# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:35:10 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 6-deoxy-alpha-L-psicofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O
#
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
 PUF  PUF  6-deoxy-alpha-L-psicofuranose  L-saccharide  23  11  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PUF
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
 PUF  C1   C  CH2   0  -0.184  -1.9666  -0.0903  -0.6298
 PUF  O1   O  OH1   0  -0.676  -2.9588  -0.5758   0.2468
 PUF  C2   C  CT    0   0.455  -0.6828   0.1304   0.1636
 PUF  O2   O  OH1   0  -0.664  -0.9323   0.9128   1.2820
 PUF  C3   C  CH1   0  -0.005   0.4110   0.7777  -0.6916
 PUF  O3   O  OH1   0  -0.658   0.2548   2.1599  -0.7579
 PUF  C4   C  CH1   0  -0.047   1.6998   0.2681  -0.0457
 PUF  O4   O  OH1   0  -0.664   2.0269   1.0950   1.0398
 PUF  C5   C  CH1   0   0.019   1.2827  -1.1496   0.3635
 PUF  O5   O  O2    0  -0.525  -0.1406  -1.1200   0.5160
 PUF  C6   C  CH3   0  -0.688   1.6660  -2.2037  -0.6584
 PUF  H1   H  HCH2  0   0.205  -1.7693  -0.7915  -1.4491
 PUF  H2   H  HCH2  0   0.221  -2.2612   0.8656  -1.0775
 PUF  H3   H  HOH1  0   0.465  -3.8199  -0.2998  -0.0781
 PUF  H4   H  HOH1  0   0.445  -1.8006   0.6645   1.6258
 PUF  H5   H  HCH1  0   0.233   0.3491   0.3233  -1.6910
 PUF  H6   H  HOH1  0   0.457   0.7928   2.4900  -1.4835
 PUF  H7   H  HCH1  0   0.232   2.5210   0.2325  -0.7732
 PUF  H8   H  HOH1  0   0.450   2.8690   0.7958   1.3955
 PUF  H9   H  HCH1  0   0.234   1.7329  -1.4097   1.3280
 PUF  H10  H  HCH3  0   0.230   2.7510  -2.3006  -0.7101
 PUF  H11  H  HCH3  0   0.240   1.2604  -3.1777  -0.3840
 PUF  H12  H  HCH3  0   0.227   1.3024  -1.9555  -1.6573

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
 PUF  C1  O1   single  1.410  0.020  1.410
 PUF  C1  C2   single  1.525  0.020  1.525
 PUF  O5  C2   single  1.408  0.020  1.408
 PUF  O5  C5   single  1.432  0.020  1.432
 PUF  C6  C5   single  1.517  0.020  1.517
 PUF  O2  C2   single  1.387  0.020  1.387
 PUF  C2  C3   single  1.532  0.020  1.532
 PUF  C5  C4   single  1.533  0.020  1.533
 PUF  C3  C4   single  1.529  0.020  1.529
 PUF  C3  O3   single  1.393  0.020  1.393
 PUF  C4  O4   single  1.403  0.020  1.403
 PUF  C1  H1   single  0.970  0.020  1.090
 PUF  C1  H2   single  0.970  0.020  1.090
 PUF  O1  H3   single  0.850  0.020  0.980
 PUF  O2  H4   single  0.850  0.020  0.980
 PUF  C3  H5   single  0.970  0.020  1.090
 PUF  O3  H6   single  0.850  0.020  0.980
 PUF  C4  H7   single  0.970  0.020  1.090
 PUF  O4  H8   single  0.850  0.020  0.980
 PUF  C5  H9   single  0.970  0.020  1.090
 PUF  C6  H10  single  0.970  0.020  1.090
 PUF  C6  H11  single  0.970  0.020  1.090
 PUF  C6  H12  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
 PUF  H2   C1  H1   107.51  3.000
 PUF  H2   C1  C2   108.21  3.000
 PUF  H1   C1  C2   109.26  3.000
 PUF  H2   C1  O1   111.42  3.000
 PUF  H1   C1  O1   111.78  3.000
 PUF  C2   C1  O1   108.58  3.000
 PUF  H3   O1  C1   108.75  3.000
 PUF  O5   C2  C3   103.89  3.000
 PUF  C3   C2  O2   109.88  3.000
 PUF  O5   C2  O2   111.61  3.000
 PUF  C3   C2  C1   111.83  3.000
 PUF  O2   C2  C1   110.46  3.000
 PUF  O5   C2  C1   109.02  3.000
 PUF  H4   O2  C2   107.67  3.000
 PUF  H5   C3  C4   107.08  3.000
 PUF  H5   C3  O3   111.14  3.000
 PUF  C4   C3  O3   116.46  3.000
 PUF  H5   C3  C2   107.01  3.000
 PUF  O3   C3  C2   111.46  3.000
 PUF  C4   C3  C2   103.01  3.000
 PUF  H6   O3  C3   108.29  3.000
 PUF  H7   C4  C5   110.51  3.000
 PUF  H7   C4  O4   110.94  3.000
 PUF  C5   C4  O4   113.69  3.000
 PUF  H7   C4  C3   111.19  3.000
 PUF  O4   C4  C3   109.07  3.000
 PUF  C5   C4  C3   101.04  3.000
 PUF  H8   O4  C4   107.87  3.000
 PUF  H9   C5  C6   108.91  3.000
 PUF  H9   C5  O5   108.64  3.000
 PUF  C6   C5  O5   109.71  3.000
 PUF  H9   C5  C4   110.03  3.000
 PUF  C6   C5  C4   113.19  3.000
 PUF  O5   C5  C4   106.25  3.000
 PUF  C5   O5  C2   112.00  3.000
 PUF  H12  C6  H11  108.03  3.000
 PUF  H12  C6  H10  107.95  3.000
 PUF  H11  C6  H10  107.62  3.000
 PUF  H12  C6  C5   111.98  3.000
 PUF  H11  C6  C5   110.92  3.000
 PUF  H10  C6  C5   110.19  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
 PUF  chir_01  C2  O5  O2  C3  negativ
 PUF  chir_02  C3  O3  C2  C4  positiv
 PUF  chir_03  C4  O4  C3  C5  positiv
 PUF  chir_04  C5  O5  C4  C6  positiv

