# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:14:16 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P]1(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O1
#
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
 P0J  P0J  2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone  ligand  20  16  .  2021-08-19  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P0J
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
 P0J  O    O  O2    0  -0.689   1.5953  -0.0397   0.6180
 P0J  O01  O  O2    0  -0.692   0.0164   1.4475  -0.6442
 P0J  O02  O  OH1   0  -0.721  -1.6951  -1.5377  -1.2649
 P0J  O03  O  O     0  -0.638  -1.7386   2.5678   0.9572
 P0J  O04  O  O     0  -0.633  -2.4779  -2.2876   1.1331
 P0J  O1   O  OH1   0  -0.724   1.2786  -1.1732  -1.5438
 P0J  O2   O  O2    0  -0.675  -0.0319  -1.9391   0.5139
 P0J  O3   O  O     0  -0.630   2.4396  -2.4643   0.4415
 P0J  O3A  O  OH1   0  -0.703  -2.2881   1.3866  -1.3272
 P0J  O4   O  O2    0  -0.696  -1.5501   0.0528   0.7349
 P0J  O5   O  O     0  -0.638   1.5455   2.4320   1.2270
 P0J  O6   O  OH1   0  -0.702   2.4437   1.5742  -1.0922
 P0J  P01  P  P     0   1.512  -1.5625  -1.5047   0.3041
 P0J  P02  P  P     0   1.519   1.4467   1.4846   0.1178
 P0J  P1   P  P     0   1.516   1.4314  -1.5097  -0.0141
 P0J  P2   P  P     0   1.503  -1.4613   1.4924   0.0060
 P0J  H1   H  HOH1  0   0.520  -2.5972  -1.6151  -1.6095
 P0J  H2   H  HOH1  0   0.524   1.3837  -1.9147  -2.1590
 P0J  H3   H  HOH1  0   0.523  -3.1994   1.7106  -1.2665
 P0J  H4   H  HOH1  0   0.524   2.9296   2.4105  -1.1548

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
 P0J  O3   P1   double  1.461  0.020  1.461
 P0J  O04  P01  double  1.462  0.020  1.462
 P0J  O5   P02  double  1.462  0.020  1.462
 P0J  O    P1   single  1.608  0.020  1.608
 P0J  O    P02  single  1.611  0.020  1.611
 P0J  P1   O2   single  1.614  0.020  1.614
 P0J  P1   O1   single  1.574  0.020  1.574
 P0J  P02  O6   single  1.570  0.020  1.570
 P0J  P02  O01  single  1.621  0.020  1.621
 P0J  P01  O2   single  1.605  0.020  1.605
 P0J  P01  O4   single  1.616  0.020  1.616
 P0J  P01  O02  single  1.575  0.020  1.575
 P0J  O4   P2   single  1.616  0.020  1.616
 P0J  O01  P2   single  1.615  0.020  1.615
 P0J  O03  P2   double  1.462  0.020  1.462
 P0J  P2   O3A  single  1.572  0.020  1.572
 P0J  O02  H1   single  0.850  0.020  0.980
 P0J  O1   H2   single  0.850  0.020  0.980
 P0J  O3A  H3   single  0.850  0.020  0.980
 P0J  O6   H4   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
 P0J  P1   O    P02  137.16  3.000
 P0J  P2   O01  P02  128.13  3.000
 P0J  H1   O02  P01  115.74  3.000
 P0J  H2   O1   P1   116.29  3.000
 P0J  P1   O2   P01  138.59  3.000
 P0J  H3   O3A  P2   114.77  3.000
 P0J  P2   O4   P01  137.62  3.000
 P0J  H4   O6   P02  114.66  3.000
 P0J  O4   P01  O2   102.63  3.000
 P0J  O4   P01  O04  111.70  3.000
 P0J  O2   P01  O04  112.21  3.000
 P0J  O4   P01  O02  106.64  3.000
 P0J  O2   P01  O02  101.82  3.000
 P0J  O04  P01  O02  120.06  3.000
 P0J  O6   P02  O5   120.31  3.000
 P0J  O6   P02  O01  101.50  3.000
 P0J  O5   P02  O01  115.53  3.000
 P0J  O01  P02  O    101.87  3.000
 P0J  O6   P02  O    103.57  3.000
 P0J  O5   P02  O    111.79  3.000
 P0J  O3   P1   O2   110.48  3.000
 P0J  O2   P1   O1   106.67  3.000
 P0J  O3   P1   O1   120.64  3.000
 P0J  O1   P1   O    101.33  3.000
 P0J  O2   P1   O    101.94  3.000
 P0J  O3   P1   O    113.84  3.000
 P0J  O4   P2   O3A  107.07  3.000
 P0J  O3A  P2   O03  120.09  3.000
 P0J  O4   P2   O03  110.57  3.000
 P0J  O3A  P2   O01   97.92  3.000
 P0J  O03  P2   O01  117.12  3.000
 P0J  O4   P2   O01  101.95  3.000

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
 P0J  chir_01  P01  O2   O4   O02  both
 P0J  chir_02  P02  O    O6   O01  both
 P0J  chir_03  P1   O    O2   O1   both
 P0J  chir_04  P2   O01  O03  O3A  both

