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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
KOS KOS '17-DESMETHOXY-17-N,N-DIMETHYLAMINOET' non-polymer 92 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KOS
#
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
KOS O9 O O 0.000 0.000 0.000 0.000
KOS C21 C CR6 0.000 0.724 0.765 -0.608
KOS C16 C CR6 0.000 0.622 0.829 -2.022
KOS C15 C CH2 0.000 -0.476 0.052 -2.702
KOS H151 H H 0.000 -0.264 -1.017 -2.630
KOS H152 H H 0.000 -0.530 0.341 -3.753
KOS C14 C CH1 0.000 -1.812 0.357 -2.016
KOS H14 H H 0.000 -1.637 0.987 -1.133
KOS C28 C CH3 0.000 -2.720 1.096 -3.002
KOS H283 H H 0.000 -2.885 0.490 -3.855
KOS H282 H H 0.000 -3.648 1.310 -2.537
KOS H281 H H 0.000 -2.258 2.003 -3.298
KOS C13 C CH2 0.000 -2.475 -0.950 -1.587
KOS H132 H H 0.000 -1.731 -1.575 -1.091
KOS H131 H H 0.000 -2.846 -1.464 -2.477
KOS C20 C CR6 0.000 1.726 1.586 0.122
KOS C19 C CR16 0.000 2.638 2.300 -0.573
KOS H19 H H 0.000 3.404 2.859 -0.050
KOS C18 C CR6 0.000 2.584 2.313 -2.034
KOS O8 O O 0.000 3.411 2.934 -2.672
KOS C17 C CR6 0.000 1.505 1.561 -2.738
KOS N29 N NH1 0.000 1.432 1.623 -4.108
KOS H29 H H 0.000 0.709 1.116 -4.598
KOS C30 C CH2 0.000 2.401 2.424 -4.860
KOS H301 H H 0.000 3.408 2.050 -4.665
KOS H302 H H 0.000 2.333 3.466 -4.543
KOS C31 C CH2 0.000 2.098 2.323 -6.356
KOS H311 H H 0.000 1.091 2.696 -6.548
KOS H312 H H 0.000 2.164 1.279 -6.670
KOS N32 N NT 0.000 3.072 3.124 -7.108
KOS C34 C CH3 0.000 2.828 4.529 -6.750
KOS H343 H H 0.000 1.837 4.793 -7.014
KOS H342 H H 0.000 2.962 4.656 -5.708
KOS H341 H H 0.000 3.509 5.149 -7.272
KOS C33 C CH3 0.000 2.726 2.984 -8.529
KOS H333 H H 0.000 2.784 1.964 -8.807
KOS H332 H H 0.000 1.741 3.338 -8.689
KOS H331 H H 0.000 3.404 3.550 -9.114
KOS N1 N NH1 0.000 1.735 1.579 1.504
KOS HN1 H H 0.000 2.601 1.707 2.007
KOS C1 C C 0.000 0.591 1.400 2.171
KOS O1 O O 0.000 -0.462 1.644 1.611
KOS C2 C C 0.000 0.513 0.915 3.544
KOS C22 C CH3 0.000 1.758 0.623 4.331
KOS H223 H H 0.000 2.320 -0.126 3.837
KOS H222 H H 0.000 2.339 1.504 4.413
KOS H221 H H 0.000 1.492 0.284 5.298
KOS C3 C C1 0.000 -0.720 0.736 4.076
KOS H3 H H 0.000 -1.580 0.947 3.464
KOS C4 C C1 0.000 -0.932 0.271 5.438
KOS H4 H H 0.000 -0.083 0.113 6.083
KOS C5 C C1 0.000 -2.162 0.037 5.901
KOS H5 H H 0.000 -2.282 -0.302 6.916
KOS C6 C CH1 0.000 -3.385 0.234 5.047
KOS H6 H H 0.000 -3.101 0.701 4.094
KOS O2 O O2 0.000 -4.304 1.082 5.745
KOS C23 C CH3 0.000 -3.991 2.425 5.370
KOS H233 H H 0.000 -2.992 2.646 5.644
KOS H232 H H 0.000 -4.102 2.535 4.322
KOS H231 H H 0.000 -4.648 3.093 5.865
KOS C7 C CH1 0.000 -4.054 -1.117 4.780
KOS H7 H H 0.000 -3.282 -1.896 4.700
KOS O3 O O2 0.000 -4.950 -1.440 5.876
KOS C24 C C 0.000 -5.177 -2.724 6.205
KOS O4 O O 0.000 -4.630 -3.616 5.585
KOS N2 N NH2 0.000 -6.009 -3.024 7.222
KOS HN22 H H 0.000 -6.467 -2.285 7.742
KOS HN21 H H 0.000 -6.183 -3.990 7.473
KOS C8 C C 0.000 -4.838 -1.054 3.491
KOS C25 C CH3 0.000 -6.106 -0.243 3.438
KOS H253 H H 0.000 -6.798 -0.620 4.146
KOS H252 H H 0.000 -5.890 0.770 3.663
KOS H251 H H 0.000 -6.527 -0.305 2.467
KOS C9 C C1 0.000 -4.396 -1.712 2.449
KOS H9 H H 0.000 -3.484 -2.276 2.548
KOS C10 C CH1 0.000 -5.101 -1.719 1.120
KOS H10 H H 0.000 -5.584 -0.746 0.948
KOS C26 C CH3 0.000 -6.153 -2.834 1.103
KOS H263 H H 0.000 -6.650 -2.838 0.167
KOS H262 H H 0.000 -5.680 -3.770 1.254
KOS H261 H H 0.000 -6.859 -2.668 1.875
KOS C11 C CH1 0.000 -4.077 -1.996 0.013
KOS H11 H H 0.000 -3.203 -2.504 0.443
KOS O5 O OH1 0.000 -4.672 -2.834 -0.980
KOS HO5 H H 0.000 -4.946 -3.668 -0.575
KOS C12 C CH1 0.000 -3.636 -0.680 -0.631
KOS H12 H H 0.000 -4.477 -0.246 -1.190
KOS O6 O O2 0.000 -3.222 0.231 0.389
KOS C27 C CH3 0.000 -4.072 1.376 0.290
KOS H273 H H 0.000 -3.895 1.868 -0.631
KOS H272 H H 0.000 -5.085 1.070 0.338
KOS H271 H H 0.000 -3.866 2.039 1.089
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
KOS O9 n/a C21 START
KOS C21 O9 C20 .
KOS C16 C21 C15 .
KOS C15 C16 C14 .
KOS H151 C15 . .
KOS H152 C15 . .
KOS C14 C15 C13 .
KOS H14 C14 . .
KOS C28 C14 H281 .
KOS H283 C28 . .
KOS H282 C28 . .
KOS H281 C28 . .
KOS C13 C14 H131 .
KOS H132 C13 . .
KOS H131 C13 . .
KOS C20 C21 N1 .
KOS C19 C20 C18 .
KOS H19 C19 . .
KOS C18 C19 C17 .
KOS O8 C18 . .
KOS C17 C18 N29 .
KOS N29 C17 C30 .
KOS H29 N29 . .
KOS C30 N29 C31 .
KOS H301 C30 . .
KOS H302 C30 . .
KOS C31 C30 N32 .
KOS H311 C31 . .
KOS H312 C31 . .
KOS N32 C31 C33 .
KOS C34 N32 H341 .
KOS H343 C34 . .
KOS H342 C34 . .
KOS H341 C34 . .
KOS C33 N32 H331 .
KOS H333 C33 . .
KOS H332 C33 . .
KOS H331 C33 . .
KOS N1 C20 C1 .
KOS HN1 N1 . .
KOS C1 N1 C2 .
KOS O1 C1 . .
KOS C2 C1 C3 .
KOS C22 C2 H221 .
KOS H223 C22 . .
KOS H222 C22 . .
KOS H221 C22 . .
KOS C3 C2 C4 .
KOS H3 C3 . .
KOS C4 C3 C5 .
KOS H4 C4 . .
KOS C5 C4 C6 .
KOS H5 C5 . .
KOS C6 C5 C7 .
KOS H6 C6 . .
KOS O2 C6 C23 .
KOS C23 O2 H231 .
KOS H233 C23 . .
KOS H232 C23 . .
KOS H231 C23 . .
KOS C7 C6 C8 .
KOS H7 C7 . .
KOS O3 C7 C24 .
KOS C24 O3 N2 .
KOS O4 C24 . .
KOS N2 C24 HN21 .
KOS HN22 N2 . .
KOS HN21 N2 . .
KOS C8 C7 C9 .
KOS C25 C8 H251 .
KOS H253 C25 . .
KOS H252 C25 . .
KOS H251 C25 . .
KOS C9 C8 C10 .
KOS H9 C9 . .
KOS C10 C9 C11 .
KOS H10 C10 . .
KOS C26 C10 H261 .
KOS H263 C26 . .
KOS H262 C26 . .
KOS H261 C26 . .
KOS C11 C10 C12 .
KOS H11 C11 . .
KOS O5 C11 HO5 .
KOS HO5 O5 . .
KOS C12 C11 O6 .
KOS H12 C12 . .
KOS O6 C12 C27 .
KOS C27 O6 H271 .
KOS H273 C27 . .
KOS H272 C27 . .
KOS H271 C27 . END
KOS C12 C13 . ADD
KOS C16 C17 . 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
KOS C27 O6 single 1.426 0.020
KOS H271 C27 single 1.059 0.020
KOS H272 C27 single 1.059 0.020
KOS H273 C27 single 1.059 0.020
KOS O6 C12 single 1.426 0.020
KOS C12 C13 single 1.524 0.020
KOS C12 C11 single 1.524 0.020
KOS H12 C12 single 1.099 0.020
KOS C13 C14 single 1.524 0.020
KOS H131 C13 single 1.092 0.020
KOS H132 C13 single 1.092 0.020
KOS C28 C14 single 1.524 0.020
KOS C14 C15 single 1.524 0.020
KOS H14 C14 single 1.099 0.020
KOS H281 C28 single 1.059 0.020
KOS H282 C28 single 1.059 0.020
KOS H283 C28 single 1.059 0.020
KOS C15 C16 single 1.511 0.020
KOS H151 C15 single 1.092 0.020
KOS H152 C15 single 1.092 0.020
KOS C16 C17 double 1.487 0.020
KOS C16 C21 single 1.487 0.020
KOS N29 C17 single 1.350 0.020
KOS C17 C18 single 1.487 0.020
KOS C30 N29 single 1.450 0.020
KOS H29 N29 single 1.010 0.020
KOS C31 C30 single 1.524 0.020
KOS H301 C30 single 1.092 0.020
KOS H302 C30 single 1.092 0.020
KOS N32 C31 single 1.469 0.020
KOS H311 C31 single 1.092 0.020
KOS H312 C31 single 1.092 0.020
KOS C33 N32 single 1.469 0.020
KOS C34 N32 single 1.469 0.020
KOS H331 C33 single 1.059 0.020
KOS H332 C33 single 1.059 0.020
KOS H333 C33 single 1.059 0.020
KOS H341 C34 single 1.059 0.020
KOS H342 C34 single 1.059 0.020
KOS H343 C34 single 1.059 0.020
KOS O8 C18 double 1.250 0.020
KOS C18 C19 single 1.390 0.020
KOS C19 C20 double 1.390 0.020
KOS H19 C19 single 1.083 0.020
KOS N1 C20 single 1.350 0.020
KOS C20 C21 single 1.487 0.020
KOS C1 N1 single 1.330 0.020
KOS HN1 N1 single 1.010 0.020
KOS O1 C1 double 1.220 0.020
KOS C2 C1 single 1.460 0.020
KOS C22 C2 single 1.500 0.020
KOS C3 C2 double 1.340 0.020
KOS H221 C22 single 1.059 0.020
KOS H222 C22 single 1.059 0.020
KOS H223 C22 single 1.059 0.020
KOS C4 C3 single 1.460 0.020
KOS H3 C3 single 1.077 0.020
KOS C5 C4 double 1.330 0.020
KOS H4 C4 single 1.077 0.020
KOS C6 C5 single 1.510 0.020
KOS H5 C5 single 1.077 0.020
KOS O2 C6 single 1.426 0.020
KOS C7 C6 single 1.524 0.020
KOS H6 C6 single 1.099 0.020
KOS C23 O2 single 1.426 0.020
KOS H231 C23 single 1.059 0.020
KOS H232 C23 single 1.059 0.020
KOS H233 C23 single 1.059 0.020
KOS O3 C7 single 1.426 0.020
KOS C8 C7 single 1.500 0.020
KOS H7 C7 single 1.099 0.020
KOS C24 O3 single 1.454 0.020
KOS N2 C24 single 1.332 0.020
KOS O4 C24 double 1.220 0.020
KOS HN21 N2 single 1.010 0.020
KOS HN22 N2 single 1.010 0.020
KOS C25 C8 single 1.500 0.020
KOS C9 C8 double 1.340 0.020
KOS H251 C25 single 1.059 0.020
KOS H252 C25 single 1.059 0.020
KOS H253 C25 single 1.059 0.020
KOS C10 C9 single 1.510 0.020
KOS H9 C9 single 1.077 0.020
KOS C26 C10 single 1.524 0.020
KOS C11 C10 single 1.524 0.020
KOS H10 C10 single 1.099 0.020
KOS H261 C26 single 1.059 0.020
KOS H262 C26 single 1.059 0.020
KOS H263 C26 single 1.059 0.020
KOS O5 C11 single 1.432 0.020
KOS H11 C11 single 1.099 0.020
KOS HO5 O5 single 0.967 0.020
KOS C21 O9 double 1.250 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
KOS O9 C21 C16 120.000 3.000
KOS O9 C21 C20 120.000 3.000
KOS C16 C21 C20 120.000 3.000
KOS C21 C16 C15 120.000 3.000
KOS C21 C16 C17 120.000 3.000
KOS C15 C16 C17 120.000 3.000
KOS C16 C15 H151 109.470 3.000
KOS C16 C15 H152 109.470 3.000
KOS C16 C15 C14 109.470 3.000
KOS H151 C15 H152 107.900 3.000
KOS H151 C15 C14 109.470 3.000
KOS H152 C15 C14 109.470 3.000
KOS C15 C14 H14 108.340 3.000
KOS C15 C14 C28 111.000 3.000
KOS C15 C14 C13 109.470 3.000
KOS H14 C14 C28 108.340 3.000
KOS H14 C14 C13 108.340 3.000
KOS C28 C14 C13 111.000 3.000
KOS C14 C28 H283 109.470 3.000
KOS C14 C28 H282 109.470 3.000
KOS C14 C28 H281 109.470 3.000
KOS H283 C28 H282 109.470 3.000
KOS H283 C28 H281 109.470 3.000
KOS H282 C28 H281 109.470 3.000
KOS C14 C13 H132 109.470 3.000
KOS C14 C13 H131 109.470 3.000
KOS C14 C13 C12 111.000 3.000
KOS H132 C13 H131 107.900 3.000
KOS H132 C13 C12 109.470 3.000
KOS H131 C13 C12 109.470 3.000
KOS C21 C20 C19 120.000 3.000
KOS C21 C20 N1 120.000 3.000
KOS C19 C20 N1 120.000 3.000
KOS C20 C19 H19 120.000 3.000
KOS C20 C19 C18 120.000 3.000
KOS H19 C19 C18 120.000 3.000
KOS C19 C18 O8 120.000 3.000
KOS C19 C18 C17 120.000 3.000
KOS O8 C18 C17 120.000 3.000
KOS C18 C17 N29 120.000 3.000
KOS C18 C17 C16 120.000 3.000
KOS N29 C17 C16 120.000 3.000
KOS C17 N29 H29 120.000 3.000
KOS C17 N29 C30 120.000 3.000
KOS H29 N29 C30 118.500 3.000
KOS N29 C30 H301 109.470 3.000
KOS N29 C30 H302 109.470 3.000
KOS N29 C30 C31 112.000 3.000
KOS H301 C30 H302 107.900 3.000
KOS H301 C30 C31 109.470 3.000
KOS H302 C30 C31 109.470 3.000
KOS C30 C31 H311 109.470 3.000
KOS C30 C31 H312 109.470 3.000
KOS C30 C31 N32 109.470 3.000
KOS H311 C31 H312 107.900 3.000
KOS H311 C31 N32 109.470 3.000
KOS H312 C31 N32 109.470 3.000
KOS C31 N32 C34 109.470 3.000
KOS C31 N32 C33 109.470 3.000
KOS C34 N32 C33 109.470 3.000
KOS N32 C34 H343 109.470 3.000
KOS N32 C34 H342 109.470 3.000
KOS N32 C34 H341 109.470 3.000
KOS H343 C34 H342 109.470 3.000
KOS H343 C34 H341 109.470 3.000
KOS H342 C34 H341 109.470 3.000
KOS N32 C33 H333 109.470 3.000
KOS N32 C33 H332 109.470 3.000
KOS N32 C33 H331 109.470 3.000
KOS H333 C33 H332 109.470 3.000
KOS H333 C33 H331 109.470 3.000
KOS H332 C33 H331 109.470 3.000
KOS C20 N1 HN1 120.000 3.000
KOS C20 N1 C1 120.000 3.000
KOS HN1 N1 C1 120.000 3.000
KOS N1 C1 O1 123.000 3.000
KOS N1 C1 C2 120.000 3.000
KOS O1 C1 C2 120.500 3.000
KOS C1 C2 C22 120.000 3.000
KOS C1 C2 C3 120.000 3.000
KOS C22 C2 C3 120.000 3.000
KOS C2 C22 H223 109.470 3.000
KOS C2 C22 H222 109.470 3.000
KOS C2 C22 H221 109.470 3.000
KOS H223 C22 H222 109.470 3.000
KOS H223 C22 H221 109.470 3.000
KOS H222 C22 H221 109.470 3.000
KOS C2 C3 H3 120.000 3.000
KOS C2 C3 C4 120.000 3.000
KOS H3 C3 C4 120.000 3.000
KOS C3 C4 H4 120.000 3.000
KOS C3 C4 C5 120.000 3.000
KOS H4 C4 C5 120.000 3.000
KOS C4 C5 H5 120.000 3.000
KOS C4 C5 C6 120.000 3.000
KOS H5 C5 C6 120.000 3.000
KOS C5 C6 H6 108.810 3.000
KOS C5 C6 O2 109.500 3.000
KOS C5 C6 C7 109.470 3.000
KOS H6 C6 O2 109.470 3.000
KOS H6 C6 C7 108.340 3.000
KOS O2 C6 C7 109.470 3.000
KOS C6 O2 C23 111.800 3.000
KOS O2 C23 H233 109.470 3.000
KOS O2 C23 H232 109.470 3.000
KOS O2 C23 H231 109.470 3.000
KOS H233 C23 H232 109.470 3.000
KOS H233 C23 H231 109.470 3.000
KOS H232 C23 H231 109.470 3.000
KOS C6 C7 H7 108.340 3.000
KOS C6 C7 O3 109.470 3.000
KOS C6 C7 C8 109.470 3.000
KOS H7 C7 O3 109.470 3.000
KOS H7 C7 C8 108.810 3.000
KOS O3 C7 C8 109.470 3.000
KOS C7 O3 C24 111.800 3.000
KOS O3 C24 O4 119.000 3.000
KOS O3 C24 N2 120.000 3.000
KOS O4 C24 N2 123.000 3.000
KOS C24 N2 HN22 120.000 3.000
KOS C24 N2 HN21 120.000 3.000
KOS HN22 N2 HN21 120.000 3.000
KOS C7 C8 C25 120.000 3.000
KOS C7 C8 C9 120.000 3.000
KOS C25 C8 C9 120.000 3.000
KOS C8 C25 H253 109.470 3.000
KOS C8 C25 H252 109.470 3.000
KOS C8 C25 H251 109.470 3.000
KOS H253 C25 H252 109.470 3.000
KOS H253 C25 H251 109.470 3.000
KOS H252 C25 H251 109.470 3.000
KOS C8 C9 H9 120.000 3.000
KOS C8 C9 C10 120.500 3.000
KOS H9 C9 C10 120.000 3.000
KOS C9 C10 H10 108.810 3.000
KOS C9 C10 C26 109.470 3.000
KOS C9 C10 C11 109.470 3.000
KOS H10 C10 C26 108.340 3.000
KOS H10 C10 C11 108.340 3.000
KOS C26 C10 C11 111.000 3.000
KOS C10 C26 H263 109.470 3.000
KOS C10 C26 H262 109.470 3.000
KOS C10 C26 H261 109.470 3.000
KOS H263 C26 H262 109.470 3.000
KOS H263 C26 H261 109.470 3.000
KOS H262 C26 H261 109.470 3.000
KOS C10 C11 H11 108.340 3.000
KOS C10 C11 O5 109.470 3.000
KOS C10 C11 C12 111.000 3.000
KOS H11 C11 O5 109.470 3.000
KOS H11 C11 C12 108.340 3.000
KOS O5 C11 C12 109.470 3.000
KOS C11 O5 HO5 109.470 3.000
KOS C11 C12 H12 108.340 3.000
KOS C11 C12 O6 109.470 3.000
KOS C11 C12 C13 111.000 3.000
KOS H12 C12 O6 109.470 3.000
KOS H12 C12 C13 108.340 3.000
KOS O6 C12 C13 109.470 3.000
KOS C12 O6 C27 111.800 3.000
KOS O6 C27 H273 109.470 3.000
KOS O6 C27 H272 109.470 3.000
KOS O6 C27 H271 109.470 3.000
KOS H273 C27 H272 109.470 3.000
KOS H273 C27 H271 109.470 3.000
KOS H272 C27 H271 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
KOS CONST_1 O9 C21 C16 C15 0.000 0.000 0
KOS CONST_2 C21 C16 C17 C18 0.000 0.000 0
KOS var_1 C21 C16 C15 C14 50.044 20.000 2
KOS var_2 C16 C15 C14 C13 -125.839 20.000 3
KOS var_3 C15 C14 C28 H281 -60.124 20.000 3
KOS var_4 C15 C14 C13 C12 167.113 20.000 3
KOS CONST_3 O9 C21 C20 N1 0.000 0.000 0
KOS CONST_4 C21 C20 C19 C18 0.000 0.000 0
KOS CONST_5 C20 C19 C18 C17 0.000 0.000 0
KOS CONST_6 C19 C18 C17 N29 180.000 0.000 0
KOS var_5 C18 C17 N29 C30 -0.235 20.000 1
KOS var_6 C17 N29 C30 C31 -179.992 20.000 3
KOS var_7 N29 C30 C31 N32 -179.934 20.000 3
KOS var_8 C30 C31 N32 C33 179.999 20.000 1
KOS var_9 C31 N32 C34 H341 -179.934 20.000 1
KOS var_10 C31 N32 C33 H331 179.926 20.000 1
KOS var_11 C21 C20 N1 C1 -30.950 20.000 1
KOS CONST_7 C20 N1 C1 C2 180.000 0.000 0
KOS var_12 N1 C1 C2 C3 -177.632 20.000 1
KOS var_13 C1 C2 C22 H221 179.988 20.000 1
KOS CONST_8 C1 C2 C3 C4 -179.360 0.000 0
KOS var_14 C2 C3 C4 C5 -176.287 20.000 1
KOS CONST_9 C3 C4 C5 C6 0.276 0.000 0
KOS var_15 C4 C5 C6 C7 113.395 20.000 1
KOS var_16 C5 C6 O2 C23 90.041 20.000 1
KOS var_17 C6 O2 C23 H231 -179.964 20.000 1
KOS var_18 C5 C6 C7 C8 -154.190 20.000 3
KOS var_19 C6 C7 O3 C24 -149.965 20.000 1
KOS var_20 C7 O3 C24 N2 -179.983 20.000 1
KOS CONST_10 O3 C24 N2 HN21 180.000 0.000 0
KOS var_21 C6 C7 C8 C9 109.264 20.000 3
KOS var_22 C7 C8 C25 H251 179.958 20.000 1
KOS CONST_11 C7 C8 C9 C10 179.839 0.000 0
KOS var_23 C8 C9 C10 C11 154.244 20.000 1
KOS var_24 C9 C10 C26 H261 59.958 20.000 3
KOS var_25 C9 C10 C11 C12 -97.888 20.000 3
KOS var_26 C10 C11 O5 HO5 -59.963 20.000 1
KOS var_27 C10 C11 C12 O6 51.639 20.000 3
KOS var_28 C11 C12 C13 C14 -167.708 20.000 3
KOS var_29 C11 C12 O6 C27 -119.962 20.000 1
KOS var_30 C12 O6 C27 H271 174.398 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
KOS chir_01 C12 O6 C13 C11 negativ
KOS chir_02 C14 C13 C28 C15 positiv
KOS chir_03 N32 C31 C33 C34 negativ
KOS chir_04 C6 C5 O2 C7 positiv
KOS chir_05 C7 C6 O3 C8 negativ
KOS chir_06 C10 C9 C26 C11 positiv
KOS chir_07 C11 C12 C10 O5 negativ
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
KOS plan-1 C16 0.020
KOS plan-1 C15 0.020
KOS plan-1 C17 0.020
KOS plan-1 C21 0.020
KOS plan-1 C18 0.020
KOS plan-1 C19 0.020
KOS plan-1 C20 0.020
KOS plan-1 N29 0.020
KOS plan-1 O8 0.020
KOS plan-1 H19 0.020
KOS plan-1 N1 0.020
KOS plan-1 O9 0.020
KOS plan-1 H29 0.020
KOS plan-1 HN1 0.020
KOS plan-2 N29 0.020
KOS plan-2 C17 0.020
KOS plan-2 C30 0.020
KOS plan-2 H29 0.020
KOS plan-3 N1 0.020
KOS plan-3 C20 0.020
KOS plan-3 C1 0.020
KOS plan-3 HN1 0.020
KOS plan-4 C1 0.020
KOS plan-4 N1 0.020
KOS plan-4 O1 0.020
KOS plan-4 C2 0.020
KOS plan-4 HN1 0.020
KOS plan-5 C2 0.020
KOS plan-5 C1 0.020
KOS plan-5 C22 0.020
KOS plan-5 C3 0.020
KOS plan-5 C4 0.020
KOS plan-5 H3 0.020
KOS plan-5 H4 0.020
KOS plan-6 C4 0.020
KOS plan-6 C3 0.020
KOS plan-6 C5 0.020
KOS plan-6 H4 0.020
KOS plan-6 C6 0.020
KOS plan-6 H5 0.020
KOS plan-6 H3 0.020
KOS plan-7 C24 0.020
KOS plan-7 O3 0.020
KOS plan-7 N2 0.020
KOS plan-7 O4 0.020
KOS plan-7 HN22 0.020
KOS plan-7 HN21 0.020
KOS plan-8 N2 0.020
KOS plan-8 C24 0.020
KOS plan-8 HN21 0.020
KOS plan-8 HN22 0.020
KOS plan-9 C8 0.020
KOS plan-9 C7 0.020
KOS plan-9 C25 0.020
KOS plan-9 C9 0.020
KOS plan-9 C10 0.020
KOS plan-9 H9 0.020
# ------------------------------------------------------
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