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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
PI9 PI9 '. ' non-polymer 91 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI9
#
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
PI9 O5 O OS 0.000 0.000 0.000 0.000
PI9 S S ST 0.000 -1.217 0.697 -0.228
PI9 O6 O OS 0.000 -1.591 1.922 0.389
PI9 C27 C CR6 0.000 -1.282 0.993 -1.962
PI9 C28 C CR16 0.000 -0.547 0.201 -2.825
PI9 H281 H H 0.000 0.070 -0.598 -2.433
PI9 C29 C CR16 0.000 -0.600 0.427 -4.186
PI9 H291 H H 0.000 -0.032 -0.200 -4.862
PI9 C30 C CR6 0.000 -1.384 1.459 -4.687
PI9 N4 N NH2 0.000 -1.435 1.694 -6.063
PI9 HN42 H H 0.000 -2.005 2.448 -6.441
PI9 HN41 H H 0.000 -0.903 1.116 -6.710
PI9 C31 C CR16 0.000 -2.116 2.257 -3.817
PI9 H311 H H 0.000 -2.727 3.063 -4.204
PI9 C32 C CR16 0.000 -2.063 2.021 -2.458
PI9 H321 H H 0.000 -2.633 2.642 -1.779
PI9 N3 N N 0.000 -2.424 -0.375 0.137
PI9 C22 C CH2 0.000 -2.159 -1.816 0.104
PI9 H221 H H 0.000 -1.119 -1.987 -0.181
PI9 H222 H H 0.000 -2.819 -2.290 -0.626
PI9 C23 C CH2 0.000 -2.415 -2.414 1.489
PI9 H231 H H 0.000 -3.455 -2.240 1.773
PI9 H232 H H 0.000 -1.756 -1.938 2.218
PI9 C24 C CH1 0.000 -2.138 -3.918 1.453
PI9 H241 H H 0.000 -1.091 -4.091 1.168
PI9 C25 C CH3 0.000 -3.062 -4.584 0.431
PI9 H253 H H 0.000 -2.885 -4.171 -0.528
PI9 H252 H H 0.000 -2.871 -5.626 0.407
PI9 H251 H H 0.000 -4.072 -4.417 0.705
PI9 C26 C CH3 0.000 -2.395 -4.517 2.838
PI9 H263 H H 0.000 -1.756 -4.057 3.548
PI9 H262 H H 0.000 -3.404 -4.351 3.115
PI9 H261 H H 0.000 -2.203 -5.559 2.816
PI9 C21 C CH2 0.000 -3.758 0.114 0.493
PI9 H211 H H 0.000 -4.508 -0.618 0.186
PI9 H212 H H 0.000 -3.945 1.061 -0.017
PI9 C20 C CH1 0.000 -3.838 0.324 2.007
PI9 H20 H H 0.000 -3.650 -0.630 2.519
PI9 O4 O OH1 0.000 -2.855 1.281 2.407
PI9 HO4 H H 0.000 -3.021 2.120 1.957
PI9 C12 C CH1 0.000 -5.229 0.837 2.378
PI9 H121 H H 0.000 -5.417 1.791 1.866
PI9 N2 N NH1 0.000 -6.236 -0.144 1.969
PI9 HN21 H H 0.000 -6.475 -0.908 2.585
PI9 C11 C C 0.000 -6.845 -0.030 0.775
PI9 O2 O O 0.000 -6.572 0.895 0.041
PI9 C7 C CH1 0.000 -7.865 -1.054 0.349
PI9 H71 H H 0.000 -7.954 -1.829 1.123
PI9 C8 C CH1 0.000 -7.431 -1.695 -0.970
PI9 H81 H H 0.000 -6.461 -2.193 -0.834
PI9 C9 C CH3 0.000 -7.303 -0.614 -2.045
PI9 H93 H H 0.000 -6.579 0.100 -1.745
PI9 H92 H H 0.000 -7.002 -1.057 -2.959
PI9 H91 H H 0.000 -8.237 -0.133 -2.177
PI9 C10 C CH3 0.000 -8.476 -2.724 -1.405
PI9 H103 H H 0.000 -8.566 -3.474 -0.662
PI9 H102 H H 0.000 -9.412 -2.245 -1.537
PI9 H101 H H 0.000 -8.177 -3.169 -2.319
PI9 N1 N NH1 0.000 -9.169 -0.383 0.168
PI9 HN11 H H 0.000 -9.267 0.453 -0.390
PI9 C6 C C 0.000 -10.232 -0.959 0.798
PI9 O1 O O 0.000 -10.085 -1.962 1.463
PI9 C5 C CH2 0.000 -11.594 -0.329 0.656
PI9 H52 H H 0.000 -12.002 -0.565 -0.329
PI9 H51 H H 0.000 -11.506 0.755 0.762
PI9 C13 C CH2 0.000 -5.308 1.046 3.893
PI9 H131 H H 0.000 -4.743 1.939 4.168
PI9 H132 H H 0.000 -4.887 0.178 4.403
PI9 C14 C CR6 0.000 -6.751 1.218 4.297
PI9 C19 C CR16 0.000 -7.291 0.419 5.287
PI9 H191 H H 0.000 -6.678 -0.331 5.772
PI9 C18 C CR16 0.000 -8.611 0.576 5.659
PI9 H181 H H 0.000 -9.034 -0.050 6.435
PI9 C17 C CR6 0.000 -9.398 1.536 5.037
PI9 C16 C CR16 0.000 -8.853 2.336 4.043
PI9 H161 H H 0.000 -9.463 3.086 3.556
PI9 C15 C CR16 0.000 -7.531 2.175 3.675
PI9 H151 H H 0.000 -7.106 2.799 2.899
PI9 O3 O O2 0.000 -10.697 1.692 5.401
PI9 C1 C CH2 0.000 -11.467 1.676 4.197
PI9 H11 H H 0.000 -10.865 2.066 3.375
PI9 H12 H H 0.000 -12.354 2.300 4.325
PI9 C2 C CH2 0.000 -11.893 0.240 3.884
PI9 H21 H H 0.000 -12.368 -0.199 4.764
PI9 H22 H H 0.000 -11.014 -0.349 3.615
PI9 C3 C CH2 0.000 -12.882 0.246 2.717
PI9 H31 H H 0.000 -12.833 1.208 2.204
PI9 H32 H H 0.000 -13.894 0.089 3.098
PI9 C4 C CH2 0.000 -12.525 -0.875 1.740
PI9 H42 H H 0.000 -13.437 -1.259 1.278
PI9 H41 H H 0.000 -12.024 -1.681 2.279
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
PI9 O5 n/a S START
PI9 S O5 N3 .
PI9 O6 S . .
PI9 C27 S C28 .
PI9 C28 C27 C29 .
PI9 H281 C28 . .
PI9 C29 C28 C30 .
PI9 H291 C29 . .
PI9 C30 C29 C31 .
PI9 N4 C30 HN41 .
PI9 HN42 N4 . .
PI9 HN41 N4 . .
PI9 C31 C30 C32 .
PI9 H311 C31 . .
PI9 C32 C31 H321 .
PI9 H321 C32 . .
PI9 N3 S C21 .
PI9 C22 N3 C23 .
PI9 H221 C22 . .
PI9 H222 C22 . .
PI9 C23 C22 C24 .
PI9 H231 C23 . .
PI9 H232 C23 . .
PI9 C24 C23 C26 .
PI9 H241 C24 . .
PI9 C25 C24 H251 .
PI9 H253 C25 . .
PI9 H252 C25 . .
PI9 H251 C25 . .
PI9 C26 C24 H261 .
PI9 H263 C26 . .
PI9 H262 C26 . .
PI9 H261 C26 . .
PI9 C21 N3 C20 .
PI9 H211 C21 . .
PI9 H212 C21 . .
PI9 C20 C21 C12 .
PI9 H20 C20 . .
PI9 O4 C20 HO4 .
PI9 HO4 O4 . .
PI9 C12 C20 C13 .
PI9 H121 C12 . .
PI9 N2 C12 C11 .
PI9 HN21 N2 . .
PI9 C11 N2 C7 .
PI9 O2 C11 . .
PI9 C7 C11 N1 .
PI9 H71 C7 . .
PI9 C8 C7 C10 .
PI9 H81 C8 . .
PI9 C9 C8 H91 .
PI9 H93 C9 . .
PI9 H92 C9 . .
PI9 H91 C9 . .
PI9 C10 C8 H101 .
PI9 H103 C10 . .
PI9 H102 C10 . .
PI9 H101 C10 . .
PI9 N1 C7 C6 .
PI9 HN11 N1 . .
PI9 C6 N1 C5 .
PI9 O1 C6 . .
PI9 C5 C6 H51 .
PI9 H52 C5 . .
PI9 H51 C5 . .
PI9 C13 C12 C14 .
PI9 H131 C13 . .
PI9 H132 C13 . .
PI9 C14 C13 C19 .
PI9 C19 C14 C18 .
PI9 H191 C19 . .
PI9 C18 C19 C17 .
PI9 H181 C18 . .
PI9 C17 C18 O3 .
PI9 C16 C17 C15 .
PI9 H161 C16 . .
PI9 C15 C16 H151 .
PI9 H151 C15 . .
PI9 O3 C17 C1 .
PI9 C1 O3 C2 .
PI9 H11 C1 . .
PI9 H12 C1 . .
PI9 C2 C1 C3 .
PI9 H21 C2 . .
PI9 H22 C2 . .
PI9 C3 C2 C4 .
PI9 H31 C3 . .
PI9 H32 C3 . .
PI9 C4 C3 H41 .
PI9 H42 C4 . .
PI9 H41 C4 . END
PI9 C4 C5 . ADD
PI9 C14 C15 . ADD
PI9 C27 C32 . 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
PI9 C4 C5 single 1.524 0.020
PI9 C4 C3 single 1.524 0.020
PI9 H41 C4 single 1.092 0.020
PI9 H42 C4 single 1.092 0.020
PI9 C5 C6 single 1.510 0.020
PI9 H51 C5 single 1.092 0.020
PI9 H52 C5 single 1.092 0.020
PI9 O1 C6 double 1.220 0.020
PI9 C6 N1 single 1.330 0.020
PI9 C3 C2 single 1.524 0.020
PI9 H31 C3 single 1.092 0.020
PI9 H32 C3 single 1.092 0.020
PI9 C2 C1 single 1.524 0.020
PI9 H21 C2 single 1.092 0.020
PI9 H22 C2 single 1.092 0.020
PI9 N1 C7 single 1.450 0.020
PI9 HN11 N1 single 1.010 0.020
PI9 C8 C7 single 1.524 0.020
PI9 C7 C11 single 1.500 0.020
PI9 H71 C7 single 1.099 0.020
PI9 C10 C8 single 1.524 0.020
PI9 C9 C8 single 1.524 0.020
PI9 H81 C8 single 1.099 0.020
PI9 H101 C10 single 1.059 0.020
PI9 H102 C10 single 1.059 0.020
PI9 H103 C10 single 1.059 0.020
PI9 H91 C9 single 1.059 0.020
PI9 H92 C9 single 1.059 0.020
PI9 H93 C9 single 1.059 0.020
PI9 O2 C11 double 1.220 0.020
PI9 C11 N2 single 1.330 0.020
PI9 N2 C12 single 1.450 0.020
PI9 HN21 N2 single 1.010 0.020
PI9 C13 C12 single 1.524 0.020
PI9 C12 C20 single 1.524 0.020
PI9 H121 C12 single 1.099 0.020
PI9 C14 C13 single 1.511 0.020
PI9 H131 C13 single 1.092 0.020
PI9 H132 C13 single 1.092 0.020
PI9 C14 C15 double 1.390 0.020
PI9 C19 C14 single 1.390 0.020
PI9 C15 C16 single 1.390 0.020
PI9 H151 C15 single 1.083 0.020
PI9 C16 C17 double 1.390 0.020
PI9 H161 C16 single 1.083 0.020
PI9 C18 C19 double 1.390 0.020
PI9 H191 C19 single 1.083 0.020
PI9 C17 C18 single 1.390 0.020
PI9 H181 C18 single 1.083 0.020
PI9 O3 C17 single 1.370 0.020
PI9 C1 O3 single 1.426 0.020
PI9 H11 C1 single 1.092 0.020
PI9 H12 C1 single 1.092 0.020
PI9 O4 C20 single 1.432 0.020
PI9 C20 C21 single 1.524 0.020
PI9 H20 C20 single 1.099 0.020
PI9 HO4 O4 single 0.967 0.020
PI9 C21 N3 single 1.455 0.020
PI9 H211 C21 single 1.092 0.020
PI9 H212 C21 single 1.092 0.020
PI9 C22 N3 single 1.455 0.020
PI9 N3 S single 1.520 0.020
PI9 C23 C22 single 1.524 0.020
PI9 H221 C22 single 1.092 0.020
PI9 H222 C22 single 1.092 0.020
PI9 C24 C23 single 1.524 0.020
PI9 H231 C23 single 1.092 0.020
PI9 H232 C23 single 1.092 0.020
PI9 C26 C24 single 1.524 0.020
PI9 C25 C24 single 1.524 0.020
PI9 H241 C24 single 1.099 0.020
PI9 H261 C26 single 1.059 0.020
PI9 H262 C26 single 1.059 0.020
PI9 H263 C26 single 1.059 0.020
PI9 H251 C25 single 1.059 0.020
PI9 H252 C25 single 1.059 0.020
PI9 H253 C25 single 1.059 0.020
PI9 O6 S double 1.436 0.020
PI9 S O5 double 1.436 0.020
PI9 C27 S single 1.595 0.020
PI9 C27 C32 double 1.390 0.020
PI9 C28 C27 single 1.390 0.020
PI9 C32 C31 single 1.390 0.020
PI9 H321 C32 single 1.083 0.020
PI9 C29 C28 double 1.390 0.020
PI9 H281 C28 single 1.083 0.020
PI9 C31 C30 double 1.390 0.020
PI9 H311 C31 single 1.083 0.020
PI9 C30 C29 single 1.390 0.020
PI9 H291 C29 single 1.083 0.020
PI9 N4 C30 single 1.355 0.020
PI9 HN41 N4 single 1.010 0.020
PI9 HN42 N4 single 1.010 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
PI9 O5 S O6 109.500 3.000
PI9 O5 S C27 109.500 3.000
PI9 O5 S N3 109.500 3.000
PI9 O6 S C27 109.500 3.000
PI9 O6 S N3 109.500 3.000
PI9 C27 S N3 109.500 3.000
PI9 S C27 C28 120.000 3.000
PI9 S C27 C32 120.000 3.000
PI9 C28 C27 C32 120.000 3.000
PI9 C27 C28 H281 120.000 3.000
PI9 C27 C28 C29 120.000 3.000
PI9 H281 C28 C29 120.000 3.000
PI9 C28 C29 H291 120.000 3.000
PI9 C28 C29 C30 120.000 3.000
PI9 H291 C29 C30 120.000 3.000
PI9 C29 C30 N4 120.000 3.000
PI9 C29 C30 C31 120.000 3.000
PI9 N4 C30 C31 120.000 3.000
PI9 C30 N4 HN42 120.000 3.000
PI9 C30 N4 HN41 120.000 3.000
PI9 HN42 N4 HN41 120.000 3.000
PI9 C30 C31 H311 120.000 3.000
PI9 C30 C31 C32 120.000 3.000
PI9 H311 C31 C32 120.000 3.000
PI9 C31 C32 H321 120.000 3.000
PI9 C31 C32 C27 120.000 3.000
PI9 H321 C32 C27 120.000 3.000
PI9 S N3 C22 120.000 3.000
PI9 S N3 C21 120.000 3.000
PI9 C22 N3 C21 120.000 3.000
PI9 N3 C22 H221 109.470 3.000
PI9 N3 C22 H222 109.470 3.000
PI9 N3 C22 C23 105.000 3.000
PI9 H221 C22 H222 107.900 3.000
PI9 H221 C22 C23 109.470 3.000
PI9 H222 C22 C23 109.470 3.000
PI9 C22 C23 H231 109.470 3.000
PI9 C22 C23 H232 109.470 3.000
PI9 C22 C23 C24 111.000 3.000
PI9 H231 C23 H232 107.900 3.000
PI9 H231 C23 C24 109.470 3.000
PI9 H232 C23 C24 109.470 3.000
PI9 C23 C24 H241 108.340 3.000
PI9 C23 C24 C25 111.000 3.000
PI9 C23 C24 C26 111.000 3.000
PI9 H241 C24 C25 108.340 3.000
PI9 H241 C24 C26 108.340 3.000
PI9 C25 C24 C26 111.000 3.000
PI9 C24 C25 H253 109.470 3.000
PI9 C24 C25 H252 109.470 3.000
PI9 C24 C25 H251 109.470 3.000
PI9 H253 C25 H252 109.470 3.000
PI9 H253 C25 H251 109.470 3.000
PI9 H252 C25 H251 109.470 3.000
PI9 C24 C26 H263 109.470 3.000
PI9 C24 C26 H262 109.470 3.000
PI9 C24 C26 H261 109.470 3.000
PI9 H263 C26 H262 109.470 3.000
PI9 H263 C26 H261 109.470 3.000
PI9 H262 C26 H261 109.470 3.000
PI9 N3 C21 H211 109.470 3.000
PI9 N3 C21 H212 109.470 3.000
PI9 N3 C21 C20 105.000 3.000
PI9 H211 C21 H212 107.900 3.000
PI9 H211 C21 C20 109.470 3.000
PI9 H212 C21 C20 109.470 3.000
PI9 C21 C20 H20 108.340 3.000
PI9 C21 C20 O4 109.470 3.000
PI9 C21 C20 C12 111.000 3.000
PI9 H20 C20 O4 109.470 3.000
PI9 H20 C20 C12 108.340 3.000
PI9 O4 C20 C12 109.470 3.000
PI9 C20 O4 HO4 109.470 3.000
PI9 C20 C12 H121 108.340 3.000
PI9 C20 C12 N2 110.000 3.000
PI9 C20 C12 C13 111.000 3.000
PI9 H121 C12 N2 108.550 3.000
PI9 H121 C12 C13 108.340 3.000
PI9 N2 C12 C13 110.000 3.000
PI9 C12 N2 HN21 118.500 3.000
PI9 C12 N2 C11 121.500 3.000
PI9 HN21 N2 C11 120.000 3.000
PI9 N2 C11 O2 123.000 3.000
PI9 N2 C11 C7 116.500 3.000
PI9 O2 C11 C7 120.500 3.000
PI9 C11 C7 H71 108.810 3.000
PI9 C11 C7 C8 109.470 3.000
PI9 C11 C7 N1 111.600 3.000
PI9 H71 C7 C8 108.340 3.000
PI9 H71 C7 N1 108.550 3.000
PI9 C8 C7 N1 110.000 3.000
PI9 C7 C8 H81 108.340 3.000
PI9 C7 C8 C9 111.000 3.000
PI9 C7 C8 C10 111.000 3.000
PI9 H81 C8 C9 108.340 3.000
PI9 H81 C8 C10 108.340 3.000
PI9 C9 C8 C10 111.000 3.000
PI9 C8 C9 H93 109.470 3.000
PI9 C8 C9 H92 109.470 3.000
PI9 C8 C9 H91 109.470 3.000
PI9 H93 C9 H92 109.470 3.000
PI9 H93 C9 H91 109.470 3.000
PI9 H92 C9 H91 109.470 3.000
PI9 C8 C10 H103 109.470 3.000
PI9 C8 C10 H102 109.470 3.000
PI9 C8 C10 H101 109.470 3.000
PI9 H103 C10 H102 109.470 3.000
PI9 H103 C10 H101 109.470 3.000
PI9 H102 C10 H101 109.470 3.000
PI9 C7 N1 HN11 118.500 3.000
PI9 C7 N1 C6 121.500 3.000
PI9 HN11 N1 C6 120.000 3.000
PI9 N1 C6 O1 123.000 3.000
PI9 N1 C6 C5 116.500 3.000
PI9 O1 C6 C5 120.500 3.000
PI9 C6 C5 H52 109.470 3.000
PI9 C6 C5 H51 109.470 3.000
PI9 C6 C5 C4 109.470 3.000
PI9 H52 C5 H51 107.900 3.000
PI9 H52 C5 C4 109.470 3.000
PI9 H51 C5 C4 109.470 3.000
PI9 C12 C13 H131 109.470 3.000
PI9 C12 C13 H132 109.470 3.000
PI9 C12 C13 C14 109.470 3.000
PI9 H131 C13 H132 107.900 3.000
PI9 H131 C13 C14 109.470 3.000
PI9 H132 C13 C14 109.470 3.000
PI9 C13 C14 C19 120.000 3.000
PI9 C13 C14 C15 120.000 3.000
PI9 C19 C14 C15 120.000 3.000
PI9 C14 C19 H191 120.000 3.000
PI9 C14 C19 C18 120.000 3.000
PI9 H191 C19 C18 120.000 3.000
PI9 C19 C18 H181 120.000 3.000
PI9 C19 C18 C17 120.000 3.000
PI9 H181 C18 C17 120.000 3.000
PI9 C18 C17 C16 120.000 3.000
PI9 C18 C17 O3 120.000 3.000
PI9 C16 C17 O3 120.000 3.000
PI9 C17 C16 H161 120.000 3.000
PI9 C17 C16 C15 120.000 3.000
PI9 H161 C16 C15 120.000 3.000
PI9 C16 C15 H151 120.000 3.000
PI9 C16 C15 C14 120.000 3.000
PI9 H151 C15 C14 120.000 3.000
PI9 C17 O3 C1 120.000 3.000
PI9 O3 C1 H11 109.470 3.000
PI9 O3 C1 H12 109.470 3.000
PI9 O3 C1 C2 109.470 3.000
PI9 H11 C1 H12 107.900 3.000
PI9 H11 C1 C2 109.470 3.000
PI9 H12 C1 C2 109.470 3.000
PI9 C1 C2 H21 109.470 3.000
PI9 C1 C2 H22 109.470 3.000
PI9 C1 C2 C3 111.000 3.000
PI9 H21 C2 H22 107.900 3.000
PI9 H21 C2 C3 109.470 3.000
PI9 H22 C2 C3 109.470 3.000
PI9 C2 C3 H31 109.470 3.000
PI9 C2 C3 H32 109.470 3.000
PI9 C2 C3 C4 111.000 3.000
PI9 H31 C3 H32 107.900 3.000
PI9 H31 C3 C4 109.470 3.000
PI9 H32 C3 C4 109.470 3.000
PI9 C3 C4 H42 109.470 3.000
PI9 C3 C4 H41 109.470 3.000
PI9 C3 C4 C5 111.000 3.000
PI9 H42 C4 H41 107.900 3.000
PI9 H42 C4 C5 109.470 3.000
PI9 H41 C4 C5 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
PI9 var_1 O5 S C27 C28 22.292 20.000 1
PI9 CONST_1 S C27 C32 C31 180.000 0.000 0
PI9 CONST_2 S C27 C28 C29 180.000 0.000 0
PI9 CONST_3 C27 C28 C29 C30 0.000 0.000 0
PI9 CONST_4 C28 C29 C30 C31 0.000 0.000 0
PI9 CONST_5 C29 C30 N4 HN41 0.042 0.000 0
PI9 CONST_6 C29 C30 C31 C32 0.000 0.000 0
PI9 CONST_7 C30 C31 C32 C27 0.000 0.000 0
PI9 var_2 O5 S N3 C21 157.397 20.000 1
PI9 var_3 S N3 C22 C23 119.963 20.000 1
PI9 var_4 N3 C22 C23 C24 179.985 20.000 3
PI9 var_5 C22 C23 C24 C26 -179.965 20.000 3
PI9 var_6 C23 C24 C25 H251 -59.956 20.000 3
PI9 var_7 C23 C24 C26 H261 -179.974 20.000 3
PI9 var_8 S N3 C21 C20 -89.977 20.000 1
PI9 var_9 N3 C21 C20 C12 179.941 20.000 3
PI9 var_10 C21 C20 O4 HO4 60.055 20.000 1
PI9 var_11 C21 C20 C12 C13 179.964 20.000 3
PI9 var_12 C20 C12 N2 C11 -94.020 20.000 3
PI9 CONST_8 C12 N2 C11 C7 180.000 0.000 0
PI9 var_13 N2 C11 C7 N1 118.002 20.000 3
PI9 var_14 C11 C7 C8 C10 -179.459 20.000 3
PI9 var_15 C7 C8 C9 H91 -60.004 20.000 3
PI9 var_16 C7 C8 C10 H101 179.970 20.000 3
PI9 var_17 C11 C7 N1 C6 -129.622 20.000 3
PI9 CONST_9 C7 N1 C6 C5 180.000 0.000 0
PI9 var_18 N1 C6 C5 C4 -163.623 20.000 3
PI9 var_19 C20 C12 C13 C14 -166.157 20.000 3
PI9 var_20 C12 C13 C14 C19 126.345 20.000 2
PI9 CONST_10 C13 C14 C15 C16 180.000 0.000 0
PI9 CONST_11 C13 C14 C19 C18 180.000 0.000 0
PI9 CONST_12 C14 C19 C18 C17 0.000 0.000 0
PI9 CONST_13 C19 C18 C17 O3 180.000 0.000 0
PI9 CONST_14 C18 C17 C16 C15 0.000 0.000 0
PI9 CONST_15 C17 C16 C15 C14 0.000 0.000 0
PI9 var_21 C18 C17 O3 C1 -129.766 20.000 1
PI9 var_22 C17 O3 C1 C2 90.441 20.000 1
PI9 var_23 O3 C1 C2 C3 171.801 20.000 3
PI9 var_24 C1 C2 C3 C4 136.278 20.000 3
PI9 var_25 C2 C3 C4 C5 -92.371 20.000 3
PI9 var_26 C3 C4 C5 C6 112.902 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
PI9 chir_01 C7 N1 C8 C11 negativ
PI9 chir_02 C8 C7 C10 C9 negativ
PI9 chir_03 C12 N2 C13 C20 negativ
PI9 chir_04 C20 C12 O4 C21 positiv
PI9 chir_05 C24 C23 C26 C25 negativ
PI9 chir_06 S N3 O6 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
PI9 plan-1 C6 0.020
PI9 plan-1 C5 0.020
PI9 plan-1 O1 0.020
PI9 plan-1 N1 0.020
PI9 plan-1 HN11 0.020
PI9 plan-2 N1 0.020
PI9 plan-2 C6 0.020
PI9 plan-2 C7 0.020
PI9 plan-2 HN11 0.020
PI9 plan-3 C11 0.020
PI9 plan-3 C7 0.020
PI9 plan-3 O2 0.020
PI9 plan-3 N2 0.020
PI9 plan-3 HN21 0.020
PI9 plan-4 N2 0.020
PI9 plan-4 C11 0.020
PI9 plan-4 C12 0.020
PI9 plan-4 HN21 0.020
PI9 plan-5 C14 0.020
PI9 plan-5 C13 0.020
PI9 plan-5 C15 0.020
PI9 plan-5 C19 0.020
PI9 plan-5 C16 0.020
PI9 plan-5 C18 0.020
PI9 plan-5 C17 0.020
PI9 plan-5 H151 0.020
PI9 plan-5 H161 0.020
PI9 plan-5 H191 0.020
PI9 plan-5 H181 0.020
PI9 plan-5 O3 0.020
PI9 plan-6 N3 0.020
PI9 plan-6 C21 0.020
PI9 plan-6 C22 0.020
PI9 plan-6 S 0.020
PI9 plan-7 C27 0.020
PI9 plan-7 S 0.020
PI9 plan-7 C32 0.020
PI9 plan-7 C28 0.020
PI9 plan-7 C31 0.020
PI9 plan-7 C29 0.020
PI9 plan-7 C30 0.020
PI9 plan-7 H321 0.020
PI9 plan-7 H281 0.020
PI9 plan-7 H311 0.020
PI9 plan-7 H291 0.020
PI9 plan-7 N4 0.020
PI9 plan-7 HN42 0.020
PI9 plan-7 HN41 0.020
PI9 plan-8 N4 0.020
PI9 plan-8 C30 0.020
PI9 plan-8 HN41 0.020
PI9 plan-8 HN42 0.020
# ------------------------------------------------------
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