# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 19:55:01 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: oxo(phenyl)arsane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[As]c1ccccc1
#
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
 PA0  PA0  'oxo(phenyl)arsane        '  ligand  13  8  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PA0
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
 PA0  AS7  AS  AS    0   0.794  -1.4406   0.3686  -0.0439
 PA0  C1   C   CR6   0  -0.218   0.4682   0.0975  -0.0334
 PA0  C2   C   CR16  0  -0.265   1.2943   1.2233  -0.0199
 PA0  C3   C   CR16  0  -0.237   2.6743   1.0750  -0.0094
 PA0  C4   C   CR16  0  -0.246   3.2299  -0.1979  -0.0126
 PA0  C5   C   CR16  0  -0.233   2.4122  -1.3249  -0.0264
 PA0  C6   C   CR16  0  -0.252   1.0352  -1.1796  -0.0367
 PA0  O8   O   O     0  -0.683  -2.0540  -1.1304  -0.0588
 PA0  H2   H   HCR6  0   0.270   0.8677   2.2211  -0.0175
 PA0  H3   H   HCR6  0   0.267   3.3154   1.9465   0.0014
 PA0  H4   H   HCR6  0   0.271   4.3058  -0.3149  -0.0047
 PA0  H5   H   HCR6  0   0.266   2.8534  -2.3132  -0.0291
 PA0  H6   H   HCR6  0   0.267   0.3977  -2.0553  -0.0475

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
 PA0  AS7  O8   double    1.620  0.020  1.620
 PA0  C1   AS7  single    1.928  0.020  1.928
 PA0  C2   C1   aromatic  1.396  0.020  1.396
 PA0  C2   H2   single    0.930  0.020  1.080
 PA0  C3   C2   aromatic  1.388  0.020  1.388
 PA0  C3   H3   single    0.930  0.020  1.080
 PA0  C4   C3   aromatic  1.389  0.020  1.389
 PA0  C4   C5   aromatic  1.392  0.020  1.392
 PA0  C4   H4   single    0.930  0.020  1.080
 PA0  C5   C6   aromatic  1.385  0.020  1.385
 PA0  C5   H5   single    0.930  0.020  1.080
 PA0  C6   C1   aromatic  1.397  0.020  1.397
 PA0  C6   H6   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
 PA0  O8  AS7  C1   104.17  3.000
 PA0  C6  C1   C2   119.79  3.000
 PA0  C6  C1   AS7  122.03  3.000
 PA0  C2  C1   AS7  118.19  3.000
 PA0  H2  C2   C3   119.28  3.000
 PA0  C3  C2   C1   120.14  3.000
 PA0  H2  C2   C1   120.58  3.000
 PA0  H3  C3   C4   120.08  3.000
 PA0  C4  C3   C2   119.71  3.000
 PA0  H3  C3   C2   120.21  3.000
 PA0  H4  C4   C5   119.76  3.000
 PA0  H4  C4   C3   119.78  3.000
 PA0  C5  C4   C3   120.46  3.000
 PA0  H5  C5   C6   120.08  3.000
 PA0  H5  C5   C4   119.98  3.000
 PA0  C6  C5   C4   119.94  3.000
 PA0  H6  C6   C5   120.03  3.000
 PA0  H6  C6   C1   120.01  3.000
 PA0  C5  C6   C1   119.97  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
 PA0  CONST_01  C4  C3  C2  C1     0.00  0.0  0
 PA0  CONST_02  C4  C5  C6  C1     0.00  0.0  0
 PA0  CONST_03  C5  C6  C1  C2     0.00  0.0  0
 PA0  CONST_04  C5  C4  C3  C2     0.00  0.0  0
 PA0  CONST_05  C6  C1  C2  C3     0.00  0.0  0
 PA0  CONST_06  C6  C5  C4  C3     0.00  0.0  0
 PA0  CONST_07  C3  C2  C1  AS7  180.00  0.0  0
 PA0  CONST_08  C5  C6  C1  AS7  180.00  0.0  0
 PA0  CONST_09  H3  C3  C2  C1   180.00  0.0  0
 PA0  CONST_10  H5  C5  C6  C1   180.00  0.0  0
 PA0  CONST_11  H6  C6  C1  C2   180.00  0.0  0
 PA0  CONST_12  H4  C4  C3  C2   180.00  0.0  0
 PA0  CONST_13  H2  C2  C3  C4   180.00  0.0  0

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
 PA0  plan-1  AS7  0.020
 PA0  plan-1  C1   0.020
 PA0  plan-1  C2   0.020
 PA0  plan-1  C3   0.020
 PA0  plan-1  C4   0.020
 PA0  plan-1  C5   0.020
 PA0  plan-1  C6   0.020
 PA0  plan-1  H2   0.020
 PA0  plan-1  H3   0.020
 PA0  plan-1  H4   0.020
 PA0  plan-1  H5   0.020
 PA0  plan-1  H6   0.020
 PA0  plan-2  AS7  0.020
 PA0  plan-2  C1   0.020
 PA0  plan-2  O8   0.020

