# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 17:43:14 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-deoxy-D-galactitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
#
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
 FOC  FOC  '1-deoxy-D-galactitol     '  ligand  25  11  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FOC
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
 FOC  C1   C  CH2   0  -0.175   0.5683   0.4514  -2.6748
 FOC  O1   O  OH1   0  -0.671  -0.2164   0.5622  -3.8397
 FOC  C2   C  CH1   0  -0.010  -0.3225   0.0432  -1.5139
 FOC  O2   O  OH1   0  -0.672  -0.9547  -1.2024  -1.7343
 FOC  C3   C  CH1   0  -0.017   0.4682   0.0429  -0.1998
 FOC  O3   O  OH1   0  -0.667   1.5292  -0.8890  -0.2352
 FOC  C4   C  CH1   0   0.002  -0.4301  -0.1924   1.0259
 FOC  O4   O  OH1   0  -0.668  -1.4992   0.7286   1.0546
 FOC  C5   C  CH1   0   0.014   0.3610  -0.1768   2.3409
 FOC  O5   O  OH1   0  -0.675   0.9865   1.0803   2.5415
 FOC  C6   C  CH3   0  -0.702  -0.5083  -0.5649   3.5260
 FOC  H11  H  HCH2  0   0.202   1.0525   1.4032  -2.4194
 FOC  H12  H  HCH2  0   0.200   1.3704  -0.2883  -2.7988
 FOC  HO1  H  HOH1  0   0.456   0.3754   0.7029  -4.5839
 FOC  H2   H  HCH1  0   0.229  -1.1207   0.7865  -1.4260
 FOC  HO2  H  HOH1  0   0.447  -0.3616  -1.7780  -2.2276
 FOC  H3   H  HCH1  0   0.230   0.9391   1.0273  -0.0966
 FOC  HO3  H  HOH1  0   0.441   1.1551  -1.7769  -0.2601
 FOC  H4   H  HCH1  0   0.227  -0.8905  -1.1828   0.9323
 FOC  HO4  H  HOH1  0   0.440  -1.1343   1.6200   1.0837
 FOC  H5   H  HCH1  0   0.224   1.1673  -0.9094   2.2540
 FOC  HO5  H  HOH1  0   0.446   0.3822   1.6531   3.0241
 FOC  H61  H  HCH3  0   0.240   0.0784  -0.5827   4.4453
 FOC  H62  H  HCH3  0   0.226  -1.3353   0.1348   3.6615
 FOC  H63  H  HCH3  0   0.234  -0.9346  -1.5588   3.3869

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
 FOC  C1  O1   single  1.409  0.020  1.409
 FOC  C1  C2   single  1.519  0.020  1.519
 FOC  C1  H11  single  0.970  0.020  1.090
 FOC  C1  H12  single  0.970  0.020  1.090
 FOC  O1  HO1  single  0.850  0.020  0.980
 FOC  C2  O2   single  1.414  0.020  1.414
 FOC  C2  C3   single  1.534  0.020  1.534
 FOC  C2  H2   single  0.970  0.020  1.090
 FOC  O2  HO2  single  0.850  0.020  0.980
 FOC  C3  O3   single  1.413  0.020  1.413
 FOC  C3  C4   single  1.538  0.020  1.538
 FOC  C3  H3   single  0.970  0.020  1.090
 FOC  O3  HO3  single  0.850  0.020  0.980
 FOC  C4  O4   single  1.411  0.020  1.411
 FOC  C4  C5   single  1.535  0.020  1.535
 FOC  C4  H4   single  0.970  0.020  1.090
 FOC  O4  HO4  single  0.850  0.020  0.980
 FOC  C5  O5   single  1.418  0.020  1.418
 FOC  C5  C6   single  1.520  0.020  1.520
 FOC  C5  H5   single  0.970  0.020  1.090
 FOC  O5  HO5  single  0.850  0.020  0.980
 FOC  C6  H61  single  0.970  0.020  1.090
 FOC  C6  H62  single  0.970  0.020  1.090
 FOC  C6  H63  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
 FOC  H12  C1  H11  106.74  3.000
 FOC  H12  C1  C2   109.49  3.000
 FOC  H11  C1  C2   108.28  3.000
 FOC  H12  C1  O1   111.49  3.000
 FOC  H11  C1  O1   111.70  3.000
 FOC  C2   C1  O1   109.05  3.000
 FOC  HO1  O1  C1   107.99  3.000
 FOC  H2   C2  C3   107.90  3.000
 FOC  H2   C2  O2   106.55  3.000
 FOC  C3   C2  O2   111.34  3.000
 FOC  H2   C2  C1   107.86  3.000
 FOC  C3   C2  C1   110.64  3.000
 FOC  O2   C2  C1   112.32  3.000
 FOC  HO2  O2  C2   109.33  3.000
 FOC  H3   C3  C4   108.26  3.000
 FOC  H3   C3  O3   105.79  3.000
 FOC  C4   C3  O3   110.96  3.000
 FOC  H3   C3  C2   107.58  3.000
 FOC  C4   C3  C2   112.45  3.000
 FOC  O3   C3  C2   111.47  3.000
 FOC  HO3  O3  C3   108.48  3.000
 FOC  H4   C4  C5   107.39  3.000
 FOC  H4   C4  O4   105.85  3.000
 FOC  C5   C4  O4   111.50  3.000
 FOC  H4   C4  C3   108.39  3.000
 FOC  C5   C4  C3   112.36  3.000
 FOC  O4   C4  C3   111.03  3.000
 FOC  HO4  O4  C4   108.50  3.000
 FOC  H5   C5  C6   108.23  3.000
 FOC  H5   C5  O5   106.26  3.000
 FOC  C6   C5  O5   111.60  3.000
 FOC  H5   C5  C4   107.78  3.000
 FOC  C6   C5  C4   111.76  3.000
 FOC  O5   C5  C4   110.95  3.000
 FOC  HO5  O5  C5   108.75  3.000
 FOC  H63  C6  H62  107.69  3.000
 FOC  H63  C6  H61  107.64  3.000
 FOC  H62  C6  H61  108.26  3.000
 FOC  H63  C6  C5   110.90  3.000
 FOC  H62  C6  C5   111.49  3.000
 FOC  H61  C6  C5   110.72  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
 FOC  chir_01  C2  C1  O2  C3  negativ
 FOC  chir_02  C3  O3  C2  C4  negativ
 FOC  chir_03  C4  O4  C3  C5  negativ
 FOC  chir_04  C5  O5  C4  C6  positiv

