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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
HSH HSH 'octyl beta-D-galactopyranoside ' non-polymer 48 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HSH
#
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
HSH O6 O OH1 0.000 0.000 0.000 0.000
HSH H28 H H 0.000 -0.210 -0.940 -0.078
HSH C14 C CH1 0.000 -1.066 0.774 -0.556
HSH H27 H H 0.000 -1.192 0.517 -1.617
HSH C13 C CH1 0.000 -0.739 2.264 -0.425
HSH H25 H H 0.000 -0.562 2.511 0.631
HSH O5 O OH1 0.000 0.431 2.566 -1.189
HSH H26 H H 0.000 1.176 2.048 -0.855
HSH C12 C CH1 0.000 -1.921 3.083 -0.953
HSH H23 H H 0.000 -1.718 4.154 -0.812
HSH O4 O OH1 0.000 -2.108 2.810 -2.343
HSH H24 H H 0.000 -1.309 3.056 -2.829
HSH C10 C CH1 0.000 -3.185 2.695 -0.181
HSH H19 H H 0.000 -3.056 2.943 0.882
HSH C11 C CH2 0.000 -4.382 3.465 -0.743
HSH H20 H H 0.000 -4.564 3.154 -1.774
HSH H21 H H 0.000 -4.169 4.536 -0.720
HSH O3 O OH1 0.000 -5.539 3.191 0.050
HSH H22 H H 0.000 -6.295 3.678 -0.305
HSH O2 O O2 0.000 -3.414 1.292 -0.319
HSH C9 C CH1 0.000 -2.362 0.475 0.200
HSH H18 H H 0.000 -2.222 0.693 1.268
HSH O1 O O2 0.000 -2.705 -0.903 0.036
HSH C8 C CH2 0.000 -3.843 -1.314 0.796
HSH H16 H H 0.000 -4.713 -0.728 0.494
HSH H17 H H 0.000 -3.648 -1.154 1.859
HSH C7 C CH2 0.000 -4.114 -2.799 0.544
HSH H14 H H 0.000 -3.243 -3.384 0.846
HSH H15 H H 0.000 -4.308 -2.958 -0.518
HSH C6 C CH2 0.000 -5.333 -3.239 1.358
HSH H12 H H 0.000 -6.203 -2.653 1.057
HSH H13 H H 0.000 -5.137 -3.080 2.421
HSH C5 C CH2 0.000 -5.604 -4.724 1.106
HSH H10 H H 0.000 -4.733 -5.309 1.407
HSH H11 H H 0.000 -5.798 -4.883 0.043
HSH C4 C CH2 0.000 -6.824 -5.164 1.920
HSH H8 H H 0.000 -7.694 -4.577 1.617
HSH H9 H H 0.000 -6.629 -5.003 2.982
HSH C3 C CH2 0.000 -7.095 -6.648 1.668
HSH H6 H H 0.000 -6.224 -7.233 1.970
HSH H7 H H 0.000 -7.288 -6.807 0.605
HSH C2 C CH2 0.000 -8.314 -7.089 2.481
HSH H4 H H 0.000 -9.184 -6.503 2.178
HSH H5 H H 0.000 -8.119 -6.929 3.543
HSH C1 C CH3 0.000 -8.585 -8.574 2.229
HSH H3 H H 0.000 -7.741 -9.145 2.521
HSH H2 H H 0.000 -9.429 -8.882 2.792
HSH H1 H H 0.000 -8.775 -8.732 1.198
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
HSH O6 n/a C14 START
HSH H28 O6 . .
HSH C14 O6 C9 .
HSH H27 C14 . .
HSH C13 C14 C12 .
HSH H25 C13 . .
HSH O5 C13 H26 .
HSH H26 O5 . .
HSH C12 C13 C10 .
HSH H23 C12 . .
HSH O4 C12 H24 .
HSH H24 O4 . .
HSH C10 C12 O2 .
HSH H19 C10 . .
HSH C11 C10 O3 .
HSH H20 C11 . .
HSH H21 C11 . .
HSH O3 C11 H22 .
HSH H22 O3 . .
HSH O2 C10 . .
HSH C9 C14 O1 .
HSH H18 C9 . .
HSH O1 C9 C8 .
HSH C8 O1 C7 .
HSH H16 C8 . .
HSH H17 C8 . .
HSH C7 C8 C6 .
HSH H14 C7 . .
HSH H15 C7 . .
HSH C6 C7 C5 .
HSH H12 C6 . .
HSH H13 C6 . .
HSH C5 C6 C4 .
HSH H10 C5 . .
HSH H11 C5 . .
HSH C4 C5 C3 .
HSH H8 C4 . .
HSH H9 C4 . .
HSH C3 C4 C2 .
HSH H6 C3 . .
HSH H7 C3 . .
HSH C2 C3 C1 .
HSH H4 C2 . .
HSH H5 C2 . .
HSH C1 C2 H1 .
HSH H3 C1 . .
HSH H2 C1 . .
HSH H1 C1 . END
HSH C9 O2 . 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
HSH C1 C2 single 1.513 0.020
HSH C2 C3 single 1.524 0.020
HSH C3 C4 single 1.524 0.020
HSH C4 C5 single 1.524 0.020
HSH C5 C6 single 1.524 0.020
HSH C6 C7 single 1.524 0.020
HSH C7 C8 single 1.524 0.020
HSH C8 O1 single 1.426 0.020
HSH O1 C9 single 1.426 0.020
HSH C9 O2 single 1.426 0.020
HSH O2 C10 single 1.426 0.020
HSH C11 C10 single 1.524 0.020
HSH O3 C11 single 1.432 0.020
HSH C10 C12 single 1.524 0.020
HSH O4 C12 single 1.432 0.020
HSH C12 C13 single 1.524 0.020
HSH O5 C13 single 1.432 0.020
HSH C13 C14 single 1.524 0.020
HSH C9 C14 single 1.524 0.020
HSH C14 O6 single 1.432 0.020
HSH H1 C1 single 1.059 0.020
HSH H2 C1 single 1.059 0.020
HSH H3 C1 single 1.059 0.020
HSH H4 C2 single 1.092 0.020
HSH H5 C2 single 1.092 0.020
HSH H6 C3 single 1.092 0.020
HSH H7 C3 single 1.092 0.020
HSH H8 C4 single 1.092 0.020
HSH H9 C4 single 1.092 0.020
HSH H10 C5 single 1.092 0.020
HSH H11 C5 single 1.092 0.020
HSH H12 C6 single 1.092 0.020
HSH H13 C6 single 1.092 0.020
HSH H14 C7 single 1.092 0.020
HSH H15 C7 single 1.092 0.020
HSH H16 C8 single 1.092 0.020
HSH H17 C8 single 1.092 0.020
HSH H18 C9 single 1.099 0.020
HSH H19 C10 single 1.099 0.020
HSH H20 C11 single 1.092 0.020
HSH H21 C11 single 1.092 0.020
HSH H22 O3 single 0.967 0.020
HSH H23 C12 single 1.099 0.020
HSH H24 O4 single 0.967 0.020
HSH H25 C13 single 1.099 0.020
HSH H26 O5 single 0.967 0.020
HSH H27 C14 single 1.099 0.020
HSH H28 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
HSH H28 O6 C14 109.470 3.000
HSH O6 C14 H27 109.470 3.000
HSH O6 C14 C13 109.470 3.000
HSH O6 C14 C9 109.470 3.000
HSH H27 C14 C13 108.340 3.000
HSH H27 C14 C9 108.340 3.000
HSH C13 C14 C9 111.000 3.000
HSH C14 C13 H25 108.340 3.000
HSH C14 C13 O5 109.470 3.000
HSH C14 C13 C12 111.000 3.000
HSH H25 C13 O5 109.470 3.000
HSH H25 C13 C12 108.340 3.000
HSH O5 C13 C12 109.470 3.000
HSH C13 O5 H26 109.470 3.000
HSH C13 C12 H23 108.340 3.000
HSH C13 C12 O4 109.470 3.000
HSH C13 C12 C10 111.000 3.000
HSH H23 C12 O4 109.470 3.000
HSH H23 C12 C10 108.340 3.000
HSH O4 C12 C10 109.470 3.000
HSH C12 O4 H24 109.470 3.000
HSH C12 C10 H19 108.340 3.000
HSH C12 C10 C11 111.000 3.000
HSH C12 C10 O2 109.470 3.000
HSH H19 C10 C11 108.340 3.000
HSH H19 C10 O2 109.470 3.000
HSH C11 C10 O2 109.470 3.000
HSH C10 C11 H20 109.470 3.000
HSH C10 C11 H21 109.470 3.000
HSH C10 C11 O3 109.470 3.000
HSH H20 C11 H21 107.900 3.000
HSH H20 C11 O3 109.470 3.000
HSH H21 C11 O3 109.470 3.000
HSH C11 O3 H22 109.470 3.000
HSH C10 O2 C9 111.800 3.000
HSH C14 C9 H18 108.340 3.000
HSH C14 C9 O1 109.470 3.000
HSH C14 C9 O2 109.470 3.000
HSH H18 C9 O1 109.470 3.000
HSH H18 C9 O2 109.470 3.000
HSH O1 C9 O2 109.470 3.000
HSH C9 O1 C8 111.800 3.000
HSH O1 C8 H16 109.470 3.000
HSH O1 C8 H17 109.470 3.000
HSH O1 C8 C7 109.470 3.000
HSH H16 C8 H17 107.900 3.000
HSH H16 C8 C7 109.470 3.000
HSH H17 C8 C7 109.470 3.000
HSH C8 C7 H14 109.470 3.000
HSH C8 C7 H15 109.470 3.000
HSH C8 C7 C6 111.000 3.000
HSH H14 C7 H15 107.900 3.000
HSH H14 C7 C6 109.470 3.000
HSH H15 C7 C6 109.470 3.000
HSH C7 C6 H12 109.470 3.000
HSH C7 C6 H13 109.470 3.000
HSH C7 C6 C5 111.000 3.000
HSH H12 C6 H13 107.900 3.000
HSH H12 C6 C5 109.470 3.000
HSH H13 C6 C5 109.470 3.000
HSH C6 C5 H10 109.470 3.000
HSH C6 C5 H11 109.470 3.000
HSH C6 C5 C4 111.000 3.000
HSH H10 C5 H11 107.900 3.000
HSH H10 C5 C4 109.470 3.000
HSH H11 C5 C4 109.470 3.000
HSH C5 C4 H8 109.470 3.000
HSH C5 C4 H9 109.470 3.000
HSH C5 C4 C3 111.000 3.000
HSH H8 C4 H9 107.900 3.000
HSH H8 C4 C3 109.470 3.000
HSH H9 C4 C3 109.470 3.000
HSH C4 C3 H6 109.470 3.000
HSH C4 C3 H7 109.470 3.000
HSH C4 C3 C2 111.000 3.000
HSH H6 C3 H7 107.900 3.000
HSH H6 C3 C2 109.470 3.000
HSH H7 C3 C2 109.470 3.000
HSH C3 C2 H4 109.470 3.000
HSH C3 C2 H5 109.470 3.000
HSH C3 C2 C1 111.000 3.000
HSH H4 C2 H5 107.900 3.000
HSH H4 C2 C1 109.470 3.000
HSH H5 C2 C1 109.470 3.000
HSH C2 C1 H3 109.470 3.000
HSH C2 C1 H2 109.470 3.000
HSH C2 C1 H1 109.470 3.000
HSH H3 C1 H2 109.470 3.000
HSH H3 C1 H1 109.470 3.000
HSH H2 C1 H1 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
HSH var_1 H28 O6 C14 C9 59.985 20.000 1
HSH var_2 O6 C14 C13 C12 180.000 20.000 3
HSH var_3 C14 C13 O5 H26 -60.408 20.000 1
HSH var_4 C14 C13 C12 C10 60.000 20.000 3
HSH var_5 C13 C12 O4 H24 -60.348 20.000 1
HSH var_6 C13 C12 C10 O2 -60.000 20.000 3
HSH var_7 C12 C10 C11 O3 -175.061 20.000 3
HSH var_8 C10 C11 O3 H22 179.980 20.000 1
HSH var_9 C12 C10 O2 C9 60.000 20.000 1
HSH var_10 O6 C14 C9 O1 -60.000 20.000 3
HSH var_11 C14 C9 O2 C10 -60.000 20.000 1
HSH var_12 C14 C9 O1 C8 175.061 20.000 1
HSH var_13 C9 O1 C8 C7 -179.965 20.000 1
HSH var_14 O1 C8 C7 C6 179.992 20.000 3
HSH var_15 C8 C7 C6 C5 179.969 20.000 3
HSH var_16 C7 C6 C5 C4 -179.975 20.000 3
HSH var_17 C6 C5 C4 C3 -179.969 20.000 3
HSH var_18 C5 C4 C3 C2 -179.995 20.000 3
HSH var_19 C4 C3 C2 C1 180.000 20.000 3
HSH var_20 C3 C2 C1 H1 -60.030 20.000 3
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
HSH chir_01 C9 O1 O2 C14 positiv
HSH chir_02 C10 O2 C11 C12 positiv
HSH chir_03 C12 C10 O4 C13 positiv
HSH chir_04 C13 C12 O5 C14 positiv
HSH chir_05 C14 C9 C13 O6 negativ
# ------------------------------------------------------
|
