# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 09:31:44 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4,4'-propane-2,2-diylbis(2,6-dibromophenol)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(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
 XDI  XDI  4,4'-propane-2,2-diylbis(2,6-dibromophenol)  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_XDI
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
 XDI  CAA   C   CH3   0  -0.665   0.0927   1.2500   3.0827
 XDI  CAB   C   CH3   0  -0.664  -0.1040  -1.2205   3.1274
 XDI  OAD   O   OH1   0  -0.591   4.4679  -0.9285  -1.1879
 XDI  BRAE  BR  BR    0  -0.016  -5.0411  -1.4549   0.9247
 XDI  BRAF  BR  BR    0  -0.017  -2.2843   2.6467  -1.8317
 XDI  BRAG  BR  BR    0  -0.015   2.2327  -2.7880  -1.7594
 XDI  BRAH  BR  BR    0  -0.017   4.9798   1.4462   0.7992
 XDI  CAI   C   CR16  0  -0.299  -2.3939  -0.6079   1.4773
 XDI  CAJ   C   CR16  0  -0.259  -1.2417   1.1221   0.3143
 XDI  CAK   C   CR16  0  -0.251   1.1946  -1.1941   0.3388
 XDI  CAL   C   CR16  0  -0.307   2.3524   0.5861   1.4175
 XDI  CAM   C   CR6   0   0.432  -3.5187   0.5676  -0.3320
 XDI  CAN   C   CR6   0   0.434   3.4551  -0.6490  -0.3670
 XDI  CAO   C   CR6   0  -0.199  -3.5019  -0.4012   0.6699
 XDI  CAP   C   CR6   0  -0.220  -2.3501   1.3220  -0.4866
 XDI  CAQ   C   CR6   0  -0.208   2.2895  -1.4175  -0.4702
 XDI  CAR   C   CR6   0  -0.213   3.4500   0.3564   0.5976
 XDI  CAS   C   CR6   0   0.153  -1.2455   0.1538   1.3145
 XDI  CAT   C   CR6   0   0.152   1.2081  -0.1861   1.3028
 XDI  CAU   C   CT    0  -0.219  -0.0123  -0.0010   2.2004
 XDI  HAA   H   HCH3  0   0.242   0.9360   1.1807   3.7712
 XDI  HAAA  H   HCH3  0   0.243   0.2024   2.1640   2.4978
 XDI  HAAB  H   HCH3  0   0.256  -0.8125   1.3475   3.6824
 XDI  HAB   H   HCH3  0   0.243  -0.9366  -1.1262   3.8258
 XDI  HABA  H   HCH3  0   0.243  -0.2229  -2.1547   2.5774
 XDI  HABB  H   HCH3  0   0.256   0.8104  -1.2962   3.7163
 XDI  HOAC  H   HOH1  0   0.481  -4.5543   1.4255  -1.7029
 XDI  HOAD  H   HOH1  0   0.482   5.2308  -0.3559  -1.0357
 XDI  HAI   H   HCR6  0   0.283  -2.4412  -1.3752   2.2366
 XDI  HAJ   H   HCR6  0   0.282  -0.3563   1.7250   0.1525
 XDI  HAK   H   HCR6  0   0.280   0.3107  -1.8082   0.2158
 XDI  HAL   H   HCR6  0   0.285   2.4078   1.3821   2.1461
 XDI  OAC   O   OH1   0  -0.590  -4.6248   0.7048  -1.0641

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
 XDI  CAA   CAU   single    1.535  0.020  1.535
 XDI  CAA   HAA   single    0.970  0.020  1.090
 XDI  CAA   HAAA  single    0.970  0.020  1.090
 XDI  CAA   HAAB  single    0.970  0.020  1.090
 XDI  CAB   CAU   single    1.535  0.020  1.535
 XDI  CAB   HAB   single    0.970  0.020  1.090
 XDI  CAB   HABA  single    0.970  0.020  1.090
 XDI  CAB   HABB  single    0.970  0.020  1.090
 XDI  CAM   OAC   single    1.334  0.020  1.334
 XDI  OAC   HOAC  single    0.850  0.020  0.980
 XDI  OAD   CAN   single    1.333  0.020  1.333
 XDI  OAD   HOAD  single    0.850  0.020  0.980
 XDI  CAO   BRAE  single    1.883  0.020  1.883
 XDI  CAP   BRAF  single    1.889  0.020  1.889
 XDI  BRAG  CAQ   single    1.882  0.020  1.882
 XDI  BRAH  CAR   single    1.889  0.020  1.889
 XDI  CAS   CAI   aromatic  1.388  0.020  1.388
 XDI  CAI   CAO   aromatic  1.387  0.020  1.387
 XDI  CAI   HAI   single    0.930  0.020  1.080
 XDI  CAS   CAJ   aromatic  1.392  0.020  1.392
 XDI  CAJ   CAP   aromatic  1.382  0.020  1.382
 XDI  CAJ   HAJ   single    0.930  0.020  1.080
 XDI  CAQ   CAK   aromatic  1.380  0.020  1.380
 XDI  CAK   CAT   aromatic  1.395  0.020  1.395
 XDI  CAK   HAK   single    0.930  0.020  1.080
 XDI  CAR   CAL   aromatic  1.389  0.020  1.389
 XDI  CAL   CAT   aromatic  1.385  0.020  1.385
 XDI  CAL   HAL   single    0.930  0.020  1.080
 XDI  CAO   CAM   aromatic  1.394  0.020  1.394
 XDI  CAP   CAM   aromatic  1.399  0.020  1.399
 XDI  CAN   CAR   aromatic  1.393  0.020  1.393
 XDI  CAN   CAQ   aromatic  1.400  0.020  1.400
 XDI  CAU   CAS   single    1.526  0.020  1.526
 XDI  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
 XDI  HAAB  CAA  HAAA  107.67  3.000
 XDI  HAAB  CAA  HAA   107.48  3.000
 XDI  HAAA  CAA  HAA   108.30  3.000
 XDI  HAAB  CAA  CAU   109.41  3.000
 XDI  HAAA  CAA  CAU   112.44  3.000
 XDI  HAA   CAA  CAU   111.34  3.000
 XDI  HABB  CAB  HABA  107.73  3.000
 XDI  HABB  CAB  HAB   107.48  3.000
 XDI  HABA  CAB  HAB   108.29  3.000
 XDI  HABB  CAB  CAU   109.35  3.000
 XDI  HABA  CAB  CAU   112.49  3.000
 XDI  HAB   CAB  CAU   111.32  3.000
 XDI  HOAD  OAD  CAN   112.25  3.000
 XDI  HAI   CAI  CAS   120.57  3.000
 XDI  HAI   CAI  CAO   118.69  3.000
 XDI  CAS   CAI  CAO   120.74  3.000
 XDI  HAJ   CAJ  CAS   119.78  3.000
 XDI  HAJ   CAJ  CAP   119.24  3.000
 XDI  CAS   CAJ  CAP   120.98  3.000
 XDI  HAK   CAK  CAT   119.74  3.000
 XDI  HAK   CAK  CAQ   119.29  3.000
 XDI  CAT   CAK  CAQ   120.97  3.000
 XDI  HAL   CAL  CAT   120.59  3.000
 XDI  HAL   CAL  CAR   118.64  3.000
 XDI  CAT   CAL  CAR   120.77  3.000
 XDI  CAP   CAM  CAO   116.36  3.000
 XDI  CAP   CAM  OAC   125.21  3.000
 XDI  CAO   CAM  OAC   118.43  3.000
 XDI  CAR   CAN  CAQ   116.37  3.000
 XDI  CAQ   CAN  OAD   118.16  3.000
 XDI  CAR   CAN  OAD   125.47  3.000
 XDI  CAM   CAO  CAI   122.13  3.000
 XDI  CAM   CAO  BRAE  118.46  3.000
 XDI  CAI   CAO  BRAE  119.41  3.000
 XDI  CAM   CAP  CAJ   121.85  3.000
 XDI  CAM   CAP  BRAF  119.06  3.000
 XDI  CAJ   CAP  BRAF  119.09  3.000
 XDI  CAN   CAQ  CAK   121.92  3.000
 XDI  CAN   CAQ  BRAG  118.38  3.000
 XDI  CAK   CAQ  BRAG  119.71  3.000
 XDI  CAN   CAR  CAL   122.06  3.000
 XDI  CAN   CAR  BRAH  119.16  3.000
 XDI  CAL   CAR  BRAH  118.78  3.000
 XDI  CAU   CAS  CAJ   119.03  3.000
 XDI  CAU   CAS  CAI   123.02  3.000
 XDI  CAJ   CAS  CAI   117.93  3.000
 XDI  CAU   CAT  CAL   122.98  3.000
 XDI  CAU   CAT  CAK   119.10  3.000
 XDI  CAL   CAT  CAK   117.91  3.000
 XDI  CAT   CAU  CAS   108.49  3.000
 XDI  CAT   CAU  CAB   107.86  3.000
 XDI  CAS   CAU  CAB   112.52  3.000
 XDI  CAT   CAU  CAA   112.47  3.000
 XDI  CAS   CAU  CAA   107.84  3.000
 XDI  CAB   CAU  CAA   107.74  3.000
 XDI  HOAC  OAC  CAM   112.30  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
 XDI  CONST_01  CAP  CAJ  CAS  CAI     0.00   0.0  0
 XDI  CONST_02  CAP  CAM  CAO  CAI     0.00   0.0  0
 XDI  CONST_03  CAO  CAI  CAS  CAJ     0.00   0.0  0
 XDI  CONST_04  CAO  CAM  CAP  CAJ     0.00   0.0  0
 XDI  CONST_05  CAR  CAN  CAQ  CAK     0.00   0.0  0
 XDI  CONST_06  CAR  CAL  CAT  CAK     0.00   0.0  0
 XDI  CONST_07  CAQ  CAN  CAR  CAL     0.00   0.0  0
 XDI  CONST_08  CAQ  CAK  CAT  CAL     0.00   0.0  0
 XDI  CONST_09  CAS  CAI  CAO  CAM     0.00   0.0  0
 XDI  CONST_10  CAS  CAJ  CAP  CAM     0.00   0.0  0
 XDI  CONST_11  CAT  CAL  CAR  CAN     0.00   0.0  0
 XDI  CONST_12  CAT  CAK  CAQ  CAN     0.00   0.0  0
 XDI  CONST_13  CAI  CAO  CAM  OAC   180.00   0.0  0
 XDI  CONST_14  CAJ  CAP  CAM  OAC   180.00   0.0  0
 XDI  CONST_15  CAL  CAR  CAN  OAD   180.00   0.0  0
 XDI  CONST_16  CAK  CAQ  CAN  OAD   180.00   0.0  0
 XDI  CONST_17  CAS  CAI  CAO  BRAE  180.00   0.0  0
 XDI  CONST_18  CAP  CAM  CAO  BRAE  180.00   0.0  0
 XDI  CONST_19  CAS  CAJ  CAP  BRAF  180.00   0.0  0
 XDI  CONST_20  CAO  CAM  CAP  BRAF  180.00   0.0  0
 XDI  CONST_21  CAT  CAK  CAQ  BRAG  180.00   0.0  0
 XDI  CONST_22  CAR  CAN  CAQ  BRAG  180.00   0.0  0
 XDI  CONST_23  CAT  CAL  CAR  BRAH  180.00   0.0  0
 XDI  CONST_24  CAQ  CAN  CAR  BRAH  180.00   0.0  0
 XDI  CONST_25  CAU  CAS  CAI  CAO   180.00   0.0  0
 XDI  CONST_26  CAU  CAS  CAJ  CAP   180.00   0.0  0
 XDI  CONST_27  CAU  CAT  CAK  CAQ   180.00   0.0  0
 XDI  CONST_28  CAU  CAT  CAL  CAR   180.00   0.0  0
 XDI  CONST_29  HAJ  CAJ  CAS  CAI   180.00   0.0  0
 XDI  CONST_30  HAI  CAI  CAS  CAJ   180.00   0.0  0
 XDI  CONST_31  HAL  CAL  CAT  CAK   180.00   0.0  0
 XDI  CONST_32  HAK  CAK  CAT  CAL   180.00   0.0  0
 XDI  Var_01    CAT  CAU  CAS  CAI   128.17  30.0  2
 XDI  Var_02    CAS  CAU  CAT  CAK   -53.76  30.0  2
 XDI  Var_03    HAA  CAA  CAU  CAS   177.65  30.0  3
 XDI  Var_04    HAB  CAB  CAU  CAS   -62.81  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
 XDI  plan-1  OAD   0.020
 XDI  plan-1  BRAG  0.020
 XDI  plan-1  BRAH  0.020
 XDI  plan-1  CAK   0.020
 XDI  plan-1  CAL   0.020
 XDI  plan-1  CAN   0.020
 XDI  plan-1  CAQ   0.020
 XDI  plan-1  CAR   0.020
 XDI  plan-1  CAT   0.020
 XDI  plan-1  CAU   0.020
 XDI  plan-1  HAK   0.020
 XDI  plan-1  HAL   0.020
 XDI  plan-2  BRAE  0.020
 XDI  plan-2  BRAF  0.020
 XDI  plan-2  CAI   0.020
 XDI  plan-2  CAJ   0.020
 XDI  plan-2  CAM   0.020
 XDI  plan-2  CAO   0.020
 XDI  plan-2  CAP   0.020
 XDI  plan-2  CAS   0.020
 XDI  plan-2  CAU   0.020
 XDI  plan-2  HAI   0.020
 XDI  plan-2  HAJ   0.020
 XDI  plan-2  OAC   0.020

