# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 16:44:23 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 6-deoxy-beta-D-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
 FCB  FCB  6-deoxy-beta-D-galactopyranose  D-saccharide  23  11  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FCB
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
 FCB  C1   C  CH1   0   0.280  14.1265  56.3742  55.1543
 FCB  C2   C  CH1   0   0.004  12.6898  56.8226  54.9091
 FCB  C3   C  CH1   0  -0.008  12.1668  56.1174  53.6614
 FCB  C4   C  CH1   0  -0.005  13.0837  56.3629  52.4646
 FCB  C5   C  CH1   0   0.016  14.5020  55.9390  52.8622
 FCB  C6   C  CH3   0  -0.698  15.5309  56.1797  51.7772
 FCB  O1   O  OH1   0  -0.654  14.6426  57.0798  56.2200
 FCB  O2   O  OH1   0  -0.671  11.9279  56.4905  56.0422
 FCB  O3   O  OH1   0  -0.668  10.8441  56.5511  53.4571
 FCB  O4   O  OH1   0  -0.667  12.9994  57.7186  52.1025
 FCB  O5   O  O2    0  -0.494  14.9136  56.6414  54.0201
 FCB  H1   H  HCH1  0   0.179  14.1305  55.2858  55.3483
 FCB  H2   H  HCH1  0   0.212  12.6947  57.9099  54.7359
 FCB  H3   H  HCH1  0   0.218  12.1940  55.0346  53.8593
 FCB  H4   H  HCH1  0   0.223  12.7599  55.7092  51.6402
 FCB  H5   H  HCH1  0   0.209  14.4673  54.8576  53.0735
 FCB  H61  H  HCH3  0   0.246  16.5057  55.7958  52.0769
 FCB  H62  H  HCH3  0   0.235  15.2393  55.6649  50.8614
 FCB  H63  H  HCH3  0   0.229  15.6437  57.2411  51.5522
 FCB  HO1  H  HOH1  0   0.459  15.4341  56.6351  56.5413
 FCB  HO2  H  HOH1  0   0.447  11.0014  56.6375  55.8237
 FCB  HO3  H  HOH1  0   0.455  10.4032  55.9333  52.8657
 FCB  HO4  H  HOH1  0   0.454  13.3894  57.8323  51.2308

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
 FCB  C1  C2   single  1.525  0.020  1.525
 FCB  C1  O1   single  1.378  0.020  1.378
 FCB  C1  O5   single  1.406  0.020  1.406
 FCB  C1  H1   single  0.970  0.020  1.090
 FCB  C2  C3   single  1.526  0.020  1.526
 FCB  C2  O2   single  1.405  0.020  1.405
 FCB  C2  H2   single  0.970  0.020  1.090
 FCB  C3  C4   single  1.528  0.020  1.528
 FCB  C3  O3   single  1.407  0.020  1.407
 FCB  C3  H3   single  0.970  0.020  1.090
 FCB  C4  C5   single  1.533  0.020  1.533
 FCB  C4  O4   single  1.406  0.020  1.406
 FCB  C4  H4   single  0.970  0.020  1.090
 FCB  C5  C6   single  1.515  0.020  1.515
 FCB  C5  O5   single  1.415  0.020  1.415
 FCB  C5  H5   single  0.970  0.020  1.090
 FCB  C6  H61  single  0.970  0.020  1.090
 FCB  C6  H62  single  0.970  0.020  1.090
 FCB  C6  H63  single  0.970  0.020  1.090
 FCB  O1  HO1  single  0.850  0.020  0.980
 FCB  O2  HO2  single  0.850  0.020  0.980
 FCB  O3  HO3  single  0.850  0.020  0.980
 FCB  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
 FCB  H1   C1  O5   109.06  3.000
 FCB  H1   C1  O1   111.53  3.000
 FCB  O5   C1  O1   108.47  3.000
 FCB  H1   C1  C2   108.73  3.000
 FCB  O5   C1  C2   109.99  3.000
 FCB  O1   C1  C2   109.06  3.000
 FCB  H2   C2  O2   111.26  3.000
 FCB  H2   C2  C3   109.23  3.000
 FCB  O2   C2  C3   111.36  3.000
 FCB  H2   C2  C1   108.15  3.000
 FCB  O2   C2  C1   108.16  3.000
 FCB  C3   C2  C1   108.58  3.000
 FCB  H3   C3  O3   110.64  3.000
 FCB  H3   C3  C4   106.50  3.000
 FCB  O3   C3  C4   113.64  3.000
 FCB  H3   C3  C2   107.41  3.000
 FCB  O3   C3  C2   107.37  3.000
 FCB  C4   C3  C2   111.14  3.000
 FCB  H4   C4  O4   111.24  3.000
 FCB  H4   C4  C5   107.59  3.000
 FCB  O4   C4  C5   112.89  3.000
 FCB  H4   C4  C3   108.35  3.000
 FCB  O4   C4  C3   108.71  3.000
 FCB  C5   C4  C3   107.92  3.000
 FCB  H5   C5  O5   109.82  3.000
 FCB  H5   C5  C6   108.33  3.000
 FCB  O5   C5  C6   108.04  3.000
 FCB  H5   C5  C4   106.97  3.000
 FCB  O5   C5  C4   110.12  3.000
 FCB  C6   C5  C4   113.51  3.000
 FCB  H63  C6  H62  108.30  3.000
 FCB  H63  C6  H61  107.89  3.000
 FCB  H62  C6  H61  107.70  3.000
 FCB  H63  C6  C5   111.87  3.000
 FCB  H62  C6  C5   110.18  3.000
 FCB  H61  C6  C5   110.77  3.000
 FCB  HO1  O1  C1   109.23  3.000
 FCB  HO2  O2  C2   107.61  3.000
 FCB  HO3  O3  C3   108.79  3.000
 FCB  HO4  O4  C4   108.86  3.000
 FCB  C5   O5  C1   113.75  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
 FCB  chir_01  C1  C2  O1  O5  positiv
 FCB  chir_02  C2  O2  C1  C3  negativ
 FCB  chir_03  C3  O3  C2  C4  positiv
 FCB  chir_04  C4  O4  C5  C3  negativ
 FCB  chir_05  C5  O5  C4  C6  negativ

