# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:51:31 2019
#
#   Ligand name: 2-O-sulfo-alpha-L-gulopyranuronic acid
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O[S](O)(=O)=O)C(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
IDX        IDX '2-O-sulfo-alpha-L-gulopyranuronic acid' ligand 25 17 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_IDX
#
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
IDX         C1     C   CH1    0    .      -1.2743   -0.4194   -0.7402
IDX         C2     C   CH1    0    .       0.2146   -0.4257   -0.7667
IDX         C3     C   CH1    0    .       0.7970   -0.4141    0.5659
IDX         C4     C   CH1    0    .       0.2820    0.6973    1.3992
IDX         C5     C   CH1    0    .      -1.2705    0.7012    1.4941
IDX         C6     C   C      0    .      -1.7134   -0.4477    2.1925
IDX         O2     O   OC2    0    .       0.6800    0.7720   -1.4971
IDX         O3     O   OH1    0    .       2.2663   -0.2723    0.4408
IDX         O5     O   O2     0    .      -1.8196    0.6860    0.0639
IDX         O61    O   OC    -1    .      -1.0410   -0.8957    3.1580
IDX         O62    O   O      0    .      -2.7832   -1.0177    1.8523
IDX         S      S   S      0    .       1.4964    0.4890   -2.9061
IDX         O1S    O   OS     0    .       2.9864    0.4181   -2.6714
IDX         O2S    O   OS    -1    .       0.9845   -0.7706   -3.5629
IDX         O3S    O   OS     0    .       1.4026    1.6713   -3.8407
IDX         O9     O   OH1    0    .      -1.7469   -0.2989   -2.0494
IDX         H1     H   HCH1   0    .      -1.6195   -1.3575   -0.3226
IDX         H2     H   HCH1   0    .       0.5512   -1.3140   -1.2876
IDX         H3     H   HCH1   0    .       0.5695   -1.3532    1.0555
IDX         O10    O   OH1    0    .       0.8220    0.5723    2.7155
IDX         H4     H   HCH1   0    .       0.6078    1.6364    0.9685
IDX         H5     H   HCH1   0    .      -1.6030    1.5976    2.0034
IDX         HO3    H   HOH1   0    .       2.6885   -1.0189    0.8324
IDX         H9     H   HOH1   0    .      -2.6235   -0.6466   -2.1009
IDX         H10    H   HOH1   0    .       1.1461    1.4111    3.0037
#
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
IDX   C1      O5    single        1.472 0.020     1.472
IDX   C1      O9    single        1.397 0.020     1.397
IDX   C1      H1    single        0.970 0.020     1.090
IDX   C2      C1    single        1.489 0.020     1.489
IDX   C2      O2    single        1.478 0.020     1.478
IDX   C2      H2    single        0.970 0.020     1.090
IDX   C3      C2    single        1.454 0.020     1.454
IDX   C3      C4    single        1.481 0.020     1.481
IDX   C3      H3    single        0.970 0.020     1.090
IDX   C4      C5    single        1.555 0.020     1.555
IDX   C4      O10   single        1.428 0.020     1.428
IDX   C4      H4    single        0.970 0.020     1.090
IDX   C5      C6    single        1.416 0.020     1.416
IDX   C5      O5    single        1.532 0.020     1.532
IDX   C5      H5    single        0.970 0.020     1.090
IDX   C6      O61   deloc         1.259 0.020     1.259
IDX   O2      S     single        1.653 0.020     1.653
IDX   O3      C3    single        1.481 0.020     1.481
IDX   O3      HO3   single        0.850 0.020     0.980
IDX   O62     C6    deloc         1.259 0.020     1.259
IDX   S       O1S   deloc         1.510 0.020     1.510
IDX   S       O2S   deloc         1.510 0.020     1.510
IDX   O3S     S     deloc         1.510 0.020     1.510
IDX   O9      H9    single        0.850 0.020     0.980
IDX   O10     H10   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
IDX   H1      C1      O9          109.16 3.000
IDX   H1      C1      O5          108.77 3.000
IDX   O9      C1      O5          108.78 3.000
IDX   H1      C1      C2          108.77 3.000
IDX   O9      C1      C2          108.78 3.000
IDX   O5      C1      C2          112.54 3.000
IDX   H2      C2      O2          109.21 3.000
IDX   H2      C2      C3          108.83 3.000
IDX   O2      C2      C3          108.68 3.000
IDX   C3      C2      C1          112.58 3.000
IDX   H2      C2      C1          108.83 3.000
IDX   O2      C2      C1          108.68 3.000
IDX   H3      C3      O3          109.23 3.000
IDX   O3      C3      C4          108.69 3.000
IDX   H3      C3      C4          108.85 3.000
IDX   O3      C3      C2          108.69 3.000
IDX   H3      C3      C2          108.85 3.000
IDX   C4      C3      C2          112.47 3.000
IDX   H4      C4      O10         109.18 3.000
IDX   H4      C4      C5          108.80 3.000
IDX   O10     C4      C5          108.74 3.000
IDX   H4      C4      C3          108.80 3.000
IDX   O10     C4      C3          108.74 3.000
IDX   C5      C4      C3          112.53 3.000
IDX   H5      C5      O5          109.71 3.000
IDX   H5      C5      C6          110.10 3.000
IDX   O5      C5      C6          109.90 3.000
IDX   H5      C5      C4          109.71 3.000
IDX   O5      C5      C4          107.50 3.000
IDX   C6      C5      C4          109.90 3.000
IDX   O62     C6      O61         120.00 3.000
IDX   O62     C6      C5          120.00 3.000
IDX   O61     C6      C5          120.00 3.000
IDX   S       O2      C2          115.98 3.000
IDX   HO3     O3      C3          109.47 3.000
IDX   C5      O5      C1          112.63 3.000
IDX   O3S     S       O2S         111.28 3.000
IDX   O3S     S       O1S         101.20 3.000
IDX   O2S     S       O1S         111.28 3.000
IDX   O3S     S       O2          111.28 3.000
IDX   O2S     S       O2          110.25 3.000
IDX   O1S     S       O2          111.28 3.000
IDX   H9      O9      C1          109.47 3.000
IDX   H10     O10     C4          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
IDX Var_01         O1S     S       O2      C2          -92.52  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
IDX chir_01   C1      O5      O9      C2    negativ
IDX chir_02   C2      O2      C3      C1    negativ
IDX chir_03   C3      O3      C2      C4    positiv
IDX chir_04   C4      O10     C3      C5    negativ
IDX chir_05   C5      O5      C4      C6    positiv
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
IDX plan-1     C5 0.020
IDX plan-1     C6 0.020
IDX plan-1    O61 0.020
IDX plan-1    O62 0.020
