# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 15:39:52 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 4-arsanyl-2-nitrophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc([AsH2])cc1[N+]([O-])=O
#
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
 RXO  RXO  '4-arsanyl-2-nitrophenol  '  ligand  17  11  .  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_RXO
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
 RXO  AS  AS  AS     0   0.016   2.7474   0.5188  -0.0127
 RXO  C1  C   CR6    0  -0.160   0.9561  -0.2412   0.0482
 RXO  C2  C   CR16   0  -0.330  -0.1251   0.6117   0.0312
 RXO  C6  C   CR16   0  -0.247   0.7062  -1.6217   0.1038
 RXO  C5  C   CR16   0  -0.332  -0.5735  -2.1213   0.1427
 RXO  C4  C   CR6    0   0.361  -1.6840  -1.2678   0.1310
 RXO  O3  O   OH1    0  -0.597  -2.8804  -1.8304   0.1733
 RXO  C3  C   CR6    0   0.180  -1.4325   0.1154   0.0747
 RXO  N1  N   N      1   0.365  -2.5150   1.0590   0.0587
 RXO  O2  O   O     -1  -0.365  -2.2711   2.2374   0.0084
 RXO  O1  O   O      0  -0.427  -3.6591   0.6258   0.0977
 RXO  H1  H   H      0   0.091   3.2558  -0.1423   1.2411
 RXO  H2  H   H      0   0.087   3.3412  -0.5439  -0.8966
 RXO  H3  H   HCR6   0   0.301   0.0212   1.6825  -0.0162
 RXO  H4  H   HCR6   0   0.282   1.5309  -2.3227   0.1164
 RXO  H5  H   HCR6   0   0.290  -0.7445  -3.1893   0.1836
 RXO  H6  H   HOH1   0   0.485  -3.5621  -1.1332   0.1590

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
 RXO  C5  C6  aromatic  1.374  0.020  1.374
 RXO  C5  C4  aromatic  1.401  0.020  1.401
 RXO  C6  C1  aromatic  1.404  0.020  1.404
 RXO  O3  C4  single    1.323  0.020  1.323
 RXO  C4  C3  aromatic  1.407  0.020  1.407
 RXO  C1  AS  single    1.947  0.020  1.947
 RXO  C1  C2  aromatic  1.377  0.020  1.377
 RXO  O1  N1  double    1.224  0.020  1.224
 RXO  C3  C2  aromatic  1.399  0.020  1.399
 RXO  C3  N1  single    1.436  0.020  1.436
 RXO  N1  O2  single    1.204  0.020  1.204
 RXO  AS  H1  single    1.502  0.020  1.000
 RXO  AS  H2  single    1.502  0.020  1.000
 RXO  C2  H3  single    0.929  0.020  1.085
 RXO  C6  H4  single    0.929  0.020  1.085
 RXO  C5  H5  single    0.929  0.020  1.085
 RXO  O3  H6  single    0.832  0.020  0.971

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
 RXO  H2  AS  H1   92.63  3.000
 RXO  H2  AS  C1   96.07  3.000
 RXO  H1  AS  C1   96.50  3.000
 RXO  C6  C1  C2  118.02  3.000
 RXO  C2  C1  AS  118.70  3.000
 RXO  C6  C1  AS  123.29  3.000
 RXO  H3  C2  C3  118.61  3.000
 RXO  H3  C2  C1  120.49  3.000
 RXO  C3  C2  C1  120.90  3.000
 RXO  H4  C6  C5  118.27  3.000
 RXO  H4  C6  C1  120.10  3.000
 RXO  C5  C6  C1  121.62  3.000
 RXO  H5  C5  C4  118.45  3.000
 RXO  H5  C5  C6  120.46  3.000
 RXO  C4  C5  C6  121.09  3.000
 RXO  C3  C4  O3  125.53  3.000
 RXO  C3  C4  C5  117.24  3.000
 RXO  O3  C4  C5  117.23  3.000
 RXO  H6  O3  C4  109.13  3.000
 RXO  N1  C3  C4  120.78  3.000
 RXO  N1  C3  C2  118.09  3.000
 RXO  C4  C3  C2  121.13  3.000
 RXO  O1  N1  O2  122.47  3.000
 RXO  O2  N1  C3  119.39  3.000
 RXO  O1  N1  C3  118.14  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
 RXO  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 RXO  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 RXO  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 RXO  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 RXO  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 RXO  CONST_06  C3  C2  C1  C6    0.00   0.0  0
 RXO  CONST_07  C5  C6  C1  AS  180.00   0.0  0
 RXO  CONST_08  C3  C2  C1  AS  180.00   0.0  0
 RXO  CONST_09  N1  C3  C2  C1  180.00   0.0  0
 RXO  CONST_10  O3  C4  C3  C2  180.00   0.0  0
 RXO  CONST_11  O3  C4  C5  C6  180.00   0.0  0
 RXO  CONST_12  N1  C3  C4  C5  180.00   0.0  0
 RXO  CONST_13  H5  C5  C6  C1  180.00   0.0  0
 RXO  CONST_14  H4  C6  C1  C2  180.00   0.0  0
 RXO  CONST_15  H3  C2  C1  C6  180.00   0.0  0
 RXO  CONST_16  O1  N1  C3  C2  180.00   0.0  0
 RXO  CONST_17  O2  N1  C3  C2    0.00   0.0  0
 RXO  CONST_18  O1  N1  C3  C4    0.00   0.0  0
 RXO  CONST_19  O2  N1  C3  C4  180.00   0.0  0
 RXO  Var_01    H1  AS  C1  C2  124.43  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
 RXO  plan-1  AS  0.020
 RXO  plan-1  C1  0.020
 RXO  plan-1  C2  0.020
 RXO  plan-1  C6  0.020
 RXO  plan-1  C5  0.020
 RXO  plan-1  C4  0.020
 RXO  plan-1  O3  0.020
 RXO  plan-1  C3  0.020
 RXO  plan-1  N1  0.020
 RXO  plan-1  H3  0.020
 RXO  plan-1  H4  0.020
 RXO  plan-1  H5  0.020
 RXO  plan-2  C3  0.020
 RXO  plan-2  N1  0.020
 RXO  plan-2  O2  0.020
 RXO  plan-2  O1  0.020

