# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:19:43 2019
#
#   Ligand name: 4-deoxy-beta-D-xylo-hexopyranuronic acid
#   Random seed: 3628800
#   SMILES string: O[C@H]1C[C@H](O[C@@H](O)[C@@H]1O)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
GC4        GC4 '4-deoxy-beta-D-xylo-hexopyranuronic acid' d-saccharide 21 12 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_GC4
#
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
GC4         C1     C   CH1    0    .      -0.9274   -0.5312   -1.1368
GC4         C2     C   CH1    0    .       0.5916   -0.5312   -1.1368
GC4         C3     C   CH1    0    .       1.1492   -0.5312    0.2399
GC4         C4     C   CH2    0    .       0.5869    0.5714    1.0710
GC4         C5     C   CH1    0    .      -0.9388    0.5716    1.0667
GC4         O5     O   O2     0    .      -1.4900    0.5734   -0.3008
GC4         C6     C   C      0    .      -1.4260    1.7918    1.7880
GC4         O6A    O   O      0    .      -1.5715    2.8757    1.1642
GC4         O6B    O   OC    -1    .      -1.6935    1.7318    3.0168
GC4         O2     O   OH1    0    .       1.0571   -1.7086   -1.8275
GC4         O3     O   OH1    0    .       2.5954   -0.3699    0.1612
GC4         O1     O   OH1    0    .      -1.3698   -0.3838   -2.4203
GC4         H1     H   HCH1   0    .      -1.2773   -1.4789   -0.7456
GC4         H2     H   HCH1   0    .       0.9426    0.3514   -1.6577
GC4         H3     H   HCH1   0    .       0.9198   -1.4789    0.7118
GC4         H41    H   HCH2   0    .       0.9385    1.5188    0.6807
GC4         H42    H   HCH2   0    .       0.9344    0.4540    2.0903
GC4         H5     H   HCH1   0    .      -1.2902   -0.3127    1.5844
GC4         HO2    H   HOH1   0    .       1.5222   -1.4526   -2.6068
GC4         HO3    H   HOH1   0    .       3.0126   -0.9896    0.7365
GC4         HO1    H   HOH1   0    .      -2.2658   -0.6716   -2.4791
#
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
GC4   C1      C2    single        1.519 0.020     1.519
GC4   C1      O5    single        1.495 0.020     1.495
GC4   C1      O1    single        1.366 0.020     1.366
GC4   C1      H1    single        0.970 0.020     1.090
GC4   C2      C3    single        1.485 0.020     1.485
GC4   C2      O2    single        1.442 0.020     1.442
GC4   C2      H2    single        0.970 0.020     1.090
GC4   C3      C4    single        1.491 0.020     1.491
GC4   C3      O3    single        1.457 0.020     1.457
GC4   C3      H3    single        0.970 0.020     1.090
GC4   C4      C5    single        1.526 0.020     1.526
GC4   C4      H41   single        0.970 0.020     1.090
GC4   C4      H42   single        0.970 0.020     1.090
GC4   C5      O5    single        1.474 0.020     1.474
GC4   C5      C6    single        1.499 0.020     1.499
GC4   C5      H5    single        0.970 0.020     1.090
GC4   C6      O6A   deloc         1.259 0.020     1.259
GC4   C6      O6B   deloc         1.259 0.020     1.259
GC4   O2      HO2   single        0.850 0.020     0.980
GC4   O3      HO3   single        0.850 0.020     0.980
GC4   O1      HO1   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
GC4   H1      C1      O1          109.22 3.000
GC4   H1      C1      O5          108.84 3.000
GC4   O1      C1      O5          108.90 3.000
GC4   H1      C1      C2          108.84 3.000
GC4   O1      C1      C2          108.90 3.000
GC4   O5      C1      C2          112.10 3.000
GC4   H2      C2      O2          109.28 3.000
GC4   H2      C2      C3          108.91 3.000
GC4   O2      C2      C3          108.83 3.000
GC4   H2      C2      C1          108.91 3.000
GC4   O2      C2      C1          108.83 3.000
GC4   C3      C2      C1          112.05 3.000
GC4   H3      C3      O3          109.30 3.000
GC4   H3      C3      C4          108.92 3.000
GC4   O3      C3      C4          108.82 3.000
GC4   H3      C3      C2          108.92 3.000
GC4   O3      C3      C2          108.82 3.000
GC4   C4      C3      C2          112.03 3.000
GC4   H42     C4      H41         109.25 3.000
GC4   H42     C4      C5          108.87 3.000
GC4   H41     C4      C5          108.87 3.000
GC4   H42     C4      C3          108.87 3.000
GC4   H41     C4      C3          108.87 3.000
GC4   C5      C4      C3          112.07 3.000
GC4   H5      C5      C6          109.22 3.000
GC4   H5      C5      O5          108.84 3.000
GC4   C6      C5      O5          108.89 3.000
GC4   H5      C5      C4          108.84 3.000
GC4   C6      C5      C4          108.89 3.000
GC4   O5      C5      C4          112.11 3.000
GC4   C5      O5      C1          112.15 3.000
GC4   O6B     C6      O6A         120.00 3.000
GC4   O6B     C6      C5          120.00 3.000
GC4   O6A     C6      C5          120.00 3.000
GC4   HO2     O2      C2          109.48 3.000
GC4   HO3     O3      C3          109.48 3.000
GC4   HO1     O1      C1          109.48 3.000
#
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
GC4 chir_01   C1      C2      O5      O1    negativ
GC4 chir_02   C2      O2      C1      C3    negativ
GC4 chir_03   C3      O3      C2      C4    positiv
GC4 chir_04   C5      O5      C6      C4    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
GC4 plan-1     C5 0.020
GC4 plan-1     C6 0.020
GC4 plan-1    O6A 0.020
GC4 plan-1    O6B 0.020
