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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
MBG MBG 'METHYL-BETA-GALACTOSE ' pyranose 27 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBG
#
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
MBG C1 C CH1 0.000 0.000 0.000 0.000
MBG H1 H H 0.000 0.209 1.074 0.097
MBG O1 O O2 0.000 1.231 -0.724 -0.007
MBG C7 C CH3 0.000 1.883 -0.444 1.232
MBG H73 H H 0.000 2.061 0.597 1.310
MBG H72 H H 0.000 1.267 -0.758 2.035
MBG H71 H H 0.000 2.805 -0.963 1.271
MBG O5 O O2 0.000 -0.797 -0.429 1.102
MBG C5 C CH1 0.000 -1.926 0.437 1.182
MBG H5 H H 0.000 -1.585 1.482 1.200
MBG C4 C CH1 0.000 -2.832 0.219 -0.033
MBG H4 H H 0.000 -3.712 0.874 0.042
MBG O4 O OH1 0.000 -3.255 -1.146 -0.074
MBG HO4 H H 0.000 -3.828 -1.282 -0.841
MBG C3 C CH1 0.000 -2.050 0.554 -1.306
MBG H3 H H 0.000 -1.817 1.628 -1.324
MBG O3 O OH1 0.000 -2.832 0.215 -2.453
MBG HO3 H H 0.000 -2.336 0.428 -3.255
MBG C2 C CH1 0.000 -0.749 -0.255 -1.310
MBG H2 H H 0.000 -0.982 -1.325 -1.398
MBG O2 O OH1 0.000 0.063 0.150 -2.412
MBG HO2 H H 0.000 0.884 -0.361 -2.412
MBG C6 C CH2 0.000 -2.709 0.135 2.460
MBG H61 H H 0.000 -3.047 -0.903 2.443
MBG H62 H H 0.000 -3.576 0.797 2.521
MBG O6 O OH1 0.000 -1.867 0.345 3.596
MBG HO6 H H 0.000 -2.398 0.145 4.378
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
MBG C1 n/a O5 START
MBG H1 C1 . .
MBG O1 C1 C7 .
MBG C7 O1 H71 .
MBG H73 C7 . .
MBG H72 C7 . .
MBG H71 C7 . .
MBG O5 C1 . END
MBG C5 O5 C6 .
MBG H5 C5 . .
MBG C4 C5 C3 .
MBG H4 C4 . .
MBG O4 C4 HO4 .
MBG HO4 O4 . .
MBG C3 C4 C2 .
MBG H3 C3 . .
MBG O3 C3 HO3 .
MBG HO3 O3 . .
MBG C2 C3 O2 .
MBG H2 C2 . .
MBG O2 C2 HO2 .
MBG HO2 O2 . .
MBG C6 C5 O6 .
MBG H61 C6 . .
MBG H62 C6 . .
MBG O6 C6 . .
MBG HO6 O6 . .
MBG 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
MBG C1 C2 single 1.524 0.020
MBG O1 C1 single 1.426 0.020
MBG O5 C1 single 1.426 0.020
MBG H1 C1 single 1.099 0.020
MBG C2 C3 single 1.524 0.020
MBG O2 C2 single 1.432 0.020
MBG H2 C2 single 1.099 0.020
MBG C3 C4 single 1.524 0.020
MBG O3 C3 single 1.432 0.020
MBG H3 C3 single 1.099 0.020
MBG C4 C5 single 1.524 0.020
MBG O4 C4 single 1.432 0.020
MBG H4 C4 single 1.099 0.020
MBG C6 C5 single 1.524 0.020
MBG C5 O5 single 1.426 0.020
MBG H5 C5 single 1.099 0.020
MBG O6 C6 single 1.432 0.020
MBG H61 C6 single 1.092 0.020
MBG H62 C6 single 1.092 0.020
MBG C7 O1 single 1.426 0.020
MBG H71 C7 single 1.059 0.020
MBG H72 C7 single 1.059 0.020
MBG H73 C7 single 1.059 0.020
MBG HO2 O2 single 0.967 0.020
MBG HO3 O3 single 0.967 0.020
MBG HO4 O4 single 0.967 0.020
MBG 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
MBG H1 C1 O1 109.470 3.000
MBG H1 C1 O5 109.470 3.000
MBG O1 C1 O5 109.470 3.000
MBG H1 C1 C2 108.340 3.000
MBG O1 C1 C2 109.470 3.000
MBG O5 C1 C2 109.470 3.000
MBG C1 O1 C7 111.800 3.000
MBG O1 C7 H73 109.470 3.000
MBG O1 C7 H72 109.470 3.000
MBG O1 C7 H71 109.470 3.000
MBG H73 C7 H72 109.470 3.000
MBG H73 C7 H71 109.470 3.000
MBG H72 C7 H71 109.470 3.000
MBG C1 O5 C5 111.800 3.000
MBG O5 C5 H5 109.470 3.000
MBG O5 C5 C4 109.470 3.000
MBG O5 C5 C6 109.470 3.000
MBG H5 C5 C4 108.340 3.000
MBG H5 C5 C6 108.340 3.000
MBG C4 C5 C6 111.000 3.000
MBG C5 C4 H4 108.340 3.000
MBG C5 C4 O4 109.470 3.000
MBG C5 C4 C3 111.000 3.000
MBG H4 C4 O4 109.470 3.000
MBG H4 C4 C3 108.340 3.000
MBG O4 C4 C3 109.470 3.000
MBG C4 O4 HO4 109.470 3.000
MBG C4 C3 H3 108.340 3.000
MBG C4 C3 O3 109.470 3.000
MBG C4 C3 C2 111.000 3.000
MBG H3 C3 O3 109.470 3.000
MBG H3 C3 C2 108.340 3.000
MBG O3 C3 C2 109.470 3.000
MBG C3 O3 HO3 109.470 3.000
MBG C3 C2 H2 108.340 3.000
MBG C3 C2 O2 109.470 3.000
MBG C3 C2 C1 111.000 3.000
MBG H2 C2 O2 109.470 3.000
MBG H2 C2 C1 108.340 3.000
MBG O2 C2 C1 109.470 3.000
MBG C2 O2 HO2 109.470 3.000
MBG C5 C6 H61 109.470 3.000
MBG C5 C6 H62 109.470 3.000
MBG C5 C6 O6 109.470 3.000
MBG H61 C6 H62 107.900 3.000
MBG H61 C6 O6 109.470 3.000
MBG H62 C6 O6 109.470 3.000
MBG 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
MBG var_1 O5 C1 O1 C7 -59.852 20.000 1
MBG var_2 C1 O1 C7 H71 179.973 20.000 1
MBG var_3 C1 O5 C5 C6 180.000 20.000 1
MBG var_4 O5 C5 C4 C3 -60.000 20.000 3
MBG var_5 C5 C4 O4 HO4 179.946 20.000 1
MBG var_6 C5 C4 C3 C2 60.000 20.000 3
MBG var_7 C4 C3 O3 HO3 179.967 20.000 1
MBG var_8 C4 C3 C2 O2 180.000 20.000 3
MBG var_9 C3 C2 C1 O5 60.000 20.000 3
MBG var_10 C3 C2 O2 HO2 179.948 20.000 1
MBG var_11 O5 C5 C6 O6 60.025 20.000 3
MBG 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
MBG chir_01 C1 C2 O1 O5 positiv
MBG chir_02 C2 C1 C3 O2 negativ
MBG chir_03 C3 C2 C4 O3 positiv
MBG chir_04 C4 C3 C5 O4 positiv
MBG chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
