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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
M8C M8C 'METHYL ALPHA-D-GALACTOPYRANURONATE ' pyranose 26 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M8C
#
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
M8C C1 C CH1 0.000 0.000 0.000 0.000
M8C H1 H H 0.000 0.808 0.650 0.365
M8C O1 O OH1 0.000 -0.201 0.280 -1.386
M8C HO1 H H 0.000 0.655 0.330 -1.831
M8C O5 O O2 0.000 -1.173 0.272 0.773
M8C C5 C CH1 0.000 -2.278 -0.562 0.425
M8C H5 H H 0.000 -2.536 -0.402 -0.632
M8C C6 C C 0.000 -3.414 -0.113 1.286
M8C O6B O O2 -0.500 -4.442 -0.762 0.993
M8C CH3 C CH3 0.000 -5.706 -0.491 1.720
M8C HH33 H H 0.000 -5.543 -0.543 2.770
M8C HH32 H H 0.000 -6.067 0.480 1.478
M8C HH31 H H 0.000 -6.445 -1.207 1.453
M8C O6A O O -0.500 -3.322 0.777 2.160
M8C C4 C CH1 0.000 -1.955 -2.037 0.650
M8C H4 H H 0.000 -2.804 -2.657 0.328
M8C O4 O OH1 0.000 -1.704 -2.247 2.043
M8C HO4 H H 0.000 -0.838 -2.660 2.156
M8C C3 C CH1 0.000 -0.704 -2.418 -0.148
M8C H3 H H 0.000 -0.929 -2.355 -1.222
M8C O3 O OH1 0.000 -0.340 -3.757 0.176
M8C HO3 H H 0.000 -0.498 -3.913 1.117
M8C C2 C CH1 0.000 0.442 -1.457 0.182
M8C H2 H H 0.000 0.740 -1.608 1.229
M8C O2 O OH1 0.000 1.564 -1.711 -0.655
M8C HO2 H H 0.000 2.189 -2.283 -0.190
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
M8C C1 n/a O5 START
M8C H1 C1 . .
M8C O1 C1 HO1 .
M8C HO1 O1 . .
M8C O5 C1 . END
M8C C5 O5 C4 .
M8C H5 C5 . .
M8C C6 C5 O6A .
M8C O6B C6 CH3 .
M8C CH3 O6B HH31 .
M8C HH33 CH3 . .
M8C HH32 CH3 . .
M8C HH31 CH3 . .
M8C O6A C6 . .
M8C C4 C5 C3 .
M8C H4 C4 . .
M8C O4 C4 HO4 .
M8C HO4 O4 . .
M8C C3 C4 C2 .
M8C H3 C3 . .
M8C O3 C3 HO3 .
M8C HO3 O3 . .
M8C C2 C3 O2 .
M8C H2 C2 . .
M8C O2 C2 HO2 .
M8C HO2 O2 . .
M8C 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
M8C O5 C1 single 1.426 0.020
M8C C1 C2 single 1.524 0.020
M8C O1 C1 single 1.432 0.020
M8C H1 C1 single 1.099 0.020
M8C O2 C2 single 1.432 0.020
M8C C2 C3 single 1.524 0.020
M8C H2 C2 single 1.099 0.020
M8C O3 C3 single 1.432 0.020
M8C C3 C4 single 1.524 0.020
M8C H3 C3 single 1.099 0.020
M8C O4 C4 single 1.432 0.020
M8C HO4 O4 single 0.967 0.020
M8C C5 O5 single 1.426 0.020
M8C C6 C5 single 1.500 0.020
M8C C4 C5 single 1.524 0.020
M8C H5 C5 single 1.099 0.020
M8C O6A C6 deloc 1.220 0.020
M8C O6B C6 deloc 1.454 0.020
M8C CH3 O6B single 1.426 0.020
M8C HH31 CH3 single 1.059 0.020
M8C HH32 CH3 single 1.059 0.020
M8C HH33 CH3 single 1.059 0.020
M8C H4 C4 single 1.099 0.020
M8C HO3 O3 single 0.967 0.020
M8C HO2 O2 single 0.967 0.020
M8C HO1 O1 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
M8C H1 C1 O1 109.470 3.000
M8C H1 C1 O5 109.470 3.000
M8C O1 C1 O5 109.470 3.000
M8C H1 C1 C2 108.340 3.000
M8C O1 C1 C2 109.470 3.000
M8C O5 C1 C2 109.470 3.000
M8C C1 O1 HO1 109.470 3.000
M8C C1 O5 C5 111.800 3.000
M8C O5 C5 H5 109.470 3.000
M8C O5 C5 C6 109.470 3.000
M8C O5 C5 C4 109.470 3.000
M8C H5 C5 C6 108.810 3.000
M8C H5 C5 C4 108.340 3.000
M8C C6 C5 C4 109.470 3.000
M8C C5 C6 O6B 120.000 3.000
M8C C5 C6 O6A 120.500 3.000
M8C O6B C6 O6A 119.000 3.000
M8C C6 O6B CH3 120.000 3.000
M8C O6B CH3 HH33 109.470 3.000
M8C O6B CH3 HH32 109.470 3.000
M8C O6B CH3 HH31 109.470 3.000
M8C HH33 CH3 HH32 109.470 3.000
M8C HH33 CH3 HH31 109.470 3.000
M8C HH32 CH3 HH31 109.470 3.000
M8C C5 C4 H4 108.340 3.000
M8C C5 C4 O4 109.470 3.000
M8C C5 C4 C3 111.000 3.000
M8C H4 C4 O4 109.470 3.000
M8C H4 C4 C3 108.340 3.000
M8C O4 C4 C3 109.470 3.000
M8C C4 O4 HO4 109.470 3.000
M8C C4 C3 H3 108.340 3.000
M8C C4 C3 O3 109.470 3.000
M8C C4 C3 C2 111.000 3.000
M8C H3 C3 O3 109.470 3.000
M8C H3 C3 C2 108.340 3.000
M8C O3 C3 C2 109.470 3.000
M8C C3 O3 HO3 109.470 3.000
M8C C3 C2 H2 108.340 3.000
M8C C3 C2 O2 109.470 3.000
M8C C3 C2 C1 111.000 3.000
M8C H2 C2 O2 109.470 3.000
M8C H2 C2 C1 108.340 3.000
M8C O2 C2 C1 109.470 3.000
M8C C2 O2 HO2 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
M8C var_1 O5 C1 O1 HO1 164.071 20.000 1
M8C var_2 C1 O5 C5 C4 60.000 20.000 1
M8C var_3 O5 C5 C6 O6A -3.061 20.000 3
M8C var_4 C5 C6 O6B CH3 179.981 20.000 1
M8C var_5 C6 O6B CH3 HH31 -172.263 20.000 1
M8C var_6 O5 C5 C4 C3 -60.000 20.000 3
M8C var_7 C5 C4 O4 HO4 -125.046 20.000 1
M8C var_8 C5 C4 C3 C2 60.000 20.000 3
M8C var_9 C4 C3 O3 HO3 -37.583 20.000 1
M8C var_10 C4 C3 C2 O2 180.000 20.000 3
M8C var_11 C3 C2 C1 O5 60.000 20.000 3
M8C var_12 C3 C2 O2 HO2 -96.461 20.000 1
M8C var_1 C5 O5 C1 C2 -60.000 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
M8C chir_01 C1 C2 O5 O1 positiv
M8C chir_02 C2 C1 C3 O2 negativ
M8C chir_03 C3 C2 C4 O3 positiv
M8C chir_04 C5 C6 O5 C4 negativ
M8C chir_05 C4 C3 O4 C5 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
M8C plan-1 C6 0.020
M8C plan-1 C5 0.000
M8C plan-1 O6A 0.000
M8C plan-1 O6B 0.000
# ------------------------------------------------------
|
