# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:57:09 2019
#
#   Ligand name: methyl 4-O-methyl-beta-D-glucopyranuronate
#   Random seed: 3628800
#   SMILES string: CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)OC
#
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
MCU        MCU 'methyl 4-O-methyl-beta-D-glucopyranuronate' saccharide 29 15 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_MCU
#
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
MCU         C4A    C   CH3    0    .      -2.4289   -0.3472   -1.7501
MCU         O4     O   O2     0    .      -1.0365   -0.3869   -1.6460
MCU         C4     C   CH1    0    .      -0.5430   -0.4081   -0.2596
MCU         C3     C   CH1    0    .      -0.1306   -1.7645    0.0675
MCU         O3     O   OH1    0    .      -1.3266   -2.6392    0.0601
MCU         C2     C   CH1    0    .       0.5143   -1.8546    1.3962
MCU         O2     O   OH1    0    .       0.9779   -3.1867    1.5905
MCU         C1     C   CH1    0    .       1.7249   -0.8746    1.5428
MCU         O1     O   OH1    0    .       2.1569   -0.8893    2.7601
MCU         O5     O   O2     0    .       1.2267    0.5315    1.1826
MCU         C5     C   CH1    0    .       0.5778    0.5810   -0.1335
MCU         C6     C   C      0    .       0.0235    1.9798   -0.3534
MCU         O6     O   O      0    .      -0.7727    2.4267    0.4013
MCU         O6A    O   O2     0    .       0.4418    2.7327   -1.4559
MCU         C6A    C   CH3    0    .       0.3609    4.1160   -1.2614
MCU         H1     H   HCH3   0    .      -2.7093    0.1829   -2.6555
MCU         H2     H   HCH3   0    .      -2.8180   -1.3608   -1.7885
MCU         H3     H   HCH3   0    .      -2.8424    0.1673   -0.8859
MCU         H4     H   HCH1   0    .      -1.3444   -0.1155    0.4088
MCU         H5     H   HCH1   0    .       0.5682   -2.1090   -0.6849
MCU         H6     H   HOH1   0    .      -1.0850   -3.4995   -0.2422
MCU         H7     H   HCH1   0    .      -0.2198   -1.6187    2.1571
MCU         H8     H   HOH1   0    .       0.7322   -3.4829    2.4532
MCU         H9     H   HCH1   0    .       2.5166   -1.1672    0.8630
MCU         H10    H   HOH1   0    .       3.0976   -0.8039    2.7616
MCU         H11    H   HCH1   0    .       1.3174    0.3683   -0.8948
MCU         H12    H   HCH3   0    .       0.8363    4.3779   -0.3195
MCU         H13    H   HCH3   0    .      -0.6826    4.4180   -1.2369
MCU         H14    H   HCH3   0    .       0.8667    4.6265   -2.0766
#
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
MCU   O1      C1    single        1.292 0.020     1.292
MCU   C6A     O6A   single        1.399 0.020     1.399
MCU   O5      C1    single        1.535 0.020     1.535
MCU   O5      C5    single        1.468 0.020     1.468
MCU   O6      C6    double        1.185 0.020     1.185
MCU   O6A     C6    single        1.399 0.020     1.399
MCU   C1      C2    single        1.564 0.020     1.564
MCU   C6      C5    single        1.521 0.020     1.521
MCU   C5      C4    single        1.500 0.020     1.500
MCU   C2      O2    single        1.424 0.020     1.424
MCU   C2      C3    single        1.480 0.020     1.480
MCU   C4      C3    single        1.455 0.020     1.455
MCU   C4      O4    single        1.472 0.020     1.472
MCU   C3      O3    single        1.482 0.020     1.482
MCU   O4      C4A   single        1.397 0.020     1.397
MCU   C4A     H1    single        0.970 0.020     1.090
MCU   C4A     H2    single        0.970 0.020     1.090
MCU   C4A     H3    single        0.970 0.020     1.090
MCU   C4      H4    single        0.970 0.020     1.090
MCU   C3      H5    single        0.970 0.020     1.090
MCU   O3      H6    single        0.850 0.020     0.980
MCU   C2      H7    single        0.970 0.020     1.090
MCU   O2      H8    single        0.850 0.020     0.980
MCU   C1      H9    single        0.970 0.020     1.090
MCU   O1      H10   single        0.850 0.020     0.980
MCU   C5      H11   single        0.970 0.020     1.090
MCU   C6A     H12   single        0.970 0.020     1.090
MCU   C6A     H13   single        0.970 0.020     1.090
MCU   C6A     H14   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
MCU   H3      C4A     H2          109.47 3.000
MCU   H3      C4A     H1          109.47 3.000
MCU   H2      C4A     H1          109.47 3.000
MCU   H3      C4A     O4          109.47 3.000
MCU   H2      C4A     O4          109.47 3.000
MCU   H1      C4A     O4          109.47 3.000
MCU   C4      O4      C4A         113.88 3.000
MCU   H4      C4      C5          108.82 3.000
MCU   H4      C4      C3          108.82 3.000
MCU   C5      C4      C3          112.58 3.000
MCU   H4      C4      O4          109.21 3.000
MCU   C3      C4      O4          108.68 3.000
MCU   C5      C4      O4          108.68 3.000
MCU   H5      C3      C2          108.86 3.000
MCU   H5      C3      O3          109.23 3.000
MCU   C2      C3      O3          108.68 3.000
MCU   H5      C3      C4          108.86 3.000
MCU   O3      C3      C4          108.69 3.000
MCU   C2      C3      C4          112.47 3.000
MCU   H6      O3      C3          109.47 3.000
MCU   H7      C2      C1          108.79 3.000
MCU   H7      C2      O2          109.18 3.000
MCU   C1      C2      O2          108.74 3.000
MCU   H7      C2      C3          108.79 3.000
MCU   O2      C2      C3          108.75 3.000
MCU   C1      C2      C3          112.54 3.000
MCU   H8      O2      C2          109.47 3.000
MCU   H9      C1      O5          109.71 3.000
MCU   H9      C1      O1          110.11 3.000
MCU   O5      C1      O1          109.89 3.000
MCU   H9      C1      C2          109.72 3.000
MCU   O5      C1      C2          107.50 3.000
MCU   O1      C1      C2          109.88 3.000
MCU   H10     O1      C1          109.48 3.000
MCU   C5      O5      C1          112.63 3.000
MCU   H11     C5      C6          109.15 3.000
MCU   H11     C5      O5          108.77 3.000
MCU   C6      C5      O5          108.77 3.000
MCU   H11     C5      C4          108.77 3.000
MCU   C6      C5      C4          108.78 3.000
MCU   O5      C5      C4          112.54 3.000
MCU   O6A     C6      O6          120.00 3.000
MCU   O6A     C6      C5          120.00 3.000
MCU   O6      C6      C5          120.00 3.000
MCU   C6A     O6A     C6          113.90 3.000
MCU   H14     C6A     H13         109.47 3.000
MCU   H14     C6A     H12         109.47 3.000
MCU   H13     C6A     H12         109.47 3.000
MCU   H14     C6A     O6A         109.46 3.000
MCU   H13     C6A     O6A         109.47 3.000
MCU   H12     C6A     O6A         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
MCU Var_01         H1      C4A     O4      C4          149.66  30.0 3
MCU Var_02         H12     C6A     O6A     C6           49.70  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
MCU chir_01   C4      C5      C3      O4    positiv
MCU chir_02   C3      O3      C4      C2    negativ
MCU chir_03   C2      O2      C3      C1    positiv
MCU chir_04   C1      O5      O1      C2    negativ
MCU chir_05   C5      O5      C4      C6    negativ
#
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
MCU plan-1     C5 0.020
MCU plan-1     C6 0.020
MCU plan-1     O6 0.020
MCU plan-1    O6A 0.020
