# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:14:25 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: [2-(hydroxyamino)-2-oxoethyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)C[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
 PAH  PAH  '[2-(hydroxyamino)-2-oxoethyl]phosphonic acid'  ligand  13  9  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PAH
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
 PAH  C1   C  CH2    0  -0.843  -0.4150  -1.1183   0.0048
 PAH  C2   C  C      0   0.435  -0.4621  -0.6124   1.4008
 PAH  N3   N  NH1    0  -0.256   0.7796  -0.4434   1.9245
 PAH  O3   O  OH1    0  -0.540   0.9289   0.1739   3.1361
 PAH  O2   O  O      0  -0.565  -1.4814  -0.3271   2.0160
 PAH  O1P  O  O      0  -0.818   1.8040   0.2346  -0.6626
 PAH  O2P  O  OP    -1  -0.910   0.2229  -0.5187  -2.5488
 PAH  O3P  O  OP    -1  -0.979  -0.4433   1.4297  -0.9922
 PAH  P    P  P      0   1.138   0.3561   0.1410  -1.1769
 PAH  H11  H  HCH2   0   0.243   0.2191  -2.0074  -0.0661
 PAH  H12  H  HCH2   0   0.233  -1.4138  -1.4177  -0.3164
 PAH  HN3  H  HNH1   0   0.392   1.5382  -0.2894   1.2633
 PAH  HO3  H  HOH1   0   0.470   0.6746   1.0996   3.0200

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
 PAH  C1   C2   single  1.486  0.020  1.486
 PAH  C1   P    single  1.891  0.020  1.891
 PAH  C1   H11  single  0.970  0.020  1.090
 PAH  C1   H12  single  0.970  0.020  1.090
 PAH  C2   N3   single  1.358  0.020  1.358
 PAH  C2   O2   double  1.224  0.020  1.224
 PAH  N3   O3   single  1.368  0.020  1.368
 PAH  N3   HN3  single  0.890  0.020  1.040
 PAH  O3   HO3  single  0.850  0.020  0.980
 PAH  O1P  P    deloc   1.539  0.020  1.539
 PAH  O2P  P    deloc   1.528  0.020  1.528
 PAH  O3P  P    deloc   1.528  0.020  1.528

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
 PAH  H12  C1  H11  106.76  3.000
 PAH  H12  C1  P    111.84  3.000
 PAH  H11  C1  P    105.32  3.000
 PAH  H12  C1  C2   109.94  3.000
 PAH  H11  C1  C2   110.85  3.000
 PAH  P    C1  C2   111.92  3.000
 PAH  O2   C2  N3   122.58  3.000
 PAH  O2   C2  C1   125.31  3.000
 PAH  N3   C2  C1   112.07  3.000
 PAH  HN3  N3  O3   115.20  3.000
 PAH  HN3  N3  C2   116.72  3.000
 PAH  O3   N3  C2   119.83  3.000
 PAH  HO3  O3  N3   107.28  3.000
 PAH  O3P  P   O2P  115.28  3.000
 PAH  O3P  P   O1P  113.61  3.000
 PAH  O2P  P   O1P  114.09  3.000
 PAH  O3P  P   C1   105.83  3.000
 PAH  O2P  P   C1   103.76  3.000
 PAH  O1P  P   C1   102.43  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
 PAH  CONST_01  O3   N3  C2  C1  180.00   0.0  0
 PAH  CONST_02  O2   C2  N3  O3    0.00   0.0  0
 PAH  Var_01    O1P  P   C1  C2   64.84  30.0  3
 PAH  Var_02    P    C1  C2  N3  -65.61  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PAH  plan-1  C1   0.020
 PAH  plan-1  C2   0.020
 PAH  plan-1  N3   0.020
 PAH  plan-1  O3   0.020
 PAH  plan-1  O2   0.020
 PAH  plan-1  HN3  0.020

