# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 23:43:29 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 6-deoxy-alpha-L-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@H](O)[C@@H](O)[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
 FUC  FUC  6-deoxy-alpha-L-galactopyranose  L-saccharide  23  11  .  2012-04-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FUC
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
 FUC  C1   C  CH1   0   0.234   -7.4023  -4.6759   4.0558
 FUC  C2   C  CH1   0   0.011   -7.9508  -3.2762   4.3304
 FUC  C3   C  CH1   0   0.004   -8.0559  -2.4878   3.0286
 FUC  C4   C  CH1   0  -0.017   -8.9011  -3.2635   2.0182
 FUC  C5   C  CH1   0   0.021   -8.2868  -4.6538   1.8373
 FUC  C6   C  CH3   0  -0.703   -9.0909  -5.5471   0.9152
 FUC  O1   O  OH1   0  -0.662   -6.0651  -4.5627   3.6849
 FUC  O2   O  OH1   0  -0.669   -7.1156  -2.6537   5.2721
 FUC  O3   O  OH1   0  -0.670   -8.5875  -1.2229   3.3424
 FUC  O4   O  OH1   0  -0.669  -10.2268  -3.3089   2.4875
 FUC  O5   O  O2    0  -0.499   -8.1786  -5.3242   3.0874
 FUC  H1   H  HCH1  0   0.229   -7.5083  -5.2931   4.9565
 FUC  H2   H  HCH1  0   0.219   -8.9630  -3.4106   4.7370
 FUC  H3   H  HCH1  0   0.219   -7.0494  -2.3874   2.5984
 FUC  H4   H  HCH1  0   0.223   -8.8449  -2.7488   1.0465
 FUC  H5   H  HCH1  0   0.213   -7.2910  -4.5123   1.3964
 FUC  H61  H  HCH3  0   0.246   -8.5728  -6.4897   0.7394
 FUC  H62  H  HCH3  0   0.227  -10.0743  -5.7783   1.3270
 FUC  H63  H  HCH3  0   0.234   -9.2301  -5.0622  -0.0516
 FUC  HO1  H  HOH1  0   0.458   -5.6680  -5.4402   3.6808
 FUC  HO2  H  HOH1  0   0.448   -7.4989  -1.7962   5.4815
 FUC  HO3  H  HOH1  0   0.452   -8.4637  -0.6404   2.5863
 FUC  HO4  H  HOH1  0   0.454  -10.7977  -3.6088   1.7742

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
 FUC  C1  C2   single  1.528  0.020  1.528
 FUC  C1  O1   single  1.392  0.020  1.392
 FUC  C1  O5   single  1.400  0.020  1.400
 FUC  C1  H1   single  0.970  0.020  1.090
 FUC  C2  C3   single  1.526  0.020  1.526
 FUC  C2  O2   single  1.404  0.020  1.404
 FUC  C2  H2   single  0.970  0.020  1.090
 FUC  C3  C4   single  1.529  0.020  1.529
 FUC  C3  O3   single  1.407  0.020  1.407
 FUC  C3  H3   single  0.970  0.020  1.090
 FUC  C4  C5   single  1.531  0.020  1.531
 FUC  C4  O4   single  1.407  0.020  1.407
 FUC  C4  H4   single  0.970  0.020  1.090
 FUC  C5  C6   single  1.515  0.020  1.515
 FUC  C5  O5   single  1.423  0.020  1.423
 FUC  C5  H5   single  0.970  0.020  1.090
 FUC  C6  H61  single  0.970  0.020  1.090
 FUC  C6  H62  single  0.970  0.020  1.090
 FUC  C6  H63  single  0.970  0.020  1.090
 FUC  O1  HO1  single  0.850  0.020  0.980
 FUC  O2  HO2  single  0.850  0.020  0.980
 FUC  O3  HO3  single  0.850  0.020  0.980
 FUC  O4  HO4  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
 FUC  H1   C1  O5   104.70  3.000
 FUC  H1   C1  O1   110.94  3.000
 FUC  O5   C1  O1   112.70  3.000
 FUC  H1   C1  C2   109.46  3.000
 FUC  O5   C1  C2   110.44  3.000
 FUC  O1   C1  C2   108.55  3.000
 FUC  H2   C2  O2   110.72  3.000
 FUC  H2   C2  C3   108.39  3.000
 FUC  O2   C2  C3   112.59  3.000
 FUC  H2   C2  C1   106.56  3.000
 FUC  O2   C2  C1   108.24  3.000
 FUC  C3   C2  C1   110.17  3.000
 FUC  H3   C3  O3   110.55  3.000
 FUC  H3   C3  C4   107.09  3.000
 FUC  O3   C3  C4   113.24  3.000
 FUC  H3   C3  C2   108.55  3.000
 FUC  O3   C3  C2   107.47  3.000
 FUC  C4   C3  C2   109.87  3.000
 FUC  H4   C4  O4   110.95  3.000
 FUC  H4   C4  C5   107.45  3.000
 FUC  O4   C4  C5   112.85  3.000
 FUC  H4   C4  C3   108.53  3.000
 FUC  O4   C4  C3   108.47  3.000
 FUC  C5   C4  C3   108.49  3.000
 FUC  H5   C5  O5   110.15  3.000
 FUC  H5   C5  C6   108.23  3.000
 FUC  O5   C5  C6   107.30  3.000
 FUC  H5   C5  C4   107.12  3.000
 FUC  O5   C5  C4   110.78  3.000
 FUC  C6   C5  C4   113.23  3.000
 FUC  H63  C6  H62  108.29  3.000
 FUC  H63  C6  H61  107.60  3.000
 FUC  H62  C6  H61  107.82  3.000
 FUC  H63  C6  C5   110.20  3.000
 FUC  H62  C6  C5   111.94  3.000
 FUC  H61  C6  C5   110.84  3.000
 FUC  HO1  O1  C1   108.85  3.000
 FUC  HO2  O2  C2   107.70  3.000
 FUC  HO3  O3  C3   108.68  3.000
 FUC  HO4  O4  C4   108.78  3.000
 FUC  C5   O5  C1   115.58  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
 FUC  chir_01  C1  C2  O1  O5  positiv
 FUC  chir_02  C2  O2  C1  C3  positiv
 FUC  chir_03  C3  O3  C2  C4  negativ
 FUC  chir_04  C4  O4  C5  C3  positiv
 FUC  chir_05  C5  O5  C4  C6  positiv

