# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 04:45:13 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-hydroxy-1-(hydroxymethyl)ethyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(CO)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
 G2H  G2H  '2-hydroxy-1-(hydroxymethyl)ethyl 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_G2H
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
 G2H  C1    C  CH2    0  -0.156   1.3609   0.0790   1.9813
 G2H  C2    C  CH1    0   0.022   0.2436  -0.4153   1.0766
 G2H  C3    C  CH2    0  -0.185  -1.0206  -0.6850   1.8781
 G2H  P     P  P      0   1.219  -0.4909  -0.0291  -1.4744
 G2H  O11   O  OH1    0  -0.675   2.5721   0.1002   1.2572
 G2H  O31   O  OH1    0  -0.681  -1.4412   0.4932   2.5372
 G2H  O1P   O  O2     0  -0.659   0.0415   0.5115   0.0503
 G2H  O2P   O  O      0  -0.898  -1.9267  -0.5112  -1.2705
 G2H  O3P   O  OP    -1  -0.902  -0.3626   1.2581  -2.2801
 G2H  O4P   O  OP    -1  -0.904   0.4781  -1.1386  -1.8713
 G2H  H11A  H  HCH2   0   0.177   1.4280  -0.5918   2.8491
 G2H  H12   H  HCH2   0   0.186   1.1097   1.0751   2.3673
 G2H  H2    H  HCH1   0   0.178   0.5555  -1.3903   0.6718
 G2H  H31A  H  HCH2   0   0.172  -0.8103  -1.4892   2.5981
 G2H  H32   H  HCH2   0   0.210  -1.7848  -1.0541   1.1876
 G2H  H11   H  HOH1   0   0.448   3.2581   0.4300   1.8436
 G2H  H31   H  HOH1   0   0.449  -2.2839   0.3090   2.9597

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
 G2H  C1   C2    single  1.520  0.020  1.520
 G2H  C1   O11   single  1.411  0.020  1.411
 G2H  C1   H11A  single  0.970  0.020  1.090
 G2H  C1   H12   single  0.970  0.020  1.090
 G2H  C2   C3    single  1.521  0.020  1.521
 G2H  C2   O1P   single  1.398  0.020  1.398
 G2H  C2   H2    single  0.970  0.020  1.090
 G2H  C3   O31   single  1.414  0.020  1.414
 G2H  C3   H31A  single  0.970  0.020  1.090
 G2H  C3   H32   single  0.970  0.020  1.090
 G2H  P    O1P   single  1.703  0.020  1.703
 G2H  P    O2P   deloc   1.528  0.020  1.528
 G2H  P    O3P   deloc   1.524  0.020  1.524
 G2H  P    O4P   deloc   1.526  0.020  1.526
 G2H  O11  H11   single  0.850  0.020  0.980
 G2H  O31  H31   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
 G2H  H12   C1   H11A  106.88  3.000
 G2H  H12   C1   O11   111.30  3.000
 G2H  H11A  C1   O11   111.22  3.000
 G2H  H12   C1   C2    109.65  3.000
 G2H  H11A  C1   C2    108.44  3.000
 G2H  O11   C1   C2    109.29  3.000
 G2H  H2    C2   O1P   111.00  3.000
 G2H  H2    C2   C3    105.80  3.000
 G2H  O1P   C2   C3    112.60  3.000
 G2H  H2    C2   C1    107.37  3.000
 G2H  O1P   C2   C1    109.13  3.000
 G2H  C3    C2   C1    110.79  3.000
 G2H  H32   C3   H31A  107.46  3.000
 G2H  H32   C3   O31   111.56  3.000
 G2H  H31A  C3   O31   111.17  3.000
 G2H  H32   C3   C2    107.93  3.000
 G2H  H31A  C3   C2    108.40  3.000
 G2H  O31   C3   C2    110.19  3.000
 G2H  O4P   P    O3P   115.04  3.000
 G2H  O4P   P    O2P   113.71  3.000
 G2H  O3P   P    O2P   114.58  3.000
 G2H  O4P   P    O1P   105.38  3.000
 G2H  O3P   P    O1P   100.30  3.000
 G2H  O2P   P    O1P   105.92  3.000
 G2H  H11   O11  C1    107.75  3.000
 G2H  H31   O31  C3    107.83  3.000
 G2H  P     O1P  C2    119.48  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
 G2H  Var_01  O31  C3  C2   C1   58.98  30.0  3
 G2H  Var_02  O2P  P   O1P  C2   68.54  30.0  3
 G2H  Var_03  O11  C1  C2   C3  170.04  30.0  1

