# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:31:27 2019
#
#   Ligand name: (1S)-1,5-anhydro-1-(ethylsulfonyl)-D-glucitol
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)[C@@H]1O[C@H](CO)[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
BGS        BGS '(1S)-1,5-anhydro-1-(ethylsulfonyl)-D-glucitol' d-saccharide 32 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_BGS
#
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
BGS        C2'     C   CH2    0    .      -2.7130   -0.6389   -1.9819
BGS        O2'     O   OS     0    .      -0.1882   -1.3334   -2.6958
BGS         C5     C   CH1    0    .       0.3956    1.1430    1.5642
BGS         C6     C   CH2    0    .       0.6452    2.5635    1.8731
BGS         C2     C   CH1    0    .       0.9791   -1.1187   -0.1426
BGS         C4     C   CH1    0    .       1.7245    0.3830    1.6499
BGS         C1     C   CH1    0    .      -0.3503   -0.3560   -0.2281
BGS         S1     S   S      0    .      -0.9026   -0.3585   -1.9080
BGS         O2     O   OH1    0    .       0.7392   -2.5171   -0.4539
BGS         C3     C   CH1    0    .       1.5921   -1.0205    1.2028
BGS         O3     O   OH1    0    .       2.9367   -1.6342    1.1566
BGS         O4     O   OH1    0    .       2.1926    0.4012    3.0389
BGS         O5     O   O2     0    .      -0.2171    1.0435    0.2201
BGS         O6     O   OH1    0    .      -0.5473    3.2777    1.7836
BGS         CS     C   CH3    0    .      -3.1565   -0.6746   -3.4197
BGS        O1'     O   OS     0    .      -0.5354    0.8647   -2.5766
BGS        H2'1    H   HCH2   0    .      -3.2237    0.1659   -1.4688
BGS        H2'2    H   HCH2   0    .      -2.9529   -1.5848   -1.5041
BGS         H5     H   HCH1   0    .      -0.2971    0.7307    2.2992
BGS         H61    H   HCH2   0    .       1.0432    2.6469    2.8805
BGS         H62    H   HCH2   0    .       1.3751    2.9742    1.1516
BGS         H2     H   HCH1   0    .       1.6870   -0.6909   -0.8894
BGS         H4     H   HCH1   0    .       2.4791    0.9011    0.9979
BGS         H1     H   HCH1   0    .      -1.0934   -0.8645    0.3987
BGS         HO2    H   HOH1   0    .       1.5467   -2.9090   -0.8301
BGS         H3     H   HCH1   0    .       0.9753   -1.5596    1.9135
BGS         HO3    H   HOH1   0    .       3.0041   -2.2982    1.8327
BGS         HO4    H   HOH1   0    .       3.1490    0.4960    3.0530
BGS         HO6    H   HOH1   0    .      -0.5182    4.0120    2.3745
BGS         HS1    H   HCH3   0    .      -4.2047   -0.8402   -3.4628
BGS         HS2    H   HCH3   0    .      -2.9205    0.2700   -3.8907
BGS         HS3    H   HCH3   0    .      -2.6435   -1.4745   -3.9384
#
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
BGS  C2'      S1    single        1.833 0.020     1.833
BGS  C2'      CS    single        1.505 0.020     1.505
BGS  C2'     H2'1   single        0.970 0.020     1.090
BGS  C2'     H2'2   single        0.970 0.020     1.090
BGS  O2'      S1    double        1.443 0.020     1.443
BGS   C5      C6    single        1.475 0.020     1.475
BGS   C5      C4    single        1.533 0.020     1.533
BGS   C5      O5    single        1.481 0.020     1.481
BGS   C5      H5    single        0.970 0.020     1.090
BGS   C6      O6    single        1.393 0.020     1.393
BGS   C6      H61   single        0.970 0.020     1.090
BGS   C6      H62   single        0.970 0.020     1.090
BGS   C2      C1    single        1.535 0.020     1.535
BGS   C2      O2    single        1.453 0.020     1.453
BGS   C2      C3    single        1.482 0.020     1.482
BGS   C2      H2    single        0.970 0.020     1.090
BGS   C4      C3    single        1.479 0.020     1.479
BGS   C4      O4    single        1.466 0.020     1.466
BGS   C4      H4    single        0.970 0.020     1.090
BGS   C1      S1    single        1.768 0.020     1.768
BGS   C1      O5    single        1.476 0.020     1.476
BGS   C1      H1    single        0.970 0.020     1.090
BGS   S1     O1'    double        1.442 0.020     1.442
BGS   O2      HO2   single        0.850 0.020     0.980
BGS   C3      O3    single        1.479 0.020     1.479
BGS   C3      H3    single        0.970 0.020     1.090
BGS   O3      HO3   single        0.850 0.020     0.980
BGS   O4      HO4   single        0.850 0.020     0.980
BGS   O6      HO6   single        0.850 0.020     0.980
BGS   CS      HS1   single        0.970 0.020     1.090
BGS   CS      HS2   single        0.970 0.020     1.090
BGS   CS      HS3   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
BGS  H2'2    C2'     H2'1         109.55 3.000
BGS  H2'2    C2'      CS          109.53 3.000
BGS  H2'1    C2'      CS          109.36 3.000
BGS  H2'2    C2'      S1          109.48 3.000
BGS  H2'1    C2'      S1          109.46 3.000
BGS   CS     C2'      S1          109.46 3.000
BGS   H5      C5      O5          108.87 3.000
BGS   H5      C5      C4          108.98 3.000
BGS   O5      C5      C4          112.09 3.000
BGS   H5      C5      C6          109.29 3.000
BGS   O5      C5      C6          108.96 3.000
BGS   C4      C5      C6          108.60 3.000
BGS   H62     C6      H61         109.56 3.000
BGS   H62     C6      O6          109.45 3.000
BGS   H61     C6      O6          109.50 3.000
BGS   H62     C6      C5          109.44 3.000
BGS   H61     C6      C5          109.28 3.000
BGS   O6      C6      C5          109.60 3.000
BGS   H2      C2      C3          108.68 3.000
BGS   H2      C2      O2          109.32 3.000
BGS   C3      C2      O2          109.07 3.000
BGS   H2      C2      C1          108.79 3.000
BGS   C3      C2      C1          112.08 3.000
BGS   O2      C2      C1          108.87 3.000
BGS   H4      C4      O4          109.24 3.000
BGS   H4      C4      C3          108.80 3.000
BGS   O4      C4      C3          109.08 3.000
BGS   H4      C4      C5          108.72 3.000
BGS   O4      C4      C5          108.88 3.000
BGS   C3      C4      C5          112.08 3.000
BGS   H1      C1      O5          109.10 3.000
BGS   H1      C1      S1          109.30 3.000
BGS   O5      C1      S1          108.55 3.000
BGS   H1      C1      C2          108.93 3.000
BGS   O5      C1      C2          112.10 3.000
BGS   S1      C1      C2          108.83 3.000
BGS  O1'      S1      C1          111.09 3.000
BGS  O1'      S1     O2'          101.19 3.000
BGS   C1      S1     O2'          111.41 3.000
BGS  O1'      S1     C2'          111.26 3.000
BGS   C1      S1     C2'          110.30 3.000
BGS  O2'      S1     C2'          111.32 3.000
BGS   HO2     O2      C2          109.48 3.000
BGS   H3      C3      O3          109.35 3.000
BGS   H3      C3      C4          108.94 3.000
BGS   O3      C3      C4          108.78 3.000
BGS   H3      C3      C2          109.07 3.000
BGS   O3      C3      C2          108.68 3.000
BGS   C4      C3      C2          111.99 3.000
BGS   HO3     O3      C3          109.40 3.000
BGS   HO4     O4      C4          109.45 3.000
BGS   C1      O5      C5          112.14 3.000
BGS   HO6     O6      C6          109.42 3.000
BGS   HS3     CS      HS2         109.47 3.000
BGS   HS3     CS      HS1         109.46 3.000
BGS   HS2     CS      HS1         109.50 3.000
BGS   HS3     CS     C2'          109.61 3.000
BGS   HS2     CS     C2'          109.32 3.000
BGS   HS1     CS     C2'          109.47 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
BGS Var_01         CS     C2'      S1      C1         -178.48  30.0 1
BGS Var_02         HS1     CS     C2'      S1          179.82  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
BGS chir_01   C5      C6      C4      O5    positiv
BGS chir_02   C2      O2      C1      C3    negativ
BGS chir_03   C4      O4      C3      C5    negativ
BGS chir_04   C1      S1      O5      C2    positiv
BGS chir_05   C3      O3      C2      C4    positiv
