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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
TYV TYV 'TYVELOSE ' pyranose 22 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYV
#
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
TYV C1 C CH1 0.000 0.000 0.000 0.000
TYV H1 H H 0.000 0.893 -0.448 -0.458
TYV O1 O OH1 0.000 0.307 1.322 0.447
TYV HO1 H H 0.000 1.022 1.284 1.097
TYV O5 O O2 0.000 -0.410 -0.792 1.113
TYV C5 C CH1 0.000 -1.452 -0.087 1.784
TYV H5 H H 0.000 -1.117 0.936 2.006
TYV C6 C CH3 0.000 -1.791 -0.806 3.091
TYV H63 H H 0.000 -2.564 -0.283 3.593
TYV H62 H H 0.000 -2.114 -1.793 2.879
TYV H61 H H 0.000 -0.931 -0.842 3.709
TYV C4 C CH1 0.000 -2.695 -0.034 0.895
TYV H4 H H 0.000 -3.017 -1.056 0.651
TYV C3 C CH2 0.000 -2.355 0.719 -0.395
TYV H31 H H 0.000 -2.135 1.764 -0.169
TYV H32 H H 0.000 -3.198 0.667 -1.088
TYV C2 C CH1 0.000 -1.125 0.062 -1.034
TYV H2 H H 0.000 -0.797 0.658 -1.898
TYV O2 O OH1 0.000 -1.455 -1.259 -1.462
TYV HO2 H H 0.000 -0.676 -1.673 -1.858
TYV O4 O OH1 0.000 -3.746 0.648 1.583
TYV HO4 H H 0.000 -4.505 0.665 0.986
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
TYV C1 n/a O5 START
TYV H1 C1 . .
TYV O1 C1 HO1 .
TYV HO1 O1 . .
TYV O5 C1 . END
TYV C5 O5 C4 .
TYV H5 C5 . .
TYV C6 C5 H61 .
TYV H63 C6 . .
TYV H62 C6 . .
TYV H61 C6 . .
TYV C4 C5 O4 .
TYV H4 C4 . .
TYV C3 C4 C2 .
TYV H31 C3 . .
TYV H32 C3 . .
TYV C2 C3 O2 .
TYV H2 C2 . .
TYV O2 C2 HO2 .
TYV HO2 O2 . .
TYV O4 C4 . .
TYV HO4 O4 . .
TYV 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
TYV C1 C2 single 1.524 0.020
TYV O1 C1 single 1.432 0.020
TYV O5 C1 single 1.426 0.020
TYV H1 C1 single 1.099 0.020
TYV C2 C3 single 1.524 0.020
TYV O2 C2 single 1.432 0.020
TYV H2 C2 single 1.099 0.020
TYV C3 C4 single 1.524 0.020
TYV H31 C3 single 1.092 0.020
TYV H32 C3 single 1.092 0.020
TYV C4 C5 single 1.524 0.020
TYV O4 C4 single 1.432 0.020
TYV H4 C4 single 1.099 0.020
TYV C6 C5 single 1.524 0.020
TYV C5 O5 single 1.426 0.020
TYV H5 C5 single 1.099 0.020
TYV H61 C6 single 1.059 0.020
TYV H62 C6 single 1.059 0.020
TYV H63 C6 single 1.059 0.020
TYV HO1 O1 single 0.967 0.020
TYV HO2 O2 single 0.967 0.020
TYV 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
TYV H1 C1 O1 109.470 3.000
TYV H1 C1 O5 109.470 3.000
TYV O1 C1 O5 109.470 3.000
TYV H1 C1 C2 108.340 3.000
TYV O1 C1 C2 109.470 3.000
TYV O5 C1 C2 109.470 3.000
TYV C1 O1 HO1 109.470 3.000
TYV C1 O5 C5 111.800 3.000
TYV O5 C5 H5 109.470 3.000
TYV O5 C5 C6 109.470 3.000
TYV O5 C5 C4 109.470 3.000
TYV H5 C5 C6 108.340 3.000
TYV H5 C5 C4 108.340 3.000
TYV C6 C5 C4 111.000 3.000
TYV C5 C6 H63 109.470 3.000
TYV C5 C6 H62 109.470 3.000
TYV C5 C6 H61 109.470 3.000
TYV H63 C6 H62 109.470 3.000
TYV H63 C6 H61 109.470 3.000
TYV H62 C6 H61 109.470 3.000
TYV C5 C4 H4 108.340 3.000
TYV C5 C4 C3 111.000 3.000
TYV C5 C4 O4 109.470 3.000
TYV H4 C4 C3 108.340 3.000
TYV H4 C4 O4 109.470 3.000
TYV C3 C4 O4 109.470 3.000
TYV C4 C3 H31 109.470 3.000
TYV C4 C3 H32 109.470 3.000
TYV C4 C3 C2 111.000 3.000
TYV H31 C3 H32 107.900 3.000
TYV H31 C3 C2 109.470 3.000
TYV H32 C3 C2 109.470 3.000
TYV C3 C2 H2 108.340 3.000
TYV C3 C2 O2 109.470 3.000
TYV C3 C2 C1 111.000 3.000
TYV H2 C2 O2 109.470 3.000
TYV H2 C2 C1 108.340 3.000
TYV O2 C2 C1 109.470 3.000
TYV C2 O2 HO2 109.470 3.000
TYV 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
TYV var_1 O5 C1 O1 HO1 60.043 20.000 1
TYV var_2 C1 O5 C5 C4 60.000 20.000 1
TYV var_3 O5 C5 C6 H61 59.880 20.000 3
TYV var_4 O5 C5 C4 O4 180.000 20.000 3
TYV var_5 C5 C4 C3 C2 60.000 20.000 3
TYV var_6 C4 C3 C2 O2 60.000 20.000 3
TYV var_7 C3 C2 C1 O5 60.000 20.000 3
TYV var_8 C3 C2 O2 HO2 -179.533 20.000 1
TYV 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
TYV chir_01 C1 C2 O1 O5 negativ
TYV chir_02 C2 C1 C3 O2 positiv
TYV chir_03 C4 C3 C5 O4 negativ
TYV chir_04 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
