# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 10:23:41 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4,4'-propane-2,2-diylbis(2,6-dichlorophenol)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)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
 XDH  XDH  4,4'-propane-2,2-diylbis(2,6-dichlorophenol)  ligand  33  21  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XDH
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
 XDH  CAA   C   CH3   0  -0.664   0.0847   1.3582   2.7765
 XDH  CAB   C   CH3   0  -0.664  -0.0229  -1.1159   2.8633
 XDH  OAD   O   OH1   0  -0.591   4.4600  -0.7089  -1.5377
 XDH  CLAE  CL  CL    0  -0.103  -4.8486  -1.5046   0.6827
 XDH  CLAF  CL  CL    0  -0.096  -2.4618   2.4922  -1.9843
 XDH  CLAG  CL  CL    0  -0.103   4.7920   1.6044   0.3396
 XDH  CLAH  CL  CL    0  -0.096   2.3020  -2.5726  -1.9257
 XDH  CAI   C   CR16  0  -0.293  -2.3511  -0.6279   1.2326
 XDH  CAJ   C   CR16  0  -0.237  -1.2975   1.1487   0.0433
 XDH  CAK   C   CR16  0  -0.293   2.3297   0.7614   1.0709
 XDH  CAL   C   CR16  0  -0.238   1.2286  -1.0936   0.0575
 XDH  CAM   C   CR6   0   0.461  -3.5473   0.4827  -0.5710
 XDH  CAN   C   CR6   0   0.462   3.4431  -0.4682  -0.7085
 XDH  CAO   C   CR6   0  -0.146  -3.4753  -0.4754   0.4345
 XDH  CAP   C   CR6   0  -0.136  -2.4215   1.2913  -0.7432
 XDH  CAQ   C   CR6   0  -0.147   3.4143   0.5567   0.2310
 XDH  CAR   C   CR6   0  -0.136   2.3144  -1.2887  -0.7703
 XDH  CAS   C   CR6   0   0.139  -1.2436   0.1849   1.0498
 XDH  CAT   C   CR6   0   0.139   1.2184  -0.0636   0.9980
 XDH  CAU   C   CT    0  -0.222   0.0090   0.0904   1.9157
 XDH  HAA   H   HCH3  0   0.242   0.9465   1.3326   3.4450
 XDH  HAAA  H   HCH3  0   0.243   0.1442   2.2671   2.1767
 XDH  HAAB  H   HCH3  0   0.255  -0.8094   1.4295   3.3963
 XDH  HAB   H   HCH3  0   0.242  -0.8524  -1.0436   3.5681
 XDH  HABA  H   HCH3  0   0.243  -0.1083  -2.0633   2.3301
 XDH  HABB  H   HCH3  0   0.255   0.8994  -1.1446   3.4437
 XDH  HOAC  H   HOH1  0   0.476  -5.3160   0.0578  -1.1474
 XDH  HOAD  H   HOH1  0   0.477   5.1821  -0.0837  -1.3903
 XDH  HAI   H   HCR6  0   0.284  -2.3642  -1.3941   1.9942
 XDH  HAJ   H   HCR6  0   0.278  -0.4491   1.7967  -0.1399
 XDH  HAK   H   HCR6  0   0.284   2.3768   1.5773   1.7776
 XDH  HAL   H   HCR6  0   0.278   0.3753  -1.7534  -0.0394
 XDH  OAC   O   OH1   0  -0.590  -4.6024   0.6721  -1.3649

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
 XDH  CAA   CAU   single    1.534  0.020  1.534
 XDH  CAA   HAA   single    0.970  0.020  1.090
 XDH  CAA   HAAA  single    0.970  0.020  1.090
 XDH  CAA   HAAB  single    0.970  0.020  1.090
 XDH  CAB   CAU   single    1.534  0.020  1.534
 XDH  CAB   HAB   single    0.970  0.020  1.090
 XDH  CAB   HABA  single    0.970  0.020  1.090
 XDH  CAB   HABB  single    0.970  0.020  1.090
 XDH  CAM   OAC   single    1.334  0.020  1.334
 XDH  OAC   HOAC  single    0.850  0.020  0.980
 XDH  OAD   CAN   single    1.334  0.020  1.334
 XDH  OAD   HOAD  single    0.850  0.020  0.980
 XDH  CAO   CLAE  single    1.734  0.020  1.734
 XDH  CAP   CLAF  single    1.727  0.020  1.727
 XDH  CLAG  CAQ   single    1.734  0.020  1.734
 XDH  CLAH  CAR   single    1.727  0.020  1.727
 XDH  CAS   CAI   aromatic  1.386  0.020  1.386
 XDH  CAI   CAO   aromatic  1.387  0.020  1.387
 XDH  CAI   HAI   single    0.930  0.020  1.080
 XDH  CAS   CAJ   aromatic  1.395  0.020  1.395
 XDH  CAJ   CAP   aromatic  1.379  0.020  1.379
 XDH  CAJ   HAJ   single    0.930  0.020  1.080
 XDH  CAQ   CAK   aromatic  1.387  0.020  1.387
 XDH  CAK   CAT   aromatic  1.386  0.020  1.386
 XDH  CAK   HAK   single    0.930  0.020  1.080
 XDH  CAR   CAL   aromatic  1.379  0.020  1.379
 XDH  CAL   CAT   aromatic  1.395  0.020  1.395
 XDH  CAL   HAL   single    0.930  0.020  1.080
 XDH  CAP   CAM   aromatic  1.397  0.020  1.397
 XDH  CAO   CAM   aromatic  1.391  0.020  1.391
 XDH  CAN   CAR   aromatic  1.397  0.020  1.397
 XDH  CAN   CAQ   aromatic  1.391  0.020  1.391
 XDH  CAU   CAS   single    1.526  0.020  1.526
 XDH  CAT   CAU   single    1.526  0.020  1.526

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
 XDH  HAAB  CAA  HAAA  107.64  3.000
 XDH  HAAB  CAA  HAA   107.51  3.000
 XDH  HAAA  CAA  HAA   108.27  3.000
 XDH  HAAB  CAA  CAU   109.42  3.000
 XDH  HAAA  CAA  CAU   112.51  3.000
 XDH  HAA   CAA  CAU   111.31  3.000
 XDH  HABB  CAB  HABA  107.67  3.000
 XDH  HABB  CAB  HAB   107.53  3.000
 XDH  HABA  CAB  HAB   108.30  3.000
 XDH  HABB  CAB  CAU   109.39  3.000
 XDH  HABA  CAB  CAU   112.50  3.000
 XDH  HAB   CAB  CAU   111.27  3.000
 XDH  HOAD  OAD  CAN   110.98  3.000
 XDH  HAI   CAI  CAS   121.24  3.000
 XDH  HAI   CAI  CAO   118.28  3.000
 XDH  CAS   CAI  CAO   120.48  3.000
 XDH  HAJ   CAJ  CAS   120.34  3.000
 XDH  HAJ   CAJ  CAP   118.68  3.000
 XDH  CAS   CAJ  CAP   120.97  3.000
 XDH  HAK   CAK  CAT   121.26  3.000
 XDH  HAK   CAK  CAQ   118.25  3.000
 XDH  CAT   CAK  CAQ   120.49  3.000
 XDH  HAL   CAL  CAT   120.29  3.000
 XDH  HAL   CAL  CAR   118.71  3.000
 XDH  CAT   CAL  CAR   120.99  3.000
 XDH  CAP   CAM  CAO   116.50  3.000
 XDH  CAO   CAM  OAC   124.69  3.000
 XDH  CAP   CAM  OAC   118.81  3.000
 XDH  CAR   CAN  CAQ   116.50  3.000
 XDH  CAQ   CAN  OAD   124.66  3.000
 XDH  CAR   CAN  OAD   118.84  3.000
 XDH  CAM   CAO  CAI   122.26  3.000
 XDH  CAM   CAO  CLAE  118.13  3.000
 XDH  CAI   CAO  CLAE  119.62  3.000
 XDH  CAM   CAP  CAJ   121.78  3.000
 XDH  CAM   CAP  CLAF  118.18  3.000
 XDH  CAJ   CAP  CLAF  120.04  3.000
 XDH  CAN   CAQ  CAK   122.28  3.000
 XDH  CAN   CAQ  CLAG  118.11  3.000
 XDH  CAK   CAQ  CLAG  119.61  3.000
 XDH  CAN   CAR  CAL   121.77  3.000
 XDH  CAN   CAR  CLAH  118.17  3.000
 XDH  CAL   CAR  CLAH  120.06  3.000
 XDH  CAU   CAS  CAJ   118.96  3.000
 XDH  CAU   CAS  CAI   123.02  3.000
 XDH  CAJ   CAS  CAI   118.01  3.000
 XDH  CAU   CAT  CAL   119.07  3.000
 XDH  CAU   CAT  CAK   122.94  3.000
 XDH  CAL   CAT  CAK   117.98  3.000
 XDH  CAT   CAU  CAS   108.40  3.000
 XDH  CAT   CAU  CAB   107.97  3.000
 XDH  CAS   CAU  CAB   112.47  3.000
 XDH  CAT   CAU  CAA   112.44  3.000
 XDH  CAS   CAU  CAA   107.92  3.000
 XDH  CAB   CAU  CAA   107.71  3.000
 XDH  HOAC  OAC  CAM   111.09  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
 XDH  CONST_01  CAP  CAJ  CAS  CAI     0.00   0.0  0
 XDH  CONST_02  CAP  CAM  CAO  CAI     0.00   0.0  0
 XDH  CONST_03  CAO  CAI  CAS  CAJ     0.00   0.0  0
 XDH  CONST_04  CAO  CAM  CAP  CAJ     0.00   0.0  0
 XDH  CONST_05  CAR  CAN  CAQ  CAK     0.00   0.0  0
 XDH  CONST_06  CAR  CAL  CAT  CAK     0.00   0.0  0
 XDH  CONST_07  CAQ  CAN  CAR  CAL     0.00   0.0  0
 XDH  CONST_08  CAQ  CAK  CAT  CAL     0.00   0.0  0
 XDH  CONST_09  CAS  CAJ  CAP  CAM     0.00   0.0  0
 XDH  CONST_10  CAS  CAI  CAO  CAM     0.00   0.0  0
 XDH  CONST_11  CAT  CAL  CAR  CAN     0.00   0.0  0
 XDH  CONST_12  CAT  CAK  CAQ  CAN     0.00   0.0  0
 XDH  CONST_13  CAJ  CAP  CAM  OAC   180.00   0.0  0
 XDH  CONST_14  CAI  CAO  CAM  OAC   180.00   0.0  0
 XDH  CONST_15  CAL  CAR  CAN  OAD   180.00   0.0  0
 XDH  CONST_16  CAK  CAQ  CAN  OAD   180.00   0.0  0
 XDH  CONST_17  CAS  CAI  CAO  CLAE  180.00   0.0  0
 XDH  CONST_18  CAP  CAM  CAO  CLAE  180.00   0.0  0
 XDH  CONST_19  CAS  CAJ  CAP  CLAF  180.00   0.0  0
 XDH  CONST_20  CAO  CAM  CAP  CLAF  180.00   0.0  0
 XDH  CONST_21  CAT  CAK  CAQ  CLAG  180.00   0.0  0
 XDH  CONST_22  CAR  CAN  CAQ  CLAG  180.00   0.0  0
 XDH  CONST_23  CAT  CAL  CAR  CLAH  180.00   0.0  0
 XDH  CONST_24  CAQ  CAN  CAR  CLAH  180.00   0.0  0
 XDH  CONST_25  CAU  CAS  CAI  CAO   180.00   0.0  0
 XDH  CONST_26  CAU  CAS  CAJ  CAP   180.00   0.0  0
 XDH  CONST_27  CAU  CAT  CAK  CAQ   180.00   0.0  0
 XDH  CONST_28  CAU  CAT  CAL  CAR   180.00   0.0  0
 XDH  CONST_29  HAJ  CAJ  CAS  CAI   180.00   0.0  0
 XDH  CONST_30  HAI  CAI  CAS  CAJ   180.00   0.0  0
 XDH  CONST_31  HAL  CAL  CAT  CAK   180.00   0.0  0
 XDH  CONST_32  HAK  CAK  CAT  CAL   180.00   0.0  0
 XDH  Var_01    CAT  CAU  CAS  CAI   127.24  30.0  2
 XDH  Var_02    CAS  CAU  CAT  CAK   127.04  30.0  2
 XDH  Var_03    HAA  CAA  CAU  CAS   178.07  30.0  3
 XDH  Var_04    HAB  CAB  CAU  CAS   -62.30  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
 XDH  plan-1  OAD   0.020
 XDH  plan-1  CLAG  0.020
 XDH  plan-1  CLAH  0.020
 XDH  plan-1  CAK   0.020
 XDH  plan-1  CAL   0.020
 XDH  plan-1  CAN   0.020
 XDH  plan-1  CAQ   0.020
 XDH  plan-1  CAR   0.020
 XDH  plan-1  CAT   0.020
 XDH  plan-1  CAU   0.020
 XDH  plan-1  HAK   0.020
 XDH  plan-1  HAL   0.020
 XDH  plan-2  CLAE  0.020
 XDH  plan-2  CLAF  0.020
 XDH  plan-2  CAI   0.020
 XDH  plan-2  CAJ   0.020
 XDH  plan-2  CAM   0.020
 XDH  plan-2  CAO   0.020
 XDH  plan-2  CAP   0.020
 XDH  plan-2  CAS   0.020
 XDH  plan-2  CAU   0.020
 XDH  plan-2  HAI   0.020
 XDH  plan-2  HAJ   0.020
 XDH  plan-2  OAC   0.020

