# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:12:12 2019
#
#   Ligand name: 2-O-sulfo-beta-L-altropyranuronic 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
IDU        IDU '2-O-sulfo-beta-L-altropyranuronic acid' ligand 25 17 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_IDU
#
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
IDU         O1     O   OH1    0    .      -1.9185    1.6961   -0.1287
IDU         C1     C   CH1    0    .       0.2197   -0.7768    1.2211
IDU         C2     C   CH1    0    .      -0.2579   -0.7390   -0.2345
IDU         C3     C   CH1    0    .       0.0453    0.5716   -0.8915
IDU         C4     C   CH1    0    .      -0.4720    1.7247   -0.1031
IDU         C5     C   CH1    0    .       0.0046    1.6835    1.3652
IDU         C6     C   C      0    .       1.4624    1.9168    1.4005
IDU         O2     O   OC2    0    .       0.3909   -1.7909   -0.9641
IDU         O3     O   OH1    0    .      -0.5659    0.5925   -2.2165
IDU         O5     O   O2     0    .      -0.2964    0.3827    2.0143
IDU         O61    O   O      0    .       2.0471    2.5153    0.4025
IDU         O62    O   OC    -1    .       2.1095    1.6753    2.4534
IDU         S      S   S      0    .      -0.5787   -3.1019   -1.3968
IDU         O1S    O   OS     0    .       0.2136   -4.1408   -2.1480
IDU         O2S    O   OS     0    .      -1.0187   -3.8907   -0.1787
IDU         O3S    O   OS    -1    .      -1.7638   -2.6315   -2.1998
IDU         O4     O   OH1    0    .       1.6036   -0.7571    1.2391
IDU         HO1    H   HOH1   0    .      -2.2681    2.6217   -0.2231
IDU         H1     H   HCH1   0    .      -0.1266   -1.6837    1.6753
IDU         H2     H   HCH1   0    .      -1.3369   -0.9008   -0.2558
IDU         H3     H   HCH1   0    .       1.0939    0.6706   -0.9905
IDU         H4     H   HCH1   0    .      -0.1324    2.6198   -0.5461
IDU         H5     H   HCH1   0    .      -0.4815    2.4502    1.9028
IDU         HO3    H   HOH1   0    .       0.1075    0.8028   -2.8771
IDU         H10    H   HOH1   0    .       1.9195   -1.5105    1.6801
#
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
IDU   O1      C4    single        1.447 0.020     1.447
IDU   O1      HO1   single        0.850 0.020     0.980
IDU   C1      C2    single        1.533 0.020     1.533
IDU   C1      O5    single        1.497 0.020     1.497
IDU   C1      O4    single        1.384 0.020     1.384
IDU   C1      H1    single        0.970 0.020     1.090
IDU   C2      C3    single        1.497 0.020     1.497
IDU   C2      O2    single        1.435 0.020     1.435
IDU   C2      H2    single        0.970 0.020     1.090
IDU   C3      C4    single        1.490 0.020     1.490
IDU   C3      O3    single        1.459 0.020     1.459
IDU   C3      H3    single        0.970 0.020     1.090
IDU   C4      C5    single        1.544 0.020     1.544
IDU   C4      H4    single        0.970 0.020     1.090
IDU   C5      C6    single        1.477 0.020     1.477
IDU   C5      O5    single        1.485 0.020     1.485
IDU   C5      H5    single        0.970 0.020     1.090
IDU   C6      O61   deloc         1.302 0.020     1.302
IDU   C6      O62   deloc         1.259 0.020     1.259
IDU   O2      S     single        1.687 0.020     1.687
IDU   O3      HO3   single        0.850 0.020     0.980
IDU   S       O1S   deloc         1.507 0.020     1.507
IDU   S       O2S   deloc         1.516 0.020     1.516
IDU   S       O3S   deloc         1.507 0.020     1.507
IDU   O4      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
IDU   HO1     O1      C4          109.57 3.000
IDU   H1      C1      O4          109.25 3.000
IDU   H1      C1      O5          108.64 3.000
IDU   O4      C1      O5          109.08 3.000
IDU   H1      C1      C2          108.83 3.000
IDU   O4      C1      C2          108.88 3.000
IDU   O5      C1      C2          112.13 3.000
IDU   H2      C2      O2          109.17 3.000
IDU   H2      C2      C3          108.76 3.000
IDU   O2      C2      C3          109.09 3.000
IDU   H2      C2      C1          108.85 3.000
IDU   O2      C2      C1          108.90 3.000
IDU   C3      C2      C1          112.04 3.000
IDU   H3      C3      O3          109.19 3.000
IDU   H3      C3      C4          108.75 3.000
IDU   O3      C3      C4          108.90 3.000
IDU   H3      C3      C2          108.89 3.000
IDU   O3      C3      C2          109.04 3.000
IDU   C4      C3      C2          112.03 3.000
IDU   H4      C4      C5          108.82 3.000
IDU   H4      C4      C3          108.83 3.000
IDU   C5      C4      C3          112.05 3.000
IDU   H4      C4      O1          109.34 3.000
IDU   C5      C4      O1          108.96 3.000
IDU   C3      C4      O1          108.81 3.000
IDU   H5      C5      O5          108.70 3.000
IDU   H5      C5      C6          109.13 3.000
IDU   O5      C5      C6          109.16 3.000
IDU   H5      C5      C4          108.84 3.000
IDU   O5      C5      C4          112.12 3.000
IDU   C6      C5      C4          108.86 3.000
IDU   O62     C6      O61         119.88 3.000
IDU   O62     C6      C5          119.80 3.000
IDU   O61     C6      C5          119.84 3.000
IDU   S       O2      C2          116.11 3.000
IDU   HO3     O3      C3          109.38 3.000
IDU   C5      O5      C1          112.16 3.000
IDU   O3S     S       O2S         111.24 3.000
IDU   O3S     S       O1S         111.29 3.000
IDU   O2S     S       O1S         101.21 3.000
IDU   O3S     S       O2          110.25 3.000
IDU   O2S     S       O2          111.40 3.000
IDU   O1S     S       O2          111.19 3.000
IDU   H10     O4      C1          109.55 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
IDU Var_01         O1S     S       O2      C2         -179.65  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
IDU chir_01   C1      C2      O5      O4    positiv
IDU chir_02   C2      O2      C3      C1    positiv
IDU chir_03   C3      O3      C2      C4    positiv
IDU chir_04   C4      O1      C3      C5    positiv
IDU 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
IDU plan-1     C5 0.020
IDU plan-1     C6 0.020
IDU plan-1    O61 0.020
IDU plan-1    O62 0.020
