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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
PI8 PI8 '"N-13-[(10S,13S)-9,12-DIOXO-10-(2-BU' non-polymer 105 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI8
#
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
PI8 O5 O O 0.000 0.000 0.000 0.000
PI8 C36 C C 0.000 -0.494 -1.003 -0.467
PI8 N4 N NH1 0.000 -0.290 -2.214 0.132
PI8 H41N H H 0.000 -0.746 -3.052 -0.200
PI8 C37 C CH2 0.000 0.628 -2.240 1.288
PI8 H371 H H 0.000 1.484 -1.591 1.088
PI8 H372 H H 0.000 0.978 -3.261 1.452
PI8 C38 C CH2 0.000 -0.108 -1.745 2.532
PI8 H381 H H 0.000 -0.575 -2.591 3.041
PI8 H382 H H 0.000 -0.878 -1.028 2.241
PI8 C39 C CH2 0.000 0.891 -1.069 3.475
PI8 H391 H H 0.000 1.626 -0.515 2.887
PI8 H392 H H 0.000 1.402 -1.831 4.067
PI8 C40 C CH2 0.000 0.150 -0.108 4.406
PI8 H401 H H 0.000 0.552 -0.198 5.418
PI8 H402 H H 0.000 -0.913 -0.355 4.414
PI8 C41 C CH2 0.000 0.339 1.326 3.908
PI8 H411 H H 0.000 0.405 1.326 2.818
PI8 H412 H H 0.000 1.259 1.738 4.327
PI8 O6 O O2 0.000 -0.774 2.123 4.320
PI8 C27 C CR6 0.000 -1.520 2.357 3.209
PI8 C26 C CR16 0.000 -2.754 1.742 3.060
PI8 H261 H H 0.000 -3.126 1.082 3.833
PI8 C25 C CR16 0.000 -3.508 1.971 1.925
PI8 H251 H H 0.000 -4.474 1.494 1.814
PI8 C28 C CR16 0.000 -1.052 3.210 2.220
PI8 H281 H H 0.000 -0.095 3.702 2.338
PI8 C29 C CR16 0.000 -1.808 3.432 1.086
PI8 H291 H H 0.000 -1.440 4.098 0.315
PI8 C24 C CR6 0.000 -3.034 2.806 0.932
PI8 C23 C CH2 0.000 -3.843 3.054 -0.312
PI8 H232 H H 0.000 -3.365 3.848 -0.890
PI8 H231 H H 0.000 -4.847 3.371 -0.022
PI8 C31 C CH1 0.000 -1.334 -0.956 -1.713
PI8 H311 H H 0.000 -1.547 -1.988 -2.026
PI8 C32 C CH1 0.000 -0.570 -0.262 -2.839
PI8 H321 H H 0.000 -0.312 0.761 -2.530
PI8 C34 C CH2 0.000 -1.444 -0.210 -4.093
PI8 H341 H H 0.000 -2.358 0.346 -3.875
PI8 H342 H H 0.000 -1.701 -1.226 -4.399
PI8 C35 C CH3 0.000 -0.678 0.486 -5.220
PI8 H353 H H 0.000 -0.428 1.473 -4.925
PI8 H352 H H 0.000 0.210 -0.052 -5.433
PI8 H351 H H 0.000 -1.282 0.523 -6.091
PI8 C33 C CH3 0.000 0.712 -1.041 -3.142
PI8 H333 H H 0.000 1.226 -0.580 -3.946
PI8 H332 H H 0.000 1.334 -1.048 -2.284
PI8 H331 H H 0.000 0.467 -2.038 -3.407
PI8 N3 N NH1 0.000 -2.614 -0.280 -1.454
PI8 HN31 H H 0.000 -3.481 -0.795 -1.502
PI8 C30 C C 0.000 -2.619 1.045 -1.149
PI8 O4 O O 0.000 -1.596 1.643 -0.892
PI8 C22 C CH1 0.000 -3.932 1.788 -1.160
PI8 H221 H H 0.000 -4.167 2.073 -2.195
PI8 N2 N NH1 0.000 -5.006 0.924 -0.654
PI8 HN21 H H 0.000 -4.907 0.154 -0.007
PI8 C21 C CH2 0.000 -6.253 1.394 -1.272
PI8 H211 H H 0.000 -6.147 1.384 -2.359
PI8 H212 H H 0.000 -6.462 2.413 -0.938
PI8 C20 C CH1 0.000 -7.404 0.475 -0.862
PI8 H201 H H 0.000 -7.192 -0.550 -1.199
PI8 O3 O OH1 0.000 -7.542 0.489 0.560
PI8 HO31 H H 0.000 -7.728 1.391 0.856
PI8 C19 C CH2 0.000 -8.702 0.965 -1.506
PI8 H191 H H 0.000 -8.559 1.059 -2.585
PI8 H192 H H 0.000 -8.969 1.938 -1.090
PI8 C11 C CH1 0.000 -9.822 -0.038 -1.224
PI8 H111 H H 0.000 -9.491 -1.046 -1.507
PI8 C12 C CH2 0.000 -10.164 -0.014 0.267
PI8 H121 H H 0.000 -10.540 0.975 0.538
PI8 H122 H H 0.000 -9.267 -0.233 0.849
PI8 C13 C CR6 0.000 -11.218 -1.050 0.558
PI8 C14 C CR16 0.000 -12.551 -0.686 0.610
PI8 H141 H H 0.000 -12.837 0.346 0.446
PI8 C15 C CR16 0.000 -13.518 -1.639 0.873
PI8 H151 H H 0.000 -14.562 -1.354 0.907
PI8 C16 C CR16 0.000 -13.152 -2.954 1.091
PI8 H161 H H 0.000 -13.909 -3.699 1.300
PI8 C17 C CR16 0.000 -11.818 -3.316 1.044
PI8 H171 H H 0.000 -11.531 -4.346 1.215
PI8 C18 C CR16 0.000 -10.852 -2.365 0.778
PI8 H181 H H 0.000 -9.808 -2.650 0.741
PI8 C10 C C 0.000 -11.043 0.333 -2.026
PI8 O2 O O 0.000 -11.348 1.500 -2.162
PI8 N1 N NH1 0.000 -11.796 -0.629 -2.592
PI8 HN11 H H 0.000 -11.584 -1.602 -2.420
PI8 C2 C CH1 0.000 -12.922 -0.268 -3.456
PI8 H21 H H 0.000 -13.356 0.690 -3.136
PI8 C3 C CR6 0.000 -12.470 -0.182 -4.897
PI8 C4 C CR16 0.000 -11.338 0.387 -5.453
PI8 H41 H H 0.000 -10.609 0.871 -4.815
PI8 C5 C CR16 0.000 -11.133 0.340 -6.818
PI8 H51 H H 0.000 -10.247 0.789 -7.248
PI8 C6 C CR16 0.000 -12.062 -0.279 -7.634
PI8 H61 H H 0.000 -11.902 -0.318 -8.705
PI8 C7 C CR16 0.000 -13.192 -0.848 -7.083
PI8 H71 H H 0.000 -13.920 -1.331 -7.723
PI8 C8 C CR6 0.000 -13.399 -0.803 -5.714
PI8 C9 C CH2 0.000 -14.538 -1.343 -4.875
PI8 H91 H H 0.000 -14.818 -2.353 -5.182
PI8 H92 H H 0.000 -15.414 -0.694 -4.922
PI8 C1 C CH1 0.000 -13.995 -1.375 -3.431
PI8 H11 H H 0.000 -14.789 -1.132 -2.711
PI8 O1 O OH1 0.000 -13.409 -2.644 -3.132
PI8 HO11 H H 0.000 -14.107 -3.306 -3.040
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
PI8 O5 n/a C36 START
PI8 C36 O5 C31 .
PI8 N4 C36 C37 .
PI8 H41N N4 . .
PI8 C37 N4 C38 .
PI8 H371 C37 . .
PI8 H372 C37 . .
PI8 C38 C37 C39 .
PI8 H381 C38 . .
PI8 H382 C38 . .
PI8 C39 C38 C40 .
PI8 H391 C39 . .
PI8 H392 C39 . .
PI8 C40 C39 C41 .
PI8 H401 C40 . .
PI8 H402 C40 . .
PI8 C41 C40 O6 .
PI8 H411 C41 . .
PI8 H412 C41 . .
PI8 O6 C41 C27 .
PI8 C27 O6 C28 .
PI8 C26 C27 C25 .
PI8 H261 C26 . .
PI8 C25 C26 H251 .
PI8 H251 C25 . .
PI8 C28 C27 C29 .
PI8 H281 C28 . .
PI8 C29 C28 C24 .
PI8 H291 C29 . .
PI8 C24 C29 C23 .
PI8 C23 C24 H231 .
PI8 H232 C23 . .
PI8 H231 C23 . .
PI8 C31 C36 N3 .
PI8 H311 C31 . .
PI8 C32 C31 C33 .
PI8 H321 C32 . .
PI8 C34 C32 C35 .
PI8 H341 C34 . .
PI8 H342 C34 . .
PI8 C35 C34 H351 .
PI8 H353 C35 . .
PI8 H352 C35 . .
PI8 H351 C35 . .
PI8 C33 C32 H331 .
PI8 H333 C33 . .
PI8 H332 C33 . .
PI8 H331 C33 . .
PI8 N3 C31 C30 .
PI8 HN31 N3 . .
PI8 C30 N3 C22 .
PI8 O4 C30 . .
PI8 C22 C30 N2 .
PI8 H221 C22 . .
PI8 N2 C22 C21 .
PI8 HN21 N2 . .
PI8 C21 N2 C20 .
PI8 H211 C21 . .
PI8 H212 C21 . .
PI8 C20 C21 C19 .
PI8 H201 C20 . .
PI8 O3 C20 HO31 .
PI8 HO31 O3 . .
PI8 C19 C20 C11 .
PI8 H191 C19 . .
PI8 H192 C19 . .
PI8 C11 C19 C10 .
PI8 H111 C11 . .
PI8 C12 C11 C13 .
PI8 H121 C12 . .
PI8 H122 C12 . .
PI8 C13 C12 C14 .
PI8 C14 C13 C15 .
PI8 H141 C14 . .
PI8 C15 C14 C16 .
PI8 H151 C15 . .
PI8 C16 C15 C17 .
PI8 H161 C16 . .
PI8 C17 C16 C18 .
PI8 H171 C17 . .
PI8 C18 C17 H181 .
PI8 H181 C18 . .
PI8 C10 C11 N1 .
PI8 O2 C10 . .
PI8 N1 C10 C2 .
PI8 HN11 N1 . .
PI8 C2 N1 C3 .
PI8 H21 C2 . .
PI8 C3 C2 C4 .
PI8 C4 C3 C5 .
PI8 H41 C4 . .
PI8 C5 C4 C6 .
PI8 H51 C5 . .
PI8 C6 C5 C7 .
PI8 H61 C6 . .
PI8 C7 C6 C8 .
PI8 H71 C7 . .
PI8 C8 C7 C9 .
PI8 C9 C8 C1 .
PI8 H91 C9 . .
PI8 H92 C9 . .
PI8 C1 C9 O1 .
PI8 H11 C1 . .
PI8 O1 C1 HO11 .
PI8 HO11 O1 . END
PI8 C2 C1 . ADD
PI8 C3 C8 . ADD
PI8 C13 C18 . ADD
PI8 C22 C23 . ADD
PI8 C24 C25 . 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
PI8 C2 N1 single 1.450 0.020
PI8 N1 C10 single 1.330 0.020
PI8 HN11 N1 single 1.010 0.020
PI8 C2 C1 single 1.524 0.020
PI8 C3 C2 single 1.480 0.020
PI8 H21 C2 single 1.099 0.020
PI8 O1 C1 single 1.432 0.020
PI8 C1 C9 single 1.524 0.020
PI8 H11 C1 single 1.099 0.020
PI8 HO11 O1 single 0.967 0.020
PI8 C9 C8 single 1.511 0.020
PI8 H91 C9 single 1.092 0.020
PI8 H92 C9 single 1.092 0.020
PI8 C3 C8 double 1.487 0.020
PI8 C4 C3 single 1.390 0.020
PI8 C8 C7 single 1.390 0.020
PI8 C5 C4 double 1.390 0.020
PI8 H41 C4 single 1.083 0.020
PI8 C7 C6 double 1.390 0.020
PI8 H71 C7 single 1.083 0.020
PI8 C6 C5 single 1.390 0.020
PI8 H51 C5 single 1.083 0.020
PI8 H61 C6 single 1.083 0.020
PI8 C12 C11 single 1.524 0.020
PI8 C10 C11 single 1.500 0.020
PI8 C11 C19 single 1.524 0.020
PI8 H111 C11 single 1.099 0.020
PI8 C13 C12 single 1.511 0.020
PI8 H121 C12 single 1.092 0.020
PI8 H122 C12 single 1.092 0.020
PI8 C13 C18 double 1.390 0.020
PI8 C14 C13 single 1.390 0.020
PI8 C18 C17 single 1.390 0.020
PI8 H181 C18 single 1.083 0.020
PI8 C15 C14 double 1.390 0.020
PI8 H141 C14 single 1.083 0.020
PI8 C17 C16 double 1.390 0.020
PI8 H171 C17 single 1.083 0.020
PI8 C16 C15 single 1.390 0.020
PI8 H151 C15 single 1.083 0.020
PI8 H161 C16 single 1.083 0.020
PI8 O2 C10 double 1.220 0.020
PI8 C19 C20 single 1.524 0.020
PI8 H191 C19 single 1.092 0.020
PI8 H192 C19 single 1.092 0.020
PI8 O3 C20 single 1.432 0.020
PI8 HO31 O3 single 0.967 0.020
PI8 C20 C21 single 1.524 0.020
PI8 H201 C20 single 1.099 0.020
PI8 C21 N2 single 1.450 0.020
PI8 H211 C21 single 1.092 0.020
PI8 H212 C21 single 1.092 0.020
PI8 N2 C22 single 1.450 0.020
PI8 HN21 N2 single 1.010 0.020
PI8 C22 C23 single 1.524 0.020
PI8 C22 C30 single 1.500 0.020
PI8 H221 C22 single 1.099 0.020
PI8 C23 C24 single 1.511 0.020
PI8 H231 C23 single 1.092 0.020
PI8 H232 C23 single 1.092 0.020
PI8 C24 C25 double 1.390 0.020
PI8 C24 C29 single 1.390 0.020
PI8 C25 C26 single 1.390 0.020
PI8 H251 C25 single 1.083 0.020
PI8 C26 C27 double 1.390 0.020
PI8 H261 C26 single 1.083 0.020
PI8 C29 C28 double 1.390 0.020
PI8 H291 C29 single 1.083 0.020
PI8 C28 C27 single 1.390 0.020
PI8 H281 C28 single 1.083 0.020
PI8 C27 O6 single 1.370 0.020
PI8 O6 C41 single 1.426 0.020
PI8 O4 C30 double 1.220 0.020
PI8 C30 N3 single 1.330 0.020
PI8 N3 C31 single 1.450 0.020
PI8 HN31 N3 single 1.010 0.020
PI8 C32 C31 single 1.524 0.020
PI8 C31 C36 single 1.500 0.020
PI8 H311 C31 single 1.099 0.020
PI8 C33 C32 single 1.524 0.020
PI8 C34 C32 single 1.524 0.020
PI8 H321 C32 single 1.099 0.020
PI8 H331 C33 single 1.059 0.020
PI8 H332 C33 single 1.059 0.020
PI8 H333 C33 single 1.059 0.020
PI8 C35 C34 single 1.513 0.020
PI8 H341 C34 single 1.092 0.020
PI8 H342 C34 single 1.092 0.020
PI8 H351 C35 single 1.059 0.020
PI8 H352 C35 single 1.059 0.020
PI8 H353 C35 single 1.059 0.020
PI8 C36 O5 double 1.220 0.020
PI8 N4 C36 single 1.330 0.020
PI8 C37 N4 single 1.450 0.020
PI8 H41N N4 single 1.010 0.020
PI8 C38 C37 single 1.524 0.020
PI8 H371 C37 single 1.092 0.020
PI8 H372 C37 single 1.092 0.020
PI8 C39 C38 single 1.524 0.020
PI8 H381 C38 single 1.092 0.020
PI8 H382 C38 single 1.092 0.020
PI8 C40 C39 single 1.524 0.020
PI8 H391 C39 single 1.092 0.020
PI8 H392 C39 single 1.092 0.020
PI8 C41 C40 single 1.524 0.020
PI8 H401 C40 single 1.092 0.020
PI8 H402 C40 single 1.092 0.020
PI8 H411 C41 single 1.092 0.020
PI8 H412 C41 single 1.092 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
PI8 O5 C36 N4 123.000 3.000
PI8 O5 C36 C31 120.500 3.000
PI8 N4 C36 C31 116.500 3.000
PI8 C36 N4 H41N 120.000 3.000
PI8 C36 N4 C37 121.500 3.000
PI8 H41N N4 C37 118.500 3.000
PI8 N4 C37 H371 109.470 3.000
PI8 N4 C37 H372 109.470 3.000
PI8 N4 C37 C38 112.000 3.000
PI8 H371 C37 H372 107.900 3.000
PI8 H371 C37 C38 109.470 3.000
PI8 H372 C37 C38 109.470 3.000
PI8 C37 C38 H381 109.470 3.000
PI8 C37 C38 H382 109.470 3.000
PI8 C37 C38 C39 111.000 3.000
PI8 H381 C38 H382 107.900 3.000
PI8 H381 C38 C39 109.470 3.000
PI8 H382 C38 C39 109.470 3.000
PI8 C38 C39 H391 109.470 3.000
PI8 C38 C39 H392 109.470 3.000
PI8 C38 C39 C40 111.000 3.000
PI8 H391 C39 H392 107.900 3.000
PI8 H391 C39 C40 109.470 3.000
PI8 H392 C39 C40 109.470 3.000
PI8 C39 C40 H401 109.470 3.000
PI8 C39 C40 H402 109.470 3.000
PI8 C39 C40 C41 111.000 3.000
PI8 H401 C40 H402 107.900 3.000
PI8 H401 C40 C41 109.470 3.000
PI8 H402 C40 C41 109.470 3.000
PI8 C40 C41 H411 109.470 3.000
PI8 C40 C41 H412 109.470 3.000
PI8 C40 C41 O6 109.470 3.000
PI8 H411 C41 H412 107.900 3.000
PI8 H411 C41 O6 109.470 3.000
PI8 H412 C41 O6 109.470 3.000
PI8 C41 O6 C27 120.000 3.000
PI8 O6 C27 C26 120.000 3.000
PI8 O6 C27 C28 120.000 3.000
PI8 C26 C27 C28 120.000 3.000
PI8 C27 C26 H261 120.000 3.000
PI8 C27 C26 C25 120.000 3.000
PI8 H261 C26 C25 120.000 3.000
PI8 C26 C25 H251 120.000 3.000
PI8 C26 C25 C24 120.000 3.000
PI8 H251 C25 C24 120.000 3.000
PI8 C27 C28 H281 120.000 3.000
PI8 C27 C28 C29 120.000 3.000
PI8 H281 C28 C29 120.000 3.000
PI8 C28 C29 H291 120.000 3.000
PI8 C28 C29 C24 120.000 3.000
PI8 H291 C29 C24 120.000 3.000
PI8 C29 C24 C23 120.000 3.000
PI8 C29 C24 C25 120.000 3.000
PI8 C23 C24 C25 120.000 3.000
PI8 C24 C23 H232 109.470 3.000
PI8 C24 C23 H231 109.470 3.000
PI8 C24 C23 C22 109.470 3.000
PI8 H232 C23 H231 107.900 3.000
PI8 H232 C23 C22 109.470 3.000
PI8 H231 C23 C22 109.470 3.000
PI8 C36 C31 H311 108.810 3.000
PI8 C36 C31 C32 109.470 3.000
PI8 C36 C31 N3 111.600 3.000
PI8 H311 C31 C32 108.340 3.000
PI8 H311 C31 N3 108.550 3.000
PI8 C32 C31 N3 110.000 3.000
PI8 C31 C32 H321 108.340 3.000
PI8 C31 C32 C34 111.000 3.000
PI8 C31 C32 C33 111.000 3.000
PI8 H321 C32 C34 108.340 3.000
PI8 H321 C32 C33 108.340 3.000
PI8 C34 C32 C33 111.000 3.000
PI8 C32 C34 H341 109.470 3.000
PI8 C32 C34 H342 109.470 3.000
PI8 C32 C34 C35 111.000 3.000
PI8 H341 C34 H342 107.900 3.000
PI8 H341 C34 C35 109.470 3.000
PI8 H342 C34 C35 109.470 3.000
PI8 C34 C35 H353 109.470 3.000
PI8 C34 C35 H352 109.470 3.000
PI8 C34 C35 H351 109.470 3.000
PI8 H353 C35 H352 109.470 3.000
PI8 H353 C35 H351 109.470 3.000
PI8 H352 C35 H351 109.470 3.000
PI8 C32 C33 H333 109.470 3.000
PI8 C32 C33 H332 109.470 3.000
PI8 C32 C33 H331 109.470 3.000
PI8 H333 C33 H332 109.470 3.000
PI8 H333 C33 H331 109.470 3.000
PI8 H332 C33 H331 109.470 3.000
PI8 C31 N3 HN31 118.500 3.000
PI8 C31 N3 C30 121.500 3.000
PI8 HN31 N3 C30 120.000 3.000
PI8 N3 C30 O4 123.000 3.000
PI8 N3 C30 C22 116.500 3.000
PI8 O4 C30 C22 120.500 3.000
PI8 C30 C22 H221 108.810 3.000
PI8 C30 C22 N2 111.600 3.000
PI8 C30 C22 C23 109.470 3.000
PI8 H221 C22 N2 108.550 3.000
PI8 H221 C22 C23 108.340 3.000
PI8 N2 C22 C23 110.000 3.000
PI8 C22 N2 HN21 118.500 3.000
PI8 C22 N2 C21 120.000 3.000
PI8 HN21 N2 C21 118.500 3.000
PI8 N2 C21 H211 109.470 3.000
PI8 N2 C21 H212 109.470 3.000
PI8 N2 C21 C20 110.000 3.000
PI8 H211 C21 H212 107.900 3.000
PI8 H211 C21 C20 109.470 3.000
PI8 H212 C21 C20 109.470 3.000
PI8 C21 C20 H201 108.340 3.000
PI8 C21 C20 O3 109.470 3.000
PI8 C21 C20 C19 109.470 3.000
PI8 H201 C20 O3 109.470 3.000
PI8 H201 C20 C19 108.340 3.000
PI8 O3 C20 C19 109.470 3.000
PI8 C20 O3 HO31 109.470 3.000
PI8 C20 C19 H191 109.470 3.000
PI8 C20 C19 H192 109.470 3.000
PI8 C20 C19 C11 111.000 3.000
PI8 H191 C19 H192 107.900 3.000
PI8 H191 C19 C11 109.470 3.000
PI8 H192 C19 C11 109.470 3.000
PI8 C19 C11 H111 108.340 3.000
PI8 C19 C11 C12 109.470 3.000
PI8 C19 C11 C10 109.470 3.000
PI8 H111 C11 C12 108.340 3.000
PI8 H111 C11 C10 108.810 3.000
PI8 C12 C11 C10 109.470 3.000
PI8 C11 C12 H121 109.470 3.000
PI8 C11 C12 H122 109.470 3.000
PI8 C11 C12 C13 109.470 3.000
PI8 H121 C12 H122 107.900 3.000
PI8 H121 C12 C13 109.470 3.000
PI8 H122 C12 C13 109.470 3.000
PI8 C12 C13 C14 120.000 3.000
PI8 C12 C13 C18 120.000 3.000
PI8 C14 C13 C18 120.000 3.000
PI8 C13 C14 H141 120.000 3.000
PI8 C13 C14 C15 120.000 3.000
PI8 H141 C14 C15 120.000 3.000
PI8 C14 C15 H151 120.000 3.000
PI8 C14 C15 C16 120.000 3.000
PI8 H151 C15 C16 120.000 3.000
PI8 C15 C16 H161 120.000 3.000
PI8 C15 C16 C17 120.000 3.000
PI8 H161 C16 C17 120.000 3.000
PI8 C16 C17 H171 120.000 3.000
PI8 C16 C17 C18 120.000 3.000
PI8 H171 C17 C18 120.000 3.000
PI8 C17 C18 H181 120.000 3.000
PI8 C17 C18 C13 120.000 3.000
PI8 H181 C18 C13 120.000 3.000
PI8 C11 C10 O2 120.500 3.000
PI8 C11 C10 N1 116.500 3.000
PI8 O2 C10 N1 123.000 3.000
PI8 C10 N1 HN11 120.000 3.000
PI8 C10 N1 C2 121.500 3.000
PI8 HN11 N1 C2 118.500 3.000
PI8 N1 C2 H21 108.550 3.000
PI8 N1 C2 C3 109.470 3.000
PI8 N1 C2 C1 110.000 3.000
PI8 H21 C2 C3 109.470 3.000
PI8 H21 C2 C1 108.340 3.000
PI8 C3 C2 C1 109.470 3.000
PI8 C2 C3 C4 120.000 3.000
PI8 C2 C3 C8 120.000 3.000
PI8 C4 C3 C8 120.000 3.000
PI8 C3 C4 H41 120.000 3.000
PI8 C3 C4 C5 120.000 3.000
PI8 H41 C4 C5 120.000 3.000
PI8 C4 C5 H51 120.000 3.000
PI8 C4 C5 C6 120.000 3.000
PI8 H51 C5 C6 120.000 3.000
PI8 C5 C6 H61 120.000 3.000
PI8 C5 C6 C7 120.000 3.000
PI8 H61 C6 C7 120.000 3.000
PI8 C6 C7 H71 120.000 3.000
PI8 C6 C7 C8 120.000 3.000
PI8 H71 C7 C8 120.000 3.000
PI8 C7 C8 C9 120.000 3.000
PI8 C7 C8 C3 120.000 3.000
PI8 C9 C8 C3 120.000 3.000
PI8 C8 C9 H91 109.470 3.000
PI8 C8 C9 H92 109.470 3.000
PI8 C8 C9 C1 109.470 3.000
PI8 H91 C9 H92 107.900 3.000
PI8 H91 C9 C1 109.470 3.000
PI8 H92 C9 C1 109.470 3.000
PI8 C9 C1 H11 108.340 3.000
PI8 C9 C1 O1 109.470 3.000
PI8 C9 C1 C2 111.000 3.000
PI8 H11 C1 O1 109.470 3.000
PI8 H11 C1 C2 108.340 3.000
PI8 O1 C1 C2 109.470 3.000
PI8 C1 O1 HO11 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
PI8 CONST_1 O5 C36 N4 C37 0.000 0.000 0
PI8 var_1 C36 N4 C37 C38 79.616 20.000 3
PI8 var_2 N4 C37 C38 C39 -149.942 20.000 3
PI8 var_3 C37 C38 C39 C40 157.517 20.000 3
PI8 var_4 C38 C39 C40 C41 -101.840 20.000 3
PI8 var_5 C39 C40 C41 O6 152.967 20.000 3
PI8 var_6 C40 C41 O6 C27 -106.989 20.000 1
PI8 var_7 C41 O6 C27 C28 -70.986 20.000 1
PI8 CONST_2 O6 C27 C26 C25 180.000 0.000 0
PI8 CONST_3 C27 C26 C25 C24 0.000 0.000 0
PI8 CONST_4 O6 C27 C28 C29 180.000 0.000 0
PI8 CONST_5 C27 C28 C29 C24 0.000 0.000 0
PI8 CONST_6 C28 C29 C24 C23 180.000 0.000 0
PI8 CONST_7 C29 C24 C25 C26 0.000 0.000 0
PI8 var_8 C29 C24 C23 C22 112.668 20.000 2
PI8 var_9 O5 C36 C31 N3 -69.551 20.000 3
PI8 var_10 C36 C31 C32 C33 60.581 20.000 3
PI8 var_11 C31 C32 C34 C35 179.993 20.000 3
PI8 var_12 C32 C34 C35 H351 179.995 20.000 3
PI8 var_13 C31 C32 C33 H331 57.980 20.000 3
PI8 var_14 C36 C31 N3 C30 66.290 20.000 3
PI8 CONST_8 C31 N3 C30 C22 180.000 0.000 0
PI8 var_15 N3 C30 C22 N2 36.719 20.000 3
PI8 var_16 C30 C22 C23 C24 -38.954 20.000 3
PI8 var_17 C30 C22 N2 C21 -152.897 20.000 3
PI8 var_18 C22 N2 C21 C20 176.165 20.000 3
PI8 var_19 N2 C21 C20 C19 -179.972 20.000 3
PI8 var_20 C21 C20 O3 HO31 59.999 20.000 1
PI8 var_21 C21 C20 C19 C11 173.841 20.000 3
PI8 var_22 C20 C19 C11 C10 -171.537 20.000 3
PI8 var_23 C19 C11 C12 C13 -177.134 20.000 3
PI8 var_24 C11 C12 C13 C14 -96.295 20.000 2
PI8 CONST_9 C12 C13 C18 C17 180.000 0.000 0
PI8 CONST_10 C12 C13 C14 C15 180.000 0.000 0
PI8 CONST_11 C13 C14 C15 C16 0.000 0.000 0
PI8 CONST_12 C14 C15 C16 C17 0.000 0.000 0
PI8 CONST_13 C15 C16 C17 C18 0.000 0.000 0
PI8 CONST_14 C16 C17 C18 C13 0.000 0.000 0
PI8 var_25 C19 C11 C10 N1 140.889 20.000 3
PI8 CONST_15 C11 C10 N1 C2 180.000 0.000 0
PI8 var_26 C10 N1 C2 C3 91.365 20.000 3
PI8 var_27 N1 C2 C1 C9 -150.000 20.000 3
PI8 var_28 N1 C2 C3 C4 -30.000 20.000 1
PI8 CONST_16 C2 C3 C8 C7 180.000 0.000 0
PI8 CONST_17 C2 C3 C4 C5 180.000 0.000 0
PI8 CONST_18 C3 C4 C5 C6 0.000 0.000 0
PI8 CONST_19 C4 C5 C6 C7 0.000 0.000 0
PI8 CONST_20 C5 C6 C7 C8 0.000 0.000 0
PI8 CONST_21 C6 C7 C8 C9 180.000 0.000 0
PI8 var_29 C7 C8 C9 C1 150.000 20.000 2
PI8 var_30 C8 C9 C1 O1 -90.000 20.000 3
PI8 var_31 C9 C1 O1 HO11 -72.218 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
PI8 chir_01 C2 N1 C1 C3 positiv
PI8 chir_02 C1 C2 O1 C9 positiv
PI8 chir_03 C11 C12 C10 C19 negativ
PI8 chir_04 C20 C19 O3 C21 positiv
PI8 chir_05 C22 N2 C23 C30 negativ
PI8 chir_06 C31 N3 C32 C36 negativ
PI8 chir_07 C32 C31 C33 C34 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
PI8 plan-1 N1 0.020
PI8 plan-1 C2 0.020
PI8 plan-1 C10 0.020
PI8 plan-1 HN11 0.020
PI8 plan-2 C3 0.020
PI8 plan-2 C2 0.020
PI8 plan-2 C8 0.020
PI8 plan-2 C4 0.020
PI8 plan-2 C7 0.020
PI8 plan-2 C5 0.020
PI8 plan-2 C6 0.020
PI8 plan-2 C9 0.020
PI8 plan-2 H41 0.020
PI8 plan-2 H71 0.020
PI8 plan-2 H51 0.020
PI8 plan-2 H61 0.020
PI8 plan-3 C13 0.020
PI8 plan-3 C12 0.020
PI8 plan-3 C18 0.020
PI8 plan-3 C14 0.020
PI8 plan-3 C17 0.020
PI8 plan-3 C15 0.020
PI8 plan-3 C16 0.020
PI8 plan-3 H181 0.020
PI8 plan-3 H141 0.020
PI8 plan-3 H171 0.020
PI8 plan-3 H151 0.020
PI8 plan-3 H161 0.020
PI8 plan-4 C10 0.020
PI8 plan-4 N1 0.020
PI8 plan-4 C11 0.020
PI8 plan-4 O2 0.020
PI8 plan-4 HN11 0.020
PI8 plan-5 N2 0.020
PI8 plan-5 C21 0.020
PI8 plan-5 C22 0.020
PI8 plan-5 HN21 0.020
PI8 plan-6 C24 0.020
PI8 plan-6 C23 0.020
PI8 plan-6 C25 0.020
PI8 plan-6 C29 0.020
PI8 plan-6 C26 0.020
PI8 plan-6 C28 0.020
PI8 plan-6 C27 0.020
PI8 plan-6 H251 0.020
PI8 plan-6 H261 0.020
PI8 plan-6 H291 0.020
PI8 plan-6 H281 0.020
PI8 plan-6 O6 0.020
PI8 plan-7 C30 0.020
PI8 plan-7 C22 0.020
PI8 plan-7 O4 0.020
PI8 plan-7 N3 0.020
PI8 plan-7 HN31 0.020
PI8 plan-8 N3 0.020
PI8 plan-8 C30 0.020
PI8 plan-8 C31 0.020
PI8 plan-8 HN31 0.020
PI8 plan-9 C36 0.020
PI8 plan-9 C31 0.020
PI8 plan-9 O5 0.020
PI8 plan-9 N4 0.020
PI8 plan-9 H41N 0.020
PI8 plan-10 N4 0.020
PI8 plan-10 C36 0.020
PI8 plan-10 C37 0.020
PI8 plan-10 H41N 0.020
# ------------------------------------------------------
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