# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 22:27:00 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: (3,4-dihydroxyphenyl)(triphenyl)arsonium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1O)[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
 TTO  TTO  (3,4-dihydroxyphenyl)(triphenyl)arsonium  ligand  47  27  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TTO
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
 TTO  AS   AS  AS    1   1.120  -0.4088  -0.0249   0.0309
 TTO  C1   C   CR6   0  -0.190  -0.9304   0.0784  -1.7944
 TTO  C2   C   CR16  0  -0.288  -2.2841  -0.0112  -2.1153
 TTO  C3   C   CR16  0  -0.236  -2.6761   0.0842  -3.4416
 TTO  C4   C   CR16  0  -0.240  -1.7244   0.2622  -4.4377
 TTO  C5   C   CR16  0  -0.234  -0.3774   0.3435  -4.1127
 TTO  C6   C   CR16  0  -0.252   0.0272   0.2515  -2.7886
 TTO  C7   C   CR6   0  -0.190  -0.7890   1.6161   0.9109
 TTO  C8   C   CR16  0  -0.281  -0.1443   1.8929   2.1152
 TTO  C9   C   CR16  0  -0.236  -0.4294   3.0742   2.7828
 TTO  C10  C   CR16  0  -0.240  -1.3450   3.9719   2.2489
 TTO  C11  C   CR16  0  -0.234  -1.9795   3.6933   1.0460
 TTO  C12  C   CR16  0  -0.254  -1.7052   2.5132   0.3702
 TTO  C13  C   CR6   0  -0.191  -1.3946  -1.4383   0.8292
 TTO  C14  C   CR16  0  -0.251  -1.9344  -1.2866   2.1025
 TTO  C15  C   CR16  0  -0.235  -2.6348  -2.3400   2.6726
 TTO  C16  C   CR16  0  -0.240  -2.7912  -3.5313   1.9772
 TTO  C17  C   CR16  0  -0.236  -2.2512  -3.6766   0.7058
 TTO  C18  C   CR16  0  -0.280  -1.5525  -2.6302   0.1240
 TTO  C19  C   CR6   0  -0.203   1.4456  -0.3530   0.1862
 TTO  C20  C   CR16  0  -0.409   2.3401   0.6894  -0.0769
 TTO  C21  C   CR6   0   0.283   3.6994   0.4643   0.0078
 TTO  C22  C   CR6   0   0.317   4.1776  -0.8107   0.3662
 TTO  C23  C   CR16  0  -0.332   3.2772  -1.8310   0.6305
 TTO  C24  C   CR16  0  -0.262   1.9107  -1.6106   0.5418
 TTO  O1   O   OH1   0  -0.632   4.6405   1.3960  -0.2281
 TTO  O2   O   OH1   0  -0.613   5.4879  -1.0601   0.4627
 TTO  HC2  H   HCR6  0   0.289  -3.0367  -0.1582  -1.3500
 TTO  HC3  H   HCR6  0   0.278  -3.7255   0.0162  -3.6943
 TTO  HC4  H   HCR6  0   0.277  -2.0336   0.3333  -5.4721
 TTO  HC5  H   HCR6  0   0.278   0.3637   0.4746  -4.8892
 TTO  HC6  H   HCR6  0   0.280   1.0820   0.3069  -2.5517
 TTO  HC8  H   HCR6  0   0.287   0.5789   1.2058   2.5378
 TTO  HC9  H   HCR6  0   0.278   0.0666   3.2935   3.7185
 TTO  H10  H   HCR6  0   0.278  -1.5616   4.8948   2.7704
 TTO  H11  H   HCR6  0   0.277  -2.6877   4.3951   0.6272
 TTO  H12  H   HCR6  0   0.280  -2.2013   2.3135  -0.5712
 TTO  H14  H   HCR6  0   0.280  -1.8285  -0.3612   2.6550
 TTO  H15  H   HCR6  0   0.277  -3.0606  -2.2245   3.6599
 TTO  H16  H   HCR6  0   0.278  -3.3405  -4.3484   2.4254
 TTO  H17  H   HCR6  0   0.278  -2.3756  -4.6037   0.1628
 TTO  H18  H   HCR6  0   0.287  -1.1451  -2.7553  -0.8720
 TTO  H20  H   HCR6  0   0.304   1.9882   1.6803  -0.3432
 TTO  H23  H   HCR6  0   0.285   3.6520  -2.8063   0.9121
 TTO  H24  H   HCR6  0   0.278   1.2339  -2.4261   0.7593
 TTO  HO1  H   HOH1  0   0.490   4.2501   2.2406  -0.4813
 TTO  HO2  H   HOH1  0   0.482   6.0089  -0.2775   0.2433

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
 TTO  AS   C1   single    1.901  0.020  1.901
 TTO  AS   C7   single    1.900  0.020  1.900
 TTO  AS   C13  single    1.899  0.020  1.899
 TTO  AS   C19  single    1.890  0.020  1.890
 TTO  C1   C2   aromatic  1.394  0.020  1.394
 TTO  C1   C6   aromatic  1.391  0.020  1.391
 TTO  C2   C3   aromatic  1.386  0.020  1.386
 TTO  C2   HC2  single    0.930  0.020  1.080
 TTO  C3   C4   aromatic  1.389  0.020  1.389
 TTO  C3   HC3  single    0.930  0.020  1.080
 TTO  C4   C5   aromatic  1.388  0.020  1.388
 TTO  C4   HC4  single    0.930  0.020  1.080
 TTO  C5   C6   aromatic  1.388  0.020  1.388
 TTO  C5   HC5  single    0.930  0.020  1.080
 TTO  C6   HC6  single    0.930  0.020  1.080
 TTO  C7   C8   aromatic  1.394  0.020  1.394
 TTO  C7   C12  aromatic  1.392  0.020  1.392
 TTO  C8   C9   aromatic  1.387  0.020  1.387
 TTO  C8   HC8  single    0.930  0.020  1.080
 TTO  C9   C10  aromatic  1.389  0.020  1.389
 TTO  C9   HC9  single    0.930  0.020  1.080
 TTO  C10  C11  aromatic  1.388  0.020  1.388
 TTO  C10  H10  single    0.930  0.020  1.080
 TTO  C11  C12  aromatic  1.387  0.020  1.387
 TTO  C11  H11  single    0.930  0.020  1.080
 TTO  C12  H12  single    0.930  0.020  1.080
 TTO  C13  C14  aromatic  1.391  0.020  1.391
 TTO  C13  C18  aromatic  1.394  0.020  1.394
 TTO  C14  C15  aromatic  1.388  0.020  1.388
 TTO  C14  H14  single    0.930  0.020  1.080
 TTO  C15  C16  aromatic  1.388  0.020  1.388
 TTO  C15  H15  single    0.930  0.020  1.080
 TTO  C16  C17  aromatic  1.389  0.020  1.389
 TTO  C16  H16  single    0.930  0.020  1.080
 TTO  C17  C18  aromatic  1.386  0.020  1.386
 TTO  C17  H17  single    0.930  0.020  1.080
 TTO  C18  H18  single    0.930  0.020  1.080
 TTO  C19  C20  aromatic  1.399  0.020  1.399
 TTO  C19  C24  aromatic  1.387  0.020  1.387
 TTO  C20  C21  aromatic  1.380  0.020  1.380
 TTO  C20  H20  single    0.930  0.020  1.080
 TTO  C21  C22  aromatic  1.408  0.020  1.408
 TTO  C21  O1   single    1.345  0.020  1.345
 TTO  C22  C23  aromatic  1.386  0.020  1.386
 TTO  C22  O2   single    1.337  0.020  1.337
 TTO  C23  C24  aromatic  1.387  0.020  1.387
 TTO  C23  H23  single    0.930  0.020  1.080
 TTO  C24  H24  single    0.930  0.020  1.080
 TTO  O1   HO1  single    0.850  0.020  0.980
 TTO  O2   HO2  single    0.850  0.020  0.980

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
 TTO  C19  AS   C13  110.22  3.000
 TTO  C19  AS   C7   107.95  3.000
 TTO  C13  AS   C7   110.13  3.000
 TTO  C19  AS   C1   110.95  3.000
 TTO  C13  AS   C1   107.55  3.000
 TTO  C7   AS   C1   110.05  3.000
 TTO  C6   C1   C2   120.79  3.000
 TTO  C6   C1   AS   120.27  3.000
 TTO  C2   C1   AS   118.94  3.000
 TTO  HC2  C2   C3   119.26  3.000
 TTO  HC2  C2   C1   121.38  3.000
 TTO  C3   C2   C1   119.36  3.000
 TTO  HC3  C3   C4   120.35  3.000
 TTO  HC3  C3   C2   119.57  3.000
 TTO  C4   C3   C2   120.08  3.000
 TTO  HC4  C4   C5   119.83  3.000
 TTO  HC4  C4   C3   119.88  3.000
 TTO  C5   C4   C3   120.29  3.000
 TTO  HC5  C5   C6   119.57  3.000
 TTO  HC5  C5   C4   120.27  3.000
 TTO  C6   C5   C4   120.17  3.000
 TTO  HC6  C6   C5   119.31  3.000
 TTO  HC6  C6   C1   121.38  3.000
 TTO  C5   C6   C1   119.31  3.000
 TTO  C12  C7   C8   120.81  3.000
 TTO  C12  C7   AS   120.56  3.000
 TTO  C8   C7   AS   118.63  3.000
 TTO  HC8  C8   C9   119.32  3.000
 TTO  HC8  C8   C7   121.32  3.000
 TTO  C9   C8   C7   119.35  3.000
 TTO  HC9  C9   C10  120.26  3.000
 TTO  HC9  C9   C8   119.67  3.000
 TTO  C10  C9   C8   120.07  3.000
 TTO  H10  C10  C11  119.82  3.000
 TTO  H10  C10  C9   119.87  3.000
 TTO  C11  C10  C9   120.31  3.000
 TTO  H11  C11  C12  119.53  3.000
 TTO  H11  C11  C10  120.30  3.000
 TTO  C12  C11  C10  120.16  3.000
 TTO  H12  C12  C11  119.33  3.000
 TTO  H12  C12  C7   121.37  3.000
 TTO  C11  C12  C7   119.30  3.000
 TTO  C18  C13  C14  120.82  3.000
 TTO  C18  C13  AS   118.85  3.000
 TTO  C14  C13  AS   120.33  3.000
 TTO  H14  C14  C15  119.25  3.000
 TTO  H14  C14  C13  121.47  3.000
 TTO  C15  C14  C13  119.28  3.000
 TTO  H15  C15  C16  120.31  3.000
 TTO  H15  C15  C14  119.52  3.000
 TTO  C16  C15  C14  120.17  3.000
 TTO  H16  C16  C17  119.84  3.000
 TTO  H16  C16  C15  119.86  3.000
 TTO  C17  C16  C15  120.30  3.000
 TTO  H17  C17  C18  119.62  3.000
 TTO  H17  C17  C16  120.30  3.000
 TTO  C18  C17  C16  120.08  3.000
 TTO  H18  C18  C17  119.22  3.000
 TTO  H18  C18  C13  121.42  3.000
 TTO  C17  C18  C13  119.36  3.000
 TTO  C24  C19  C20  120.63  3.000
 TTO  C24  C19  AS   120.50  3.000
 TTO  C20  C19  AS   118.87  3.000
 TTO  H20  C20  C21  118.91  3.000
 TTO  H20  C20  C19  121.31  3.000
 TTO  C21  C20  C19  119.78  3.000
 TTO  O1   C21  C22  115.74  3.000
 TTO  O1   C21  C20  124.42  3.000
 TTO  C22  C21  C20  119.85  3.000
 TTO  O2   C22  C23  119.04  3.000
 TTO  O2   C22  C21  121.33  3.000
 TTO  C23  C22  C21  119.63  3.000
 TTO  H23  C23  C24  120.08  3.000
 TTO  H23  C23  C22  119.21  3.000
 TTO  C24  C23  C22  120.72  3.000
 TTO  H24  C24  C23  118.93  3.000
 TTO  H24  C24  C19  121.68  3.000
 TTO  C23  C24  C19  119.39  3.000
 TTO  HO1  O1   C21  111.68  3.000
 TTO  HO2  O2   C22  111.18  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
 TTO  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 TTO  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 TTO  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 TTO  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 TTO  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 TTO  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 TTO  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 TTO  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 TTO  CONST_09  C11  C12  C7   C8      0.00   0.0  0
 TTO  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 TTO  CONST_11  C12  C7   C8   C9      0.00   0.0  0
 TTO  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 TTO  CONST_13  C16  C15  C14  C13     0.00   0.0  0
 TTO  CONST_14  C16  C17  C18  C13     0.00   0.0  0
 TTO  CONST_15  C17  C18  C13  C14     0.00   0.0  0
 TTO  CONST_16  C17  C16  C15  C14     0.00   0.0  0
 TTO  CONST_17  C18  C13  C14  C15     0.00   0.0  0
 TTO  CONST_18  C18  C17  C16  C15     0.00   0.0  0
 TTO  CONST_19  C22  C21  C20  C19     0.00   0.0  0
 TTO  CONST_20  C22  C23  C24  C19     0.00   0.0  0
 TTO  CONST_21  C23  C24  C19  C20     0.00   0.0  0
 TTO  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 TTO  CONST_23  C24  C19  C20  C21     0.00   0.0  0
 TTO  CONST_24  C24  C23  C22  C21     0.00   0.0  0
 TTO  CONST_25  C3   C2   C1   AS    180.00   0.0  0
 TTO  CONST_26  C5   C6   C1   AS    180.00   0.0  0
 TTO  CONST_27  C9   C8   C7   AS    180.00   0.0  0
 TTO  CONST_28  C11  C12  C7   AS    180.00   0.0  0
 TTO  CONST_29  C15  C14  C13  AS    180.00   0.0  0
 TTO  CONST_30  C17  C18  C13  AS    180.00   0.0  0
 TTO  CONST_31  C21  C20  C19  AS    180.00   0.0  0
 TTO  CONST_32  C23  C24  C19  AS    180.00   0.0  0
 TTO  CONST_33  O1   C21  C20  C19   180.00   0.0  0
 TTO  CONST_34  O2   C22  C21  C20   180.00   0.0  0
 TTO  CONST_35  O1   C21  C22  C23   180.00   0.0  0
 TTO  CONST_36  O2   C22  C23  C24   180.00   0.0  0
 TTO  CONST_37  HC3  C3   C2   C1    180.00   0.0  0
 TTO  CONST_38  HC5  C5   C6   C1    180.00   0.0  0
 TTO  CONST_39  HC6  C6   C1   C2    180.00   0.0  0
 TTO  CONST_40  HC4  C4   C3   C2    180.00   0.0  0
 TTO  CONST_41  HC2  C2   C3   C4    180.00   0.0  0
 TTO  CONST_42  HC9  C9   C8   C7    180.00   0.0  0
 TTO  CONST_43  H11  C11  C12  C7    180.00   0.0  0
 TTO  CONST_44  H12  C12  C7   C8    180.00   0.0  0
 TTO  CONST_45  H10  C10  C9   C8    180.00   0.0  0
 TTO  CONST_46  HC8  C8   C9   C10   180.00   0.0  0
 TTO  CONST_47  H15  C15  C14  C13   180.00   0.0  0
 TTO  CONST_48  H17  C17  C18  C13   180.00   0.0  0
 TTO  CONST_49  H18  C18  C13  C14   180.00   0.0  0
 TTO  CONST_50  H16  C16  C15  C14   180.00   0.0  0
 TTO  CONST_51  H14  C14  C15  C16   180.00   0.0  0
 TTO  CONST_52  H23  C23  C24  C19   180.00   0.0  0
 TTO  CONST_53  H24  C24  C19  C20   180.00   0.0  0
 TTO  CONST_54  H20  C20  C21  C22   180.00   0.0  0
 TTO  Var_01    C8   C7   AS   C1   -161.39  30.0  2
 TTO  Var_02    C14  C13  AS   C1   -138.25  30.0  2
 TTO  Var_03    C20  C19  AS   C1     74.52  30.0  2
 TTO  Var_04    C7   AS   C1   C2    -76.06  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
 TTO  plan-1  AS   0.020
 TTO  plan-1  C1   0.020
 TTO  plan-1  C2   0.020
 TTO  plan-1  C3   0.020
 TTO  plan-1  C4   0.020
 TTO  plan-1  C5   0.020
 TTO  plan-1  C6   0.020
 TTO  plan-1  HC2  0.020
 TTO  plan-1  HC3  0.020
 TTO  plan-1  HC4  0.020
 TTO  plan-1  HC5  0.020
 TTO  plan-1  HC6  0.020
 TTO  plan-2  AS   0.020
 TTO  plan-2  C7   0.020
 TTO  plan-2  C8   0.020
 TTO  plan-2  C9   0.020
 TTO  plan-2  C10  0.020
 TTO  plan-2  C11  0.020
 TTO  plan-2  C12  0.020
 TTO  plan-2  HC8  0.020
 TTO  plan-2  HC9  0.020
 TTO  plan-2  H10  0.020
 TTO  plan-2  H11  0.020
 TTO  plan-2  H12  0.020
 TTO  plan-3  AS   0.020
 TTO  plan-3  C13  0.020
 TTO  plan-3  C14  0.020
 TTO  plan-3  C15  0.020
 TTO  plan-3  C16  0.020
 TTO  plan-3  C17  0.020
 TTO  plan-3  C18  0.020
 TTO  plan-3  H14  0.020
 TTO  plan-3  H15  0.020
 TTO  plan-3  H16  0.020
 TTO  plan-3  H17  0.020
 TTO  plan-3  H18  0.020
 TTO  plan-4  AS   0.020
 TTO  plan-4  C19  0.020
 TTO  plan-4  C20  0.020
 TTO  plan-4  C21  0.020
 TTO  plan-4  C22  0.020
 TTO  plan-4  C23  0.020
 TTO  plan-4  C24  0.020
 TTO  plan-4  O1   0.020
 TTO  plan-4  O2   0.020
 TTO  plan-4  H20  0.020
 TTO  plan-4  H23  0.020
 TTO  plan-4  H24  0.020

