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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
HSG HSG 'octyl alpha-L-altropyranoside ' non-polymer 48 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HSG
#
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
HSG O6 O OH1 0.000 0.000 0.000 0.000
HSG H28 H H 0.000 0.276 -0.328 0.866
HSG C14 C CH1 0.000 -1.219 -0.640 -0.384
HSG H27 H H 0.000 -1.061 -1.726 -0.440
HSG C13 C CH1 0.000 -1.663 -0.115 -1.754
HSG H25 H H 0.000 -0.864 -0.282 -2.489
HSG O5 O OH1 0.000 -2.845 -0.802 -2.167
HSG H26 H H 0.000 -2.659 -1.748 -2.237
HSG C12 C CH1 0.000 -1.954 1.384 -1.643
HSG H23 H H 0.000 -1.032 1.918 -1.373
HSG O4 O OH1 0.000 -2.439 1.871 -2.897
HSG H24 H H 0.000 -1.769 1.726 -3.579
HSG C10 C CH1 0.000 -3.013 1.613 -0.561
HSG H19 H H 0.000 -3.947 1.112 -0.851
HSG C11 C CH2 0.000 -3.265 3.114 -0.404
HSG H20 H H 0.000 -3.532 3.542 -1.372
HSG H21 H H 0.000 -2.359 3.598 -0.031
HSG O3 O OH1 0.000 -4.333 3.323 0.522
HSG H22 H H 0.000 -4.492 4.271 0.622
HSG O2 O O2 0.000 -2.549 1.075 0.678
HSG C9 C CH1 0.000 -2.306 -0.333 0.648
HSG H18 H H 0.000 -1.974 -0.669 1.641
HSG O1 O O2 0.000 -3.509 -1.017 0.291
HSG C8 C CH2 0.000 -4.558 -0.888 1.253
HSG H16 H H 0.000 -4.810 0.168 1.377
HSG H17 H H 0.000 -4.227 -1.295 2.210
HSG C7 C CH2 0.000 -5.791 -1.655 0.770
HSG H14 H H 0.000 -5.537 -2.710 0.647
HSG H15 H H 0.000 -6.120 -1.247 -0.188
HSG C6 C CH2 0.000 -6.915 -1.516 1.799
HSG H12 H H 0.000 -7.167 -0.461 1.921
HSG H13 H H 0.000 -6.583 -1.923 2.756
HSG C5 C CH2 0.000 -8.146 -2.284 1.316
HSG H10 H H 0.000 -7.891 -3.339 1.193
HSG H11 H H 0.000 -8.475 -1.876 0.358
HSG C4 C CH2 0.000 -9.269 -2.145 2.345
HSG H8 H H 0.000 -9.521 -1.089 2.467
HSG H9 H H 0.000 -8.938 -2.552 3.302
HSG C3 C CH2 0.000 -10.502 -2.912 1.861
HSG H6 H H 0.000 -10.248 -3.967 1.738
HSG H7 H H 0.000 -10.831 -2.504 0.903
HSG C2 C CH2 0.000 -11.625 -2.773 2.890
HSG H4 H H 0.000 -11.878 -1.718 3.012
HSG H5 H H 0.000 -11.293 -3.180 3.848
HSG C1 C CH3 0.000 -12.857 -3.541 2.408
HSG H3 H H 0.000 -12.614 -4.566 2.288
HSG H2 H H 0.000 -13.638 -3.447 3.119
HSG H1 H H 0.000 -13.182 -3.147 1.478
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
HSG O6 n/a C14 START
HSG H28 O6 . .
HSG C14 O6 C9 .
HSG H27 C14 . .
HSG C13 C14 C12 .
HSG H25 C13 . .
HSG O5 C13 H26 .
HSG H26 O5 . .
HSG C12 C13 C10 .
HSG H23 C12 . .
HSG O4 C12 H24 .
HSG H24 O4 . .
HSG C10 C12 O2 .
HSG H19 C10 . .
HSG C11 C10 O3 .
HSG H20 C11 . .
HSG H21 C11 . .
HSG O3 C11 H22 .
HSG H22 O3 . .
HSG O2 C10 . .
HSG C9 C14 O1 .
HSG H18 C9 . .
HSG O1 C9 C8 .
HSG C8 O1 C7 .
HSG H16 C8 . .
HSG H17 C8 . .
HSG C7 C8 C6 .
HSG H14 C7 . .
HSG H15 C7 . .
HSG C6 C7 C5 .
HSG H12 C6 . .
HSG H13 C6 . .
HSG C5 C6 C4 .
HSG H10 C5 . .
HSG H11 C5 . .
HSG C4 C5 C3 .
HSG H8 C4 . .
HSG H9 C4 . .
HSG C3 C4 C2 .
HSG H6 C3 . .
HSG H7 C3 . .
HSG C2 C3 C1 .
HSG H4 C2 . .
HSG H5 C2 . .
HSG C1 C2 H1 .
HSG H3 C1 . .
HSG H2 C1 . .
HSG H1 C1 . END
HSG 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
HSG C1 C2 single 1.513 0.020
HSG C2 C3 single 1.524 0.020
HSG C3 C4 single 1.524 0.020
HSG C4 C5 single 1.524 0.020
HSG C5 C6 single 1.524 0.020
HSG C6 C7 single 1.524 0.020
HSG C7 C8 single 1.524 0.020
HSG C8 O1 single 1.426 0.020
HSG O1 C9 single 1.426 0.020
HSG C9 O2 single 1.426 0.020
HSG O2 C10 single 1.426 0.020
HSG C11 C10 single 1.524 0.020
HSG O3 C11 single 1.432 0.020
HSG C10 C12 single 1.524 0.020
HSG O4 C12 single 1.432 0.020
HSG C12 C13 single 1.524 0.020
HSG O5 C13 single 1.432 0.020
HSG C13 C14 single 1.524 0.020
HSG C9 C14 single 1.524 0.020
HSG C14 O6 single 1.432 0.020
HSG H1 C1 single 1.059 0.020
HSG H2 C1 single 1.059 0.020
HSG H3 C1 single 1.059 0.020
HSG H4 C2 single 1.092 0.020
HSG H5 C2 single 1.092 0.020
HSG H6 C3 single 1.092 0.020
HSG H7 C3 single 1.092 0.020
HSG H8 C4 single 1.092 0.020
HSG H9 C4 single 1.092 0.020
HSG H10 C5 single 1.092 0.020
HSG H11 C5 single 1.092 0.020
HSG H12 C6 single 1.092 0.020
HSG H13 C6 single 1.092 0.020
HSG H14 C7 single 1.092 0.020
HSG H15 C7 single 1.092 0.020
HSG H16 C8 single 1.092 0.020
HSG H17 C8 single 1.092 0.020
HSG H18 C9 single 1.099 0.020
HSG H19 C10 single 1.099 0.020
HSG H20 C11 single 1.092 0.020
HSG H21 C11 single 1.092 0.020
HSG H22 O3 single 0.967 0.020
HSG H23 C12 single 1.099 0.020
HSG H24 O4 single 0.967 0.020
HSG H25 C13 single 1.099 0.020
HSG H26 O5 single 0.967 0.020
HSG H27 C14 single 1.099 0.020
HSG 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
HSG H28 O6 C14 109.470 3.000
HSG O6 C14 H27 109.470 3.000
HSG O6 C14 C13 109.470 3.000
HSG O6 C14 C9 109.470 3.000
HSG H27 C14 C13 108.340 3.000
HSG H27 C14 C9 108.340 3.000
HSG C13 C14 C9 111.000 3.000
HSG C14 C13 H25 108.340 3.000
HSG C14 C13 O5 109.470 3.000
HSG C14 C13 C12 111.000 3.000
HSG H25 C13 O5 109.470 3.000
HSG H25 C13 C12 108.340 3.000
HSG O5 C13 C12 109.470 3.000
HSG C13 O5 H26 109.470 3.000
HSG C13 C12 H23 108.340 3.000
HSG C13 C12 O4 109.470 3.000
HSG C13 C12 C10 111.000 3.000
HSG H23 C12 O4 109.470 3.000
HSG H23 C12 C10 108.340 3.000
HSG O4 C12 C10 109.470 3.000
HSG C12 O4 H24 109.470 3.000
HSG C12 C10 H19 108.340 3.000
HSG C12 C10 C11 111.000 3.000
HSG C12 C10 O2 109.470 3.000
HSG H19 C10 C11 108.340 3.000
HSG H19 C10 O2 109.470 3.000
HSG C11 C10 O2 109.470 3.000
HSG C10 C11 H20 109.470 3.000
HSG C10 C11 H21 109.470 3.000
HSG C10 C11 O3 109.470 3.000
HSG H20 C11 H21 107.900 3.000
HSG H20 C11 O3 109.470 3.000
HSG H21 C11 O3 109.470 3.000
HSG C11 O3 H22 109.470 3.000
HSG C10 O2 C9 111.800 3.000
HSG C14 C9 H18 108.340 3.000
HSG C14 C9 O1 109.470 3.000
HSG C14 C9 O2 109.470 3.000
HSG H18 C9 O1 109.470 3.000
HSG H18 C9 O2 109.470 3.000
HSG O1 C9 O2 109.470 3.000
HSG C9 O1 C8 111.800 3.000
HSG O1 C8 H16 109.470 3.000
HSG O1 C8 H17 109.470 3.000
HSG O1 C8 C7 109.470 3.000
HSG H16 C8 H17 107.900 3.000
HSG H16 C8 C7 109.470 3.000
HSG H17 C8 C7 109.470 3.000
HSG C8 C7 H14 109.470 3.000
HSG C8 C7 H15 109.470 3.000
HSG C8 C7 C6 111.000 3.000
HSG H14 C7 H15 107.900 3.000
HSG H14 C7 C6 109.470 3.000
HSG H15 C7 C6 109.470 3.000
HSG C7 C6 H12 109.470 3.000
HSG C7 C6 H13 109.470 3.000
HSG C7 C6 C5 111.000 3.000
HSG H12 C6 H13 107.900 3.000
HSG H12 C6 C5 109.470 3.000
HSG H13 C6 C5 109.470 3.000
HSG C6 C5 H10 109.470 3.000
HSG C6 C5 H11 109.470 3.000
HSG C6 C5 C4 111.000 3.000
HSG H10 C5 H11 107.900 3.000
HSG H10 C5 C4 109.470 3.000
HSG H11 C5 C4 109.470 3.000
HSG C5 C4 H8 109.470 3.000
HSG C5 C4 H9 109.470 3.000
HSG C5 C4 C3 111.000 3.000
HSG H8 C4 H9 107.900 3.000
HSG H8 C4 C3 109.470 3.000
HSG H9 C4 C3 109.470 3.000
HSG C4 C3 H6 109.470 3.000
HSG C4 C3 H7 109.470 3.000
HSG C4 C3 C2 111.000 3.000
HSG H6 C3 H7 107.900 3.000
HSG H6 C3 C2 109.470 3.000
HSG H7 C3 C2 109.470 3.000
HSG C3 C2 H4 109.470 3.000
HSG C3 C2 H5 109.470 3.000
HSG C3 C2 C1 111.000 3.000
HSG H4 C2 H5 107.900 3.000
HSG H4 C2 C1 109.470 3.000
HSG H5 C2 C1 109.470 3.000
HSG C2 C1 H3 109.470 3.000
HSG C2 C1 H2 109.470 3.000
HSG C2 C1 H1 109.470 3.000
HSG H3 C1 H2 109.470 3.000
HSG H3 C1 H1 109.470 3.000
HSG 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
HSG var_1 H28 O6 C14 C9 59.948 20.000 1
HSG var_2 O6 C14 C13 C12 -60.000 20.000 3
HSG var_3 C14 C13 O5 H26 -60.470 20.000 1
HSG var_4 C14 C13 C12 C10 -60.000 20.000 3
HSG var_5 C13 C12 O4 H24 -60.285 20.000 1
HSG var_6 C13 C12 C10 O2 60.000 20.000 3
HSG var_7 C12 C10 C11 O3 175.076 20.000 3
HSG var_8 C10 C11 O3 H22 179.961 20.000 1
HSG var_9 C12 C10 O2 C9 -60.000 20.000 1
HSG var_10 O6 C14 C9 O1 180.000 20.000 3
HSG var_11 C14 C9 O2 C10 60.000 20.000 1
HSG var_12 C14 C9 O1 C8 175.038 20.000 1
HSG var_13 C9 O1 C8 C7 179.973 20.000 1
HSG var_14 O1 C8 C7 C6 -179.968 20.000 3
HSG var_15 C8 C7 C6 C5 -179.954 20.000 3
HSG var_16 C7 C6 C5 C4 180.000 20.000 3
HSG var_17 C6 C5 C4 C3 179.954 20.000 3
HSG var_18 C5 C4 C3 C2 180.000 20.000 3
HSG var_19 C4 C3 C2 C1 -179.948 20.000 3
HSG var_20 C3 C2 C1 H1 -60.053 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
HSG chir_01 C9 O1 O2 C14 positiv
HSG chir_02 C10 O2 C11 C12 negativ
HSG chir_03 C12 C10 O4 C13 positiv
HSG chir_04 C13 C12 O5 C14 positiv
HSG chir_05 C14 C9 C13 O6 negativ
# ------------------------------------------------------
|
