# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 17:03:12 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: triphenyl(phenylethynyl)phosphonium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc(cc1)C#C[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
 3JE  3JE  triphenyl(phenylethynyl)phosphonium  ligand  47  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3JE
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
 3JE  C27  C  CR16  0  -0.279   4.3316   1.1206  -0.3613
 3JE  C26  C  CR16  0  -0.249   5.7141   1.1189  -0.2991
 3JE  C25  C  CR16  0  -0.234   6.3870   0.0303   0.2431
 3JE  C24  C  CR16  0  -0.250   5.6780  -1.0629   0.7265
 3JE  C23  C  CR16  0  -0.276   4.2953  -1.0739   0.6713
 3JE  C22  C  CR6   0  -0.239   3.6179   0.0209   0.1253
 3JE  C21  C  CSP   0   0.333   2.2026   0.0166   0.0659
 3JE  C20  C  CSP   0  -0.184   0.9948   0.0185   0.0135
 3JE  P7   P  P     1   0.908  -0.7258   0.0126  -0.0472
 3JE  C6   C  CR6   0  -0.178  -1.2452   0.1170  -1.7567
 3JE  C5   C  CR16  0  -0.242  -2.3758   0.8574  -2.0914
 3JE  C4   C  CR16  0  -0.234  -2.8045   0.8808  -3.4102
 3JE  C3   C  CR16  0  -0.235  -2.1082   0.1732  -4.3804
 3JE  C2   C  CR16  0  -0.235  -0.9792  -0.5630  -4.0409
 3JE  C1   C  CR16  0  -0.255  -0.5422  -0.5957  -2.7273
 3JE  C14  C  CR6   0  -0.166  -1.3116  -1.5119   0.6867
 3JE  C19  C  CR16  0  -0.261  -0.8499  -1.8687   1.9543
 3JE  C18  C  CR16  0  -0.234  -1.3140  -3.0325   2.5416
 3JE  C17  C  CR16  0  -0.236  -2.2329  -3.8324   1.8703
 3JE  C16  C  CR16  0  -0.232  -2.6903  -3.4723   0.6111
 3JE  C15  C  CR16  0  -0.244  -2.2307  -2.3084   0.0111
 3JE  C8   C  CR6   0  -0.175  -1.3440   1.4155   0.8767
 3JE  C13  C  CR16  0  -0.243  -2.4921   1.2829   1.6536
 3JE  C12  C  CR16  0  -0.234  -2.9872   2.3908   2.3256
 3JE  C11  C  CR16  0  -0.235  -2.3400   3.6140   2.2208
 3JE  C10  C  CR16  0  -0.235  -1.1959   3.7415   1.4411
 3JE  C9   C  CR16  0  -0.253  -0.6931   2.6435   0.7642
 3JE  H1   H  HCR6  0   0.274   3.8032   1.9643  -0.7838
 3JE  H2   H  HCR6  0   0.274   6.2672   1.9684  -0.6754
 3JE  H3   H  HCR6  0   0.275   7.4679   0.0342   0.2885
 3JE  H4   H  HCR6  0   0.274   6.2034  -1.9088   1.1482
 3JE  H5   H  HCR6  0   0.274   3.7384  -1.9215   1.0472
 3JE  H6   H  HCR6  0   0.284  -2.9198   1.4181  -1.3419
 3JE  H7   H  HCR6  0   0.280  -3.6811   1.4546  -3.6774
 3JE  H8   H  HCR6  0   0.280  -2.4445   0.1975  -5.4083
 3JE  H9   H  HCR6  0   0.280  -0.4376  -1.1113  -4.7992
 3JE  H10  H  HCR6  0   0.286   0.3403  -1.1668  -2.4669
 3JE  H11  H  HCR6  0   0.286  -0.1356  -1.2477   2.4809
 3JE  H12  H  HCR6  0   0.280  -0.9578  -3.3158   3.5224
 3JE  H13  H  HCR6  0   0.280  -2.5926  -4.7418   2.3331
 3JE  H14  H  HCR6  0   0.280  -3.4032  -4.0963   0.0902
 3JE  H15  H  HCR6  0   0.284  -2.5887  -2.0366  -0.9729
 3JE  H16  H  HCR6  0   0.285  -2.9978   0.3299   1.7435
 3JE  H17  H  HCR6  0   0.280  -3.8761   2.2946   2.9337
 3JE  H18  H  HCR6  0   0.280  -2.7261   4.4735   2.7523
 3JE  H19  H  HCR6  0   0.280  -0.6941   4.6960   1.3615
 3JE  H20  H  HCR6  0   0.282   0.1991   2.7458   0.1592

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
 3JE  C3   C2   aromatic  1.390  0.020  1.390
 3JE  C3   C4   aromatic  1.388  0.020  1.388
 3JE  C2   C1   aromatic  1.385  0.020  1.385
 3JE  C4   C5   aromatic  1.387  0.020  1.387
 3JE  C1   C6   aromatic  1.394  0.020  1.394
 3JE  C5   C6   aromatic  1.392  0.020  1.392
 3JE  C6   P7   single    1.790  0.020  1.790
 3JE  C19  C18  aromatic  1.384  0.020  1.384
 3JE  C19  C14  aromatic  1.395  0.020  1.395
 3JE  C13  C12  aromatic  1.387  0.020  1.387
 3JE  C13  C8   aromatic  1.393  0.020  1.393
 3JE  C18  C17  aromatic  1.391  0.020  1.391
 3JE  C12  C11  aromatic  1.388  0.020  1.388
 3JE  P7   C14  single    1.791  0.020  1.791
 3JE  P7   C8   single    1.790  0.020  1.790
 3JE  P7   C20  single    1.722  0.020  1.722
 3JE  C14  C15  aromatic  1.391  0.020  1.391
 3JE  C17  C16  aromatic  1.387  0.020  1.387
 3JE  C8   C9   aromatic  1.394  0.020  1.394
 3JE  C15  C16  aromatic  1.388  0.020  1.388
 3JE  C20  C21  triple    1.209  0.020  1.209
 3JE  C11  C10  aromatic  1.390  0.020  1.390
 3JE  C21  C22  single    1.417  0.020  1.417
 3JE  C9   C10  aromatic  1.384  0.020  1.384
 3JE  C27  C22  aromatic  1.398  0.020  1.398
 3JE  C27  C26  aromatic  1.384  0.020  1.384
 3JE  C22  C23  aromatic  1.398  0.020  1.398
 3JE  C26  C25  aromatic  1.390  0.020  1.390
 3JE  C23  C24  aromatic  1.384  0.020  1.384
 3JE  C25  C24  aromatic  1.390  0.020  1.390
 3JE  C27  H1   single    0.930  0.020  1.080
 3JE  C26  H2   single    0.930  0.020  1.080
 3JE  C25  H3   single    0.930  0.020  1.080
 3JE  C24  H4   single    0.930  0.020  1.080
 3JE  C23  H5   single    0.930  0.020  1.080
 3JE  C5   H6   single    0.930  0.020  1.080
 3JE  C4   H7   single    0.930  0.020  1.080
 3JE  C3   H8   single    0.930  0.020  1.080
 3JE  C2   H9   single    0.930  0.020  1.080
 3JE  C1   H10  single    0.930  0.020  1.080
 3JE  C19  H11  single    0.930  0.020  1.080
 3JE  C18  H12  single    0.930  0.020  1.080
 3JE  C17  H13  single    0.930  0.020  1.080
 3JE  C16  H14  single    0.930  0.020  1.080
 3JE  C15  H15  single    0.930  0.020  1.080
 3JE  C13  H16  single    0.930  0.020  1.080
 3JE  C12  H17  single    0.930  0.020  1.080
 3JE  C11  H18  single    0.930  0.020  1.080
 3JE  C10  H19  single    0.930  0.020  1.080
 3JE  C9   H20  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
 3JE  H1   C27  C22  120.01  3.000
 3JE  H1   C27  C26  120.44  3.000
 3JE  C22  C27  C26  119.56  3.000
 3JE  H2   C26  C25  120.22  3.000
 3JE  H2   C26  C27  119.64  3.000
 3JE  C25  C26  C27  120.14  3.000
 3JE  H3   C25  C24  119.86  3.000
 3JE  H3   C25  C26  119.82  3.000
 3JE  C24  C25  C26  120.32  3.000
 3JE  H4   C24  C23  119.66  3.000
 3JE  H4   C24  C25  120.21  3.000
 3JE  C23  C24  C25  120.14  3.000
 3JE  H5   C23  C22  119.99  3.000
 3JE  H5   C23  C24  120.45  3.000
 3JE  C22  C23  C24  119.56  3.000
 3JE  C21  C22  C23  119.86  3.000
 3JE  C23  C22  C27  120.29  3.000
 3JE  C21  C22  C27  119.85  3.000
 3JE  C20  C21  C22  180.00  3.000
 3JE  P7   C20  C21  180.00  3.000
 3JE  C8   P7   C14  110.04  3.000
 3JE  C8   P7   C6   110.31  3.000
 3JE  C14  P7   C6   110.26  3.000
 3JE  C8   P7   C20  108.92  3.000
 3JE  C14  P7   C20  108.39  3.000
 3JE  C6   P7   C20  108.88  3.000
 3JE  C1   C6   C5   120.92  3.000
 3JE  C5   C6   P7   119.75  3.000
 3JE  C1   C6   P7   119.26  3.000
 3JE  H6   C5   C4   119.62  3.000
 3JE  H6   C5   C6   121.13  3.000
 3JE  C4   C5   C6   119.24  3.000
 3JE  H7   C4   C3   120.30  3.000
 3JE  H7   C4   C5   119.63  3.000
 3JE  C3   C4   C5   120.07  3.000
 3JE  H8   C3   C2   119.77  3.000
 3JE  H8   C3   C4   119.78  3.000
 3JE  C2   C3   C4   120.45  3.000
 3JE  H9   C2   C1   119.69  3.000
 3JE  H9   C2   C3   120.27  3.000
 3JE  C1   C2   C3   120.03  3.000
 3JE  H10  C1   C2   119.85  3.000
 3JE  H10  C1   C6   120.86  3.000
 3JE  C2   C1   C6   119.29  3.000
 3JE  C15  C14  C19  120.88  3.000
 3JE  C15  C14  P7   120.30  3.000
 3JE  C19  C14  P7   118.81  3.000
 3JE  H11  C19  C18  119.80  3.000
 3JE  H11  C19  C14  120.88  3.000
 3JE  C18  C19  C14  119.32  3.000
 3JE  H12  C18  C17  120.31  3.000
 3JE  H12  C18  C19  119.67  3.000
 3JE  C17  C18  C19  120.03  3.000
 3JE  H13  C17  C16  119.79  3.000
 3JE  H13  C17  C18  119.78  3.000
 3JE  C16  C17  C18  120.43  3.000
 3JE  H14  C16  C15  119.61  3.000
 3JE  H14  C16  C17  120.32  3.000
 3JE  C15  C16  C17  120.07  3.000
 3JE  H15  C15  C16  119.64  3.000
 3JE  H15  C15  C14  121.09  3.000
 3JE  C16  C15  C14  119.27  3.000
 3JE  C9   C8   C13  120.91  3.000
 3JE  C9   C8   P7   119.17  3.000
 3JE  C13  C8   P7   119.87  3.000
 3JE  H16  C13  C12  119.74  3.000
 3JE  H16  C13  C8   121.02  3.000
 3JE  C12  C13  C8   119.24  3.000
 3JE  H17  C12  C11  120.28  3.000
 3JE  H17  C12  C13  119.66  3.000
 3JE  C11  C12  C13  120.06  3.000
 3JE  H18  C11  C10  119.76  3.000
 3JE  H18  C11  C12  119.78  3.000
 3JE  C10  C11  C12  120.46  3.000
 3JE  H19  C10  C9   119.71  3.000
 3JE  H19  C10  C11  120.27  3.000
 3JE  C9   C10  C11  120.02  3.000
 3JE  H20  C9   C10  119.84  3.000
 3JE  H20  C9   C8   120.86  3.000
 3JE  C10  C9   C8   119.31  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
 3JE  CONST_01  C24  C23  C22  C27     0.00   0.0  0
 3JE  CONST_02  C24  C25  C26  C27     0.00   0.0  0
 3JE  CONST_03  C23  C22  C27  C26     0.00   0.0  0
 3JE  CONST_04  C23  C24  C25  C26     0.00   0.0  0
 3JE  CONST_05  C22  C27  C26  C25     0.00   0.0  0
 3JE  CONST_06  C22  C23  C24  C25     0.00   0.0  0
 3JE  CONST_07  C3   C2   C1   C6      0.00   0.0  0
 3JE  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 3JE  CONST_09  C2   C3   C4   C5      0.00   0.0  0
 3JE  CONST_10  C2   C1   C6   C5      0.00   0.0  0
 3JE  CONST_11  C1   C2   C3   C4      0.00   0.0  0
 3JE  CONST_12  C1   C6   C5   C4      0.00   0.0  0
 3JE  CONST_13  C17  C18  C19  C14     0.00   0.0  0
 3JE  CONST_14  C17  C16  C15  C14     0.00   0.0  0
 3JE  CONST_15  C16  C17  C18  C19     0.00   0.0  0
 3JE  CONST_16  C16  C15  C14  C19     0.00   0.0  0
 3JE  CONST_17  C15  C14  C19  C18     0.00   0.0  0
 3JE  CONST_18  C15  C16  C17  C18     0.00   0.0  0
 3JE  CONST_19  C11  C12  C13  C8      0.00   0.0  0
 3JE  CONST_20  C11  C10  C9   C8      0.00   0.0  0
 3JE  CONST_21  C10  C11  C12  C13     0.00   0.0  0
 3JE  CONST_22  C10  C9   C8   C13     0.00   0.0  0
 3JE  CONST_23  C9   C8   C13  C12     0.00   0.0  0
 3JE  CONST_24  C9   C10  C11  C12     0.00   0.0  0
 3JE  CONST_25  C21  C22  C27  C26   180.00   0.0  0
 3JE  CONST_26  C21  C22  C23  C24   180.00   0.0  0
 3JE  CONST_27  C2   C1   C6   P7    180.00   0.0  0
 3JE  CONST_28  C4   C5   C6   P7    180.00   0.0  0
 3JE  CONST_29  C18  C19  C14  P7    180.00   0.0  0
 3JE  CONST_30  C16  C15  C14  P7    180.00   0.0  0
 3JE  CONST_31  C12  C13  C8   P7    180.00   0.0  0
 3JE  CONST_32  C10  C9   C8   P7    180.00   0.0  0
 3JE  CONST_33  H5   C23  C22  C27   180.00   0.0  0
 3JE  CONST_34  H3   C25  C26  C27   180.00   0.0  0
 3JE  CONST_35  H4   C24  C25  C26   180.00   0.0  0
 3JE  CONST_36  H1   C27  C26  C25   180.00   0.0  0
 3JE  CONST_37  H2   C26  C25  C24   180.00   0.0  0
 3JE  CONST_38  H9   C2   C1   C6    180.00   0.0  0
 3JE  CONST_39  H7   C4   C5   C6    180.00   0.0  0
 3JE  CONST_40  H8   C3   C4   C5    180.00   0.0  0
 3JE  CONST_41  H10  C1   C6   C5    180.00   0.0  0
 3JE  CONST_42  H6   C5   C4   C3    180.00   0.0  0
 3JE  CONST_43  H12  C18  C19  C14   180.00   0.0  0
 3JE  CONST_44  H14  C16  C15  C14   180.00   0.0  0
 3JE  CONST_45  H13  C17  C18  C19   180.00   0.0  0
 3JE  CONST_46  H15  C15  C14  C19   180.00   0.0  0
 3JE  CONST_47  H11  C19  C18  C17   180.00   0.0  0
 3JE  CONST_48  H17  C12  C13  C8    180.00   0.0  0
 3JE  CONST_49  H19  C10  C9   C8    180.00   0.0  0
 3JE  CONST_50  H18  C11  C12  C13   180.00   0.0  0
 3JE  CONST_51  H20  C9   C8   C13   180.00   0.0  0
 3JE  CONST_52  H16  C13  C12  C11   180.00   0.0  0
 3JE  Var_01    C19  C14  P7   C6    170.92  30.0  2
 3JE  Var_02    C13  C8   P7   C6     98.94  30.0  2
 3JE  Var_03    C14  P7   C6   C5     98.03  30.0  2
 3JE  Var_04    C6   P7   C20  C21  -151.96  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
 3JE  plan-1  C27  0.020
 3JE  plan-1  C26  0.020
 3JE  plan-1  C25  0.020
 3JE  plan-1  C24  0.020
 3JE  plan-1  C23  0.020
 3JE  plan-1  C22  0.020
 3JE  plan-1  C21  0.020
 3JE  plan-1  C20  0.020
 3JE  plan-1  H1   0.020
 3JE  plan-1  H2   0.020
 3JE  plan-1  H3   0.020
 3JE  plan-1  H4   0.020
 3JE  plan-1  H5   0.020
 3JE  plan-2  P7   0.020
 3JE  plan-2  C6   0.020
 3JE  plan-2  C5   0.020
 3JE  plan-2  C4   0.020
 3JE  plan-2  C3   0.020
 3JE  plan-2  C2   0.020
 3JE  plan-2  C1   0.020
 3JE  plan-2  H6   0.020
 3JE  plan-2  H7   0.020
 3JE  plan-2  H8   0.020
 3JE  plan-2  H9   0.020
 3JE  plan-2  H10  0.020
 3JE  plan-3  P7   0.020
 3JE  plan-3  C14  0.020
 3JE  plan-3  C19  0.020
 3JE  plan-3  C18  0.020
 3JE  plan-3  C17  0.020
 3JE  plan-3  C16  0.020
 3JE  plan-3  C15  0.020
 3JE  plan-3  H11  0.020
 3JE  plan-3  H12  0.020
 3JE  plan-3  H13  0.020
 3JE  plan-3  H14  0.020
 3JE  plan-3  H15  0.020
 3JE  plan-4  P7   0.020
 3JE  plan-4  C8   0.020
 3JE  plan-4  C13  0.020
 3JE  plan-4  C12  0.020
 3JE  plan-4  C11  0.020
 3JE  plan-4  C10  0.020
 3JE  plan-4  C9   0.020
 3JE  plan-4  H16  0.020
 3JE  plan-4  H17  0.020
 3JE  plan-4  H18  0.020
 3JE  plan-4  H19  0.020
 3JE  plan-4  H20  0.020

