# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 22:28:33 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: phosphorodiamidic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[P](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
 2PA  2PA  'phosphorodiamidic acid   '  ligand  10  5  .  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_2PA
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
 2PA  N4    N  NH2   0  -0.957   1.0419  -0.4180   1.1241
 2PA  N5    N  NH2   0  -0.967   0.3320  -0.7507  -1.3159
 2PA  O1    O  O     0  -0.736   0.0171   1.6688  -0.0474
 2PA  P2    P  P     0   1.340  -0.0286   0.1839   0.0126
 2PA  O3    O  OH1   0  -0.757  -1.5562  -0.2473   0.3243
 2PA  HN41  H  HNH2  0   0.398   1.0515  -1.4136   1.2915
 2PA  HN42  H  HNH2  0   0.400   1.1350   0.1058   1.9821
 2PA  HN51  H  HNH2  0   0.399  -0.2936  -0.6562  -2.1045
 2PA  HN52  H  HNH2  0   0.400   1.2945  -0.7177  -1.6224
 2PA  HO31  H  HOH1  0   0.480  -1.7087  -1.2001   0.3319

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
 2PA  N4  P2    single  1.656  0.020  1.656
 2PA  N4  HN41  single  0.890  0.020  1.040
 2PA  N4  HN42  single  0.890  0.020  1.040
 2PA  N5  P2    single  1.664  0.020  1.664
 2PA  N5  HN51  single  0.890  0.020  1.040
 2PA  N5  HN52  single  0.890  0.020  1.040
 2PA  O1  P2    double  1.487  0.020  1.487
 2PA  P2  O3    single  1.618  0.020  1.618
 2PA  O3  HO31  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
 2PA  HN42  N4  HN41  111.71  3.000
 2PA  HN42  N4  P2    116.19  3.000
 2PA  HN41  N4  P2    118.41  3.000
 2PA  HN52  N5  HN51  110.47  3.000
 2PA  HN52  N5  P2    115.48  3.000
 2PA  HN51  N5  P2    115.86  3.000
 2PA  O3    P2  O1    107.64  3.000
 2PA  O3    P2  N5    102.05  3.000
 2PA  O1    P2  N5    121.47  3.000
 2PA  O3    P2  N4    112.59  3.000
 2PA  O1    P2  N4    111.72  3.000
 2PA  N5    P2  N4    101.05  3.000
 2PA  HO31  O3  P2    114.45  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
 2PA  Var_01  HN51  N5  P2  N4  171.58  30.0  3
 2PA  Var_02  HN41  N4  P2  N5  -53.40  30.0  3

