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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
ABE ABE 'ABEQUOSE ' pyranose 22 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABE
#
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
ABE C1 C CH1 0.000 0.000 0.000 0.000
ABE H1 H H 0.000 0.828 -0.639 -0.337
ABE O1 O OH1 0.000 0.445 1.355 0.072
ABE HO1 H H 0.000 1.180 1.419 0.697
ABE O5 O O2 0.000 -0.433 -0.425 1.289
ABE C5 C CH1 0.000 -1.377 0.531 1.765
ABE H5 H H 0.000 -0.941 1.538 1.701
ABE C6 C CH3 0.000 -1.727 0.220 3.222
ABE H63 H H 0.000 -2.428 0.931 3.578
ABE H62 H H 0.000 -2.147 -0.750 3.286
ABE H61 H H 0.000 -0.850 0.264 3.814
ABE C4 C CH1 0.000 -2.647 0.472 0.915
ABE H4 H H 0.000 -3.379 1.197 1.298
ABE C3 C CH2 0.000 -2.293 0.819 -0.535
ABE H31 H H 0.000 -1.968 1.860 -0.599
ABE H32 H H 0.000 -3.165 0.672 -1.175
ABE C2 C CH1 0.000 -1.157 -0.101 -0.995
ABE H2 H H 0.000 -1.518 -1.138 -1.036
ABE O2 O OH1 0.000 -0.710 0.300 -2.292
ABE HO2 H H 0.000 0.012 -0.277 -2.576
ABE O4 O OH1 0.000 -3.203 -0.842 0.968
ABE HO4 H H 0.000 -3.996 -0.834 0.415
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
ABE C1 n/a O5 START
ABE H1 C1 . .
ABE O1 C1 HO1 .
ABE HO1 O1 . .
ABE O5 C1 . END
ABE C5 O5 C4 .
ABE H5 C5 . .
ABE C6 C5 H61 .
ABE H63 C6 . .
ABE H62 C6 . .
ABE H61 C6 . .
ABE C4 C5 O4 .
ABE H4 C4 . .
ABE C3 C4 C2 .
ABE H31 C3 . .
ABE H32 C3 . .
ABE C2 C3 O2 .
ABE H2 C2 . .
ABE O2 C2 HO2 .
ABE HO2 O2 . .
ABE O4 C4 . .
ABE HO4 O4 . .
ABE 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
ABE C1 C2 single 1.524 0.020
ABE O1 C1 single 1.432 0.020
ABE O5 C1 single 1.426 0.020
ABE H1 C1 single 1.099 0.020
ABE C2 C3 single 1.524 0.020
ABE O2 C2 single 1.432 0.020
ABE H2 C2 single 1.099 0.020
ABE C3 C4 single 1.524 0.020
ABE H31 C3 single 1.092 0.020
ABE H32 C3 single 1.092 0.020
ABE C4 C5 single 1.524 0.020
ABE O4 C4 single 1.432 0.020
ABE H4 C4 single 1.099 0.020
ABE C6 C5 single 1.524 0.020
ABE C5 O5 single 1.426 0.020
ABE H5 C5 single 1.099 0.020
ABE H61 C6 single 1.059 0.020
ABE H62 C6 single 1.059 0.020
ABE H63 C6 single 1.059 0.020
ABE HO1 O1 single 0.967 0.020
ABE HO2 O2 single 0.967 0.020
ABE HO4 O4 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
ABE H1 C1 O1 109.470 3.000
ABE H1 C1 O5 109.470 3.000
ABE O1 C1 O5 109.470 3.000
ABE H1 C1 C2 108.340 3.000
ABE O1 C1 C2 109.470 3.000
ABE O5 C1 C2 109.470 3.000
ABE C1 O1 HO1 109.470 3.000
ABE C1 O5 C5 111.800 3.000
ABE O5 C5 H5 109.470 3.000
ABE O5 C5 C6 109.470 3.000
ABE O5 C5 C4 109.470 3.000
ABE H5 C5 C6 108.340 3.000
ABE H5 C5 C4 108.340 3.000
ABE C6 C5 C4 111.000 3.000
ABE C5 C6 H63 109.470 3.000
ABE C5 C6 H62 109.470 3.000
ABE C5 C6 H61 109.470 3.000
ABE H63 C6 H62 109.470 3.000
ABE H63 C6 H61 109.470 3.000
ABE H62 C6 H61 109.470 3.000
ABE C5 C4 H4 108.340 3.000
ABE C5 C4 C3 111.000 3.000
ABE C5 C4 O4 109.470 3.000
ABE H4 C4 C3 108.340 3.000
ABE H4 C4 O4 109.470 3.000
ABE C3 C4 O4 109.470 3.000
ABE C4 C3 H31 109.470 3.000
ABE C4 C3 H32 109.470 3.000
ABE C4 C3 C2 111.000 3.000
ABE H31 C3 H32 107.900 3.000
ABE H31 C3 C2 109.470 3.000
ABE H32 C3 C2 109.470 3.000
ABE C3 C2 H2 108.340 3.000
ABE C3 C2 O2 109.470 3.000
ABE C3 C2 C1 111.000 3.000
ABE H2 C2 O2 109.470 3.000
ABE H2 C2 C1 108.340 3.000
ABE O2 C2 C1 109.470 3.000
ABE C2 O2 HO2 109.470 3.000
ABE C4 O4 HO4 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
ABE var_1 O5 C1 O1 HO1 59.999 20.000 1
ABE var_2 C1 O5 C5 C4 60.000 20.000 1
ABE var_3 O5 C5 C6 H61 59.916 20.000 3
ABE var_4 O5 C5 C4 O4 60.000 20.000 3
ABE var_5 C5 C4 C3 C2 60.000 20.000 3
ABE var_6 C4 C3 C2 O2 180.000 20.000 3
ABE var_7 C3 C2 C1 O5 60.000 20.000 3
ABE var_8 C3 C2 O2 HO2 179.535 20.000 1
ABE 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
ABE chir_01 C1 C2 O1 O5 negativ
ABE chir_02 C2 C1 C3 O2 negativ
ABE chir_03 C4 C3 C5 O4 positiv
ABE chir_04 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
