# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 15:34:43 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  15  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 OK
;

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  -0.730   1.6126  -0.4344   1.4029
 FSG  P     P  P     0   1.300   1.2278  -0.4386  -0.0219
 FSG  O3P   O  OH1   0  -0.663   2.3977  -0.2163  -1.0901
 FSG  O2P   O  OH1   0  -0.720   0.5180  -1.7694  -0.5403
 FSG  C1    C  CH1   0  -0.172  -0.0422   0.8372  -0.4086
 FSG  F     F  F     0  -0.355   0.3535   2.0034   0.2158
 FSG  C2    C  C     0   0.490  -1.3968   0.4327   0.1557
 FSG  O2    O  O     0  -0.455  -1.6504   0.5477   1.3370
 FSG  N3    N  NH1   0  -0.335  -2.2155  -0.0713  -0.7717
 FSG  O3    O  OH1   0  -0.564  -3.4718  -0.4490  -0.4213
 FSG  HO3P  H  HOH1  0   0.501   3.1891   0.2102  -0.7339
 FSG  HO2P  H  HOH1  0   0.499   0.9150  -2.2185  -1.2982
 FSG  H1    H  HCH1  0   0.258  -0.0747   1.0117  -1.4879
 FSG  HN3   H  HNH1  0   0.450  -2.0269  -0.0334  -1.7635
 FSG  HO3   H  HOH1  0   0.497  -3.4795  -1.4153  -0.4436

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     double  1.476  0.020  1.476
 FSG  P    O3P   single  1.600  0.020  1.600
 FSG  P    O2P   single  1.595  0.020  1.595
 FSG  P    C1    single  1.841  0.020  1.841
 FSG  O3P  HO3P  single  0.850  0.020  0.980
 FSG  O2P  HO2P  single  0.850  0.020  0.980
 FSG  C1   F     single  1.381  0.020  1.381
 FSG  C1   C2    single  1.522  0.020  1.522
 FSG  C1   H1    single  0.970  0.020  1.090
 FSG  C2   O2    double  1.214  0.020  1.214
 FSG  C2   N3    single  1.336  0.020  1.336
 FSG  N3   O3    single  1.358  0.020  1.358
 FSG  N3   HN3   single  0.860  0.020  1.020
 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  101.71  3.000
 FSG  C1    P    O3P  105.54  3.000
 FSG  O2P   P    O3P  102.97  3.000
 FSG  C1    P    O1P  112.37  3.000
 FSG  O2P   P    O1P  115.61  3.000
 FSG  O3P   P    O1P  116.97  3.000
 FSG  HO3P  O3P  P    114.45  3.000
 FSG  HO2P  O2P  P    117.38  3.000
 FSG  H1    C1   C2   112.44  3.000
 FSG  H1    C1   F    108.67  3.000
 FSG  C2    C1   F    108.17  3.000
 FSG  H1    C1   P    109.77  3.000
 FSG  C2    C1   P    110.60  3.000
 FSG  F     C1   P    107.01  3.000
 FSG  N3    C2   O2   125.69  3.000
 FSG  N3    C2   C1   112.85  3.000
 FSG  O2    C2   C1   121.44  3.000
 FSG  HN3   N3   O3   115.88  3.000
 FSG  HN3   N3   C2   123.57  3.000
 FSG  O3    N3   C2   119.53  3.000
 FSG  HO3   O3   N3   106.23  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
 FSG  CONST_03  HN3  N3  C2  C1    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

