# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:48:53 2020
#   Inital geometry file: a 28 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[P](O)(O)=S
#
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
 9XN  9XN  'None                     '  ligand  9  5  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9XN
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
 9XN  O1  O  OH1   0  -0.724   0.8116   0.3922  -1.4734
 9XN  O4  O  OH1   0  -0.724   0.8876   0.9543   1.0651
 9XN  P2  P  P     0   1.140   0.1720   0.0402  -0.0449
 9XN  S3  S  S1    0  -0.569  -1.7484   0.2819  -0.1333
 9XN  N5  N  NH2   0  -0.927   0.8609  -1.4238   0.3301
 9XN  H1  H  HOH1  0   0.491   1.7624   0.2171  -1.5290
 9XN  H3  H  HNH2  0   0.410   0.7143  -1.7358   1.2817
 9XN  H4  H  HNH2  0   0.410   0.6318  -2.1696  -0.3147
 9XN  H5  H  HOH1  0   0.493   0.3628   1.7296   1.3036

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
 9XN  O4  P2  single  1.606  0.020  1.606
 9XN  O1  P2  single  1.604  0.020  1.604
 9XN  N5  P2  single  1.661  0.020  1.661
 9XN  P2  S3  double  1.938  0.020  1.938
 9XN  O1  H1  single  0.850  0.020  0.980
 9XN  N5  H3  single  0.890  0.020  1.040
 9XN  N5  H4  single  0.890  0.020  1.040
 9XN  O4  H5  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
 9XN  H1  O1  P2  113.75  3.000
 9XN  H5  O4  P2  112.67  3.000
 9XN  N5  P2  S3  122.10  3.000
 9XN  S3  P2  O4  113.71  3.000
 9XN  N5  P2  O4   99.26  3.000
 9XN  S3  P2  O1  109.09  3.000
 9XN  N5  P2  O1  103.25  3.000
 9XN  O4  P2  O1  108.24  3.000
 9XN  H4  N5  H3  109.81  3.000
 9XN  H4  N5  P2  114.32  3.000
 9XN  H3  N5  P2  115.08  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
 9XN  Var_01  H3  N5  P2  O1  169.03  30.0  3

