# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 05:45:08 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: (2R)-2,3-dihydroxypropyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)CO[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
 G3P  G3P  '(2R)-2,3-dihydroxypropyl dihydrogen phosphate'  ligand  17  10  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G3P
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
 G3P  O1   O  OH1    0  -0.669  24.1797  41.2132  10.1780
 G3P  C1   C  CH2    0  -0.153  23.9052  42.4768   9.6159
 G3P  C2   C  CH1    0  -0.012  23.8348  43.5169  10.7104
 G3P  O2   O  OH1    0  -0.679  25.1063  43.6416  11.3119
 G3P  C3   C  CH2    0  -0.139  23.3657  44.8546  10.1553
 G3P  O1P  O  O2     0  -0.667  23.4419  45.8044  11.1736
 G3P  O4P  O  OP    -1  -0.886  22.8771  47.9894  12.2568
 G3P  O2P  O  O      0  -0.897  22.7564  47.7827   9.6879
 G3P  O3P  O  OP    -1  -0.896  21.0042  46.6145  11.1514
 G3P  P    P  P      0   1.221  22.4148  47.1864  11.0496
 G3P  HO1  H  HOH1   0   0.449  24.2362  40.5759   9.4608
 G3P  H11  H  HCH2   0   0.189  24.6733  42.7716   8.8874
 G3P  H12  H  HCH2   0   0.190  22.9441  42.4801   9.0840
 G3P  H2   H  HCH1   0   0.180  23.0911  43.1837  11.4535
 G3P  HO2  H  HOH1   0   0.438  25.0790  44.4586  11.8239
 G3P  H31  H  HCH2   0   0.163  23.9935  45.1307   9.2928
 G3P  H32  H  HCH2   0   0.169  22.3432  44.7327   9.7732

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
 G3P  O1   C1   single  1.410  0.020  1.410
 G3P  C1   C2   single  1.512  0.020  1.512
 G3P  C2   O2   single  1.412  0.020  1.412
 G3P  C2   C3   single  1.522  0.020  1.522
 G3P  C3   O1P  single  1.395  0.020  1.395
 G3P  O1P  P    single  1.726  0.020  1.726
 G3P  O4P  P    deloc   1.522  0.020  1.522
 G3P  O2P  P    deloc   1.525  0.020  1.525
 G3P  O3P  P    deloc   1.526  0.020  1.526
 G3P  O1   HO1  single  0.850  0.020  0.980
 G3P  C1   H11  single  0.970  0.020  1.090
 G3P  C1   H12  single  0.970  0.020  1.090
 G3P  C2   H2   single  0.970  0.020  1.090
 G3P  O2   HO2  single  0.850  0.020  0.980
 G3P  C3   H31  single  0.970  0.020  1.090
 G3P  C3   H32  single  0.970  0.020  1.090

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
 G3P  HO1  O1   C1   107.95  3.000
 G3P  H12  C1   H11  106.84  3.000
 G3P  H12  C1   C2   107.93  3.000
 G3P  H11  C1   C2   109.15  3.000
 G3P  H12  C1   O1   111.47  3.000
 G3P  H11  C1   O1   111.63  3.000
 G3P  C2   C1   O1   109.70  3.000
 G3P  H2   C2   C3   107.66  3.000
 G3P  H2   C2   O2   110.29  3.000
 G3P  C3   C2   O2   110.81  3.000
 G3P  H2   C2   C1   108.14  3.000
 G3P  C3   C2   C1   110.79  3.000
 G3P  O2   C2   C1   109.10  3.000
 G3P  HO2  O2   C2   105.98  3.000
 G3P  H32  C3   H31  106.61  3.000
 G3P  H32  C3   O1P  112.37  3.000
 G3P  H31  C3   O1P  111.70  3.000
 G3P  H32  C3   C2   108.43  3.000
 G3P  H31  C3   C2   109.27  3.000
 G3P  O1P  C3   C2   108.38  3.000
 G3P  P    O1P  C3   117.40  3.000
 G3P  O3P  P    O2P  114.41  3.000
 G3P  O3P  P    O4P  115.20  3.000
 G3P  O2P  P    O4P  115.71  3.000
 G3P  O3P  P    O1P  104.20  3.000
 G3P  O2P  P    O1P  104.12  3.000
 G3P  O4P  P    O1P  100.65  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
 G3P  Var_01  O4P  P   O1P  C3  -175.83  30.0  3
 G3P  Var_02  H31  C3  O1P  P     83.88  30.0  1

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
 G3P  chir_01  C2  C1  O2  C3  negativ

