# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 09:19:11 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  10  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   1.167   1.5198  -0.0510  -0.0096
 2PN  O1   O  O      0  -0.939   1.7543  -1.3778   0.7250
 2PN  O2   O  OP    -1  -0.935   1.5146   1.1557   0.9395
 2PN  O3   O  OP    -1  -0.950   2.4740   0.1449  -1.2046
 2PN  N1   N  NH1    0  -0.985  -0.0315  -0.1794  -0.7894
 2PN  P2   P  P      0   1.163  -1.5787   0.1017  -0.0552
 2PN  O4   O  O      0  -0.932  -1.4802  -0.5106   1.3450
 2PN  O5   O  OP    -1  -0.941  -1.8492   1.6158  -0.0492
 2PN  O6   O  OP    -1  -0.948  -2.5702  -0.6407  -0.9729
 2PN  HN1  H  HNH1   0   0.299   0.0188   0.2274  -1.7153

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   deloc   1.535  0.020  1.535
 2PN  P1  O2   deloc   1.535  0.020  1.535
 2PN  P1  O3   deloc   1.542  0.020  1.542
 2PN  P1  N1   single  1.741  0.020  1.741
 2PN  N1  P2   single  1.736  0.020  1.736
 2PN  N1  HN1  single  0.890  0.020  1.040
 2PN  P2  O4   deloc   1.531  0.020  1.531
 2PN  P2  O5   deloc   1.538  0.020  1.538
 2PN  P2  O6   deloc   1.542  0.020  1.542

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  102.34  3.000
 2PN  N1   P1  O2  109.38  3.000
 2PN  O3   P1  O2  112.42  3.000
 2PN  N1   P1  O1  106.67  3.000
 2PN  O3   P1  O1  112.72  3.000
 2PN  O2   P1  O1  112.59  3.000
 2PN  HN1  N1  P2  111.47  3.000
 2PN  HN1  N1  P1  109.61  3.000
 2PN  P2   N1  P1  126.36  3.000
 2PN  O6   P2  O5  111.30  3.000
 2PN  O6   P2  O4  113.15  3.000
 2PN  O5   P2  O4  113.66  3.000
 2PN  O6   P2  N1  104.09  3.000
 2PN  O5   P2  N1  108.53  3.000
 2PN  O4   P2  N1  105.35  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  -40.06  30.0  3
 2PN  Var_02  P2  N1  P1  O1   82.83  30.0  3

