# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 10:47:14 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: tetraphenylarsonium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc(cc1)[As+](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
 TTA  TTA  'tetraphenylarsonium      '  ligand  45  25  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TTA
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
 TTA  AS   AS  AS    1   1.125   6.3398  46.0036  -10.8815
 TTA  C1   C   CR6   0  -0.192   5.5188  44.7669  -12.0666
 TTA  C2   C   CR16  0  -0.250   5.4975  43.4108  -11.7559
 TTA  C3   C   CR16  0  -0.234   4.8770  42.5251  -12.6251
 TTA  C4   C   CR16  0  -0.239   4.2858  42.9915  -13.7911
 TTA  C5   C   CR16  0  -0.236   4.3131  44.3461  -14.0980
 TTA  C6   C   CR16  0  -0.287   4.9314  45.2410  -13.2387
 TTA  C7   C   CR6   0  -0.187   5.0238  46.9535   -9.8937
 TTA  C8   C   CR16  0  -0.286   5.4042  47.6111   -8.7250
 TTA  C9   C   CR16  0  -0.236   4.4578  48.3304   -8.0116
 TTA  C10  C   CR16  0  -0.240   3.1446  48.3889   -8.4600
 TTA  C11  C   CR16  0  -0.234   2.7706  47.7270   -9.6214
 TTA  C12  C   CR16  0  -0.254   3.7087  47.0058  -10.3455
 TTA  C13  C   CR6   0  -0.190   7.3842  47.2064  -11.9164
 TTA  C14  C   CR16  0  -0.253   7.4672  48.5473  -11.5534
 TTA  C15  C   CR16  0  -0.235   8.2626  49.4041  -12.2998
 TTA  C16  C   CR16  0  -0.240   8.9668  48.9240  -13.3958
 TTA  C17  C   CR16  0  -0.236   8.8774  47.5857  -13.7556
 TTA  C18  C   CR16  0  -0.280   8.0845  46.7192  -13.0184
 TTA  C19  C   CR6   0  -0.195   7.4510  45.0859   -9.6436
 TTA  C20  C   CR16  0  -0.281   6.8666  44.4546   -8.5468
 TTA  C21  C   CR16  0  -0.235   7.6703  43.7621   -7.6543
 TTA  C22  C   CR16  0  -0.239   9.0436  43.7036   -7.8550
 TTA  C23  C   CR16  0  -0.235   9.6200  44.3371   -8.9476
 TTA  C24  C   CR16  0  -0.251   8.8264  45.0322   -9.8484
 TTA  HC2  H   HCR6  0   0.280   5.9619  43.0321  -10.8545
 TTA  HC3  H   HCR6  0   0.278   4.8597  41.4702  -12.3889
 TTA  HC4  H   HCR6  0   0.278   3.8058  42.2965  -14.4672
 TTA  HC5  H   HCR6  0   0.279   3.8569  44.7086  -15.0089
 TTA  HC6  H   HCR6  0   0.293   4.9542  46.2935  -13.4946
 TTA  HC8  H   HCR6  0   0.291   6.4232  47.5670   -8.3598
 TTA  HC9  H   HCR6  0   0.279   4.7480  48.8415   -7.1038
 TTA  H10  H   HCR6  0   0.278   2.4092  48.9507   -7.8998
 TTA  H11  H   HCR6  0   0.278   1.7466  47.7676   -9.9667
 TTA  H12  H   HCR6  0   0.280   3.3998  46.4906  -11.2462
 TTA  H14  H   HCR6  0   0.280   6.9186  48.9370  -10.7052
 TTA  H15  H   HCR6  0   0.278   8.3292  50.4476  -12.0236
 TTA  H16  H   HCR6  0   0.278   9.5871  49.5963  -13.9733
 TTA  H17  H   HCR6  0   0.278   9.4225  47.2130  -14.6120
 TTA  H18  H   HCR6  0   0.288   8.0189  45.6789  -13.3128
 TTA  H20  H   HCR6  0   0.291   5.7978  44.4996   -8.3753
 TTA  H21  H   HCR6  0   0.279   7.2220  43.2724   -6.8009
 TTA  H22  H   HCR6  0   0.278   9.6670  43.1651   -7.1538
 TTA  H23  H   HCR6  0   0.278  10.6898  44.2948   -9.1012
 TTA  H24  H   HCR6  0   0.281   9.2900  45.5275  -10.6921

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
 TTA  AS   C1   single    1.899  0.020  1.899
 TTA  AS   C7   single    1.900  0.020  1.900
 TTA  AS   C13  single    1.900  0.020  1.900
 TTA  AS   C19  single    1.900  0.020  1.900
 TTA  C1   C2   aromatic  1.391  0.020  1.391
 TTA  C1   C6   aromatic  1.394  0.020  1.394
 TTA  C2   C3   aromatic  1.387  0.020  1.387
 TTA  C2   HC2  single    0.930  0.020  1.080
 TTA  C3   C4   aromatic  1.388  0.020  1.388
 TTA  C3   HC3  single    0.930  0.020  1.080
 TTA  C4   C5   aromatic  1.389  0.020  1.389
 TTA  C4   HC4  single    0.930  0.020  1.080
 TTA  C5   C6   aromatic  1.386  0.020  1.386
 TTA  C5   HC5  single    0.930  0.020  1.080
 TTA  C6   HC6  single    0.930  0.020  1.080
 TTA  C7   C8   aromatic  1.394  0.020  1.394
 TTA  C7   C12  aromatic  1.391  0.020  1.391
 TTA  C8   C9   aromatic  1.386  0.020  1.386
 TTA  C8   HC8  single    0.930  0.020  1.080
 TTA  C9   C10  aromatic  1.389  0.020  1.389
 TTA  C9   HC9  single    0.930  0.020  1.080
 TTA  C10  C11  aromatic  1.388  0.020  1.388
 TTA  C10  H10  single    0.930  0.020  1.080
 TTA  C11  C12  aromatic  1.387  0.020  1.387
 TTA  C11  H11  single    0.930  0.020  1.080
 TTA  C12  H12  single    0.930  0.020  1.080
 TTA  C13  C14  aromatic  1.392  0.020  1.392
 TTA  C13  C18  aromatic  1.394  0.020  1.394
 TTA  C14  C15  aromatic  1.387  0.020  1.387
 TTA  C14  H14  single    0.930  0.020  1.080
 TTA  C15  C16  aromatic  1.388  0.020  1.388
 TTA  C15  H15  single    0.930  0.020  1.080
 TTA  C16  C17  aromatic  1.389  0.020  1.389
 TTA  C16  H16  single    0.930  0.020  1.080
 TTA  C17  C18  aromatic  1.387  0.020  1.387
 TTA  C17  H17  single    0.930  0.020  1.080
 TTA  C18  H18  single    0.930  0.020  1.080
 TTA  C19  C20  aromatic  1.394  0.020  1.394
 TTA  C19  C24  aromatic  1.392  0.020  1.392
 TTA  C20  C21  aromatic  1.386  0.020  1.386
 TTA  C20  H20  single    0.930  0.020  1.080
 TTA  C21  C22  aromatic  1.389  0.020  1.389
 TTA  C21  H21  single    0.930  0.020  1.080
 TTA  C22  C23  aromatic  1.388  0.020  1.388
 TTA  C22  H22  single    0.930  0.020  1.080
 TTA  C23  C24  aromatic  1.387  0.020  1.387
 TTA  C23  H23  single    0.930  0.020  1.080
 TTA  C24  H24  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
 TTA  C19  AS   C13  109.83  3.000
 TTA  C19  AS   C7   107.93  3.000
 TTA  C13  AS   C7   110.34  3.000
 TTA  C19  AS   C1   110.17  3.000
 TTA  C13  AS   C1   108.06  3.000
 TTA  C7   AS   C1   110.52  3.000
 TTA  C6   C1   C2   120.85  3.000
 TTA  C6   C1   AS   119.03  3.000
 TTA  C2   C1   AS   120.12  3.000
 TTA  HC2  C2   C3   119.35  3.000
 TTA  HC2  C2   C1   121.37  3.000
 TTA  C3   C2   C1   119.28  3.000
 TTA  HC3  C3   C4   120.30  3.000
 TTA  HC3  C3   C2   119.55  3.000
 TTA  C4   C3   C2   120.15  3.000
 TTA  HC4  C4   C5   119.81  3.000
 TTA  HC4  C4   C3   119.87  3.000
 TTA  C5   C4   C3   120.32  3.000
 TTA  HC5  C5   C6   119.60  3.000
 TTA  HC5  C5   C4   120.31  3.000
 TTA  C6   C5   C4   120.09  3.000
 TTA  HC6  C6   C5   119.35  3.000
 TTA  HC6  C6   C1   121.34  3.000
 TTA  C5   C6   C1   119.31  3.000
 TTA  C12  C7   C8   120.82  3.000
 TTA  C12  C7   AS   120.30  3.000
 TTA  C8   C7   AS   118.86  3.000
 TTA  HC8  C8   C9   119.32  3.000
 TTA  HC8  C8   C7   121.34  3.000
 TTA  C9   C8   C7   119.34  3.000
 TTA  HC9  C9   C10  120.32  3.000
 TTA  HC9  C9   C8   119.60  3.000
 TTA  C10  C9   C8   120.07  3.000
 TTA  H10  C10  C11  119.85  3.000
 TTA  H10  C10  C9   119.83  3.000
 TTA  C11  C10  C9   120.32  3.000
 TTA  H11  C11  C12  119.55  3.000
 TTA  H11  C11  C10  120.29  3.000
 TTA  C12  C11  C10  120.16  3.000
 TTA  H12  C12  C11  119.25  3.000
 TTA  H12  C12  C7   121.46  3.000
 TTA  C11  C12  C7   119.29  3.000
 TTA  C18  C13  C14  120.87  3.000
 TTA  C18  C13  AS   119.06  3.000
 TTA  C14  C13  AS   120.05  3.000
 TTA  H14  C14  C15  119.33  3.000
 TTA  H14  C14  C13  121.39  3.000
 TTA  C15  C14  C13  119.28  3.000
 TTA  H15  C15  C16  120.27  3.000
 TTA  H15  C15  C14  119.60  3.000
 TTA  C16  C15  C14  120.14  3.000
 TTA  H16  C16  C17  119.84  3.000
 TTA  H16  C16  C15  119.83  3.000
 TTA  C17  C16  C15  120.34  3.000
 TTA  H17  C17  C18  119.60  3.000
 TTA  H17  C17  C16  120.32  3.000
 TTA  C18  C17  C16  120.09  3.000
 TTA  H18  C18  C17  119.36  3.000
 TTA  H18  C18  C13  121.34  3.000
 TTA  C17  C18  C13  119.29  3.000
 TTA  C24  C19  C20  120.84  3.000
 TTA  C24  C19  AS   120.05  3.000
 TTA  C20  C19  AS   119.10  3.000
 TTA  H20  C20  C21  119.39  3.000
 TTA  H20  C20  C19  121.28  3.000
 TTA  C21  C20  C19  119.32  3.000
 TTA  H21  C21  C22  120.32  3.000
 TTA  H21  C21  C20  119.60  3.000
 TTA  C22  C21  C20  120.08  3.000
 TTA  H22  C22  C23  119.87  3.000
 TTA  H22  C22  C21  119.80  3.000
 TTA  C23  C22  C21  120.32  3.000
 TTA  H23  C23  C24  119.55  3.000
 TTA  H23  C23  C22  120.30  3.000
 TTA  C24  C23  C22  120.15  3.000
 TTA  H24  C24  C23  119.36  3.000
 TTA  H24  C24  C19  121.35  3.000
 TTA  C23  C24  C19  119.28  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
 TTA  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 TTA  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 TTA  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 TTA  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 TTA  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 TTA  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 TTA  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 TTA  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 TTA  CONST_09  C11  C12  C7   C8      0.00   0.0  0
 TTA  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 TTA  CONST_11  C12  C7   C8   C9      0.00   0.0  0
 TTA  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 TTA  CONST_13  C16  C15  C14  C13     0.00   0.0  0
 TTA  CONST_14  C16  C17  C18  C13     0.00   0.0  0
 TTA  CONST_15  C17  C18  C13  C14     0.00   0.0  0
 TTA  CONST_16  C17  C16  C15  C14     0.00   0.0  0
 TTA  CONST_17  C18  C13  C14  C15     0.00   0.0  0
 TTA  CONST_18  C18  C17  C16  C15     0.00   0.0  0
 TTA  CONST_19  C22  C21  C20  C19     0.00   0.0  0
 TTA  CONST_20  C22  C23  C24  C19     0.00   0.0  0
 TTA  CONST_21  C23  C24  C19  C20     0.00   0.0  0
 TTA  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 TTA  CONST_23  C24  C19  C20  C21     0.00   0.0  0
 TTA  CONST_24  C24  C23  C22  C21     0.00   0.0  0
 TTA  CONST_25  C3   C2   C1   AS    180.00   0.0  0
 TTA  CONST_26  C5   C6   C1   AS    180.00   0.0  0
 TTA  CONST_27  C9   C8   C7   AS    180.00   0.0  0
 TTA  CONST_28  C11  C12  C7   AS    180.00   0.0  0
 TTA  CONST_29  C15  C14  C13  AS    180.00   0.0  0
 TTA  CONST_30  C17  C18  C13  AS    180.00   0.0  0
 TTA  CONST_31  C21  C20  C19  AS    180.00   0.0  0
 TTA  CONST_32  C23  C24  C19  AS    180.00   0.0  0
 TTA  CONST_33  HC3  C3   C2   C1    180.00   0.0  0
 TTA  CONST_34  HC5  C5   C6   C1    180.00   0.0  0
 TTA  CONST_35  HC6  C6   C1   C2    180.00   0.0  0
 TTA  CONST_36  HC4  C4   C3   C2    180.00   0.0  0
 TTA  CONST_37  HC2  C2   C3   C4    180.00   0.0  0
 TTA  CONST_38  HC9  C9   C8   C7    180.00   0.0  0
 TTA  CONST_39  H11  C11  C12  C7    180.00   0.0  0
 TTA  CONST_40  H12  C12  C7   C8    180.00   0.0  0
 TTA  CONST_41  H10  C10  C9   C8    180.00   0.0  0
 TTA  CONST_42  HC8  C8   C9   C10   180.00   0.0  0
 TTA  CONST_43  H15  C15  C14  C13   180.00   0.0  0
 TTA  CONST_44  H17  C17  C18  C13   180.00   0.0  0
 TTA  CONST_45  H18  C18  C13  C14   180.00   0.0  0
 TTA  CONST_46  H16  C16  C15  C14   180.00   0.0  0
 TTA  CONST_47  H14  C14  C15  C16   180.00   0.0  0
 TTA  CONST_48  H21  C21  C20  C19   180.00   0.0  0
 TTA  CONST_49  H23  C23  C24  C19   180.00   0.0  0
 TTA  CONST_50  H24  C24  C19  C20   180.00   0.0  0
 TTA  CONST_51  H22  C22  C21  C20   180.00   0.0  0
 TTA  CONST_52  H20  C20  C21  C22   180.00   0.0  0
 TTA  Var_01    C8   C7   AS   C1    161.77  30.0  2
 TTA  Var_02    C14  C13  AS   C1    143.39  30.0  2
 TTA  Var_03    C20  C19  AS   C1    -79.26  30.0  2
 TTA  Var_04    C7   AS   C1   C2   -103.18  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
 TTA  plan-1  AS   0.020
 TTA  plan-1  C1   0.020
 TTA  plan-1  C2   0.020
 TTA  plan-1  C3   0.020
 TTA  plan-1  C4   0.020
 TTA  plan-1  C5   0.020
 TTA  plan-1  C6   0.020
 TTA  plan-1  HC2  0.020
 TTA  plan-1  HC3  0.020
 TTA  plan-1  HC4  0.020
 TTA  plan-1  HC5  0.020
 TTA  plan-1  HC6  0.020
 TTA  plan-2  AS   0.020
 TTA  plan-2  C7   0.020
 TTA  plan-2  C8   0.020
 TTA  plan-2  C9   0.020
 TTA  plan-2  C10  0.020
 TTA  plan-2  C11  0.020
 TTA  plan-2  C12  0.020
 TTA  plan-2  HC8  0.020
 TTA  plan-2  HC9  0.020
 TTA  plan-2  H10  0.020
 TTA  plan-2  H11  0.020
 TTA  plan-2  H12  0.020
 TTA  plan-3  AS   0.020
 TTA  plan-3  C13  0.020
 TTA  plan-3  C14  0.020
 TTA  plan-3  C15  0.020
 TTA  plan-3  C16  0.020
 TTA  plan-3  C17  0.020
 TTA  plan-3  C18  0.020
 TTA  plan-3  H14  0.020
 TTA  plan-3  H15  0.020
 TTA  plan-3  H16  0.020
 TTA  plan-3  H17  0.020
 TTA  plan-3  H18  0.020
 TTA  plan-4  AS   0.020
 TTA  plan-4  C19  0.020
 TTA  plan-4  C20  0.020
 TTA  plan-4  C21  0.020
 TTA  plan-4  C22  0.020
 TTA  plan-4  C23  0.020
 TTA  plan-4  C24  0.020
 TTA  plan-4  H20  0.020
 TTA  plan-4  H21  0.020
 TTA  plan-4  H22  0.020
 TTA  plan-4  H23  0.020
 TTA  plan-4  H24  0.020

