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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
MGL MGL 'O1-METHYL-GLUCOSE ' pyranose 27 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MGL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
MGL C1 C CH1 0.000 0.000 0.000 0.000
MGL H1 H H 0.000 0.068 -1.094 -0.083
MGL O1 O O2 0.000 1.306 0.543 0.196
MGL C7 C CH3 0.000 2.086 0.168 -0.942
MGL H73 H H 0.000 2.124 -0.888 -1.012
MGL H72 H H 0.000 1.644 0.564 -1.819
MGL H71 H H 0.000 3.068 0.550 -0.839
MGL O5 O O2 0.000 -0.560 0.531 -1.199
MGL C5 C CH1 0.000 -1.776 -0.166 -1.454
MGL H5 H H 0.000 -1.587 -1.248 -1.439
MGL C4 C CH1 0.000 -2.808 0.183 -0.380
MGL H4 H H 0.000 -2.982 1.269 -0.378
MGL O4 O OH1 0.000 -4.035 -0.495 -0.656
MGL HO4 H H 0.000 -4.686 -0.272 0.024
MGL C3 C CH1 0.000 -2.274 -0.252 0.988
MGL H3 H H 0.000 -2.199 -1.348 1.022
MGL O3 O OH1 0.000 -3.159 0.199 2.014
MGL HO3 H H 0.000 -2.820 -0.077 2.876
MGL C2 C CH1 0.000 -0.887 0.365 1.192
MGL H2 H H 0.000 -0.977 1.458 1.262
MGL O2 O OH1 0.000 -0.308 -0.145 2.393
MGL HO2 H H 0.000 0.567 0.245 2.519
MGL C6 C CH2 0.000 -2.315 0.236 -2.828
MGL H61 H H 0.000 -2.502 1.312 -2.843
MGL H62 H H 0.000 -3.248 -0.297 -3.022
MGL O6 O OH1 0.000 -1.356 -0.096 -3.832
MGL HO6 H H 0.000 -1.735 0.173 -4.680
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
MGL C1 n/a O5 START
MGL H1 C1 . .
MGL O1 C1 C7 .
MGL C7 O1 H71 .
MGL H73 C7 . .
MGL H72 C7 . .
MGL H71 C7 . .
MGL O5 C1 . END
MGL C5 O5 C6 .
MGL H5 C5 . .
MGL C4 C5 C3 .
MGL H4 C4 . .
MGL O4 C4 HO4 .
MGL HO4 O4 . .
MGL C3 C4 C2 .
MGL H3 C3 . .
MGL O3 C3 HO3 .
MGL HO3 O3 . .
MGL C2 C3 O2 .
MGL H2 C2 . .
MGL O2 C2 HO2 .
MGL HO2 O2 . .
MGL C6 C5 O6 .
MGL H61 C6 . .
MGL H62 C6 . .
MGL O6 C6 . .
MGL HO6 O6 . .
MGL C1 C2 . ADD
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
MGL C1 C2 single 1.524 0.020
MGL O1 C1 single 1.426 0.020
MGL O5 C1 single 1.426 0.020
MGL H1 C1 single 1.099 0.020
MGL C2 C3 single 1.524 0.020
MGL O2 C2 single 1.432 0.020
MGL H2 C2 single 1.099 0.020
MGL C3 C4 single 1.524 0.020
MGL O3 C3 single 1.432 0.020
MGL H3 C3 single 1.099 0.020
MGL C4 C5 single 1.524 0.020
MGL O4 C4 single 1.432 0.020
MGL H4 C4 single 1.099 0.020
MGL C6 C5 single 1.524 0.020
MGL C5 O5 single 1.426 0.020
MGL H5 C5 single 1.099 0.020
MGL O6 C6 single 1.432 0.020
MGL H61 C6 single 1.092 0.020
MGL H62 C6 single 1.092 0.020
MGL C7 O1 single 1.426 0.020
MGL H71 C7 single 1.059 0.020
MGL H72 C7 single 1.059 0.020
MGL H73 C7 single 1.059 0.020
MGL HO2 O2 single 0.967 0.020
MGL HO3 O3 single 0.967 0.020
MGL HO4 O4 single 0.967 0.020
MGL HO6 O6 single 0.967 0.020
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
MGL H1 C1 O1 109.470 3.000
MGL H1 C1 O5 109.470 3.000
MGL O1 C1 O5 109.470 3.000
MGL H1 C1 C2 108.340 3.000
MGL O1 C1 C2 109.470 3.000
MGL O5 C1 C2 109.470 3.000
MGL C1 O1 C7 111.800 3.000
MGL O1 C7 H73 109.470 3.000
MGL O1 C7 H72 109.470 3.000
MGL O1 C7 H71 109.470 3.000
MGL H73 C7 H72 109.470 3.000
MGL H73 C7 H71 109.470 3.000
MGL H72 C7 H71 109.470 3.000
MGL C1 O5 C5 111.800 3.000
MGL O5 C5 H5 109.470 3.000
MGL O5 C5 C4 109.470 3.000
MGL O5 C5 C6 109.470 3.000
MGL H5 C5 C4 108.340 3.000
MGL H5 C5 C6 108.340 3.000
MGL C4 C5 C6 111.000 3.000
MGL C5 C4 H4 108.340 3.000
MGL C5 C4 O4 109.470 3.000
MGL C5 C4 C3 111.000 3.000
MGL H4 C4 O4 109.470 3.000
MGL H4 C4 C3 108.340 3.000
MGL O4 C4 C3 109.470 3.000
MGL C4 O4 HO4 109.470 3.000
MGL C4 C3 H3 108.340 3.000
MGL C4 C3 O3 109.470 3.000
MGL C4 C3 C2 111.000 3.000
MGL H3 C3 O3 109.470 3.000
MGL H3 C3 C2 108.340 3.000
MGL O3 C3 C2 109.470 3.000
MGL C3 O3 HO3 109.470 3.000
MGL C3 C2 H2 108.340 3.000
MGL C3 C2 O2 109.470 3.000
MGL C3 C2 C1 111.000 3.000
MGL H2 C2 O2 109.470 3.000
MGL H2 C2 C1 108.340 3.000
MGL O2 C2 C1 109.470 3.000
MGL C2 O2 HO2 109.470 3.000
MGL C5 C6 H61 109.470 3.000
MGL C5 C6 H62 109.470 3.000
MGL C5 C6 O6 109.470 3.000
MGL H61 C6 H62 107.900 3.000
MGL H61 C6 O6 109.470 3.000
MGL H62 C6 O6 109.470 3.000
MGL C6 O6 HO6 109.470 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
MGL var_1 O5 C1 O1 C7 -59.775 20.000 1
MGL var_2 C1 O1 C7 H71 -179.961 20.000 1
MGL var_3 C1 O5 C5 C6 180.000 20.000 1
MGL var_4 O5 C5 C4 C3 -60.000 20.000 3
MGL var_5 C5 C4 O4 HO4 -179.971 20.000 1
MGL var_6 C5 C4 C3 C2 60.000 20.000 3
MGL var_7 C4 C3 O3 HO3 -179.987 20.000 1
MGL var_8 C4 C3 C2 O2 180.000 20.000 3
MGL var_9 C3 C2 C1 O5 60.000 20.000 3
MGL var_10 C3 C2 O2 HO2 179.988 20.000 1
MGL var_11 O5 C5 C6 O6 59.974 20.000 3
MGL var_1 C5 O5 C1 C2 0.000 20.000 1
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
MGL chir_01 C1 C2 O1 O5 positiv
MGL chir_02 C2 C1 C3 O2 negativ
MGL chir_03 C3 C2 C4 O3 positiv
MGL chir_04 C4 C3 C5 O4 negativ
MGL chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
