# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:56:02 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: [(1S,2S)-1,2-dihydroxypropyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[C@@H](O)[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
 GG6  GG6  '[(1S,2S)-1,2-dihydroxypropyl]phosphonic acid'  ligand  18  9  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GG6
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
 GG6  O1   O  OH1   0  -0.660  -0.6388   0.1155  1.8771
 GG6  C2   C  CH1   0   0.006   0.7421  -0.0387  2.1188
 GG6  C3   C  CH3   0  -0.683   1.5698   0.1124  0.8504
 GG6  C1   C  CH1   0  -0.262   1.2365   0.9060  3.2137
 GG6  O2   O  OH1   0  -0.672   1.1669   2.2481  2.7803
 GG6  P    P  P     0   1.366   0.2381   0.8309  4.7449
 GG6  O3   O  O     0  -0.715  -1.1334   1.3965  4.7313
 GG6  O4   O  OH1   0  -0.751   0.3306  -0.7323  5.1136
 GG6  O5   O  OH1   0  -0.751   1.2268   1.5806  5.7759
 GG6  HO1  H  HOH1  0   0.445  -0.7990   1.0132  1.5661
 GG6  H2   H  HCH1  0   0.244   0.8642  -1.0584  2.4917
 GG6  H31  H  HCH3  0   0.229   2.6246  -0.0826  1.0480
 GG6  H32  H  HCH3  0   0.242   1.2363  -0.6013  0.0970
 GG6  H33  H  HCH3  0   0.231   1.4855   1.1153  0.4308
 GG6  H1   H  HCH1  0   0.280   2.2630   0.6124  3.4649
 GG6  HO2  H  HOH1  0   0.470   1.9922   2.6912  2.9926
 GG6  HO4  H  HOH1  0   0.492  -0.3322  -1.0260  5.7533
 GG6  HO5  H  HOH1  0   0.489   0.7598   2.0819  6.4572

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
 GG6  O1  C2   single  1.410  0.020  1.410
 GG6  O1  HO1  single  0.850  0.020  0.980
 GG6  C2  C3   single  1.522  0.020  1.522
 GG6  C2  C1   single  1.528  0.020  1.528
 GG6  C2  H2   single  0.970  0.020  1.090
 GG6  C3  H31  single  0.970  0.020  1.090
 GG6  C3  H32  single  0.970  0.020  1.090
 GG6  C3  H33  single  0.970  0.020  1.090
 GG6  C1  O2   single  1.412  0.020  1.412
 GG6  C1  P    single  1.829  0.020  1.829
 GG6  C1  H1   single  0.970  0.020  1.090
 GG6  O2  HO2  single  0.850  0.020  0.980
 GG6  P   O3   double  1.484  0.020  1.484
 GG6  P   O4   single  1.609  0.020  1.609
 GG6  P   O5   single  1.613  0.020  1.613
 GG6  O4  HO4  single  0.850  0.020  0.980
 GG6  O5  HO5  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
 GG6  HO1  O1  C2   108.66  3.000
 GG6  H2   C2  C1   107.23  3.000
 GG6  H2   C2  C3   108.44  3.000
 GG6  C1   C2  C3   111.08  3.000
 GG6  H2   C2  O1   105.67  3.000
 GG6  C1   C2  O1   111.84  3.000
 GG6  C3   C2  O1   112.26  3.000
 GG6  H33  C3  H32  108.22  3.000
 GG6  H33  C3  H31  108.00  3.000
 GG6  H32  C3  H31  107.70  3.000
 GG6  H33  C3  C2   111.71  3.000
 GG6  H32  C3  C2   110.15  3.000
 GG6  H31  C3  C2   110.92  3.000
 GG6  H1   C1  P    107.95  3.000
 GG6  H1   C1  O2   111.77  3.000
 GG6  P    C1  O2   105.60  3.000
 GG6  H1   C1  C2   107.54  3.000
 GG6  P    C1  C2   113.43  3.000
 GG6  O2   C1  C2   110.59  3.000
 GG6  HO2  O2  C1   109.16  3.000
 GG6  O5   P   O4   105.65  3.000
 GG6  O5   P   O3   113.28  3.000
 GG6  O4   P   O3   115.19  3.000
 GG6  O5   P   C1   100.45  3.000
 GG6  O4   P   C1   101.55  3.000
 GG6  O3   P   C1   118.77  3.000
 GG6  HO4  O4  P    114.04  3.000
 GG6  HO5  O5  P    113.30  3.000

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
 GG6  chir_01  C2  O1  C3  C1  negativ
 GG6  chir_02  C1  P   O2  C2  positiv

