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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
GLC GLC 'ALPHA-D-GLUCOSE ' pyranose 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GLC
#
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
GLC C1 C CH1 0.000 0.000 0.000 0.000
GLC H1 H H 0.000 0.877 0.215 -0.626
GLC O1 O OH1 0.000 0.069 0.773 1.199
GLC HO1 H H 0.000 0.875 0.545 1.682
GLC O5 O O2 0.000 -0.020 -1.391 0.330
GLC C5 C CH1 0.000 -1.112 -1.776 1.167
GLC H5 H H 0.000 -1.073 -1.204 2.105
GLC C6 C CH2 0.000 -1.016 -3.271 1.476
GLC H61 H H 0.000 -0.965 -3.832 0.541
GLC H62 H H 0.000 -1.898 -3.582 2.039
GLC O6 O OH1 0.000 0.159 -3.523 2.249
GLC HO6 H H 0.000 0.286 -4.453 2.482
GLC C4 C CH1 0.000 -2.432 -1.487 0.448
GLC H4 H H 0.000 -2.489 -2.089 -0.470
GLC O4 O OH1 0.000 -3.526 -1.817 1.306
GLC HO4 H H 0.000 -4.359 -1.630 0.851
GLC C3 C CH1 0.000 -2.494 0.001 0.089
GLC H3 H H 0.000 -2.489 0.602 1.008
GLC O3 O OH1 0.000 -3.690 0.265 -0.649
GLC HO3 H H 0.000 -3.724 1.203 -0.880
GLC C2 C CH1 0.000 -1.275 0.360 -0.767
GLC H2 H H 0.000 -1.308 -0.204 -1.710
GLC O2 O OH1 0.000 -1.284 1.761 -1.047
GLC HO2 H H 0.000 -0.512 1.986 -1.584
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
GLC C1 n/a O5 START
GLC H1 C1 . .
GLC O1 C1 HO1 .
GLC HO1 O1 . .
GLC O5 C1 . END
GLC C5 O5 C4 .
GLC H5 C5 . .
GLC C6 C5 O6 .
GLC H61 C6 . .
GLC H62 C6 . .
GLC O6 C6 . .
GLC HO6 O6 . .
GLC C4 C5 C3 .
GLC H4 C4 . .
GLC O4 C4 HO4 .
GLC HO4 O4 . .
GLC C3 C4 C2 .
GLC H3 C3 . .
GLC O3 C3 HO3 .
GLC HO3 O3 . .
GLC C2 C3 O2 .
GLC H2 C2 . .
GLC O2 C2 HO2 .
GLC HO2 O2 . .
GLC 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
GLC C1 C2 single 1.524 0.020
GLC O1 C1 single 1.432 0.020
GLC O5 C1 single 1.426 0.020
GLC H1 C1 single 1.099 0.020
GLC C2 C3 single 1.524 0.020
GLC O2 C2 single 1.432 0.020
GLC H2 C2 single 1.099 0.020
GLC C3 C4 single 1.524 0.020
GLC O3 C3 single 1.432 0.020
GLC H3 C3 single 1.099 0.020
GLC C4 C5 single 1.524 0.020
GLC O4 C4 single 1.432 0.020
GLC H4 C4 single 1.099 0.020
GLC C6 C5 single 1.524 0.020
GLC C5 O5 single 1.426 0.020
GLC H5 C5 single 1.099 0.020
GLC O6 C6 single 1.432 0.020
GLC H61 C6 single 1.092 0.020
GLC H62 C6 single 1.092 0.020
GLC HO1 O1 single 0.967 0.020
GLC HO2 O2 single 0.967 0.020
GLC HO3 O3 single 0.967 0.020
GLC HO4 O4 single 0.967 0.020
GLC 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
GLC H1 C1 O1 109.470 3.000
GLC H1 C1 O5 109.470 3.000
GLC O1 C1 O5 109.470 3.000
GLC H1 C1 C2 108.340 3.000
GLC O1 C1 C2 109.470 3.000
GLC O5 C1 C2 109.470 3.000
GLC C1 O1 HO1 109.470 3.000
GLC C1 O5 C5 111.800 3.000
GLC O5 C5 H5 109.470 3.000
GLC O5 C5 C6 109.470 3.000
GLC O5 C5 C4 109.470 3.000
GLC H5 C5 C6 108.340 3.000
GLC H5 C5 C4 108.340 3.000
GLC C6 C5 C4 111.000 3.000
GLC C5 C6 H61 109.470 3.000
GLC C5 C6 H62 109.470 3.000
GLC C5 C6 O6 109.470 3.000
GLC H61 C6 H62 107.900 3.000
GLC H61 C6 O6 109.470 3.000
GLC H62 C6 O6 109.470 3.000
GLC C6 O6 HO6 109.470 3.000
GLC C5 C4 H4 108.340 3.000
GLC C5 C4 O4 109.470 3.000
GLC C5 C4 C3 111.000 3.000
GLC H4 C4 O4 109.470 3.000
GLC H4 C4 C3 108.340 3.000
GLC O4 C4 C3 109.470 3.000
GLC C4 O4 HO4 109.470 3.000
GLC C4 C3 H3 108.340 3.000
GLC C4 C3 O3 109.470 3.000
GLC C4 C3 C2 111.000 3.000
GLC H3 C3 O3 109.470 3.000
GLC H3 C3 C2 108.340 3.000
GLC O3 C3 C2 109.470 3.000
GLC C3 O3 HO3 109.470 3.000
GLC C3 C2 H2 108.340 3.000
GLC C3 C2 O2 109.470 3.000
GLC C3 C2 C1 111.000 3.000
GLC H2 C2 O2 109.470 3.000
GLC H2 C2 C1 108.340 3.000
GLC O2 C2 C1 109.470 3.000
GLC 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
GLC var_1 O5 C1 O1 HO1 60.059 20.000 1
GLC var_2 C1 O5 C5 C4 60.000 20.000 1
GLC var_3 O5 C5 C6 O6 65.039 20.000 3
GLC var_4 O5 C5 C4 C3 -60.000 20.000 3
GLC var_5 C5 C4 O4 HO4 179.717 20.000 1
GLC var_6 C5 C4 C3 C2 60.000 20.000 3
GLC var_7 C4 C3 O3 HO3 -179.572 20.000 1
GLC var_8 C4 C3 C2 O2 180.000 20.000 3
GLC var_9 C3 C2 C1 O5 60.000 20.000 3
GLC var_10 C3 C2 O2 HO2 179.756 20.000 1
GLC 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
GLC chir_01 C1 C2 O1 O5 negativ
GLC chir_02 C2 C1 C3 O2 negativ
GLC chir_03 C3 C2 C4 O3 positiv
GLC chir_04 C4 C3 C5 O4 negativ
GLC chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
