQ   CAL   aromatic  1.389  0.020  1.389
 ZXG  CAL   CAU   aromatic  1.385  0.020  1.385
 ZXG  CAL   HAL   single    0.930  0.020  1.080
 ZXG  CAV   CAM   aromatic  1.387  0.020  1.387
 ZXG  CAM   CAR   aromatic  1.388  0.020  1.388
 ZXG  CAM   HAM   single    0.930  0.020  1.080
 ZXG  CAV   CAN   aromatic  1.394  0.020  1.394
 ZXG  CAN   CAS   aromatic  1.382  0.020  1.382
 ZXG  CAN   HAN   single    0.930  0.020  1.080
 ZXG  CAW   OAO   single    1.371  0.020  1.371
 ZXG  OAO   SAY   single    1.633  0.020  1.633
 ZXG  CAT   CAP   aromatic  1.400  0.020  1.400
 ZXG  CAT   CAQ   aromatic  1.394  0.020  1.394
 ZXG  CAR   CAW   aromatic  1.387  0.020  1.387
 ZXG  CAS   CAW   aromatic  1.392  0.020  1.392
 ZXG  CAU   CAX   single    1.526  0.020  1.526
 ZXG  CAX   CAV   single    1.527  0.020  1.527

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
 ZXG  HAAB  CAA  HAAA  107.53  3.000
 ZXG  HAAB  CAA  HAA   107.58  3.000
 ZXG  HAAA  CAA  HAA   108.17  3.000
 ZXG  HAAB  CAA  CAX   109.24  3.000
 ZXG  HAAA  CAA  CAX   111.60  3.000
 ZXG  HAA   CAA  CAX   112.52  3.000
 ZXG  HABB  CAB  HABA  107.58  3.000
 ZXG  HABB  CAB  HAB   107.64  3.000
 ZXG  HABA  CAB  HAB   108.20  3.000
 ZXG  HABB  CAB  CAX   109.53  3.000
 ZXG  HABA  CAB  CAX   111.12  3.000
 ZXG  HAB   CAB  CAX   112.58  3.000
 ZXG  HOAF  OAF  SAY   113.28  3.000
 ZXG  HAK   CAK  CAU   119.81  3.000
 ZXG  HAK   CAK  CAP   119.26  3.000
 ZXG  CAU   CAK  CAP   120.94  3.000
 ZXG  HAL   CAL  CAU   120.58  3.000
 ZXG  HAL   CAL  CAQ   118.79  3.000
 ZXG  CAU   CAL  CAQ   120.63  3.000
 ZXG  HAM   CAM  CAV   120.65  3.000
 ZXG  HAM   CAM  CAR   119.06  3.000
 ZXG  CAV   CAM  CAR   120.29  3.000
 ZXG  HAN   CAN  CAV   119.71  3.000
 ZXG  HAN   CAN  CAS   119.50  3.000
 ZXG  CAV   CAN  CAS   120.79  3.000
 ZXG  SAY   OAO  CAW   119.72  3.000
 ZXG  CAT   CAP  CAK   121.85  3.000
 ZXG  CAT   CAP  BRAG  118.45  3.000
 ZXG  CAK   CAP  BRAG  119.70  3.000
 ZXG  CAT   CAQ  CAL   122.07  3.000
 ZXG  CAT   CAQ  BRAH  119.11  3.000
 ZXG  CAL   CAQ  BRAH  118.82  3.000
 ZXG  CAW   CAR  CAM   120.94  3.000
 ZXG  CAW   CAR  BRAI  119.44  3.000
 ZXG  CAM   CAR  BRAI  119.61  3.000
 ZXG  CAW   CAS  CAN   120.44  3.000
 ZXG  CAW   CAS  BRAJ  119.89  3.000
 ZXG  CAN   CAS  BRAJ  119.66  3.000
 ZXG  CAQ   CAT  CAP   116.44  3.000
 ZXG  CAQ   CAT  OAE   125.41  3.000
 ZXG  CAP   CAT  OAE   118.14  3.000
 ZXG  CAX   CAU  CAL   122.92  3.000
 ZXG  CAX   CAU  CAK   118.99  3.000
 ZXG  CAL   CAU  CAK   118.08  3.000
 ZXG  CAX   CAV  CAN   118.64  3.000
 ZXG  CAX   CAV  CAM   122.54  3.000
 ZXG  CAN   CAV  CAM   118.80  3.000
 ZXG  CAS   CAW  CAR   118.72  3.000
 ZXG  CAS   CAW  OAO   120.84  3.000
 ZXG  CAR   CAW  OAO   120.35  3.000
 ZXG  CAV   CAX  CAU   108.11  3.000
 ZXG  CAV   CAX  CAB   107.67  3.000
 ZXG  CAU   CAX  CAB   112.58  3.000
 ZXG  CAV   CAX  CAA   112.64  3.000
 ZXG  CAU   CAX  CAA   107.97  3.000
 ZXG  CAB   CAX  CAA   107.94  3.000
 ZXG  OAO   SAY  OAF   101.81  3.000
 ZXG  OAO   SAY  OAD   108.60  3.000
 ZXG  OAF   SAY  OAD   105.73  3.000
 ZXG  OAO   SAY  OAC   104.90  3.000
 ZXG  OAF   SAY  OAC   110.71  3.000
 ZXG  OAD   SAY  OAC   123.11  3.000
 ZXG  HOAE  OAE  CAT   112.19  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
 ZXG  CONST_01  CAQ  CAT  CAP  CAK      0.00   0.0  0
 ZXG  CONST_02  CAQ  CAL  CAU  CAK      0.00   0.0  0
 ZXG  CONST_03  CAP  CAT  CAQ  CAL      0.00   0.0  0
 ZXG  CONST_04  CAP  CAK  CAU  CAL      0.00   0.0  0
 ZXG  CONST_05  CAS  CAN  CAV  CAM      0.00   0.0  0
 ZXG  CONST_06  CAS  CAW  CAR  CAM      0.00   0.0  0
 ZXG  CONST_07  CAR  CAM  CAV  CAN      0.00   0.0  0
 ZXG  CONST_08  CAR  CAW  CAS  CAN      0.00   0.0  0
 ZXG  CONST_09  CAU  CAK  CAP  CAT      0.00   0.0  0
 ZXG  CONST_10  CAU  CAL  CAQ  CAT      0.00   0.0  0
 ZXG  CONST_11  CAW  CAR  CAM  CAV      0.00   0.0  0
 ZXG  CONST_12  CAW  CAS  CAN  CAV      0.00   0.0  0
 ZXG  CONST_13  CAK  CAP  CAT  OAE    180.00   0.0  0
 ZXG  CONST_14  CAL  CAQ  CAT  OAE    180.00   0.0  0
 ZXG  CONST_15  CAU  CAK  CAP  BRAG   180.00   0.0  0
 ZXG  CONST_16  CAQ  CAT  CAP  BRAG   180.00   0.0  0
 ZXG  CONST_17  CAU  CAL  CAQ  BRAH   180.00   0.0  0
 ZXG  CONST_18  CAP  CAT  CAQ  BRAH   180.00   0.0  0
 ZXG  CONST_19  CAV  CAM  CAR  BRAI   180.00   0.0  0
 ZXG  CONST_20  CAS  CAW  CAR  BRAI   180.00   0.0  0
 ZXG  CONST_21  CAV  CAN  CAS  BRAJ   180.00   0.0  0
 ZXG  CONST_22  CAR  CAW  CAS  BRAJ   180.00   0.0  0
 ZXG  CONST_23  OAO  CAW  CAR  CAM    180.00   0.0  0
 ZXG  CONST_24  OAO  CAW  CAS  CAN    180.00   0.0  0
 ZXG  CONST_25  CAX  CAU  CAK  CAP    180.00   0.0  0
 ZXG  CONST_26  CAX  CAU  CAL  CAQ    180.00   0.0  0
 ZXG  CONST_27  CAX  CAV  CAM  CAR    180.00   0.0  0
 ZXG  CONST_28  CAX  CAV  CAN  CAS    180.00   0.0  0
 ZXG  CONST_29  HAL  CAL  CAU  CAK    180.00   0.0  0
 ZXG  CONST_30  HAK  CAK  CAU  CAL    180.00   0.0  0
 ZXG  CONST_31  HAN  CAN  CAV  CAM    180.00   0.0  0
 ZXG  CONST_32  HAM  CAM  CAV  CAN    180.00   0.0  0
 ZXG  Var_01    CAV  CAX  CAU  CAK     56.11  30.0  2
 ZXG  Var_02    CAU  CAX  CAV  CAM   -125.13  30.0  2
 ZXG  Var_03    HAA  CAA  CAX  CAU     60.79  30.0  3
 ZXG  Var_04    HAB  CAB  CAX  CAU    -58.76  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
 ZXG  plan-1  BRAG  0.020
 ZXG  plan-1  BRAH  0.020
 ZXG  plan-1  CAK   0.020
 ZXG  plan-1  CAL   0.020
 ZXG  plan-1  CAP   0.020
 ZXG  plan-1  CAQ   0.020
 ZXG  plan-1  CAT   0.020
 ZXG  plan-1  CAU   0.020
 ZXG  plan-1  CAX   0.020
 ZXG  plan-1  HAK   0.020
 ZXG  plan-1  HAL   0.020
 ZXG  plan-1  OAE   0.020
 ZXG  plan-2  BRAI  0.020
 ZXG  plan-2  BRAJ  0.020
 ZXG  plan-2  CAM   0.020
 ZXG  plan-2  CAN   0.020
 ZXG  plan-2  OAO   0.020
 ZXG  plan-2  CAR   0.020
 ZXG  plan-2  CAS   0.020
 ZXG  plan-2  CAV   0.020
 ZXG  plan-2  CAW   0.020
 ZXG  plan-2  CAX   0.020
 ZXG  plan-2  HAM   0.020
 ZXG  plan-2  HAN   0.020

