# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 07:38:53 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: tetraphenylphosphonium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4
#
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
 P4P  P4P  'tetraphenylphosphonium   '  ligand  45  25  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P4P
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
 P4P  P    P  P     1   0.965  -0.0223   0.0093   0.0151
 P4P  C1A  C  CR6   0  -0.183   1.2263   1.2535  -0.3247
 P4P  C2A  C  CR16  0  -0.269   2.4144   1.2229   0.4084
 P4P  C3A  C  CR16  0  -0.234   3.3841   2.1844   0.1805
 P4P  C4A  C  CR16  0  -0.238   3.1754   3.1681  -0.7789
 P4P  C5A  C  CR16  0  -0.231   1.9974   3.1929  -1.5118
 P4P  C6A  C  CR16  0  -0.249   1.0180   2.2363  -1.2887
 P4P  C1C  C  CR6   0  -0.185  -1.2486  -0.0195  -1.2956
 P4P  C6C  C  CR16  0  -0.251  -1.2469  -1.0245  -2.2593
 P4P  C5C  C  CR16  0  -0.230  -2.1924  -0.9998  -3.2740
 P4P  C4C  C  CR16  0  -0.238  -3.1310   0.0207  -3.3275
 P4P  C3C  C  CR16  0  -0.234  -3.1339   1.0216  -2.3633
 P4P  C2C  C  CR16  0  -0.268  -2.1973   1.0041  -1.3435
 P4P  C1D  C  CR6   0  -0.183   0.8127  -1.5775   0.1181
 P4P  C6D  C  CR16  0  -0.251   0.4940  -2.4968   1.1141
 P4P  C5D  C  CR16  0  -0.230   1.1364  -3.7266   1.1393
 P4P  C4D  C  CR16  0  -0.238   2.0819  -4.0378   0.1741
 P4P  C3D  C  CR16  0  -0.234   2.4045  -3.1177  -0.8160
 P4P  C2D  C  CR16  0  -0.267   1.7767  -1.8842  -0.8448
 P4P  C6B  C  CR16  0  -0.251  -0.3405   1.2690   2.4760
 P4P  C5B  C  CR16  0  -0.231  -1.0110   1.5011   3.6678
 P4P  C4B  C  CR16  0  -0.238  -2.2021   0.8422   3.9375
 P4P  C3B  C  CR16  0  -0.234  -2.7335  -0.0508   3.0148
 P4P  C2B  C  CR16  0  -0.268  -2.0741  -0.2874   1.8203
 P4P  C1B  C  CR6   0  -0.181  -0.8723   0.3715   1.5536
 P4P  H2A  H  HCR6  0   0.293   2.5898   0.4537   1.1507
 P4P  H3A  H  HCR6  0   0.279   4.3045   2.1617   0.7477
 P4P  H4A  H  HCR6  0   0.279   3.9383   3.9136  -0.9596
 P4P  H5A  H  HCR6  0   0.279   1.8398   3.9534  -2.2641
 P4P  H6A  H  HCR6  0   0.283   0.1100   2.2573  -1.8762
 P4P  H6C  H  HCR6  0   0.284  -0.5257  -1.8300  -2.2266
 P4P  H5C  H  HCR6  0   0.279  -2.1942  -1.7825  -4.0199
 P4P  H4C  H  HCR6  0   0.279  -3.8667   0.0348  -4.1203
 P4P  H3C  H  HCR6  0   0.279  -3.8685   1.8140  -2.4014
 P4P  H2C  H  HCR6  0   0.295  -2.2136   1.7840  -0.5921
 P4P  H6D  H  HCR6  0   0.283  -0.2418  -2.2671   1.8734
 P4P  H5D  H  HCR6  0   0.278   0.8931  -4.4409   1.9141
 P4P  H4D  H  HCR6  0   0.279   2.5771  -4.9996   0.1956
 P4P  H3D  H  HCR6  0   0.279   3.1474  -3.3572  -1.5644
 P4P  H2D  H  HCR6  0   0.292   2.0437  -1.1702  -1.6143
 P4P  H5B  H  HCR6  0   0.278  -0.6005   2.2011   4.3825
 P4P  H4B  H  HCR6  0   0.279  -2.7213   1.0274   4.8684
 P4P  H3B  H  HCR6  0   0.279  -3.6646  -0.5599   3.2227
 P4P  H2B  H  HCR6  0   0.294  -2.5019  -0.9788   1.1046
 P4P  H6B  H  HCR6  0   0.283   0.5839   1.7942   2.2764

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
 P4P  P    C1A  single    1.795  0.020  1.795
 P4P  P    C1C  single    1.795  0.020  1.795
 P4P  P    C1D  single    1.796  0.020  1.796
 P4P  P    C1B  single    1.795  0.020  1.795
 P4P  C1A  C2A  aromatic  1.397  0.020  1.397
 P4P  C1A  C6A  aromatic  1.392  0.020  1.392
 P4P  C2A  C3A  aromatic  1.384  0.020  1.384
 P4P  C2A  H2A  single    0.930  0.020  1.080
 P4P  C3A  C4A  aromatic  1.390  0.020  1.390
 P4P  C3A  H3A  single    0.930  0.020  1.080
 P4P  C4A  C5A  aromatic  1.388  0.020  1.388
 P4P  C4A  H4A  single    0.930  0.020  1.080
 P4P  C5A  C6A  aromatic  1.387  0.020  1.387
 P4P  C5A  H5A  single    0.930  0.020  1.080
 P4P  C6A  H6A  single    0.930  0.020  1.080
 P4P  C1C  C6C  aromatic  1.392  0.020  1.392
 P4P  C1C  C2C  aromatic  1.396  0.020  1.396
 P4P  C6C  C5C  aromatic  1.387  0.020  1.387
 P4P  C6C  H6C  single    0.930  0.020  1.080
 P4P  C5C  C4C  aromatic  1.388  0.020  1.388
 P4P  C5C  H5C  single    0.930  0.020  1.080
 P4P  C4C  C3C  aromatic  1.390  0.020  1.390
 P4P  C4C  H4C  single    0.930  0.020  1.080
 P4P  C3C  C2C  aromatic  1.385  0.020  1.385
 P4P  C3C  H3C  single    0.930  0.020  1.080
 P4P  C2C  H2C  single    0.930  0.020  1.080
 P4P  C1D  C6D  aromatic  1.392  0.020  1.392
 P4P  C1D  C2D  aromatic  1.397  0.020  1.397
 P4P  C6D  C5D  aromatic  1.388  0.020  1.388
 P4P  C6D  H6D  single    0.930  0.020  1.080
 P4P  C5D  C4D  aromatic  1.387  0.020  1.387
 P4P  C5D  H5D  single    0.930  0.020  1.080
 P4P  C4D  C3D  aromatic  1.390  0.020  1.390
 P4P  C4D  H4D  single    0.930  0.020  1.080
 P4P  C3D  C2D  aromatic  1.384  0.020  1.384
 P4P  C3D  H3D  single    0.930  0.020  1.080
 P4P  C2D  H2D  single    0.930  0.020  1.080
 P4P  C6B  C5B  aromatic  1.387  0.020  1.387
 P4P  C6B  C1B  aromatic  1.393  0.020  1.393
 P4P  C6B  H6B  single    0.930  0.020  1.080
 P4P  C5B  C4B  aromatic  1.388  0.020  1.388
 P4P  C5B  H5B  single    0.930  0.020  1.080
 P4P  C4B  C3B  aromatic  1.390  0.020  1.390
 P4P  C4B  H4B  single    0.930  0.020  1.080
 P4P  C3B  C2B  aromatic  1.385  0.020  1.385
 P4P  C3B  H3B  single    0.930  0.020  1.080
 P4P  C2B  C1B  aromatic  1.396  0.020  1.396
 P4P  C2B  H2B  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
 P4P  C1B  P    C1D  110.45  3.000
 P4P  C1B  P    C1C  107.80  3.000
 P4P  C1D  P    C1C  110.20  3.000
 P4P  C1B  P    C1A  110.60  3.000
 P4P  C1D  P    C1A  107.45  3.000
 P4P  C1C  P    C1A  110.36  3.000
 P4P  C6A  C1A  C2A  120.41  3.000
 P4P  C6A  C1A  P    121.08  3.000
 P4P  C2A  C1A  P    118.50  3.000
 P4P  H2A  C2A  C3A  119.51  3.000
 P4P  H2A  C2A  C1A  120.87  3.000
 P4P  C3A  C2A  C1A  119.62  3.000
 P4P  H3A  C3A  C4A  120.31  3.000
 P4P  H3A  C3A  C2A  119.68  3.000
 P4P  C4A  C3A  C2A  120.00  3.000
 P4P  H4A  C4A  C5A  119.88  3.000
 P4P  H4A  C4A  C3A  119.81  3.000
 P4P  C5A  C4A  C3A  120.31  3.000
 P4P  H5A  C5A  C6A  119.60  3.000
 P4P  H5A  C5A  C4A  120.25  3.000
 P4P  C6A  C5A  C4A  120.14  3.000
 P4P  H6A  C6A  C5A  119.47  3.000
 P4P  H6A  C6A  C1A  121.02  3.000
 P4P  C5A  C6A  C1A  119.50  3.000
 P4P  C2C  C1C  C6C  120.41  3.000
 P4P  C2C  C1C  P    118.51  3.000
 P4P  C6C  C1C  P    121.07  3.000
 P4P  H6C  C6C  C5C  119.32  3.000
 P4P  H6C  C6C  C1C  121.16  3.000
 P4P  C5C  C6C  C1C  119.51  3.000
 P4P  H5C  C5C  C4C  120.31  3.000
 P4P  H5C  C5C  C6C  119.54  3.000
 P4P  C4C  C5C  C6C  120.16  3.000
 P4P  H4C  C4C  C3C  119.85  3.000
 P4P  H4C  C4C  C5C  119.86  3.000
 P4P  C3C  C4C  C5C  120.29  3.000
 P4P  H3C  C3C  C2C  119.65  3.000
 P4P  H3C  C3C  C4C  120.32  3.000
 P4P  C2C  C3C  C4C  120.03  3.000
 P4P  H2C  C2C  C3C  119.45  3.000
 P4P  H2C  C2C  C1C  120.95  3.000
 P4P  C3C  C2C  C1C  119.60  3.000
 P4P  C2D  C1D  C6D  120.41  3.000
 P4P  C2D  C1D  P    118.39  3.000
 P4P  C6D  C1D  P    121.19  3.000
 P4P  H6D  C6D  C5D  119.35  3.000
 P4P  H6D  C6D  C1D  121.16  3.000
 P4P  C5D  C6D  C1D  119.48  3.000
 P4P  H5D  C5D  C4D  120.26  3.000
 P4P  H5D  C5D  C6D  119.61  3.000
 P4P  C4D  C5D  C6D  120.13  3.000
 P4P  H4D  C4D  C3D  119.77  3.000
 P4P  H4D  C4D  C5D  119.85  3.000
 P4P  C3D  C4D  C5D  120.38  3.000
 P4P  H3D  C3D  C2D  119.63  3.000
 P4P  H3D  C3D  C4D  120.39  3.000
 P4P  C2D  C3D  C4D  119.97  3.000
 P4P  H2D  C2D  C3D  119.37  3.000
 P4P  H2D  C2D  C1D  121.01  3.000
 P4P  C3D  C2D  C1D  119.63  3.000
 P4P  H6B  C6B  C1B  121.13  3.000
 P4P  H6B  C6B  C5B  119.36  3.000
 P4P  C1B  C6B  C5B  119.51  3.000
 P4P  H5B  C5B  C4B  120.32  3.000
 P4P  H5B  C5B  C6B  119.52  3.000
 P4P  C4B  C5B  C6B  120.16  3.000
 P4P  H4B  C4B  C3B  119.85  3.000
 P4P  H4B  C4B  C5B  119.86  3.000
 P4P  C3B  C4B  C5B  120.29  3.000
 P4P  H3B  C3B  C2B  119.70  3.000
 P4P  H3B  C3B  C4B  120.27  3.000
 P4P  C2B  C3B  C4B  120.03  3.000
 P4P  H2B  C2B  C1B  121.00  3.000
 P4P  H2B  C2B  C3B  119.40  3.000
 P4P  C1B  C2B  C3B  119.60  3.000
 P4P  C2B  C1B  C6B  120.42  3.000
 P4P  C2B  C1B  P    118.43  3.000
 P4P  C6B  C1B  P    121.14  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
 P4P  CONST_01  C4A  C3A  C2A  C1A     0.00   0.0  0
 P4P  CONST_02  C4A  C5A  C6A  C1A     0.00   0.0  0
 P4P  CONST_03  C5A  C6A  C1A  C2A     0.00   0.0  0
 P4P  CONST_04  C5A  C4A  C3A  C2A     0.00   0.0  0
 P4P  CONST_05  C6A  C1A  C2A  C3A     0.00   0.0  0
 P4P  CONST_06  C6A  C5A  C4A  C3A     0.00   0.0  0
 P4P  CONST_07  C4C  C5C  C6C  C1C     0.00   0.0  0
 P4P  CONST_08  C4C  C3C  C2C  C1C     0.00   0.0  0
 P4P  CONST_09  C3C  C2C  C1C  C6C     0.00   0.0  0
 P4P  CONST_10  C3C  C4C  C5C  C6C     0.00   0.0  0
 P4P  CONST_11  C2C  C1C  C6C  C5C     0.00   0.0  0
 P4P  CONST_12  C2C  C3C  C4C  C5C     0.00   0.0  0
 P4P  CONST_13  C4D  C5D  C6D  C1D     0.00   0.0  0
 P4P  CONST_14  C4D  C3D  C2D  C1D     0.00   0.0  0
 P4P  CONST_15  C3D  C2D  C1D  C6D     0.00   0.0  0
 P4P  CONST_16  C3D  C4D  C5D  C6D     0.00   0.0  0
 P4P  CONST_17  C2D  C1D  C6D  C5D     0.00   0.0  0
 P4P  CONST_18  C2D  C3D  C4D  C5D     0.00   0.0  0
 P4P  CONST_19  C3B  C4B  C5B  C6B     0.00   0.0  0
 P4P  CONST_20  C3B  C2B  C1B  C6B     0.00   0.0  0
 P4P  CONST_21  C2B  C1B  C6B  C5B     0.00   0.0  0
 P4P  CONST_22  C2B  C3B  C4B  C5B     0.00   0.0  0
 P4P  CONST_23  C1B  C6B  C5B  C4B     0.00   0.0  0
 P4P  CONST_24  C1B  C2B  C3B  C4B     0.00   0.0  0
 P4P  CONST_25  C3A  C2A  C1A  P     180.00   0.0  0
 P4P  CONST_26  C5A  C6A  C1A  P     180.00   0.0  0
 P4P  CONST_27  C5C  C6C  C1C  P     180.00   0.0  0
 P4P  CONST_28  C3C  C2C  C1C  P     180.00   0.0  0
 P4P  CONST_29  C5D  C6D  C1D  P     180.00   0.0  0
 P4P  CONST_30  C3D  C2D  C1D  P     180.00   0.0  0
 P4P  CONST_31  C5B  C6B  C1B  P     180.00   0.0  0
 P4P  CONST_32  C3B  C2B  C1B  P     180.00   0.0  0
 P4P  CONST_33  H3A  C3A  C2A  C1A   180.00   0.0  0
 P4P  CONST_34  H5A  C5A  C6A  C1A   180.00   0.0  0
 P4P  CONST_35  H6A  C6A  C1A  C2A   180.00   0.0  0
 P4P  CONST_36  H4A  C4A  C3A  C2A   180.00   0.0  0
 P4P  CONST_37  H2A  C2A  C3A  C4A   180.00   0.0  0
 P4P  CONST_38  H5C  C5C  C6C  C1C   180.00   0.0  0
 P4P  CONST_39  H3C  C3C  C2C  C1C   180.00   0.0  0
 P4P  CONST_40  H2C  C2C  C1C  C6C   180.00   0.0  0
 P4P  CONST_41  H4C  C4C  C5C  C6C   180.00   0.0  0
 P4P  CONST_42  H6C  C6C  C5C  C4C   180.00   0.0  0
 P4P  CONST_43  H5D  C5D  C6D  C1D   180.00   0.0  0
 P4P  CONST_44  H3D  C3D  C2D  C1D   180.00   0.0  0
 P4P  CONST_45  H2D  C2D  C1D  C6D   180.00   0.0  0
 P4P  CONST_46  H4D  C4D  C5D  C6D   180.00   0.0  0
 P4P  CONST_47  H6D  C6D  C5D  C4D   180.00   0.0  0
 P4P  CONST_48  H4B  C4B  C5B  C6B   180.00   0.0  0
 P4P  CONST_49  H2B  C2B  C1B  C6B   180.00   0.0  0
 P4P  CONST_50  H3B  C3B  C4B  C5B   180.00   0.0  0
 P4P  CONST_51  H6B  C6B  C5B  C4B   180.00   0.0  0
 P4P  CONST_52  H5B  C5B  C4B  C3B   180.00   0.0  0
 P4P  Var_01    C6C  C1C  P    C1A   103.60  30.0  2
 P4P  Var_02    C6D  C1D  P    C1A   137.02  30.0  2
 P4P  Var_03    C6B  C1B  P    C1A   -16.34  30.0  2
 P4P  Var_04    C1C  P    C1A  C2A  -165.63  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
 P4P  plan-1  P    0.020
 P4P  plan-1  C1A  0.020
 P4P  plan-1  C2A  0.020
 P4P  plan-1  C3A  0.020
 P4P  plan-1  C4A  0.020
 P4P  plan-1  C5A  0.020
 P4P  plan-1  C6A  0.020
 P4P  plan-1  H2A  0.020
 P4P  plan-1  H3A  0.020
 P4P  plan-1  H4A  0.020
 P4P  plan-1  H5A  0.020
 P4P  plan-1  H6A  0.020
 P4P  plan-2  P    0.020
 P4P  plan-2  C1C  0.020
 P4P  plan-2  C6C  0.020
 P4P  plan-2  C5C  0.020
 P4P  plan-2  C4C  0.020
 P4P  plan-2  C3C  0.020
 P4P  plan-2  C2C  0.020
 P4P  plan-2  H6C  0.020
 P4P  plan-2  H5C  0.020
 P4P  plan-2  H4C  0.020
 P4P  plan-2  H3C  0.020
 P4P  plan-2  H2C  0.020
 P4P  plan-3  P    0.020
 P4P  plan-3  C1D  0.020
 P4P  plan-3  C6D  0.020
 P4P  plan-3  C5D  0.020
 P4P  plan-3  C4D  0.020
 P4P  plan-3  C3D  0.020
 P4P  plan-3  C2D  0.020
 P4P  plan-3  H6D  0.020
 P4P  plan-3  H5D  0.020
 P4P  plan-3  H4D  0.020
 P4P  plan-3  H3D  0.020
 P4P  plan-3  H2D  0.020
 P4P  plan-4  P    0.020
 P4P  plan-4  C6B  0.020
 P4P  plan-4  C5B  0.020
 P4P  plan-4  C4B  0.020
 P4P  plan-4  C3B  0.020
 P4P  plan-4  C2B  0.020
 P4P  plan-4  C1B  0.020
 P4P  plan-4  H5B  0.020
 P4P  plan-4  H4B  0.020
 P4P  plan-4  H3B  0.020
 P4P  plan-4  H2B  0.020
 P4P  plan-4  H6B  0.020

