# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 05:06:20 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2~{S},3~{S},4~{R},5~{S},6~{R})-6-methoxy-2-methyl-5-methylselanyl-oxane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1[Se]C
#
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
 FSW  FSW  (2~{S},3~{S},4~{R},5~{S},6~{R})-6-methoxy-2-methyl-5-methylselanyl-oxane-3,4-diol  L-saccharide  29  13  .  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_FSW
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
 FSW  O3   O   OH1   0  -0.663   0.0857  -2.4737  -0.7118
 FSW  C3   C   CH1   0   0.059   0.6204  -1.1771  -0.6442
 FSW  C4   C   CH1   0  -0.006   2.1025  -1.1573  -0.2717
 FSW  O4   O   OH1   0  -0.670   2.2749  -1.8797   0.9211
 FSW  C5   C   CH1   0   0.013   2.5505   0.3015  -0.1589
 FSW  C6   C   CH3   0  -0.707   3.9919   0.4540   0.2798
 FSW  O5   O   O2    0  -0.498   1.7456   1.0012   0.7814
 FSW  C2   C   CH1   0  -0.473  -0.1757  -0.3902   0.3887
 FSW  SE2  SE  SE    0   0.060  -2.0762  -0.4714  -0.0912
 FSW  C8   C   CH3   0  -0.823  -2.7557   0.8867   1.1348
 FSW  C1   C   CH1   0   0.308   0.3736   1.0321   0.5043
 FSW  O1   O   O2    0  -0.484   0.0823   1.7347  -0.6572
 FSW  C7   C   CH3   0  -0.407   0.3982   3.1098  -0.5940
 FSW  H1   H   HOH1  0   0.454   0.4871  -2.9314  -1.4578
 FSW  H2   H   HCH1  0   0.228   0.5361  -0.6730  -1.6170
 FSW  H3   H   HCH1  0   0.231   2.6710  -1.6132  -1.0974
 FSW  H4   H   HOH1  0   0.456   3.2163  -1.9916   1.0818
 FSW  H5   H   HCH1  0   0.220   2.4476   0.7468  -1.1576
 FSW  H6   H   HCH3  0   0.238   4.6513  -0.0896  -0.3977
 FSW  H7   H   HCH3  0   0.250   4.2927   1.5015   0.2616
 FSW  H8   H   HCH3  0   0.228   4.1544   0.0798   1.2917
 FSW  H9   H   HCH1  0   0.290  -0.0599  -0.8539   1.3725
 FSW  H10  H   HCH3  0   0.264  -2.4490   0.6803   2.1596
 FSW  H11  H   HCH3  0   0.261  -2.4349   1.8873   0.8506
 FSW  H12  H   HCH3  0   0.276  -3.8437   0.8467   1.0872
 FSW  H13  H   HCH1  0   0.229  -0.0647   1.5374   1.3761
 FSW  H14  H   HCH3  0   0.210  -0.0171   3.5770   0.3061
 FSW  H15  H   HCH3  0   0.219   1.4756   3.2932  -0.6095
 FSW  H16  H   HCH3  0   0.237  -0.0461   3.5862  -1.4660

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
 FSW  C6  C5   single  1.514  0.020  1.514
 FSW  O5  C5   single  1.422  0.020  1.422
 FSW  O5  C1   single  1.400  0.020  1.400
 FSW  C5  C4   single  1.530  0.020  1.530
 FSW  O4  C4   single  1.405  0.020  1.405
 FSW  C1  O1   single  1.388  0.020  1.388
 FSW  C1  C2   single  1.529  0.020  1.529
 FSW  C4  C3   single  1.528  0.020  1.528
 FSW  C7  O1   single  1.412  0.020  1.412
 FSW  C2  C3   single  1.523  0.020  1.523
 FSW  C2  SE2  single  1.962  0.020  1.962
 FSW  C3  O3   single  1.404  0.020  1.404
 FSW  C8  SE2  single  1.952  0.020  1.952
 FSW  O3  H1   single  0.850  0.020  0.980
 FSW  C3  H2   single  0.970  0.020  1.090
 FSW  C4  H3   single  0.970  0.020  1.090
 FSW  O4  H4   single  0.850  0.020  0.980
 FSW  C5  H5   single  0.970  0.020  1.090
 FSW  C6  H6   single  0.970  0.020  1.090
 FSW  C6  H7   single  0.970  0.020  1.090
 FSW  C6  H8   single  0.970  0.020  1.090
 FSW  C2  H9   single  0.970  0.020  1.090
 FSW  C8  H10  single  0.970  0.020  1.090
 FSW  C8  H11  single  0.970  0.020  1.090
 FSW  C8  H12  single  0.970  0.020  1.090
 FSW  C1  H13  single  0.970  0.020  1.090
 FSW  C7  H14  single  0.970  0.020  1.090
 FSW  C7  H15  single  0.970  0.020  1.090
 FSW  C7  H16  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
 FSW  H1   O3   C3   108.51  3.000
 FSW  H2   C3   C2   108.86  3.000
 FSW  H2   C3   C4   106.52  3.000
 FSW  C2   C3   C4   109.57  3.000
 FSW  H2   C3   O3   110.60  3.000
 FSW  C2   C3   O3   108.10  3.000
 FSW  C4   C3   O3   113.14  3.000
 FSW  H3   C4   C5   107.39  3.000
 FSW  H3   C4   O4   111.12  3.000
 FSW  C5   C4   O4   113.06  3.000
 FSW  H3   C4   C3   108.21  3.000
 FSW  O4   C4   C3   108.62  3.000
 FSW  C5   C4   C3   108.31  3.000
 FSW  H4   O4   C4   108.77  3.000
 FSW  H5   C5   O5   110.42  3.000
 FSW  H5   C5   C6   108.17  3.000
 FSW  O5   C5   C6   107.32  3.000
 FSW  H5   C5   C4   106.98  3.000
 FSW  O5   C5   C4   110.62  3.000
 FSW  C6   C5   C4   113.32  3.000
 FSW  H8   C6   H7   107.70  3.000
 FSW  H8   C6   H6   108.38  3.000
 FSW  H7   C6   H6   107.56  3.000
 FSW  H8   C6   C5   112.08  3.000
 FSW  H7   C6   C5   110.77  3.000
 FSW  H6   C6   C5   110.20  3.000
 FSW  C1   O5   C5   115.76  3.000
 FSW  H9   C2   C1   106.75  3.000
 FSW  H9   C2   SE2  107.76  3.000
 FSW  C1   C2   SE2  113.89  3.000
 FSW  H9   C2   C3   109.61  3.000
 FSW  SE2  C2   C3   108.61  3.000
 FSW  C1   C2   C3   110.12  3.000
 FSW  C8   SE2  C2    98.91  3.000
 FSW  H12  C8   H11  108.46  3.000
 FSW  H12  C8   H10  108.37  3.000
 FSW  H11  C8   H10  109.68  3.000
 FSW  H12  C8   SE2  107.13  3.000
 FSW  H11  C8   SE2  111.90  3.000
 FSW  H10  C8   SE2  111.17  3.000
 FSW  H13  C1   O1   110.33  3.000
 FSW  H13  C1   C2   110.15  3.000
 FSW  O1   C1   C2   109.40  3.000
 FSW  H13  C1   O5   104.12  3.000
 FSW  C2   C1   O5   110.27  3.000
 FSW  O1   C1   O5   112.48  3.000
 FSW  C7   O1   C1   114.10  3.000
 FSW  H16  C7   H15  108.51  3.000
 FSW  H16  C7   H14  108.46  3.000
 FSW  H15  C7   H14  108.28  3.000
 FSW  H16  C7   O1   107.40  3.000
 FSW  H15  C7   O1   112.54  3.000
 FSW  H14  C7   O1   111.54  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 FSW  Var_01  H10  C8  SE2  C2  -53.28  30.0  3
 FSW  Var_02  H14  C7  O1   C1  -50.36  30.0  3

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
 FSW  chir_01  C3  C4   C2  O3  positiv
 FSW  chir_02  C4  O4   C5  C3  positiv
 FSW  chir_03  C5  O5   C4  C6  positiv
 FSW  chir_04  C2  SE2  C1  C3  positiv
 FSW  chir_05  C1  O1   O5  C2  positiv

