# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:15:49 2019
#
#   Ligand name: methyl 6-deoxy-beta-L-galactopyranoside
#   Random seed: 3628800
#   SMILES string: CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
#
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
MFB        MFB 'methyl 6-deoxy-beta-L-galactopyranoside' l-saccharide 26 12 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_MFB
#
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
MFB         C1     C   CH1    0    .      -0.5525    0.5207   -0.9707
MFB         C2     C   CH1    0    .       0.9701    0.5207   -0.9707
MFB         C3     C   CH1    0    .       1.5271    0.5207    0.4044
MFB         C4     C   CH1    0    .       0.9620   -0.5873    1.2397
MFB         C5     C   CH1    0    .      -0.5678   -0.5876    1.2351
MFB         C6     C   CH3    0    .      -1.0552   -1.8078    1.9570
MFB         O1     O   O2     0    .      -0.9939    0.3747   -2.2499
MFB         O2     O   OH1    0    .       1.4350    1.6972   -1.6606
MFB         O3     O   OH1    0    .       2.9707    0.3601    0.3259
MFB         O4     O   OH1    0    .       1.4250   -1.8360    0.7237
MFB         O5     O   O2     0    .      -1.1179   -0.5895   -0.1305
MFB         CM     C   CH3    0    .      -2.2746    0.9115   -2.4754
MFB         H1     H   HCH1   0    .      -0.9020    1.4683   -0.5790
MFB         H2     H   HCH1   0    .       1.3212   -0.3618   -1.4917
MFB         H3     H   HCH1   0    .       1.2975    1.4684    0.8764
MFB         H4     H   HCH1   0    .       1.3098   -0.4706    2.2590
MFB         H5     H   HCH1   0    .      -0.9192    0.2969    1.7525
MFB         H61    H   HCH3   0    .      -0.5886   -1.8602    2.9333
MFB         H62    H   HCH3   0    .      -0.7985   -2.6919    1.3861
MFB         H63    H   HCH3   0    .      -2.1309   -1.7528    2.0734
MFB         HO2    H   HOH1   0    .       1.1116    2.4670   -1.2225
MFB         HO3    H   HOH1   0    .       3.3903    1.0384    0.8287
MFB         HO4    H   HOH1   0    .       1.9911   -2.2469    1.3560
MFB         HM1    H   HCH3   0    .      -3.0019    0.1092   -2.5075
MFB         HM2    H   HCH3   0    .      -2.2820    1.4434   -3.4191
MFB         HM3    H   HCH3   0    .      -2.5261    1.5951   -1.6736
#
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
MFB   C1      C2    single        1.523 0.020     1.523
MFB   C1      O1    single        1.361 0.020     1.361
MFB   C1      O5    single        1.503 0.020     1.503
MFB   C1      H1    single        0.970 0.020     1.090
MFB   C2      C3    single        1.484 0.020     1.484
MFB   C2      O2    single        1.441 0.020     1.441
MFB   C2      H2    single        0.970 0.020     1.090
MFB   C3      C4    single        1.498 0.020     1.498
MFB   C3      O3    single        1.455 0.020     1.455
MFB   C3      H3    single        0.970 0.020     1.090
MFB   C4      C5    single        1.530 0.020     1.530
MFB   C4      O4    single        1.428 0.020     1.428
MFB   C4      H4    single        0.970 0.020     1.090
MFB   C5      C6    single        1.499 0.020     1.499
MFB   C5      O5    single        1.472 0.020     1.472
MFB   C5      H5    single        0.970 0.020     1.090
MFB   C6      H61   single        0.970 0.020     1.090
MFB   C6      H62   single        0.970 0.020     1.090
MFB   C6      H63   single        0.970 0.020     1.090
MFB   O1      CM    single        1.407 0.020     1.407
MFB   O2      HO2   single        0.850 0.020     0.980
MFB   O3      HO3   single        0.850 0.020     0.980
MFB   O4      HO4   single        0.850 0.020     0.980
MFB   CM      HM1   single        0.970 0.020     1.090
MFB   CM      HM2   single        0.970 0.020     1.090
MFB   CM      HM3   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
MFB   H1      C1      O5          108.83 3.000
MFB   H1      C1      O1          109.21 3.000
MFB   O5      C1      O1          108.91 3.000
MFB   H1      C1      C2          108.83 3.000
MFB   O5      C1      C2          112.10 3.000
MFB   O1      C1      C2          108.93 3.000
MFB   H2      C2      O2          109.28 3.000
MFB   H2      C2      C3          108.91 3.000
MFB   O2      C2      C3          108.82 3.000
MFB   H2      C2      C1          108.91 3.000
MFB   O2      C2      C1          108.82 3.000
MFB   C3      C2      C1          112.05 3.000
MFB   H3      C3      O3          109.29 3.000
MFB   H3      C3      C4          108.92 3.000
MFB   O3      C3      C4          108.82 3.000
MFB   H3      C3      C2          108.92 3.000
MFB   O3      C3      C2          108.82 3.000
MFB   C4      C3      C2          112.03 3.000
MFB   H4      C4      O4          109.27 3.000
MFB   H4      C4      C5          108.89 3.000
MFB   O4      C4      C5          108.84 3.000
MFB   H4      C4      C3          108.89 3.000
MFB   O4      C4      C3          108.84 3.000
MFB   C5      C4      C3          112.06 3.000
MFB   H5      C5      O5          108.83 3.000
MFB   H5      C5      C6          109.21 3.000
MFB   O5      C5      C6          108.92 3.000
MFB   H5      C5      C4          108.83 3.000
MFB   O5      C5      C4          112.11 3.000
MFB   C6      C5      C4          108.89 3.000
MFB   H63     C6      H62         109.47 3.000
MFB   H63     C6      H61         109.47 3.000
MFB   H62     C6      H61         109.47 3.000
MFB   H63     C6      C5          109.47 3.000
MFB   H62     C6      C5          109.47 3.000
MFB   H61     C6      C5          109.47 3.000
MFB   CM      O1      C1          113.89 3.000
MFB   HO2     O2      C2          109.48 3.000
MFB   HO3     O3      C3          109.48 3.000
MFB   HO4     O4      C4          109.48 3.000
MFB   C5      O5      C1          112.15 3.000
MFB   HM3     CM      HM2         109.47 3.000
MFB   HM3     CM      HM1         109.48 3.000
MFB   HM2     CM      HM1         109.47 3.000
MFB   HM3     CM      O1          109.48 3.000
MFB   HM2     CM      O1          109.47 3.000
MFB   HM1     CM      O1          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
MFB Var_01         HM1     CM      O1      C1         -102.74  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
MFB chir_01   C1      C2      O1      O5    negativ
MFB chir_02   C2      O2      C1      C3    positiv
MFB chir_03   C3      O3      C2      C4    negativ
MFB chir_04   C4      O4      C5      C3    positiv
MFB chir_05   C5      O5      C4      C6    positiv
