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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
SHB SHB 'methyl beta-D-galactopyranuronate ' pyranose 26 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SHB
#
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
SHB C1 C CH1 0.000 0.000 0.000 0.000
SHB H1 H H 0.000 0.365 -0.624 -0.828
SHB O7 O OH1 0.000 1.084 0.307 0.878
SHB H12 H H 0.000 1.768 0.786 0.390
SHB O5 O O2 0.000 -0.548 1.212 -0.522
SHB C5 C CH1 0.000 -1.629 1.018 -1.437
SHB H5 H H 0.000 -1.287 0.408 -2.284
SHB C6 C C 0.000 -2.107 2.355 -1.941
SHB O6B O O2 -0.500 -2.988 2.411 -2.827
SHB CH3 C CH3 0.000 -3.466 3.736 -3.328
SHB HH3B H H 0.000 -3.884 4.305 -2.531
SHB HH3A H H 0.000 -2.657 4.286 -3.750
SHB HH3 H H 0.000 -4.212 3.602 -4.076
SHB O6A O O -0.500 -1.624 3.410 -1.472
SHB C4 C CH1 0.000 -2.777 0.300 -0.723
SHB H4 H H 0.000 -3.592 0.111 -1.436
SHB O4 O OH1 0.000 -3.259 1.116 0.347
SHB HO4 H H 0.000 -3.581 1.956 -0.009
SHB C3 C CH1 0.000 -2.267 -1.031 -0.162
SHB H3 H H 0.000 -1.943 -1.679 -0.989
SHB O3 O OH1 0.000 -3.314 -1.674 0.568
SHB HO3 H H 0.000 -2.989 -2.510 0.928
SHB C2 C CH1 0.000 -1.083 -0.759 0.771
SHB H2 H H 0.000 -1.420 -0.153 1.624
SHB O2 O OH1 0.000 -0.553 -1.998 1.244
SHB HO2 H H 0.000 0.197 -1.825 1.829
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
SHB C1 n/a O5 START
SHB H1 C1 . .
SHB O7 C1 H12 .
SHB H12 O7 . .
SHB O5 C1 . END
SHB C5 O5 C4 .
SHB H5 C5 . .
SHB C6 C5 O6A .
SHB O6B C6 CH3 .
SHB CH3 O6B HH3 .
SHB HH3B CH3 . .
SHB HH3A CH3 . .
SHB HH3 CH3 . .
SHB O6A C6 . .
SHB C4 C5 C3 .
SHB H4 C4 . .
SHB O4 C4 HO4 .
SHB HO4 O4 . .
SHB C3 C4 C2 .
SHB H3 C3 . .
SHB O3 C3 HO3 .
SHB HO3 O3 . .
SHB C2 C3 O2 .
SHB H2 C2 . .
SHB O2 C2 HO2 .
SHB HO2 O2 . .
SHB 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
SHB C1 C2 single 1.524 0.020
SHB O5 C1 single 1.426 0.020
SHB O7 C1 single 1.432 0.020
SHB H1 C1 single 1.099 0.020
SHB C2 C3 single 1.524 0.020
SHB O2 C2 single 1.432 0.020
SHB H2 C2 single 1.099 0.020
SHB C3 C4 single 1.524 0.020
SHB O3 C3 single 1.432 0.020
SHB H3 C3 single 1.099 0.020
SHB O4 C4 single 1.432 0.020
SHB HO4 O4 single 0.967 0.020
SHB C6 C5 single 1.500 0.020
SHB C5 O5 single 1.426 0.020
SHB C4 C5 single 1.524 0.020
SHB H5 C5 single 1.099 0.020
SHB O6A C6 deloc 1.220 0.020
SHB O6B C6 deloc 1.454 0.020
SHB CH3 O6B single 1.426 0.020
SHB HH3 CH3 single 1.059 0.020
SHB HH3A CH3 single 1.059 0.020
SHB HH3B CH3 single 1.059 0.020
SHB H4 C4 single 1.099 0.020
SHB HO3 O3 single 0.967 0.020
SHB HO2 O2 single 0.967 0.020
SHB H12 O7 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
SHB H1 C1 O7 109.470 3.000
SHB H1 C1 O5 109.470 3.000
SHB O7 C1 O5 109.470 3.000
SHB H1 C1 C2 108.340 3.000
SHB O7 C1 C2 109.470 3.000
SHB O5 C1 C2 109.470 3.000
SHB C1 O7 H12 109.470 3.000
SHB C1 O5 C5 111.800 3.000
SHB O5 C5 H5 109.470 3.000
SHB O5 C5 C6 109.470 3.000
SHB O5 C5 C4 109.470 3.000
SHB H5 C5 C6 108.810 3.000
SHB H5 C5 C4 108.340 3.000
SHB C6 C5 C4 109.470 3.000
SHB C5 C6 O6B 120.000 3.000
SHB C5 C6 O6A 120.500 3.000
SHB O6B C6 O6A 119.000 3.000
SHB C6 O6B CH3 120.000 3.000
SHB O6B CH3 HH3B 109.470 3.000
SHB O6B CH3 HH3A 109.470 3.000
SHB O6B CH3 HH3 109.470 3.000
SHB HH3B CH3 HH3A 109.470 3.000
SHB HH3B CH3 HH3 109.470 3.000
SHB HH3A CH3 HH3 109.470 3.000
SHB C5 C4 H4 108.340 3.000
SHB C5 C4 O4 109.470 3.000
SHB C5 C4 C3 111.000 3.000
SHB H4 C4 O4 109.470 3.000
SHB H4 C4 C3 108.340 3.000
SHB O4 C4 C3 109.470 3.000
SHB C4 O4 HO4 109.470 3.000
SHB C4 C3 H3 108.340 3.000
SHB C4 C3 O3 109.470 3.000
SHB C4 C3 C2 111.000 3.000
SHB H3 C3 O3 109.470 3.000
SHB H3 C3 C2 108.340 3.000
SHB O3 C3 C2 109.470 3.000
SHB C3 O3 HO3 109.470 3.000
SHB C3 C2 H2 108.340 3.000
SHB C3 C2 O2 109.470 3.000
SHB C3 C2 C1 111.000 3.000
SHB H2 C2 O2 109.470 3.000
SHB H2 C2 C1 108.340 3.000
SHB O2 C2 C1 109.470 3.000
SHB 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
SHB var_1 O5 C1 O7 H12 -60.067 20.000 1
SHB var_2 C1 O5 C5 C4 60.000 20.000 1
SHB var_3 O5 C5 C6 O6A -5.071 20.000 3
SHB var_4 C5 C6 O6B CH3 179.957 20.000 1
SHB var_5 C6 O6B CH3 HH3 179.935 20.000 1
SHB var_6 O5 C5 C4 C3 -60.000 20.000 3
SHB var_7 C5 C4 O4 HO4 60.304 20.000 1
SHB var_8 C5 C4 C3 C2 60.000 20.000 3
SHB var_9 C4 C3 O3 HO3 -179.502 20.000 1
SHB var_10 C4 C3 C2 O2 180.000 20.000 3
SHB var_11 C3 C2 C1 O5 60.000 20.000 3
SHB var_12 C3 C2 O2 HO2 179.655 20.000 1
SHB 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
SHB chir_01 C1 C2 O5 O7 negativ
SHB chir_02 C2 C1 C3 O2 negativ
SHB chir_03 C3 C2 C4 O3 positiv
SHB chir_04 C5 C6 O5 C4 negativ
SHB 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
SHB plan-1 C6 0.020
SHB plan-1 C5 0.000
SHB plan-1 O6A 0.000
SHB plan-1 O6B 0.000
# ------------------------------------------------------
|
