# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 17:13:14 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 6-deoxy-alpha-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
 FCA  FCA  6-deoxy-alpha-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_FCA
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
 FCA  C1   C  CH1   0   0.234  14.2175  56.9605  55.1154
 FCA  C2   C  CH1   0   0.013  12.7423  57.2255  54.8164
 FCA  C3   C  CH1   0   0.000  12.2586  56.3057  53.7007
 FCA  C4   C  CH1   0  -0.015  13.1479  56.4656  52.4678
 FCA  C5   C  CH1   0   0.022  14.6007  56.2160  52.8800
 FCA  C6   C  CH3   0  -0.702  15.5875  56.4331  51.7506
 FCA  O1   O  OH1   0  -0.662  14.3332  55.7056  55.7058
 FCA  O2   O  OH1   0  -0.670  12.0104  57.0563  56.0027
 FCA  O3   O  OH1   0  -0.670  10.9084  56.6193  53.4530
 FCA  O4   O  OH1   0  -0.669  12.9457  57.7522  51.9336
 FCA  O5   O  O2    0  -0.500  14.9787  57.0800  53.9451
 FCA  H1   H  HCH1  0   0.228  14.6031  57.7433  55.7804
 FCA  H2   H  HCH1  0   0.217  12.6779  58.2647  54.4638
 FCA  H3   H  HCH1  0   0.221  12.3580  55.2651  54.0391
 FCA  H4   H  HCH1  0   0.223  12.8771  55.6881  51.7372
 FCA  H5   H  HCH1  0   0.213  14.6717  55.1674  53.1988
 FCA  H61  H  HCH3  0   0.245  16.5970  56.1638  52.0609
 FCA  H62  H  HCH3  0   0.234  15.3255  55.8064  50.8976
 FCA  H63  H  HCH3  0   0.227  15.6062  57.4724  51.4195
 FCA  HO1  H  HOH1  0   0.458  15.2309  55.6011  56.0396
 FCA  HO2  H  HOH1  0   0.447  11.0872  57.2429  55.8038
 FCA  HO3  H  HOH1  0   0.453  10.5056  55.8904  52.9714
 FCA  HO4  H  HOH1  0   0.454  13.3118  57.7786  51.0450

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
 FCA  C1  C2   single  1.528  0.020  1.528
 FCA  C1  O1   single  1.392  0.020  1.392
 FCA  C1  O5   single  1.401  0.020  1.401
 FCA  C1  H1   single  0.970  0.020  1.090
 FCA  C2  C3   single  1.525  0.020  1.525
 FCA  C2  O2   single  1.404  0.020  1.404
 FCA  C2  H2   single  0.970  0.020  1.090
 FCA  C3  C4   single  1.529  0.020  1.529
 FCA  C3  O3   single  1.408  0.020  1.408
 FCA  C3  H3   single  0.970  0.020  1.090
 FCA  C4  C5   single  1.531  0.020  1.531
 FCA  C4  O4   single  1.408  0.020  1.408
 FCA  C4  H4   single  0.970  0.020  1.090
 FCA  C5  C6   single  1.515  0.020  1.515
 FCA  C5  O5   single  1.423  0.020  1.423
 FCA  C5  H5   single  0.970  0.020  1.090
 FCA  C6  H61  single  0.970  0.020  1.090
 FCA  C6  H62  single  0.970  0.020  1.090
 FCA  C6  H63  single  0.970  0.020  1.090
 FCA  O1  HO1  single  0.850  0.020  0.980
 FCA  O2  HO2  single  0.850  0.020  0.980
 FCA  O3  HO3  single  0.850  0.020  0.980
 FCA  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
 FCA  H1   C1  O5   104.75  3.000
 FCA  H1   C1  O1   110.92  3.000
 FCA  O5   C1  O1   112.71  3.000
 FCA  H1   C1  C2   109.52  3.000
 FCA  O5   C1  C2   110.25  3.000
 FCA  O1   C1  C2   108.64  3.000
 FCA  H2   C2  O2   110.76  3.000
 FCA  H2   C2  C3   108.48  3.000
 FCA  O2   C2  C3   112.34  3.000
 FCA  H2   C2  C1   106.45  3.000
 FCA  O2   C2  C1   108.48  3.000
 FCA  C3   C2  C1   110.17  3.000
 FCA  H3   C3  O3   110.60  3.000
 FCA  H3   C3  C4   107.15  3.000
 FCA  O3   C3  C4   113.12  3.000
 FCA  H3   C3  C2   108.50  3.000
 FCA  O3   C3  C2   107.37  3.000
 FCA  C4   C3  C2   110.03  3.000
 FCA  H4   C4  O4   111.00  3.000
 FCA  H4   C4  C5   107.28  3.000
 FCA  O4   C4  C5   112.80  3.000
 FCA  H4   C4  C3   108.56  3.000
 FCA  O4   C4  C3   108.55  3.000
 FCA  C5   C4  C3   108.54  3.000
 FCA  H5   C5  O5   110.20  3.000
 FCA  H5   C5  C6   108.13  3.000
 FCA  O5   C5  C6   107.33  3.000
 FCA  H5   C5  C4   107.17  3.000
 FCA  O5   C5  C4   110.78  3.000
 FCA  C6   C5  C4   113.20  3.000
 FCA  H63  C6  H62  108.32  3.000
 FCA  H63  C6  H61  107.82  3.000
 FCA  H62  C6  H61  107.65  3.000
 FCA  H63  C6  C5   111.95  3.000
 FCA  H62  C6  C5   110.13  3.000
 FCA  H61  C6  C5   110.82  3.000
 FCA  HO1  O1  C1   108.80  3.000
 FCA  HO2  O2  C2   107.58  3.000
 FCA  HO3  O3  C3   108.71  3.000
 FCA  HO4  O4  C4   108.73  3.000
 FCA  C5   O5  C1   115.42  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
 FCA  chir_01  C1  C2  O1  O5  negativ
 FCA  chir_02  C2  O2  C1  C3  negativ
 FCA  chir_03  C3  O3  C2  C4  positiv
 FCA  chir_04  C4  O4  C5  C3  negativ
 FCA  chir_05  C5  O5  C4  C6  negativ

