# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 18:03:58 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: [(2S,3R,4R)-2,3,4,5,5-pentakis(oxidanyl)pentyl]arsonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(O)[C@H](O)[C@@H](O)[C@H](O)C[As](O)(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
 1KH  1KH  '[(2S,3R,4R)-2,3,4,5,5-pentakis(oxidanyl)pentyl]arsonic acid'  ligand  27  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1KH
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
 1KH  O5   O   OH1   0  -0.652   3.9810  -1.8012  -0.5231
 1KH  C4   C   CH1   0   0.243   4.0740  -0.5062  -0.0201
 1KH  O4   O   OH1   0  -0.674   5.0781   0.2439  -0.6394
 1KH  C3   C   CH1   0  -0.059   2.7752   0.2863  -0.2206
 1KH  O3   O   OH1   0  -0.673   2.9229   1.6019   0.2578
 1KH  C2   C   CH1   0   0.002   1.6046  -0.3524   0.5374
 1KH  O2   O   OH1   0  -0.674   1.6678  -0.0413   1.9098
 1KH  C1   C   CH1   0   0.018   0.2419   0.0373  -0.0490
 1KH  O1   O   OH1   0  -0.654  -0.0300   1.4143   0.0366
 1KH  C1P  C   CH2   0  -0.771  -0.8681  -0.7735   0.6199
 1KH  AS   AS  AS    0   1.437  -2.6011  -0.1322   0.0929
 1KH  O2P  O   O     0  -0.763  -3.2696   1.1166   0.8575
 1KH  O4P  O   O     0  -0.791  -2.5500   0.2266  -1.6086
 1KH  O3P  O   O     0  -0.786  -3.5323  -1.5999   0.2039
 1KH  H1   H   HOH1  0   0.450   3.7403  -1.7632  -1.4575
 1KH  H2   H   HOH1  0   0.467   5.9395  -0.0409  -0.3156
 1KH  H3   H   HCH1  0   0.231   2.5444   0.2819  -1.2985
 1KH  H4   H   HOH1  0   0.457   3.8211   1.8957   0.0654
 1KH  H5   H   HCH1  0   0.248   1.6886  -1.4387   0.4286
 1KH  H6   H   HOH1  0   0.451   2.1730   0.7778   1.9950
 1KH  H7   H   HCH1  0   0.254   0.2699  -0.2050  -1.1151
 1KH  H8   H   HOH1  0   0.445   0.1042   1.7010   0.9475
 1KH  H9   H   HCH2  0   0.303  -0.7953  -1.8351   0.3729
 1KH  H10  H   HCH2  0   0.302  -0.8186  -0.6822   1.7087
 1KH  H12  H   H     0   0.484  -2.2287  -0.5067  -2.1513
 1KH  H13  H   H     0   0.485  -4.4836  -1.4386   0.1288
 1KH  H14  H   HCH1  0   0.219   4.2781  -0.6236   1.0506

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
 1KH  O3   C3   single  1.408  0.020  1.408
 1KH  O4   C4   single  1.398  0.020  1.398
 1KH  C3   C4   single  1.535  0.020  1.535
 1KH  C3   C2   single  1.534  0.020  1.534
 1KH  O2   C2   single  1.409  0.020  1.409
 1KH  C4   O5   single  1.392  0.020  1.392
 1KH  C2   C1   single  1.534  0.020  1.534
 1KH  C1   O1   single  1.406  0.020  1.406
 1KH  C1   C1P  single  1.529  0.020  1.529
 1KH  O3P  AS   single  1.742  0.020  1.742
 1KH  C1P  AS   single  1.922  0.020  1.922
 1KH  AS   O2P  double  1.610  0.020  1.610
 1KH  AS   O4P  single  1.740  0.020  1.740
 1KH  O5   H1   single  0.850  0.020  0.980
 1KH  O4   H2   single  0.850  0.020  0.980
 1KH  C3   H3   single  0.970  0.020  1.090
 1KH  O3   H4   single  0.850  0.020  0.980
 1KH  C2   H5   single  0.970  0.020  1.090
 1KH  O2   H6   single  0.850  0.020  0.980
 1KH  C1   H7   single  0.970  0.020  1.090
 1KH  O1   H8   single  0.850  0.020  0.980
 1KH  C1P  H9   single  0.970  0.020  1.090
 1KH  C1P  H10  single  0.970  0.020  1.090
 1KH  O4P  H12  single  0.850  0.020  0.980
 1KH  O3P  H13  single  0.850  0.020  0.980
 1KH  C4   H14  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
 1KH  H1   O5   C4   109.25  3.000
 1KH  H14  C4   C3   109.91  3.000
 1KH  H14  C4   O4   110.88  3.000
 1KH  C3   C4   O4   105.84  3.000
 1KH  H14  C4   O5   105.41  3.000
 1KH  C3   C4   O5   112.12  3.000
 1KH  O4   C4   O5   112.77  3.000
 1KH  H2   O4   C4   109.55  3.000
 1KH  H3   C3   C2   108.77  3.000
 1KH  H3   C3   O3   110.98  3.000
 1KH  C2   C3   O3   107.54  3.000
 1KH  H3   C3   C4   107.63  3.000
 1KH  C2   C3   C4   111.49  3.000
 1KH  O3   C3   C4   110.45  3.000
 1KH  H4   O3   C3   108.34  3.000
 1KH  H5   C2   C1   106.39  3.000
 1KH  H5   C2   O2   108.20  3.000
 1KH  C1   C2   O2   110.87  3.000
 1KH  H5   C2   C3   107.79  3.000
 1KH  C1   C2   C3   112.54  3.000
 1KH  O2   C2   C3   110.81  3.000
 1KH  H6   O2   C2   107.25  3.000
 1KH  H7   C1   C1P  109.12  3.000
 1KH  H7   C1   O1   106.33  3.000
 1KH  C1P  C1   O1   110.63  3.000
 1KH  H7   C1   C2   107.07  3.000
 1KH  C1P  C1   C2   110.07  3.000
 1KH  O1   C1   C2   113.41  3.000
 1KH  H8   O1   C1   108.77  3.000
 1KH  H10  C1P  H9   107.65  3.000
 1KH  H10  C1P  AS   106.62  3.000
 1KH  H9   C1P  AS   108.81  3.000
 1KH  H10  C1P  C1   111.01  3.000
 1KH  H9   C1P  C1   111.60  3.000
 1KH  AS   C1P  C1   110.97  3.000
 1KH  O3P  AS   O4P  104.59  3.000
 1KH  O4P  AS   O2P  108.47  3.000
 1KH  O3P  AS   O2P  113.67  3.000
 1KH  O4P  AS   C1P  108.09  3.000
 1KH  O2P  AS   C1P  120.21  3.000
 1KH  O3P  AS   C1P  100.58  3.000
 1KH  H12  O4P  AS   113.71  3.000
 1KH  H13  O3P  AS   112.34  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
 1KH  Var_01  O3P  AS  C1P  C1  150.30  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1KH  chir_01  C3  O3  C4  C2   negativ
 1KH  chir_02  C2  O2  C3  C1   positiv
 1KH  chir_03  C1  O1  C2  C1P  negativ

