# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:48:12 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: (2-amino-2-oxoethyl)phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=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
 PCT  PCT  '(2-amino-2-oxoethyl)phosphonic acid'  ligand  12  8  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PCT
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
 PCT  P     P  P      0   1.177   0.2602   0.0780  -0.9421
 PCT  O1P   O  O      0  -0.881   1.6381   0.6888  -0.5974
 PCT  O2P   O  OP    -1  -0.887   0.2791  -0.8066  -2.1873
 PCT  O3P   O  OP    -1  -0.889  -0.8878   1.0837  -0.8820
 PCT  C1P   C  CH2    0  -0.846  -0.0461  -1.1070   0.4886
 PCT  C1    C  C      0   0.463  -0.1101  -0.4147   1.8205
 PCT  O1    O  O      0  -0.527  -1.0383  -0.5562   2.6149
 PCT  N1    N  NH2    0  -0.820   0.9608   0.3639   2.0791
 PCT  H1P1  H  HCH2   0   0.232   0.7789  -1.8265   0.5060
 PCT  H1P2  H  HCH2   0   0.219  -0.9664  -1.6746   0.3395
 PCT  HN11  H  HNH2   0   0.369   0.9352   0.9705   2.8827
 PCT  HN12  H  HNH2   0   0.391   1.5057   0.6494   1.2588

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
 PCT  P    O1P   deloc   1.546  0.020  1.546
 PCT  P    O2P   deloc   1.528  0.020  1.528
 PCT  P    O3P   deloc   1.527  0.020  1.527
 PCT  P    C1P   single  1.883  0.020  1.883
 PCT  C1P  C1    single  1.502  0.020  1.502
 PCT  C1P  H1P1  single  0.970  0.020  1.090
 PCT  C1P  H1P2  single  0.970  0.020  1.090
 PCT  C1   O1    double  1.230  0.020  1.230
 PCT  C1   N1    single  1.349  0.020  1.349
 PCT  N1   HN11  single  0.890  0.020  1.040
 PCT  N1   HN12  single  0.890  0.020  1.040

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
 PCT  C1P   P    O3P   105.20  3.000
 PCT  C1P   P    O2P   104.89  3.000
 PCT  O3P   P    O2P   115.00  3.000
 PCT  C1P   P    O1P   102.96  3.000
 PCT  O3P   P    O1P   113.64  3.000
 PCT  O2P   P    O1P   113.55  3.000
 PCT  H1P2  C1P  H1P1  107.20  3.000
 PCT  H1P2  C1P  C1    108.95  3.000
 PCT  H1P1  C1P  C1    108.72  3.000
 PCT  H1P2  C1P  P     111.14  3.000
 PCT  H1P1  C1P  P     107.65  3.000
 PCT  C1    C1P  P     112.99  3.000
 PCT  N1    C1   O1    122.80  3.000
 PCT  N1    C1   C1P   113.70  3.000
 PCT  O1    C1   C1P   123.49  3.000
 PCT  HN12  N1   HN11  118.95  3.000
 PCT  HN12  N1   C1    115.42  3.000
 PCT  HN11  N1   C1    118.71  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
 PCT  CONST_01  HN11  N1   C1   C1P  180.00   0.0  0
 PCT  Var_01    O1    C1   C1P  P    127.79  30.0  3
 PCT  Var_02    C1    C1P  P    O1P   61.42  30.0  3

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
 PCT  plan-1  C1P   0.020
 PCT  plan-1  C1    0.020
 PCT  plan-1  O1    0.020
 PCT  plan-1  N1    0.020
 PCT  plan-1  HN11  0.020
 PCT  plan-1  HN12  0.020

