# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 10:52:14 2019
#
#   Ligand name: 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose
#   Random seed: 3628800
#   SMILES string: O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
#
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
SGN        SGN '2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose' saccharide 31 20 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_SGN
#
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
SGN         C1     C   CH1    0    .      -0.6810    0.2641   -1.3267
SGN         C2     C   CH1    0    .       0.8424    0.2745   -1.2867
SGN         C3     C   CH1    0    .       1.3633    0.2671    0.1029
SGN         C4     C   CH1    0    .       0.7850   -0.8506    0.9132
SGN         C5     C   CH1    0    .      -0.7453   -0.8613    0.8686
SGN         C6     C   CH2    0    .      -1.2619    0.3534    1.5863
SGN         N      N   NC1    0    .       1.3522   -0.9366   -1.9992
SGN         O1     O   OH1    0    .      -1.0874    0.1254   -2.6189
SGN         O3     O   OH1    0    .       1.0238    1.5321    0.7382
SGN         O4     O   OH1    0    .       1.2710   -2.0945    0.3977
SGN         O5     O   O2     0    .      -1.2599   -0.8556   -0.5114
SGN         O6     O   OC2    0    .      -2.0967   -0.0482    2.6477
SGN         S1     S   S      0    .       2.4246   -0.7623   -3.3239
SGN         O1S    O   OS     0    .       2.5658   -2.0558   -4.0878
SGN         O2S    O   OS     0    .       1.8453    0.1401   -4.3810
SGN         O3S    O   OS    -1    .       3.7646   -0.2584   -2.8486
SGN         S2     S   S      0    .      -3.0379    1.1406    3.3235
SGN         O4S    O   OS     0    .      -4.3031    1.3598    2.5243
SGN         O5S    O   OS     0    .      -3.6048    0.7010    4.6566
SGN         O6S    O   OS    -1    .      -2.2477    2.4188    3.4590
SGN         H1     H   HCH1   0    .      -1.0476    1.2064   -0.9367
SGN         H2     H   HCH1   0    .       1.2014    1.1656   -1.7923
SGN         H3     H   HCH1   0    .       2.4401    0.1588    0.0737
SGN         H4     H   HCH1   0    .       1.1051   -0.7404    1.9414
SGN         H5     H   HCH1   0    .      -1.1033   -1.7505    1.3712
SGN         H61    H   HCH2   0    .      -1.8263    0.9683    0.8956
SGN         H62    H   HCH2   0    .      -0.4265    0.9244    1.9792
SGN         HN     H   HNC1   0    .       1.1084   -1.8502   -1.6701
SGN         HO1    H   HOH1   0    .      -1.8393    0.6738   -2.7727
SGN         HO3    H   HOH1   0    .       1.8157    1.9855    0.9795
SGN         HO4    H   HOH1   0    .       1.6602   -2.5952    1.0977
#
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
SGN   C1      C2    single        1.524 0.020     1.524
SGN   C1      O1    single        1.362 0.020     1.362
SGN   C1      O5    single        1.501 0.020     1.501
SGN   C1      H1    single        0.970 0.020     1.090
SGN   C2      C3    single        1.484 0.020     1.484
SGN   C2      N     single        1.495 0.020     1.495
SGN   C2      H2    single        0.970 0.020     1.090
SGN   C3      C4    single        1.497 0.020     1.497
SGN   C3      O3    single        1.456 0.020     1.456
SGN   C3      H3    single        0.970 0.020     1.090
SGN   C4      C5    single        1.531 0.020     1.531
SGN   C4      O4    single        1.431 0.020     1.431
SGN   C4      H4    single        0.970 0.020     1.090
SGN   C5      C6    single        1.502 0.020     1.502
SGN   C5      O5    single        1.473 0.020     1.473
SGN   C5      H5    single        0.970 0.020     1.090
SGN   C6      O6    single        1.409 0.020     1.409
SGN   C6      H61   single        0.970 0.020     1.090
SGN   C6      H62   single        0.970 0.020     1.090
SGN   N       S1    single        1.713 0.020     1.713
SGN   N       HN    single        0.860 0.020     1.020
SGN   O1      HO1   single        0.850 0.020     0.980
SGN   O3      HO3   single        0.850 0.020     0.980
SGN   O4      HO4   single        0.850 0.020     0.980
SGN   O6      S2    single        1.660 0.020     1.660
SGN   S1      O1S   deloc         1.509 0.020     1.509
SGN   S1      O2S   deloc         1.506 0.020     1.506
SGN   S1      O3S   deloc         1.508 0.020     1.508
SGN   S2      O4S   deloc         1.512 0.020     1.512
SGN   S2      O5S   deloc         1.514 0.020     1.514
SGN   S2      O6S   deloc         1.509 0.020     1.509
#
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
SGN   H1      C1      O5          108.83 3.000
SGN   H1      C1      O1          109.21 3.000
SGN   O5      C1      O1          108.92 3.000
SGN   H1      C1      C2          108.83 3.000
SGN   O5      C1      C2          112.10 3.000
SGN   O1      C1      C2          108.90 3.000
SGN   H2      C2      N           109.28 3.000
SGN   H2      C2      C3          108.91 3.000
SGN   N       C2      C3          108.82 3.000
SGN   H2      C2      C1          108.91 3.000
SGN   N       C2      C1          108.84 3.000
SGN   C3      C2      C1          112.05 3.000
SGN   H3      C3      O3          109.30 3.000
SGN   H3      C3      C4          108.91 3.000
SGN   O3      C3      C4          108.82 3.000
SGN   H3      C3      C2          108.93 3.000
SGN   O3      C3      C2          108.81 3.000
SGN   C4      C3      C2          112.03 3.000
SGN   H4      C4      O4          109.28 3.000
SGN   H4      C4      C5          108.90 3.000
SGN   O4      C4      C5          108.84 3.000
SGN   H4      C4      C3          108.90 3.000
SGN   O4      C4      C3          108.83 3.000
SGN   C5      C4      C3          112.06 3.000
SGN   H5      C5      O5          108.83 3.000
SGN   H5      C5      C6          109.19 3.000
SGN   O5      C5      C6          108.92 3.000
SGN   H5      C5      C4          108.83 3.000
SGN   O5      C5      C4          112.11 3.000
SGN   C6      C5      C4          108.92 3.000
SGN   H62     C6      H61         109.46 3.000
SGN   H62     C6      O6          109.47 3.000
SGN   H61     C6      O6          109.48 3.000
SGN   H62     C6      C5          109.48 3.000
SGN   H61     C6      C5          109.48 3.000
SGN   O6      C6      C5          109.45 3.000
SGN   HN      N       S1          119.96 3.000
SGN   HN      N       C2          119.97 3.000
SGN   S1      N       C2          119.97 3.000
SGN   HO1     O1      C1          109.47 3.000
SGN   HO3     O3      C3          109.47 3.000
SGN   HO4     O4      C4          109.49 3.000
SGN   C5      O5      C1          112.15 3.000
SGN   S2      O6      C6          116.00 3.000
SGN   O3S     S1      O2S         111.27 3.000
SGN   O3S     S1      O1S         111.27 3.000
SGN   O2S     S1      O1S         101.21 3.000
SGN   O3S     S1      N           110.27 3.000
SGN   O2S     S1      N           111.28 3.000
SGN   O1S     S1      N           111.27 3.000
SGN   O6S     S2      O5S         111.28 3.000
SGN   O6S     S2      O4S         111.28 3.000
SGN   O5S     S2      O4S         101.20 3.000
SGN   O6S     S2      O6          110.26 3.000
SGN   O5S     S2      O6          111.27 3.000
SGN   O4S     S2      O6          111.28 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
SGN Var_01         O1S     S1      N       C2         -167.01  30.0 3
SGN Var_02         O4S     S2      O6      C6           82.94  30.0 3
SGN Var_03         H61     C6      O6      S2          -46.01  30.0 1
#
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
SGN chir_01   C1      C2      O1      O5    negativ
SGN chir_02   C2      N       C3      C1    positiv
SGN chir_03   C3      O3      C2      C4    positiv
SGN chir_04   C4      O4      C3      C5    negativ
SGN chir_05   C5      O5      C4      C6    negativ
