# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:35:18 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: [(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)[C@@H](F)[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
 FSG  FSG  '[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]phosphonic acid'  ligand  13  10  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FSG
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
 FSG  O1P  O  O      0  -0.869   0.9733  -0.9826   1.0632
 FSG  P    P  P      0   1.158   1.0395  -0.4904  -0.3754
 FSG  O3P  O  OP    -1  -0.866   2.4004  -0.0070  -0.8519
 FSG  O2P  O  OP    -1  -0.867   0.3058  -1.3990  -1.3917
 FSG  C1   C  CH1    0  -0.200  -0.0759   1.0336  -0.4118
 FSG  F    F  F      0  -0.390   0.4014   2.0088   0.4640
 FSG  C2   C  C      0   0.411  -1.5064   0.7267  -0.0207
 FSG  O2   O  O      0  -0.496  -2.1200   1.3329   0.8431
 FSG  N3   N  NH1    0  -0.404  -2.0115  -0.2800  -0.7612
 FSG  O3   O  OH1    0  -0.568  -3.2791  -0.7324  -0.4987
 FSG  H1   H  HCH1   0   0.220  -0.0734   1.4664  -1.4190
 FSG  HN3  H  HNH1   0   0.408  -1.3172  -0.9473  -1.1675
 FSG  HO3  H  HOH1   0   0.463  -3.2392  -1.2270   0.3309

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
 FSG  O1P  P    deloc   1.522  0.020  1.522
 FSG  P    O3P  deloc   1.521  0.020  1.521
 FSG  P    O2P  deloc   1.548  0.020  1.548
 FSG  P    C1   single  1.889  0.020  1.889
 FSG  C1   F    single  1.395  0.020  1.395
 FSG  C1   C2   single  1.514  0.020  1.514
 FSG  C1   H1   single  0.970  0.020  1.090
 FSG  C2   O2   double  1.221  0.020  1.221
 FSG  C2   N3   single  1.348  0.020  1.348
 FSG  N3   O3   single  1.371  0.020  1.371
 FSG  N3   HN3  single  0.890  0.020  1.040
 FSG  O3   HO3  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
 FSG  C1   P   O2P  100.43  3.000
 FSG  C1   P   O3P  105.42  3.000
 FSG  O2P  P   O3P  113.89  3.000
 FSG  C1   P   O1P  104.68  3.000
 FSG  O2P  P   O1P  114.22  3.000
 FSG  O3P  P   O1P  115.97  3.000
 FSG  H1   C1  C2   108.63  3.000
 FSG  H1   C1  F    107.46  3.000
 FSG  C2   C1  F    107.62  3.000
 FSG  H1   C1  P    109.56  3.000
 FSG  C2   C1  P    112.91  3.000
 FSG  F    C1  P    110.48  3.000
 FSG  N3   C2  O2   124.84  3.000
 FSG  N3   C2  C1   111.32  3.000
 FSG  O2   C2  C1   123.84  3.000
 FSG  HN3  N3  O3   118.55  3.000
 FSG  HN3  N3  C2   116.19  3.000
 FSG  O3   N3  C2   119.19  3.000
 FSG  HO3  O3  N3   107.16  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
 FSG  CONST_01  O3  N3  C2  C1  180.00  0.0  0
 FSG  CONST_02  O3  N3  C2  O2    0.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FSG  chir_01  C1  P  F  C2  positiv

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
 FSG  plan-1  C1   0.020
 FSG  plan-1  C2   0.020
 FSG  plan-1  O2   0.020
 FSG  plan-1  N3   0.020
 FSG  plan-1  O3   0.020
 FSG  plan-1  HN3  0.020

