# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:09:25 2021
#   Inital geometry file: a 121 line input string
#   Ligand name: tetrakis(4-fluorophenyl)phosphanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)[P+](c2ccc(F)cc2)(c3ccc(F)cc3)c4ccc(F)cc4
#
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
 VCJ  VCJ  tetrakis(4-fluorophenyl)phosphanium  ligand  45  29  .  2022-03-29  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VCJ
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
 VCJ  C2   C  CR16  0  -0.227   94.0674  94.3813  27.1413
 VCJ  C5   C  CR16  0  -0.393   94.3983  92.5346  25.0760
 VCJ  C4   C  CR6   0   0.557   93.9636  93.8255  24.8305
 VCJ  C6   C  CR16  0  -0.250   94.6682  92.1668  26.3808
 VCJ  C7   C  CR6   0  -0.198   96.6754  92.5656  29.3395
 VCJ  C1   C  CR6   0  -0.202   94.5078  93.0890  27.4178
 VCJ  C3   C  CR16  0  -0.390   93.7919  94.7565  25.8376
 VCJ  C8   C  CR16  0  -0.228   97.5512  92.5391  28.2565
 VCJ  C9   C  CR16  0  -0.390   98.9174  92.4758  28.4710
 VCJ  C10  C  CR6   0   0.556   99.3829  92.4381  29.7719
 VCJ  C11  C  CR16  0  -0.392   98.5369  92.4700  30.8667
 VCJ  C12  C  CR16  0  -0.252   97.1744  92.5374  30.6440
 VCJ  C13  C  CR6   0  -0.202   94.2011  93.7468  30.2678
 VCJ  C14  C  CR16  0  -0.226   93.0271  93.4455  30.9542
 VCJ  C15  C  CR16  0  -0.390   92.4834  94.3637  31.8360
 VCJ  C16  C  CR6   0   0.557   93.1292  95.5729  32.0134
 VCJ  C17  C  CR16  0  -0.392   94.2978  95.8983  31.3466
 VCJ  C18  C  CR16  0  -0.250   94.8362  94.9743  30.4707
 VCJ  C19  C  CR6   0  -0.202   94.2169  90.9537  29.3556
 VCJ  C20  C  CR16  0  -0.227   94.9205  89.9974  30.0846
 VCJ  C21  C  CR16  0  -0.390   94.3621  88.7531  30.3194
 VCJ  C22  C  CR6   0   0.556   93.1018  88.4881  29.8171
 VCJ  C23  C  CR16  0  -0.393   92.3816  89.4165  29.0858
 VCJ  C24  C  CR16  0  -0.246   92.9474  90.6565  28.8541
 VCJ  F13  F  F     0  -0.296   92.6116  96.4582  32.8644
 VCJ  F18  F  F     0  -0.296   92.5602  87.2916  30.0424
 VCJ  F3   F  F     0  -0.295   93.6938  94.1817  23.5751
 VCJ  F8   F  F     0  -0.296  100.6975  92.3735  29.9805
 VCJ  H1   H  HCR6  0   0.293   93.9263  95.1071  27.9306
 VCJ  H3   H  HCR6  0   0.303   94.5173  91.8287  24.2657
 VCJ  H4   H  HCR6  0   0.307   94.9982  91.1547  26.5789
 VCJ  H2   H  HCR6  0   0.303   93.4450  95.7553  25.6108
 VCJ  H13  H  HCR6  0   0.294   97.1861  92.5763  27.2390
 VCJ  H14  H  HCR6  0   0.303   99.6076  92.4594  27.6387
 VCJ  H15  H  HCR6  0   0.303   98.9332  92.4460  31.8726
 VCJ  H16  H  HCR6  0   0.307   96.5085  92.5703  31.4971
 VCJ  H5   H  HCR6  0   0.294   92.5296  92.4945  30.8216
 VCJ  H6   H  HCR6  0   0.303   91.5750  94.1377  32.3774
 VCJ  H7   H  HCR6  0   0.303   94.7800  96.8522  31.5116
 VCJ  H8   H  HCR6  0   0.306   95.7564  95.2196  29.9553
 VCJ  H9   H  HCR6  0   0.293   95.9086  90.2046  30.4719
 VCJ  H10  H  HCR6  0   0.303   94.9008  88.0029  30.8815
 VCJ  H11  H  HCR6  0   0.303   91.4000  89.1753  28.7014
 VCJ  H12  H  HCR6  0   0.304   92.3901  91.3826  28.2761
 VCJ  P1   P  P     1   0.975   94.9007  92.5899  29.0925

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
 VCJ  F3   C4   single    1.332  0.020  1.332
 VCJ  C4   C5   aromatic  1.384  0.020  1.384
 VCJ  C4   C3   aromatic  1.382  0.020  1.382
 VCJ  C5   C6   aromatic  1.382  0.020  1.382
 VCJ  C3   C2   aromatic  1.384  0.020  1.384
 VCJ  C6   C1   aromatic  1.397  0.020  1.397
 VCJ  C2   C1   aromatic  1.393  0.020  1.393
 VCJ  C1   P1   single    1.791  0.020  1.791
 VCJ  C8   C9   aromatic  1.384  0.020  1.384
 VCJ  C8   C7   aromatic  1.393  0.020  1.393
 VCJ  C9   C10  aromatic  1.382  0.020  1.382
 VCJ  C24  C23  aromatic  1.383  0.020  1.383
 VCJ  C24  C19  aromatic  1.397  0.020  1.397
 VCJ  C23  C22  aromatic  1.384  0.020  1.384
 VCJ  P1   C7   single    1.792  0.020  1.792
 VCJ  P1   C19  single    1.793  0.020  1.793
 VCJ  P1   C13  single    1.791  0.020  1.791
 VCJ  C7   C12  aromatic  1.397  0.020  1.397
 VCJ  C19  C20  aromatic  1.393  0.020  1.393
 VCJ  C22  F18  single    1.333  0.020  1.333
 VCJ  C22  C21  aromatic  1.382  0.020  1.382
 VCJ  C10  F8   single    1.333  0.020  1.333
 VCJ  C10  C11  aromatic  1.384  0.020  1.384
 VCJ  C20  C21  aromatic  1.384  0.020  1.384
 VCJ  C13  C18  aromatic  1.397  0.020  1.397
 VCJ  C13  C14  aromatic  1.393  0.020  1.393
 VCJ  C18  C17  aromatic  1.382  0.020  1.382
 VCJ  C12  C11  aromatic  1.382  0.020  1.382
 VCJ  C14  C15  aromatic  1.384  0.020  1.384
 VCJ  C17  C16  aromatic  1.384  0.020  1.384
 VCJ  C15  C16  aromatic  1.382  0.020  1.382
 VCJ  C16  F13  single    1.333  0.020  1.333
 VCJ  C2   H1   single    0.930  0.020  1.080
 VCJ  C5   H3   single    0.930  0.020  1.080
 VCJ  C6   H4   single    0.930  0.020  1.080
 VCJ  C3   H2   single    0.930  0.020  1.080
 VCJ  C8   H13  single    0.930  0.020  1.080
 VCJ  C9   H14  single    0.930  0.020  1.080
 VCJ  C11  H15  single    0.930  0.020  1.080
 VCJ  C12  H16  single    0.930  0.020  1.080
 VCJ  C14  H5   single    0.930  0.020  1.080
 VCJ  C15  H6   single    0.930  0.020  1.080
 VCJ  C17  H7   single    0.930  0.020  1.080
 VCJ  C18  H8   single    0.930  0.020  1.080
 VCJ  C20  H9   single    0.930  0.020  1.080
 VCJ  C21  H10  single    0.930  0.020  1.080
 VCJ  C23  H11  single    0.930  0.020  1.080
 VCJ  C24  H12  single    0.930  0.020  1.080

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
 VCJ  H1   C2   C3   118.65  3.000
 VCJ  H1   C2   C1   121.26  3.000
 VCJ  C3   C2   C1   120.09  3.000
 VCJ  H3   C5   C6   120.81  3.000
 VCJ  H3   C5   C4   120.70  3.000
 VCJ  C6   C5   C4   118.49  3.000
 VCJ  F3   C4   C3   118.77  3.000
 VCJ  C3   C4   C5   122.54  3.000
 VCJ  F3   C4   C5   118.69  3.000
 VCJ  H4   C6   C1   121.08  3.000
 VCJ  H4   C6   C5   118.75  3.000
 VCJ  C1   C6   C5   120.17  3.000
 VCJ  C12  C7   C8   120.07  3.000
 VCJ  C12  C7   P1   118.87  3.000
 VCJ  C8   C7   P1   121.05  3.000
 VCJ  P1   C1   C6   119.01  3.000
 VCJ  P1   C1   C2   120.89  3.000
 VCJ  C6   C1   C2   120.09  3.000
 VCJ  H2   C3   C4   120.60  3.000
 VCJ  H2   C3   C2   120.78  3.000
 VCJ  C4   C3   C2   118.62  3.000
 VCJ  H13  C8   C9   118.71  3.000
 VCJ  H13  C8   C7   121.23  3.000
 VCJ  C9   C8   C7   120.06  3.000
 VCJ  H14  C9   C10  120.60  3.000
 VCJ  H14  C9   C8   120.75  3.000
 VCJ  C10  C9   C8   118.65  3.000
 VCJ  F8   C10  C11  118.71  3.000
 VCJ  C11  C10  C9   122.55  3.000
 VCJ  F8   C10  C9   118.74  3.000
 VCJ  H15  C11  C12  120.81  3.000
 VCJ  H15  C11  C10  120.75  3.000
 VCJ  C12  C11  C10  118.44  3.000
 VCJ  H16  C12  C11  118.74  3.000
 VCJ  H16  C12  C7   121.03  3.000
 VCJ  C11  C12  C7   120.24  3.000
 VCJ  C18  C13  C14  120.11  3.000
 VCJ  C14  C13  P1   120.84  3.000
 VCJ  C18  C13  P1   119.03  3.000
 VCJ  H5   C14  C15  118.73  3.000
 VCJ  H5   C14  C13  121.17  3.000
 VCJ  C15  C14  C13  120.10  3.000
 VCJ  H6   C15  C16  120.73  3.000
 VCJ  H6   C15  C14  120.68  3.000
 VCJ  C16  C15  C14  118.59  3.000
 VCJ  F13  C16  C17  118.65  3.000
 VCJ  F13  C16  C15  118.79  3.000
 VCJ  C17  C16  C15  122.56  3.000
 VCJ  H7   C17  C18  120.84  3.000
 VCJ  H7   C17  C16  120.68  3.000
 VCJ  C18  C17  C16  118.49  3.000
 VCJ  H8   C18  C17  118.76  3.000
 VCJ  H8   C18  C13  121.08  3.000
 VCJ  C17  C18  C13  120.15  3.000
 VCJ  C24  C19  C20  120.05  3.000
 VCJ  C20  C19  P1   120.71  3.000
 VCJ  C24  C19  P1   119.21  3.000
 VCJ  H9   C20  C21  118.70  3.000
 VCJ  H9   C20  C19  121.15  3.000
 VCJ  C21  C20  C19  120.14  3.000
 VCJ  H10  C21  C22  120.67  3.000
 VCJ  H10  C21  C20  120.73  3.000
 VCJ  C22  C21  C20  118.59  3.000
 VCJ  F18  C22  C23  118.70  3.000
 VCJ  F18  C22  C21  118.77  3.000
 VCJ  C23  C22  C21  122.54  3.000
 VCJ  H11  C23  C24  120.79  3.000
 VCJ  H11  C23  C22  120.70  3.000
 VCJ  C24  C23  C22  118.51  3.000
 VCJ  H12  C24  C23  118.71  3.000
 VCJ  H12  C24  C19  121.12  3.000
 VCJ  C23  C24  C19  120.17  3.000
 VCJ  C19  P1   C13  110.13  3.000
 VCJ  C13  P1   C1   110.35  3.000
 VCJ  C19  P1   C1   107.93  3.000
 VCJ  C13  P1   C7   107.76  3.000
 VCJ  C19  P1   C7   110.19  3.000
 VCJ  C1   P1   C7   110.48  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
 VCJ  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 VCJ  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 VCJ  CONST_03  C1   C6   C5   C4      0.00   0.0  0
 VCJ  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 VCJ  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 VCJ  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 VCJ  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 VCJ  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 VCJ  CONST_09  C11  C10  C9   C8      0.00   0.0  0
 VCJ  CONST_10  C11  C12  C7   C8      0.00   0.0  0
 VCJ  CONST_11  C12  C7   C8   C9      0.00   0.0  0
 VCJ  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 VCJ  CONST_13  C16  C17  C18  C13     0.00   0.0  0
 VCJ  CONST_14  C16  C15  C14  C13     0.00   0.0  0
 VCJ  CONST_15  C17  C18  C13  C14     0.00   0.0  0
 VCJ  CONST_16  C17  C16  C15  C14     0.00   0.0  0
 VCJ  CONST_17  C18  C13  C14  C15     0.00   0.0  0
 VCJ  CONST_18  C18  C17  C16  C15     0.00   0.0  0
 VCJ  CONST_19  C22  C23  C24  C19     0.00   0.0  0
 VCJ  CONST_20  C22  C21  C20  C19     0.00   0.0  0
 VCJ  CONST_21  C23  C24  C19  C20     0.00   0.0  0
 VCJ  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 VCJ  CONST_23  C24  C23  C22  C21     0.00   0.0  0
 VCJ  CONST_24  C24  C19  C20  C21     0.00   0.0  0
 VCJ  CONST_25  F3   C4   C3   C2    180.00   0.0  0
 VCJ  CONST_26  P1   C1   C6   C5    180.00   0.0  0
 VCJ  CONST_27  F3   C4   C5   C6    180.00   0.0  0
 VCJ  CONST_28  C3   C2   C1   P1    180.00   0.0  0
 VCJ  CONST_29  C9   C8   C7   P1    180.00   0.0  0
 VCJ  CONST_30  C11  C12  C7   P1    180.00   0.0  0
 VCJ  CONST_31  C23  C24  C19  P1    180.00   0.0  0
 VCJ  CONST_32  C21  C20  C19  P1    180.00   0.0  0
 VCJ  CONST_33  C17  C18  C13  P1    180.00   0.0  0
 VCJ  CONST_34  C15  C14  C13  P1    180.00   0.0  0
 VCJ  CONST_35  F8   C10  C9   C8    180.00   0.0  0
 VCJ  CONST_36  F8   C10  C11  C12   180.00   0.0  0
 VCJ  CONST_37  F13  C16  C15  C14   180.00   0.0  0
 VCJ  CONST_38  F13  C16  C17  C18   180.00   0.0  0
 VCJ  CONST_39  F18  C22  C21  C20   180.00   0.0  0
 VCJ  CONST_40  F18  C22  C23  C24   180.00   0.0  0
 VCJ  CONST_41  H4   C6   C1   C2    180.00   0.0  0
 VCJ  CONST_42  H2   C3   C4   C5    180.00   0.0  0
 VCJ  CONST_43  H1   C2   C3   C4    180.00   0.0  0
 VCJ  CONST_44  H14  C9   C8   C7    180.00   0.0  0
 VCJ  CONST_45  H15  C11  C12  C7    180.00   0.0  0
 VCJ  CONST_46  H3   C5   C6   C1    180.00   0.0  0
 VCJ  CONST_47  H16  C12  C7   C8    180.00   0.0  0
 VCJ  CONST_48  H13  C8   C9   C10   180.00   0.0  0
 VCJ  CONST_49  H7   C17  C18  C13   180.00   0.0  0
 VCJ  CONST_50  H6   C15  C14  C13   180.00   0.0  0
 VCJ  CONST_51  H8   C18  C13  C14   180.00   0.0  0
 VCJ  CONST_52  H5   C14  C15  C16   180.00   0.0  0
 VCJ  CONST_53  H11  C23  C24  C19   180.00   0.0  0
 VCJ  CONST_54  H10  C21  C20  C19   180.00   0.0  0
 VCJ  CONST_55  H12  C24  C19  C20   180.00   0.0  0
 VCJ  CONST_56  H9   C20  C21  C22   180.00   0.0  0
 VCJ  Var_01    C7   P1   C1   C2   -102.45  30.0  2
 VCJ  Var_02    C24  C19  P1   C7   -161.79  30.0  2
 VCJ  Var_03    C18  C13  P1   C7     43.25  30.0  2
 VCJ  Var_04    C8   C7   P1   C1    -17.80  30.0  2

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
 VCJ  plan-1  C2   0.020
 VCJ  plan-1  C5   0.020
 VCJ  plan-1  C4   0.020
 VCJ  plan-1  C6   0.020
 VCJ  plan-1  C1   0.020
 VCJ  plan-1  C3   0.020
 VCJ  plan-1  F3   0.020
 VCJ  plan-1  H1   0.020
 VCJ  plan-1  H3   0.020
 VCJ  plan-1  H4   0.020
 VCJ  plan-1  H2   0.020
 VCJ  plan-1  P1   0.020
 VCJ  plan-2  C7   0.020
 VCJ  plan-2  C8   0.020
 VCJ  plan-2  C9   0.020
 VCJ  plan-2  C10  0.020
 VCJ  plan-2  C11  0.020
 VCJ  plan-2  C12  0.020
 VCJ  plan-2  F8   0.020
 VCJ  plan-2  H13  0.020
 VCJ  plan-2  H14  0.020
 VCJ  plan-2  H15  0.020
 VCJ  plan-2  H16  0.020
 VCJ  plan-2  P1   0.020
 VCJ  plan-3  C13  0.020
 VCJ  plan-3  C14  0.020
 VCJ  plan-3  C15  0.020
 VCJ  plan-3  C16  0.020
 VCJ  plan-3  C17  0.020
 VCJ  plan-3  C18  0.020
 VCJ  plan-3  F13  0.020
 VCJ  plan-3  H5   0.020
 VCJ  plan-3  H6   0.020
 VCJ  plan-3  H7   0.020
 VCJ  plan-3  H8   0.020
 VCJ  plan-3  P1   0.020
 VCJ  plan-4  C19  0.020
 VCJ  plan-4  C20  0.020
 VCJ  plan-4  C21  0.020
 VCJ  plan-4  C22  0.020
 VCJ  plan-4  C23  0.020
 VCJ  plan-4  C24  0.020
 VCJ  plan-4  F18  0.020
 VCJ  plan-4  H9   0.020
 VCJ  plan-4  H10  0.020
 VCJ  plan-4  H11  0.020
 VCJ  plan-4  H12  0.020
 VCJ  plan-4  P1   0.020

