# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:10:36 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: tetraethylarsonium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[As+](CC)(CC)CC
#
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
 T1A  T1A  'tetraethylarsonium       '  ligand  29  9  .  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_T1A
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
 T1A  AS   AS  AS    1   1.008  232.1627  232.0133  25.7673
 T1A  C1   C   CH2   0  -0.675  231.7548  230.4813  24.6715
 T1A  C2   C   CH3   0  -0.683  231.6091  229.2041  25.4902
 T1A  C3   C   CH2   0  -0.676  230.7005  232.3131  26.9866
 T1A  C4   C   CH3   0  -0.683  229.4149  232.7104  26.2715
 T1A  C5   C   CH2   0  -0.675  232.3980  233.5730  24.6605
 T1A  C6   C   CH3   0  -0.683  232.6400  234.8351  25.4788
 T1A  C7   C   CH2   0  -0.675  233.7827  231.6775  26.7548
 T1A  C8   C   CH3   0  -0.683  234.9458  231.2808  25.8537
 T1A  H11  H   HCH2  0   0.298  230.8366  230.7084  24.1255
 T1A  H12  H   HCH2  0   0.298  232.5486  230.3908  23.9274
 T1A  H21  H   HCH3  0   0.271  231.3514  228.3802  24.8259
 T1A  H22  H   HCH3  0   0.244  232.5349  228.9340  25.9982
 T1A  H23  H   HCH3  0   0.246  230.8197  229.2800  26.2378
 T1A  H31  H   HCH2  0   0.297  230.5684  231.3913  27.5568
 T1A  H32  H   HCH2  0   0.299  231.0110  233.0798  27.6989
 T1A  H41  H   HCH3  0   0.271  228.6142  232.8082  27.0034
 T1A  H42  H   HCH3  0   0.245  229.5067  233.6698  25.7623
 T1A  H43  H   HCH3  0   0.245  229.0972  231.9667  25.5406
 T1A  H51  H   HCH2  0   0.299  233.2314  233.3744  23.9833
 T1A  H52  H   HCH2  0   0.297  231.5053  233.6656  24.0387
 T1A  H61  H   HCH3  0   0.271  232.7471  235.6843  24.8049
 T1A  H62  H   HCH3  0   0.243  231.8117  235.0568  26.1519
 T1A  H63  H   HCH3  0   0.246  233.5529  234.7735  26.0712
 T1A  H71  H   HCH2  0   0.297  234.0087  232.5859  27.3171
 T1A  H72  H   HCH2  0   0.299  233.5671  230.8983  27.4887
 T1A  H81  H   HCH3  0   0.271  235.8441  231.1647  26.4588
 T1A  H82  H   HCH3  0   0.245  234.7687  230.3315  25.3484
 T1A  H83  H   HCH3  0   0.245  235.1611  232.0337  25.0957

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
 T1A  AS  C1   single  1.927  0.020  1.927
 T1A  AS  C3   single  1.927  0.020  1.927
 T1A  AS  C5   single  1.927  0.020  1.927
 T1A  AS  C7   single  1.927  0.020  1.927
 T1A  C1  C2   single  1.524  0.020  1.524
 T1A  C1  H11  single  0.970  0.020  1.090
 T1A  C1  H12  single  0.970  0.020  1.090
 T1A  C2  H21  single  0.970  0.020  1.090
 T1A  C2  H22  single  0.970  0.020  1.090
 T1A  C2  H23  single  0.970  0.020  1.090
 T1A  C3  C4   single  1.524  0.020  1.524
 T1A  C3  H31  single  0.970  0.020  1.090
 T1A  C3  H32  single  0.970  0.020  1.090
 T1A  C4  H41  single  0.970  0.020  1.090
 T1A  C4  H42  single  0.970  0.020  1.090
 T1A  C4  H43  single  0.970  0.020  1.090
 T1A  C5  C6   single  1.524  0.020  1.524
 T1A  C5  H51  single  0.970  0.020  1.090
 T1A  C5  H52  single  0.970  0.020  1.090
 T1A  C6  H61  single  0.970  0.020  1.090
 T1A  C6  H62  single  0.970  0.020  1.090
 T1A  C6  H63  single  0.970  0.020  1.090
 T1A  C7  C8   single  1.524  0.020  1.524
 T1A  C7  H71  single  0.970  0.020  1.090
 T1A  C7  H72  single  0.970  0.020  1.090
 T1A  C8  H81  single  0.970  0.020  1.090
 T1A  C8  H82  single  0.970  0.020  1.090
 T1A  C8  H83  single  0.970  0.020  1.090

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
 T1A  C7   AS  C5   109.44  3.000
 T1A  C7   AS  C3   109.92  3.000
 T1A  C5   AS  C3   109.28  3.000
 T1A  C7   AS  C1   109.32  3.000
 T1A  C5   AS  C1   110.04  3.000
 T1A  C3   AS  C1   108.83  3.000
 T1A  H12  C1  H11  106.72  3.000
 T1A  H12  C1  C2   111.48  3.000
 T1A  H11  C1  C2   111.25  3.000
 T1A  H12  C1  AS   107.43  3.000
 T1A  H11  C1  AS   107.27  3.000
 T1A  C2   C1  AS   112.39  3.000
 T1A  H23  C2  H22  108.23  3.000
 T1A  H23  C2  H21  107.43  3.000
 T1A  H22  C2  H21  107.32  3.000
 T1A  H23  C2  C1   112.29  3.000
 T1A  H22  C2  C1   112.14  3.000
 T1A  H21  C2  C1   109.20  3.000
 T1A  H32  C3  H31  106.65  3.000
 T1A  H32  C3  C4   111.29  3.000
 T1A  H31  C3  C4   111.29  3.000
 T1A  H32  C3  AS   107.83  3.000
 T1A  H31  C3  AS   106.91  3.000
 T1A  C4   C3  AS   112.57  3.000
 T1A  H43  C4  H42  108.17  3.000
 T1A  H43  C4  H41  107.31  3.000
 T1A  H42  C4  H41  107.26  3.000
 T1A  H43  C4  C3   112.50  3.000
 T1A  H42  C4  C3   112.19  3.000
 T1A  H41  C4  C3   109.16  3.000
 T1A  H52  C5  H51  106.63  3.000
 T1A  H52  C5  C6   111.43  3.000
 T1A  H51  C5  C6   111.25  3.000
 T1A  H52  C5  AS   107.21  3.000
 T1A  H51  C5  AS   107.59  3.000
 T1A  C6   C5  AS   112.43  3.000
 T1A  H63  C6  H62  108.20  3.000
 T1A  H63  C6  H61  107.34  3.000
 T1A  H62  C6  H61  107.35  3.000
 T1A  H63  C6  C5   112.21  3.000
 T1A  H62  C6  C5   112.29  3.000
 T1A  H61  C6  C5   109.22  3.000
 T1A  H72  C7  H71  106.76  3.000
 T1A  H72  C7  C8   111.25  3.000
 T1A  H71  C7  C8   111.29  3.000
 T1A  H72  C7  AS   107.63  3.000
 T1A  H71  C7  AS   107.03  3.000
 T1A  C8   C7  AS   112.59  3.000
 T1A  H83  C8  H82  108.14  3.000
 T1A  H83  C8  H81  107.28  3.000
 T1A  H82  C8  H81  107.38  3.000
 T1A  H83  C8  C7   112.47  3.000
 T1A  H82  C8  C7   112.14  3.000
 T1A  H81  C8  C7   109.19  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
 T1A  Var_01  C4   C3  AS  C1   -65.53  30.0  3
 T1A  Var_02  C6   C5  AS  C1   176.53  30.0  3
 T1A  Var_03  C8   C7  AS  C1    54.28  30.0  3
 T1A  Var_04  C3   AS  C1  C2   -62.44  30.0  2
 T1A  Var_05  H21  C2  C1  AS   178.37  30.0  3
 T1A  Var_06  H41  C4  C3  AS   176.70  30.0  3
 T1A  Var_07  H61  C6  C5  AS  -178.96  30.0  3
 T1A  Var_08  H81  C8  C7  AS   176.54  30.0  3

