# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 00:16:56 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: imidodiphosphoric acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)N[P](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
 2PN  2PN  'imidodiphosphoric acid   '  ligand  14  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2PN
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
 2PN  P1   P  P     0   1.336   1.4241   0.1898   0.1641
 2PN  O1   O  O     0  -0.728   1.3256  -0.2787   1.5590
 2PN  O2   O  OH1   0  -0.702   1.8191   1.7399   0.1521
 2PN  O3   O  OH1   0  -0.672   2.4361  -0.5463  -0.8268
 2PN  N1   N  NH1   0  -0.860   0.0056  -0.0170  -0.6928
 2PN  P2   P  P     0   1.376  -1.4965  -0.1757   0.0382
 2PN  O4   O  O     0  -0.708  -1.7774  -1.4203   0.7770
 2PN  O5   O  OH1   0  -0.698  -1.6211   1.0733   1.0283
 2PN  O6   O  OH1   0  -0.734  -2.4092   0.1144  -1.2411
 2PN  HO2  H  HOH1  0   0.479   1.9298   2.1440  -0.7188
 2PN  HO3  H  HOH1  0   0.527   3.3717  -0.4155  -0.6184
 2PN  HN1  H  HNH1  0   0.430   0.0430  -0.0557  -1.7048
 2PN  HO5  H  HOH1  0   0.493  -1.4802   1.9409   0.6262
 2PN  HO6  H  HOH1  0   0.461  -3.2819  -0.2995  -1.1989

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
 2PN  P1  O1   double  1.475  0.020  1.475
 2PN  P1  O2   single  1.600  0.020  1.600
 2PN  P1  O3   single  1.596  0.020  1.596
 2PN  P1  N1   single  1.670  0.020  1.670
 2PN  O2  HO2  single  0.850  0.020  0.980
 2PN  O3  HO3  single  0.850  0.020  0.980
 2PN  N1  P2   single  1.678  0.020  1.678
 2PN  N1  HN1  single  0.860  0.020  1.020
 2PN  P2  O4   double  1.474  0.020  1.474
 2PN  P2  O5   single  1.599  0.020  1.599
 2PN  P2  O6   single  1.598  0.020  1.598
 2PN  O5  HO5  single  0.850  0.020  0.980
 2PN  O6  HO6  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
 2PN  N1   P1  O3   99.37  3.000
 2PN  N1   P1  O2  109.01  3.000
 2PN  O3   P1  O2  106.60  3.000
 2PN  N1   P1  O1  112.90  3.000
 2PN  O3   P1  O1  118.88  3.000
 2PN  O2   P1  O1  109.36  3.000
 2PN  HO2  O2  P1  116.12  3.000
 2PN  HO3  O3  P1  114.65  3.000
 2PN  HN1  N1  P2  117.67  3.000
 2PN  HN1  N1  P1  119.06  3.000
 2PN  P2   N1  P1  123.27  3.000
 2PN  O6   P2  O5  108.03  3.000
 2PN  O6   P2  O4  116.46  3.000
 2PN  O5   P2  O4  109.53  3.000
 2PN  O6   P2  N1   98.36  3.000
 2PN  O5   P2  N1  105.40  3.000
 2PN  O4   P2  N1  117.95  3.000
 2PN  HO5  O5  P2  115.61  3.000
 2PN  HO6  O6  P2  113.76  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
 2PN  Var_01  O4  P2  N1  P1  -70.39  30.0  3
 2PN  Var_02  P2  N1  P1  O1   21.75  30.0  3

