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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
2OS 2OS '3-N-OCTANOYLSUCROSE ' non-polymer 68 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2OS
#
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
2OS O7 O O -0.500 0.000 0.000 0.000
2OS C4 C C 0.000 -0.399 0.513 1.069
2OS C7 C CH2 0.000 0.596 0.965 2.106
2OS H71 H H 0.000 0.421 0.422 3.037
2OS H72 H H 0.000 0.476 2.036 2.282
2OS C8 C CH2 0.000 2.015 0.684 1.608
2OS H81 H H 0.000 2.188 1.227 0.677
2OS H82 H H 0.000 2.132 -0.387 1.431
2OS C9 C CH2 0.000 3.026 1.142 2.662
2OS H91 H H 0.000 2.850 0.599 3.593
2OS H92 H H 0.000 2.906 2.213 2.838
2OS C10 C CH2 0.000 4.444 0.860 2.165
2OS H101 H H 0.000 4.617 1.402 1.233
2OS H102 H H 0.000 4.561 -0.211 1.989
2OS C11 C CH2 0.000 5.455 1.319 3.219
2OS H111 H H 0.000 5.280 0.777 4.151
2OS H112 H H 0.000 5.335 2.390 3.395
2OS C12 C CH2 0.000 6.873 1.037 2.721
2OS H121 H H 0.000 7.045 1.579 1.789
2OS H122 H H 0.000 6.990 -0.034 2.545
2OS C31 C CH3 0.000 7.884 1.495 3.774
2OS H313 H H 0.000 7.772 2.535 3.947
2OS H312 H H 0.000 7.718 0.970 4.680
2OS H311 H H 0.000 8.868 1.300 3.432
2OS O11 O O2 -0.500 -1.625 0.652 1.275
2OS C27 C CH1 0.000 -2.673 0.227 0.290
2OS H27 H H 0.000 -2.289 -0.623 -0.290
2OS C24 C CH1 0.000 -2.973 1.383 -0.671
2OS H24 H H 0.000 -3.282 2.267 -0.095
2OS O9 O OH1 0.000 -1.807 1.695 -1.434
2OS HO9 H H 0.000 -2.006 2.421 -2.042
2OS C16 C CH1 0.000 -3.977 -0.194 0.978
2OS H16 H H 0.000 -4.331 0.620 1.625
2OS O13 O OH1 0.000 -3.745 -1.364 1.765
2OS H13 H H 0.000 -4.568 -1.629 2.197
2OS C29 C CH1 0.000 -5.029 -0.494 -0.091
2OS H29 H H 0.000 -4.662 -1.293 -0.751
2OS C32 C CH2 0.000 -6.325 -0.948 0.584
2OS H321 H H 0.000 -6.752 -0.115 1.147
2OS H322 H H 0.000 -6.110 -1.774 1.265
2OS O17 O OH1 0.000 -7.255 -1.379 -0.411
2OS H17 H H 0.000 -8.100 -1.592 0.008
2OS O15 O O2 0.000 -5.283 0.678 -0.862
2OS C21 C CH1 0.000 -4.105 0.965 -1.613
2OS H21 H H 0.000 -4.312 1.781 -2.319
2OS O6 O O2 0.000 -3.709 -0.200 -2.337
2OS C13 C CT 0.000 -4.277 -0.090 -3.643
2OS C18 C CH2 0.000 -3.468 0.904 -4.477
2OS H181 H H 0.000 -3.933 1.018 -5.459
2OS H182 H H 0.000 -2.449 0.531 -4.600
2OS O3 O OH1 0.000 -3.437 2.169 -3.813
2OS HO3 H H 0.000 -2.926 2.797 -4.342
2OS C3 C CH1 0.000 -4.281 -1.471 -4.332
2OS H3 H H 0.000 -4.081 -1.371 -5.408
2OS O5 O OH1 0.000 -3.338 -2.353 -3.718
2OS HO5 H H 0.000 -3.423 -3.234 -4.106
2OS C2 C CH1 0.000 -5.738 -1.956 -4.083
2OS H2 H H 0.000 -5.835 -2.420 -3.092
2OS O4 O OH1 0.000 -6.166 -2.850 -5.113
2OS HO4 H H 0.000 -7.105 -3.050 -4.995
2OS O2 O O2 0.000 -5.637 0.351 -3.544
2OS C1 C CH1 0.000 -6.511 -0.616 -4.148
2OS H1 H H 0.000 -6.715 -0.344 -5.194
2OS C17 C CH2 0.000 -7.818 -0.716 -3.362
2OS H171 H H 0.000 -7.597 -0.943 -2.317
2OS H172 H H 0.000 -8.436 -1.511 -3.783
2OS O1 O OH1 0.000 -8.518 0.528 -3.443
2OS HO1 H H 0.000 -9.305 0.492 -2.882
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
2OS O7 n/a C4 START
2OS C4 O7 O11 .
2OS C7 C4 C8 .
2OS H71 C7 . .
2OS H72 C7 . .
2OS C8 C7 C9 .
2OS H81 C8 . .
2OS H82 C8 . .
2OS C9 C8 C10 .
2OS H91 C9 . .
2OS H92 C9 . .
2OS C10 C9 C11 .
2OS H101 C10 . .
2OS H102 C10 . .
2OS C11 C10 C12 .
2OS H111 C11 . .
2OS H112 C11 . .
2OS C12 C11 C31 .
2OS H121 C12 . .
2OS H122 C12 . .
2OS C31 C12 H311 .
2OS H313 C31 . .
2OS H312 C31 . .
2OS H311 C31 . .
2OS O11 C4 C27 .
2OS C27 O11 C16 .
2OS H27 C27 . .
2OS C24 C27 O9 .
2OS H24 C24 . .
2OS O9 C24 HO9 .
2OS HO9 O9 . .
2OS C16 C27 C29 .
2OS H16 C16 . .
2OS O13 C16 H13 .
2OS H13 O13 . .
2OS C29 C16 O15 .
2OS H29 C29 . .
2OS C32 C29 O17 .
2OS H321 C32 . .
2OS H322 C32 . .
2OS O17 C32 H17 .
2OS H17 O17 . .
2OS O15 C29 C21 .
2OS C21 O15 O6 .
2OS H21 C21 . .
2OS O6 C21 C13 .
2OS C13 O6 O2 .
2OS C18 C13 O3 .
2OS H181 C18 . .
2OS H182 C18 . .
2OS O3 C18 HO3 .
2OS HO3 O3 . .
2OS C3 C13 C2 .
2OS H3 C3 . .
2OS O5 C3 HO5 .
2OS HO5 O5 . .
2OS C2 C3 O4 .
2OS H2 C2 . .
2OS O4 C2 HO4 .
2OS HO4 O4 . .
2OS O2 C13 C1 .
2OS C1 O2 C17 .
2OS H1 C1 . .
2OS C17 C1 O1 .
2OS H171 C17 . .
2OS H172 C17 . .
2OS O1 C17 HO1 .
2OS HO1 O1 . END
2OS C1 C2 . ADD
2OS C21 C24 . 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
2OS C7 C4 single 1.510 0.020
2OS O11 C4 deloc 1.454 0.020
2OS C4 O7 deloc 1.220 0.020
2OS C8 C7 single 1.524 0.020
2OS H71 C7 single 1.092 0.020
2OS H72 C7 single 1.092 0.020
2OS C9 C8 single 1.524 0.020
2OS H81 C8 single 1.092 0.020
2OS H82 C8 single 1.092 0.020
2OS C10 C9 single 1.524 0.020
2OS H91 C9 single 1.092 0.020
2OS H92 C9 single 1.092 0.020
2OS C11 C10 single 1.524 0.020
2OS H101 C10 single 1.092 0.020
2OS H102 C10 single 1.092 0.020
2OS C12 C11 single 1.524 0.020
2OS H111 C11 single 1.092 0.020
2OS H112 C11 single 1.092 0.020
2OS C31 C12 single 1.513 0.020
2OS H121 C12 single 1.092 0.020
2OS H122 C12 single 1.092 0.020
2OS C1 C2 single 1.524 0.020
2OS C1 O2 single 1.426 0.020
2OS C17 C1 single 1.524 0.020
2OS H1 C1 single 1.099 0.020
2OS C2 C3 single 1.524 0.020
2OS O4 C2 single 1.432 0.020
2OS H2 C2 single 1.099 0.020
2OS C3 C13 single 1.524 0.020
2OS O5 C3 single 1.432 0.020
2OS H3 C3 single 1.099 0.020
2OS O2 C13 single 1.426 0.020
2OS C18 C13 single 1.524 0.020
2OS C13 O6 single 1.426 0.020
2OS HO4 O4 single 0.967 0.020
2OS O1 C17 single 1.432 0.020
2OS H171 C17 single 1.092 0.020
2OS H172 C17 single 1.092 0.020
2OS HO1 O1 single 0.967 0.020
2OS O3 C18 single 1.432 0.020
2OS H181 C18 single 1.092 0.020
2OS H182 C18 single 1.092 0.020
2OS HO3 O3 single 0.967 0.020
2OS HO5 O5 single 0.967 0.020
2OS C21 C24 single 1.524 0.020
2OS C21 O15 single 1.426 0.020
2OS O6 C21 single 1.426 0.020
2OS H21 C21 single 1.099 0.020
2OS C24 C27 single 1.524 0.020
2OS O9 C24 single 1.432 0.020
2OS H24 C24 single 1.099 0.020
2OS C16 C27 single 1.524 0.020
2OS C27 O11 single 1.426 0.020
2OS H27 C27 single 1.099 0.020
2OS C29 C16 single 1.524 0.020
2OS O13 C16 single 1.432 0.020
2OS H16 C16 single 1.099 0.020
2OS O15 C29 single 1.426 0.020
2OS C32 C29 single 1.524 0.020
2OS H29 C29 single 1.099 0.020
2OS HO9 O9 single 0.967 0.020
2OS H13 O13 single 0.967 0.020
2OS O17 C32 single 1.432 0.020
2OS H321 C32 single 1.092 0.020
2OS H322 C32 single 1.092 0.020
2OS H17 O17 single 0.967 0.020
2OS H311 C31 single 1.059 0.020
2OS H312 C31 single 1.059 0.020
2OS H313 C31 single 1.059 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
2OS O7 C4 C7 120.500 3.000
2OS O7 C4 O11 119.000 3.000
2OS C7 C4 O11 120.000 3.000
2OS C4 C7 H71 109.470 3.000
2OS C4 C7 H72 109.470 3.000
2OS C4 C7 C8 109.470 3.000
2OS H71 C7 H72 107.900 3.000
2OS H71 C7 C8 109.470 3.000
2OS H72 C7 C8 109.470 3.000
2OS C7 C8 H81 109.470 3.000
2OS C7 C8 H82 109.470 3.000
2OS C7 C8 C9 111.000 3.000
2OS H81 C8 H82 107.900 3.000
2OS H81 C8 C9 109.470 3.000
2OS H82 C8 C9 109.470 3.000
2OS C8 C9 H91 109.470 3.000
2OS C8 C9 H92 109.470 3.000
2OS C8 C9 C10 111.000 3.000
2OS H91 C9 H92 107.900 3.000
2OS H91 C9 C10 109.470 3.000
2OS H92 C9 C10 109.470 3.000
2OS C9 C10 H101 109.470 3.000
2OS C9 C10 H102 109.470 3.000
2OS C9 C10 C11 111.000 3.000
2OS H101 C10 H102 107.900 3.000
2OS H101 C10 C11 109.470 3.000
2OS H102 C10 C11 109.470 3.000
2OS C10 C11 H111 109.470 3.000
2OS C10 C11 H112 109.470 3.000
2OS C10 C11 C12 111.000 3.000
2OS H111 C11 H112 107.900 3.000
2OS H111 C11 C12 109.470 3.000
2OS H112 C11 C12 109.470 3.000
2OS C11 C12 H121 109.470 3.000
2OS C11 C12 H122 109.470 3.000
2OS C11 C12 C31 111.000 3.000
2OS H121 C12 H122 107.900 3.000
2OS H121 C12 C31 109.470 3.000
2OS H122 C12 C31 109.470 3.000
2OS C12 C31 H313 109.470 3.000
2OS C12 C31 H312 109.470 3.000
2OS C12 C31 H311 109.470 3.000
2OS H313 C31 H312 109.470 3.000
2OS H313 C31 H311 109.470 3.000
2OS H312 C31 H311 109.470 3.000
2OS C4 O11 C27 111.800 3.000
2OS O11 C27 H27 109.470 3.000
2OS O11 C27 C24 109.470 3.000
2OS O11 C27 C16 109.470 3.000
2OS H27 C27 C24 108.340 3.000
2OS H27 C27 C16 108.340 3.000
2OS C24 C27 C16 111.000 3.000
2OS C27 C24 H24 108.340 3.000
2OS C27 C24 O9 109.470 3.000
2OS C27 C24 C21 111.000 3.000
2OS H24 C24 O9 109.470 3.000
2OS H24 C24 C21 108.340 3.000
2OS O9 C24 C21 109.470 3.000
2OS C24 O9 HO9 109.470 3.000
2OS C27 C16 H16 108.340 3.000
2OS C27 C16 O13 109.470 3.000
2OS C27 C16 C29 111.000 3.000
2OS H16 C16 O13 109.470 3.000
2OS H16 C16 C29 108.340 3.000
2OS O13 C16 C29 109.470 3.000
2OS C16 O13 H13 109.470 3.000
2OS C16 C29 H29 108.340 3.000
2OS C16 C29 C32 111.000 3.000
2OS C16 C29 O15 109.470 3.000
2OS H29 C29 C32 108.340 3.000
2OS H29 C29 O15 109.470 3.000
2OS C32 C29 O15 109.470 3.000
2OS C29 C32 H321 109.470 3.000
2OS C29 C32 H322 109.470 3.000
2OS C29 C32 O17 109.470 3.000
2OS H321 C32 H322 107.900 3.000
2OS H321 C32 O17 109.470 3.000
2OS H322 C32 O17 109.470 3.000
2OS C32 O17 H17 109.470 3.000
2OS C29 O15 C21 111.800 3.000
2OS O15 C21 H21 109.470 3.000
2OS O15 C21 O6 109.470 3.000
2OS O15 C21 C24 109.470 3.000
2OS H21 C21 O6 109.470 3.000
2OS H21 C21 C24 108.340 3.000
2OS O6 C21 C24 109.470 3.000
2OS C21 O6 C13 111.800 3.000
2OS O6 C13 C3 109.470 3.000
2OS O6 C13 C18 109.470 3.000
2OS O6 C13 O2 109.500 3.000
2OS C3 C13 C18 111.000 3.000
2OS C3 C13 O2 109.470 3.000
2OS C18 C13 O2 109.470 3.000
2OS C13 C3 H3 108.340 3.000
2OS C13 C3 O5 109.470 3.000
2OS C13 C3 C2 111.000 3.000
2OS H3 C3 O5 109.470 3.000
2OS H3 C3 C2 108.340 3.000
2OS O5 C3 C2 109.470 3.000
2OS C3 O5 HO5 109.470 3.000
2OS C3 C2 H2 108.340 3.000
2OS C3 C2 O4 109.470 3.000
2OS C3 C2 C1 111.000 3.000
2OS H2 C2 O4 109.470 3.000
2OS H2 C2 C1 108.340 3.000
2OS O4 C2 C1 109.470 3.000
2OS C2 O4 HO4 109.470 3.000
2OS C13 C18 H181 109.470 3.000
2OS C13 C18 H182 109.470 3.000
2OS C13 C18 O3 109.470 3.000
2OS H181 C18 H182 107.900 3.000
2OS H181 C18 O3 109.470 3.000
2OS H182 C18 O3 109.470 3.000
2OS C18 O3 HO3 109.470 3.000
2OS C13 O2 C1 111.800 3.000
2OS O2 C1 H1 109.470 3.000
2OS O2 C1 C17 109.470 3.000
2OS O2 C1 C2 109.470 3.000
2OS H1 C1 C17 108.340 3.000
2OS H1 C1 C2 108.340 3.000
2OS C17 C1 C2 111.000 3.000
2OS C1 C17 H171 109.470 3.000
2OS C1 C17 H172 109.470 3.000
2OS C1 C17 O1 109.470 3.000
2OS H171 C17 H172 107.900 3.000
2OS H171 C17 O1 109.470 3.000
2OS H172 C17 O1 109.470 3.000
2OS C17 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
2OS var_1 O7 C4 C7 C8 -0.006 20.000 3
2OS var_2 C4 C7 C8 C9 -179.976 20.000 3
2OS var_3 C7 C8 C9 C10 179.947 20.000 3
2OS var_4 C8 C9 C10 C11 179.965 20.000 3
2OS var_5 C9 C10 C11 C12 -179.980 20.000 3
2OS var_6 C10 C11 C12 C31 -179.983 20.000 3
2OS var_7 C11 C12 C31 H311 179.982 20.000 3
2OS var_8 O7 C4 O11 C27 0.027 20.000 1
2OS var_9 C4 O11 C27 C16 149.814 20.000 1
2OS var_10 O11 C27 C24 O9 60.000 20.000 3
2OS var_11 C27 C24 O9 HO9 179.603 20.000 1
2OS var_12 O11 C27 C16 C29 180.000 20.000 3
2OS var_13 C27 C16 O13 H13 -179.927 20.000 1
2OS var_14 C27 C16 C29 O15 -60.000 20.000 3
2OS var_15 C16 C29 C32 O17 -173.174 20.000 3
2OS var_16 C29 C32 O17 H17 -175.034 20.000 1
2OS var_17 C16 C29 O15 C21 60.000 20.000 1
2OS var_18 C29 O15 C21 O6 60.000 20.000 1
2OS var_19 O15 C21 C24 C27 60.000 20.000 3
2OS var_20 O15 C21 O6 C13 94.589 20.000 1
2OS var_21 C21 O6 C13 O2 -44.044 20.000 1
2OS var_22 O6 C13 C3 C2 90.000 20.000 1
2OS var_23 C13 C3 O5 HO5 174.267 20.000 1
2OS var_24 C13 C3 C2 O4 150.000 20.000 3
2OS var_25 C3 C2 O4 HO4 -173.066 20.000 1
2OS var_26 O6 C13 C18 O3 -57.402 20.000 1
2OS var_27 C13 C18 O3 HO3 -179.958 20.000 1
2OS var_28 O6 C13 O2 C1 -120.000 20.000 1
2OS var_29 C13 O2 C1 C17 150.000 20.000 1
2OS var_30 O2 C1 C2 C3 -30.000 20.000 3
2OS var_31 O2 C1 C17 O1 64.588 20.000 3
2OS var_32 C1 C17 O1 HO1 -174.981 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
2OS chir_01 C1 C2 O2 C17 positiv
2OS chir_02 C2 C1 C3 O4 positiv
2OS chir_03 C3 C2 C13 O5 negativ
2OS chir_04 C13 C3 O2 C18 positiv
2OS chir_05 C21 C24 O15 O6 positiv
2OS chir_06 C24 C21 C27 O9 negativ
2OS chir_07 C27 C24 C16 O11 positiv
2OS chir_08 C16 C27 C29 O13 negativ
2OS chir_09 C29 C16 O15 C32 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
2OS plan-1 C4 0.020
2OS plan-1 C7 0.000
2OS plan-1 O11 0.000
2OS plan-1 O7 0.000
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