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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
SOR SOR 'D-SORBITOL ' non-polymer 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SOR
#
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
SOR O6 O OH1 0.000 0.000 0.000 0.000
SOR HO6 H H 0.000 0.594 0.319 -0.693
SOR C6 C CH2 0.000 -1.328 0.454 -0.267
SOR H61 H H 0.000 -1.655 0.069 -1.235
SOR H62 H H 0.000 -1.341 1.545 -0.287
SOR C5 C CH1 0.000 -2.269 -0.049 0.827
SOR H5 H H 0.000 -2.255 -1.147 0.846
SOR O5 O OH1 0.000 -1.840 0.454 2.094
SOR HO5 H H 0.000 -1.852 1.421 2.078
SOR C4 C CH1 0.000 -3.692 0.437 0.542
SOR H4 H H 0.000 -3.706 1.535 0.524
SOR O4 O OH1 0.000 -4.121 -0.066 -0.724
SOR HO4 H H 0.000 -4.108 -1.032 -0.708
SOR C3 C CH1 0.000 -4.633 -0.067 1.636
SOR H3 H H 0.000 -4.302 0.320 2.611
SOR O3 O OH1 0.000 -4.614 -1.495 1.660
SOR HO3 H H 0.000 -4.905 -1.834 0.803
SOR C2 C CH1 0.000 -6.054 0.420 1.351
SOR H2 H H 0.000 -6.068 1.518 1.333
SOR O2 O OH1 0.000 -6.484 -0.083 0.085
SOR HO2 H H 0.000 -6.471 -1.049 0.101
SOR C1 C CH2 0.000 -6.997 -0.084 2.446
SOR H11 H H 0.000 -6.667 0.301 3.413
SOR H12 H H 0.000 -6.980 -1.175 2.464
SOR O1 O OH1 0.000 -8.325 0.370 2.178
SOR HO1 H H 0.000 -8.919 0.052 2.871
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
SOR O6 n/a C6 START
SOR HO6 O6 . .
SOR C6 O6 C5 .
SOR H61 C6 . .
SOR H62 C6 . .
SOR C5 C6 C4 .
SOR H5 C5 . .
SOR O5 C5 HO5 .
SOR HO5 O5 . .
SOR C4 C5 C3 .
SOR H4 C4 . .
SOR O4 C4 HO4 .
SOR HO4 O4 . .
SOR C3 C4 C2 .
SOR H3 C3 . .
SOR O3 C3 HO3 .
SOR HO3 O3 . .
SOR C2 C3 C1 .
SOR H2 C2 . .
SOR O2 C2 HO2 .
SOR HO2 O2 . .
SOR C1 C2 O1 .
SOR H11 C1 . .
SOR H12 C1 . .
SOR O1 C1 HO1 .
SOR HO1 O1 . END
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
SOR C1 C2 single 1.524 0.020
SOR O1 C1 single 1.432 0.020
SOR H11 C1 single 1.092 0.020
SOR H12 C1 single 1.092 0.020
SOR C2 C3 single 1.524 0.020
SOR O2 C2 single 1.432 0.020
SOR H2 C2 single 1.099 0.020
SOR C3 C4 single 1.524 0.020
SOR O3 C3 single 1.432 0.020
SOR H3 C3 single 1.099 0.020
SOR C4 C5 single 1.524 0.020
SOR O4 C4 single 1.432 0.020
SOR H4 C4 single 1.099 0.020
SOR C5 C6 single 1.524 0.020
SOR O5 C5 single 1.432 0.020
SOR H5 C5 single 1.099 0.020
SOR C6 O6 single 1.432 0.020
SOR H61 C6 single 1.092 0.020
SOR H62 C6 single 1.092 0.020
SOR HO1 O1 single 0.967 0.020
SOR HO2 O2 single 0.967 0.020
SOR HO3 O3 single 0.967 0.020
SOR HO4 O4 single 0.967 0.020
SOR HO5 O5 single 0.967 0.020
SOR 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
SOR HO6 O6 C6 109.470 3.000
SOR O6 C6 H61 109.470 3.000
SOR O6 C6 H62 109.470 3.000
SOR O6 C6 C5 109.470 3.000
SOR H61 C6 H62 107.900 3.000
SOR H61 C6 C5 109.470 3.000
SOR H62 C6 C5 109.470 3.000
SOR C6 C5 H5 108.340 3.000
SOR C6 C5 O5 109.470 3.000
SOR C6 C5 C4 111.000 3.000
SOR H5 C5 O5 109.470 3.000
SOR H5 C5 C4 108.340 3.000
SOR O5 C5 C4 109.470 3.000
SOR C5 O5 HO5 109.470 3.000
SOR C5 C4 H4 108.340 3.000
SOR C5 C4 O4 109.470 3.000
SOR C5 C4 C3 111.000 3.000
SOR H4 C4 O4 109.470 3.000
SOR H4 C4 C3 108.340 3.000
SOR O4 C4 C3 109.470 3.000
SOR C4 O4 HO4 109.470 3.000
SOR C4 C3 H3 108.340 3.000
SOR C4 C3 O3 109.470 3.000
SOR C4 C3 C2 111.000 3.000
SOR H3 C3 O3 109.470 3.000
SOR H3 C3 C2 108.340 3.000
SOR O3 C3 C2 109.470 3.000
SOR C3 O3 HO3 109.470 3.000
SOR C3 C2 H2 108.340 3.000
SOR C3 C2 O2 109.470 3.000
SOR C3 C2 C1 111.000 3.000
SOR H2 C2 O2 109.470 3.000
SOR H2 C2 C1 108.340 3.000
SOR O2 C2 C1 109.470 3.000
SOR C2 O2 HO2 109.470 3.000
SOR C2 C1 H11 109.470 3.000
SOR C2 C1 H12 109.470 3.000
SOR C2 C1 O1 109.470 3.000
SOR H11 C1 H12 107.900 3.000
SOR H11 C1 O1 109.470 3.000
SOR H12 C1 O1 109.470 3.000
SOR C1 O1 HO1 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
SOR var_1 HO6 O6 C6 C5 -179.967 20.000 1
SOR var_2 O6 C6 C5 C4 -179.988 20.000 3
SOR var_3 C6 C5 O5 HO5 60.044 20.000 1
SOR var_4 C6 C5 C4 C3 179.967 20.000 3
SOR var_5 C5 C4 O4 HO4 60.102 20.000 1
SOR var_6 C5 C4 C3 C2 179.964 20.000 3
SOR var_7 C4 C3 O3 HO3 -60.030 20.000 1
SOR var_8 C4 C3 C2 C1 179.997 20.000 3
SOR var_9 C3 C2 O2 HO2 60.050 20.000 1
SOR var_10 C3 C2 C1 O1 -179.953 20.000 3
SOR var_11 C2 C1 O1 HO1 -179.964 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
SOR chir_01 C2 C1 C3 O2 negativ
SOR chir_02 C3 C2 C4 O3 positiv
SOR chir_03 C4 C3 C5 O4 negativ
SOR chir_04 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
