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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
SHD SHD 'alpha-D-altropyranose ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SHD
#
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
SHD O6 O OH1 0.000 0.000 0.000 0.000
SHD H121 H H 0.000 0.746 0.250 -0.562
SHD C1 C CH1 0.000 -1.026 0.989 -0.105
SHD H11 H H 0.000 -0.632 1.963 0.218
SHD O4 O O2 0.000 -1.464 1.078 -1.463
SHD C5 C CH1 0.000 -1.974 -0.148 -1.993
SHD H5 H H 0.000 -1.197 -0.923 -1.937
SHD C6 C CH2 0.000 -2.383 0.059 -3.453
SHD H16 H H 0.000 -3.090 0.888 -3.518
SHD H26 H H 0.000 -2.855 -0.851 -3.831
SHD O5 O OH1 0.000 -1.225 0.356 -4.235
SHD HO6 H H 0.000 -1.484 0.485 -5.157
SHD C4 C CH1 0.000 -3.193 -0.588 -1.178
SHD H4 H H 0.000 -3.987 0.168 -1.268
SHD O3 O OH1 0.000 -3.670 -1.841 -1.670
SHD HO4 H H 0.000 -4.436 -2.120 -1.151
SHD C3 C CH1 0.000 -2.789 -0.733 0.291
SHD H111 H H 0.000 -3.672 -0.995 0.892
SHD O2 O OH1 0.000 -1.803 -1.762 0.416
SHD HO3 H H 0.000 -1.545 -1.849 1.344
SHD C2 C CH1 0.000 -2.208 0.595 0.786
SHD H2 H H 0.000 -1.864 0.482 1.824
SHD O1 O OH1 0.000 -3.213 1.609 0.722
SHD H12 H H 0.000 -2.844 2.448 1.028
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
SHD O6 n/a C1 START
SHD H121 O6 . .
SHD C1 O6 O4 .
SHD H11 C1 . .
SHD O4 C1 C5 .
SHD C5 O4 C4 .
SHD H5 C5 . .
SHD C6 C5 O5 .
SHD H16 C6 . .
SHD H26 C6 . .
SHD O5 C6 HO6 .
SHD HO6 O5 . .
SHD C4 C5 C3 .
SHD H4 C4 . .
SHD O3 C4 HO4 .
SHD HO4 O3 . .
SHD C3 C4 C2 .
SHD H111 C3 . .
SHD O2 C3 HO3 .
SHD HO3 O2 . .
SHD C2 C3 O1 .
SHD H2 C2 . .
SHD O1 C2 H12 .
SHD H12 O1 . END
SHD 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
SHD C1 C2 single 1.524 0.020
SHD O4 C1 single 1.426 0.020
SHD H11 C1 single 1.099 0.020
SHD C1 O6 single 1.432 0.020
SHD C2 C3 single 1.524 0.020
SHD O1 C2 single 1.432 0.020
SHD H2 C2 single 1.099 0.020
SHD C3 C4 single 1.524 0.020
SHD O2 C3 single 1.432 0.020
SHD H111 C3 single 1.099 0.020
SHD C4 C5 single 1.524 0.020
SHD O3 C4 single 1.432 0.020
SHD H4 C4 single 1.099 0.020
SHD C6 C5 single 1.524 0.020
SHD C5 O4 single 1.426 0.020
SHD H5 C5 single 1.099 0.020
SHD O5 C6 single 1.432 0.020
SHD H16 C6 single 1.092 0.020
SHD H26 C6 single 1.092 0.020
SHD H12 O1 single 0.967 0.020
SHD HO3 O2 single 0.967 0.020
SHD HO4 O3 single 0.967 0.020
SHD HO6 O5 single 0.967 0.020
SHD H121 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
SHD H121 O6 C1 109.470 3.000
SHD O6 C1 H11 109.470 3.000
SHD O6 C1 O4 109.470 3.000
SHD O6 C1 C2 109.470 3.000
SHD H11 C1 O4 109.470 3.000
SHD H11 C1 C2 108.340 3.000
SHD O4 C1 C2 109.470 3.000
SHD C1 O4 C5 111.800 3.000
SHD O4 C5 H5 109.470 3.000
SHD O4 C5 C6 109.470 3.000
SHD O4 C5 C4 109.470 3.000
SHD H5 C5 C6 108.340 3.000
SHD H5 C5 C4 108.340 3.000
SHD C6 C5 C4 111.000 3.000
SHD C5 C6 H16 109.470 3.000
SHD C5 C6 H26 109.470 3.000
SHD C5 C6 O5 109.470 3.000
SHD H16 C6 H26 107.900 3.000
SHD H16 C6 O5 109.470 3.000
SHD H26 C6 O5 109.470 3.000
SHD C6 O5 HO6 109.470 3.000
SHD C5 C4 H4 108.340 3.000
SHD C5 C4 O3 109.470 3.000
SHD C5 C4 C3 111.000 3.000
SHD H4 C4 O3 109.470 3.000
SHD H4 C4 C3 108.340 3.000
SHD O3 C4 C3 109.470 3.000
SHD C4 O3 HO4 109.470 3.000
SHD C4 C3 H111 108.340 3.000
SHD C4 C3 O2 109.470 3.000
SHD C4 C3 C2 111.000 3.000
SHD H111 C3 O2 109.470 3.000
SHD H111 C3 C2 108.340 3.000
SHD O2 C3 C2 109.470 3.000
SHD C3 O2 HO3 109.470 3.000
SHD C3 C2 H2 108.340 3.000
SHD C3 C2 O1 109.470 3.000
SHD C3 C2 C1 111.000 3.000
SHD H2 C2 O1 109.470 3.000
SHD H2 C2 C1 108.340 3.000
SHD O1 C2 C1 109.470 3.000
SHD C2 O1 H12 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
SHD var_1 H121 O6 C1 O4 60.161 20.000 1
SHD var_2 O6 C1 C2 C3 -60.000 20.000 3
SHD var_3 O6 C1 O4 C5 60.000 20.000 1
SHD var_4 C1 O4 C5 C4 60.000 20.000 1
SHD var_5 O4 C5 C6 O5 64.992 20.000 3
SHD var_6 C5 C6 O5 HO6 179.934 20.000 1
SHD var_7 O4 C5 C4 C3 -60.000 20.000 3
SHD var_8 C5 C4 O3 HO4 179.643 20.000 1
SHD var_9 C5 C4 C3 C2 60.000 20.000 3
SHD var_10 C4 C3 O2 HO3 179.644 20.000 1
SHD var_11 C4 C3 C2 O1 60.000 20.000 3
SHD var_12 C3 C2 O1 H12 -179.637 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
SHD chir_01 C1 C2 O4 O6 positiv
SHD chir_02 C2 C1 C3 O1 positiv
SHD chir_03 C3 C2 C4 O2 negativ
SHD chir_04 C4 C3 C5 O3 negativ
SHD chir_05 C5 C4 C6 O4 negativ
# ------------------------------------------------------
|
