# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 19:29:29 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  15  9  .  2021-08-20  2021-08-20  
;
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  -0.884  -0.1896  -1.0926  -0.0020
 PAH  C2    C  C     0   0.492  -0.3760  -0.3953   1.3297
 PAH  N3    N  NH1   0  -0.350   0.7746  -0.2604   2.0154
 PAH  O3    O  OH1   0  -0.541   0.8039   0.5395   3.1166
 PAH  O2    O  O     0  -0.453  -1.4574  -0.0109   1.7270
 PAH  O1P   O  O     0  -0.704   1.4265   0.8853  -1.0785
 PAH  O2P   O  OH1   0  -0.738   0.0881  -0.7885  -2.6003
 PAH  O3P   O  OH1   0  -0.740  -1.0668   1.1426  -1.3269
 PAH  P     P  P     0   1.372   0.1732   0.1263  -1.2886
 PAH  H11   H  HCH2  0   0.325   0.6358  -1.8074   0.0225
 PAH  H12   H  HCH2  0   0.332  -1.1012  -1.6403  -0.2437
 PAH  HN3   H  HNH1  0   0.417   1.6739  -0.4056   1.5772
 PAH  HO3   H  HOH1  0   0.480   0.7769  -0.0537   3.8782
 PAH  HOP2  H  HOH1  0   0.499   0.3568  -0.3432  -3.4165
 PAH  HOP3  H  HOH1  0   0.493  -1.9373   0.7430  -1.4550

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  1.515  0.020  1.515
 PAH  C1   P     single  1.809  0.020  1.809
 PAH  C1   H11   single  0.970  0.020  1.090
 PAH  C1   H12   single  0.970  0.020  1.090
 PAH  C2   N3    single  1.346  0.020  1.346
 PAH  C2   O2    double  1.215  0.020  1.215
 PAH  N3   O3    single  1.361  0.020  1.361
 PAH  N3   HN3   single  0.890  0.020  1.040
 PAH  O3   HO3   single  0.850  0.020  0.980
 PAH  O1P  P     double  1.480  0.020  1.480
 PAH  O2P  P     single  1.601  0.020  1.601
 PAH  O2P  HOP2  single  0.850  0.020  0.980
 PAH  O3P  P     single  1.604  0.020  1.604
 PAH  O3P  HOP3  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
 PAH  H12   C1   H11  107.94  3.000
 PAH  H12   C1   P    110.38  3.000
 PAH  H11   C1   P    107.78  3.000
 PAH  H12   C1   C2   108.86  3.000
 PAH  H11   C1   C2   112.00  3.000
 PAH  P     C1   C2   109.86  3.000
 PAH  O2    C2   N3   124.24  3.000
 PAH  O2    C2   C1   122.88  3.000
 PAH  N3    C2   C1   112.88  3.000
 PAH  HN3   N3   O3   114.58  3.000
 PAH  HN3   N3   C2   121.67  3.000
 PAH  O3    N3   C2   119.30  3.000
 PAH  HO3   O3   N3   106.04  3.000
 PAH  HOP2  O2P  P    114.40  3.000
 PAH  HOP3  O3P  P    115.96  3.000
 PAH  O3P   P    O2P  107.54  3.000
 PAH  O3P   P    O1P  109.46  3.000
 PAH  O2P   P    O1P  117.01  3.000
 PAH  O3P   P    C1   106.79  3.000
 PAH  O2P   P    C1   100.78  3.000
 PAH  O1P   P    C1   114.47  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  CONST_03  HN3  N3  C2  C1    0.00   0.0  0
 PAH  Var_01    O1P  P   C1  C2   62.33  30.0  3
 PAH  Var_02    P    C1  C2  N3  -89.42  30.0  1

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

