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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
RIF RIF 'RIFAMYCIN CGP 4832 ' non-polymer 132 67 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RIF
#
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
RIF O20 O O -0.500 0.000 0.000 0.000
RIF C44 C C 0.000 0.244 -0.155 1.217
RIF C45 C CH2 0.000 1.669 -0.278 1.692
RIF H451 H H 0.000 1.806 -1.241 2.188
RIF H452 H H 0.000 1.889 0.527 2.396
RIF C54 C CR6 0.000 2.601 -0.183 0.511
RIF C55 C CH2 0.000 2.907 -1.422 -0.280
RIF H55 H H 0.000 2.044 -1.657 -0.905
RIF H551 H H 0.000 3.086 -2.243 0.417
RIF C53 C CR16 0.000 4.115 -1.227 -1.146
RIF H53 H H 0.000 4.604 -2.095 -1.572
RIF C51 C CR16 0.000 4.599 -0.031 -1.404
RIF H51 H H 0.000 5.474 0.070 -2.034
RIF C52 C CR16 0.000 3.129 0.982 0.203
RIF H52 H H 0.000 2.884 1.855 0.795
RIF N6 N NR6 0.000 3.997 1.103 -0.874
RIF C50 C CH3 0.000 4.276 2.421 -1.450
RIF H503 H H 0.000 4.488 2.318 -2.482
RIF H502 H H 0.000 3.431 3.047 -1.324
RIF H501 H H 0.000 5.110 2.851 -0.959
RIF O19 O O2 -0.500 -0.696 -0.208 2.041
RIF C36 C CH2 0.000 -2.138 -0.093 1.645
RIF H361 H H 0.000 -2.358 -0.898 0.941
RIF H362 H H 0.000 -2.274 0.870 1.149
RIF C35 C C 0.000 -3.069 -0.188 2.826
RIF O8 O O -0.500 -2.607 -0.345 3.978
RIF O7 O O2 -0.500 -4.306 -0.109 2.655
RIF C18 C CH1 0.000 -5.292 -0.195 3.778
RIF H18 H H 0.000 -4.816 0.206 4.684
RIF C19 C CH1 0.000 -5.680 -1.646 4.046
RIF H19 H H 0.000 -6.743 -1.687 4.319
RIF C34 C CH3 0.000 -4.845 -2.179 5.216
RIF H343 H H 0.000 -5.107 -3.187 5.410
RIF H342 H H 0.000 -3.815 -2.124 4.972
RIF H341 H H 0.000 -5.033 -1.595 6.081
RIF C20 C CH1 0.000 -5.450 -2.531 2.824
RIF H20 H H 0.000 -5.235 -1.901 1.950
RIF O6 O O2 0.000 -4.342 -3.401 3.071
RIF C37 C CH3 0.000 -3.654 -3.556 1.828
RIF H373 H H 0.000 -4.280 -4.060 1.137
RIF H372 H H 0.000 -3.399 -2.603 1.443
RIF H371 H H 0.000 -2.771 -4.122 1.980
RIF C21 C C1 0.000 -6.682 -3.361 2.557
RIF H21 H H 0.000 -7.463 -3.421 3.295
RIF C22 C C1 0.000 -6.797 -4.014 1.413
RIF H22 H H 0.000 -6.015 -3.956 0.674
RIF O5 O O2 0.000 -7.902 -4.756 1.177
RIF C4 C CT 0.000 -8.129 -4.879 -0.223
RIF C5 C CH3 0.000 -7.206 -5.919 -0.844
RIF HC53 H H 0.000 -7.408 -5.995 -1.881
RIF HC52 H H 0.000 -6.199 -5.627 -0.701
RIF HC51 H H 0.000 -7.371 -6.858 -0.383
RIF C17 C CH1 0.000 -6.564 0.630 3.498
RIF H17 H H 0.000 -7.278 0.512 4.325
RIF C33 C CH3 0.000 -7.183 0.119 2.194
RIF H333 H H 0.000 -7.452 -0.900 2.304
RIF H332 H H 0.000 -8.047 0.688 1.964
RIF H331 H H 0.000 -6.480 0.214 1.406
RIF C16 C CH1 0.000 -6.173 2.093 3.354
RIF H16 H H 0.000 -5.719 2.224 2.362
RIF O9 O OH1 0.000 -5.182 2.424 4.340
RIF HO9 H H 0.000 -4.863 3.325 4.187
RIF C15 C CH1 0.000 -7.330 3.078 3.474
RIF H15 H H 0.000 -7.050 3.841 4.214
RIF C32 C CH3 0.000 -8.628 2.429 3.938
RIF H323 H H 0.000 -8.469 1.949 4.868
RIF H322 H H 0.000 -9.374 3.172 4.046
RIF H321 H H 0.000 -8.941 1.715 3.221
RIF C14 C CH1 0.000 -7.533 3.779 2.127
RIF H14 H H 0.000 -6.565 4.170 1.784
RIF O10 O OH1 0.000 -8.017 2.844 1.163
RIF H10O H H 0.000 -8.194 3.303 0.331
RIF C13 C CH1 0.000 -8.511 4.940 2.253
RIF H13 H H 0.000 -9.387 4.617 2.833
RIF C31 C CH3 0.000 -7.826 6.105 2.976
RIF H313 H H 0.000 -7.500 5.787 3.933
RIF H312 H H 0.000 -6.991 6.432 2.412
RIF H311 H H 0.000 -8.511 6.906 3.087
RIF C11 C C1 0.000 -8.961 5.427 0.899
RIF H11 H H 0.000 -8.622 6.381 0.530
RIF C10 C C1 0.000 -9.779 4.676 0.155
RIF H10 H H 0.000 -10.117 3.725 0.530
RIF C9 C C1 0.000 -10.218 5.130 -1.157
RIF HC9 H H 0.000 -10.103 6.175 -1.394
RIF C8 C C 0.000 -10.761 4.324 -2.096
RIF C24 C CH3 0.000 -11.201 4.958 -3.402
RIF H243 H H 0.000 -10.592 5.800 -3.613
RIF H242 H H 0.000 -11.110 4.255 -4.190
RIF H241 H H 0.000 -12.212 5.269 -3.325
RIF C7 C C 0.000 -10.926 2.911 -1.895
RIF O16 O O 0.000 -10.806 2.511 -0.754
RIF N4 N NH1 0.000 -11.183 1.952 -2.790
RIF HN4 H H 0.000 -11.610 2.143 -3.686
RIF C12 C C 0.000 -10.812 0.657 -2.387
RIF C23 C C 0.000 -9.346 0.453 -2.187
RIF N2 N N 0.000 -8.473 1.547 -2.071
RIF C29 C CH2 0.000 -8.585 2.713 -2.965
RIF H291 H H 0.000 -8.994 3.565 -2.418
RIF H292 H H 0.000 -9.237 2.476 -3.808
RIF C28 C CH2 0.000 -7.189 3.060 -3.482
RIF H281 H H 0.000 -7.242 3.969 -4.086
RIF H282 H H 0.000 -6.816 2.238 -4.096
RIF O18 O O2 0.000 -6.308 3.271 -2.380
RIF C27 C CH2 0.000 -6.107 2.013 -1.737
RIF H272 H H 0.000 -5.318 2.111 -0.989
RIF H271 H H 0.000 -5.813 1.269 -2.480
RIF C26 C CH2 0.000 -7.407 1.571 -1.055
RIF H262 H H 0.000 -7.275 0.576 -0.627
RIF H261 H H 0.000 -7.661 2.277 -0.262
RIF C38 C C 0.000 -8.823 -0.784 -2.135
RIF O17 O OH1 0.000 -7.471 -0.880 -2.015
RIF H17O H H 0.000 -7.070 -0.001 -2.089
RIF C2 C CH1 0.000 -9.667 -2.003 -2.245
RIF HC2 H H 0.000 -9.722 -2.294 -3.304
RIF C43 C CH1 0.000 -11.084 -1.696 -1.754
RIF H43 H H 0.000 -10.966 -1.569 -0.669
RIF C1 C C 0.000 -11.629 -0.390 -2.212
RIF O1 O OH1 0.000 -12.963 -0.238 -2.456
RIF HO1 H H 0.000 -13.145 0.670 -2.745
RIF C42 C C 0.000 -11.957 -2.900 -1.882
RIF O2 O OH1 0.000 -13.231 -2.793 -2.305
RIF HO2 H H 0.000 -13.667 -3.656 -2.251
RIF C41 C C 0.000 -11.450 -4.121 -1.571
RIF C6 C CH3 0.000 -12.310 -5.355 -1.677
RIF HC63 H H 0.000 -11.722 -6.214 -1.479
RIF HC62 H H 0.000 -13.099 -5.298 -0.972
RIF HC61 H H 0.000 -12.715 -5.423 -2.653
RIF C40 C C 0.000 -10.095 -4.218 -1.145
RIF O3 O O2 0.000 -9.509 -5.209 -0.463
RIF C39 C C 0.000 -9.181 -3.191 -1.448
RIF C3 C C 0.000 -7.953 -3.528 -0.918
RIF O4 O O 0.000 -6.912 -2.903 -0.986
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
RIF O20 n/a C44 START
RIF C44 O20 O19 .
RIF C45 C44 C54 .
RIF H451 C45 . .
RIF H452 C45 . .
RIF C54 C45 C52 .
RIF C55 C54 C53 .
RIF H55 C55 . .
RIF H551 C55 . .
RIF C53 C55 C51 .
RIF H53 C53 . .
RIF C51 C53 H51 .
RIF H51 C51 . .
RIF C52 C54 N6 .
RIF H52 C52 . .
RIF N6 C52 C50 .
RIF C50 N6 H501 .
RIF H503 C50 . .
RIF H502 C50 . .
RIF H501 C50 . .
RIF O19 C44 C36 .
RIF C36 O19 C35 .
RIF H361 C36 . .
RIF H362 C36 . .
RIF C35 C36 O7 .
RIF O8 C35 . .
RIF O7 C35 C18 .
RIF C18 O7 C17 .
RIF H18 C18 . .
RIF C19 C18 C20 .
RIF H19 C19 . .
RIF C34 C19 H341 .
RIF H343 C34 . .
RIF H342 C34 . .
RIF H341 C34 . .
RIF C20 C19 C21 .
RIF H20 C20 . .
RIF O6 C20 C37 .
RIF C37 O6 H371 .
RIF H373 C37 . .
RIF H372 C37 . .
RIF H371 C37 . .
RIF C21 C20 C22 .
RIF H21 C21 . .
RIF C22 C21 O5 .
RIF H22 C22 . .
RIF O5 C22 C4 .
RIF C4 O5 C5 .
RIF C5 C4 HC51 .
RIF HC53 C5 . .
RIF HC52 C5 . .
RIF HC51 C5 . .
RIF C17 C18 C16 .
RIF H17 C17 . .
RIF C33 C17 H331 .
RIF H333 C33 . .
RIF H332 C33 . .
RIF H331 C33 . .
RIF C16 C17 C15 .
RIF H16 C16 . .
RIF O9 C16 HO9 .
RIF HO9 O9 . .
RIF C15 C16 C14 .
RIF H15 C15 . .
RIF C32 C15 H321 .
RIF H323 C32 . .
RIF H322 C32 . .
RIF H321 C32 . .
RIF C14 C15 C13 .
RIF H14 C14 . .
RIF O10 C14 H10O .
RIF H10O O10 . .
RIF C13 C14 C11 .
RIF H13 C13 . .
RIF C31 C13 H311 .
RIF H313 C31 . .
RIF H312 C31 . .
RIF H311 C31 . .
RIF C11 C13 C10 .
RIF H11 C11 . .
RIF C10 C11 C9 .
RIF H10 C10 . .
RIF C9 C10 C8 .
RIF HC9 C9 . .
RIF C8 C9 C7 .
RIF C24 C8 H241 .
RIF H243 C24 . .
RIF H242 C24 . .
RIF H241 C24 . .
RIF C7 C8 N4 .
RIF O16 C7 . .
RIF N4 C7 C12 .
RIF HN4 N4 . .
RIF C12 N4 C23 .
RIF C23 C12 C38 .
RIF N2 C23 C26 .
RIF C29 N2 C28 .
RIF H291 C29 . .
RIF H292 C29 . .
RIF C28 C29 O18 .
RIF H281 C28 . .
RIF H282 C28 . .
RIF O18 C28 C27 .
RIF C27 O18 H271 .
RIF H272 C27 . .
RIF H271 C27 . .
RIF C26 N2 H261 .
RIF H262 C26 . .
RIF H261 C26 . .
RIF C38 C23 C2 .
RIF O17 C38 H17O .
RIF H17O O17 . .
RIF C2 C38 C43 .
RIF HC2 C2 . .
RIF C43 C2 C42 .
RIF H43 C43 . .
RIF C1 C43 O1 .
RIF O1 C1 HO1 .
RIF HO1 O1 . .
RIF C42 C43 C41 .
RIF O2 C42 HO2 .
RIF HO2 O2 . .
RIF C41 C42 C40 .
RIF C6 C41 HC61 .
RIF HC63 C6 . .
RIF HC62 C6 . .
RIF HC61 C6 . .
RIF C40 C41 C39 .
RIF O3 C40 . .
RIF C39 C40 C3 .
RIF C3 C39 O4 .
RIF O4 C3 . END
RIF C1 C12 . ADD
RIF C2 C39 . ADD
RIF C3 C4 . ADD
RIF C4 O3 . ADD
RIF C26 C27 . ADD
RIF N6 C51 . 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
RIF C1 C12 double 1.330 0.020
RIF C1 C43 single 1.500 0.020
RIF O1 C1 single 1.330 0.020
RIF C2 C38 single 1.500 0.020
RIF C2 C39 single 1.500 0.020
RIF C43 C2 single 1.524 0.020
RIF HC2 C2 single 1.099 0.020
RIF C3 C4 single 1.507 0.020
RIF C3 C39 single 1.460 0.020
RIF O4 C3 double 1.220 0.020
RIF C5 C4 single 1.524 0.020
RIF C4 O3 single 1.426 0.020
RIF C4 O5 single 1.426 0.020
RIF HC51 C5 single 1.059 0.020
RIF HC52 C5 single 1.059 0.020
RIF HC53 C5 single 1.059 0.020
RIF C6 C41 single 1.500 0.020
RIF HC61 C6 single 1.059 0.020
RIF HC62 C6 single 1.059 0.020
RIF HC63 C6 single 1.059 0.020
RIF C7 C8 single 1.460 0.020
RIF N4 C7 single 1.330 0.020
RIF O16 C7 double 1.220 0.020
RIF C8 C9 double 1.340 0.020
RIF C24 C8 single 1.500 0.020
RIF C9 C10 single 1.460 0.020
RIF HC9 C9 single 1.077 0.020
RIF C10 C11 double 1.330 0.020
RIF H10 C10 single 1.077 0.020
RIF C11 C13 single 1.510 0.020
RIF H11 C11 single 1.077 0.020
RIF C23 C12 single 1.460 0.020
RIF C12 N4 single 1.330 0.020
RIF C13 C14 single 1.524 0.020
RIF C31 C13 single 1.524 0.020
RIF H13 C13 single 1.099 0.020
RIF C14 C15 single 1.524 0.020
RIF O10 C14 single 1.432 0.020
RIF H14 C14 single 1.099 0.020
RIF C15 C16 single 1.524 0.020
RIF C32 C15 single 1.524 0.020
RIF H15 C15 single 1.099 0.020
RIF C16 C17 single 1.524 0.020
RIF O9 C16 single 1.432 0.020
RIF H16 C16 single 1.099 0.020
RIF C17 C18 single 1.524 0.020
RIF C33 C17 single 1.524 0.020
RIF H17 C17 single 1.099 0.020
RIF C19 C18 single 1.524 0.020
RIF C18 O7 single 1.426 0.020
RIF H18 C18 single 1.099 0.020
RIF C20 C19 single 1.524 0.020
RIF C34 C19 single 1.524 0.020
RIF H19 C19 single 1.099 0.020
RIF C21 C20 single 1.510 0.020
RIF O6 C20 single 1.426 0.020
RIF H20 C20 single 1.099 0.020
RIF C22 C21 double 1.330 0.020
RIF H21 C21 single 1.077 0.020
RIF O5 C22 single 1.454 0.020
RIF H22 C22 single 1.077 0.020
RIF C38 C23 double 1.330 0.020
RIF N2 C23 single 1.330 0.020
RIF H241 C24 single 1.059 0.020
RIF H242 C24 single 1.059 0.020
RIF H243 C24 single 1.059 0.020
RIF C26 C27 single 1.524 0.020
RIF C26 N2 single 1.455 0.020
RIF H261 C26 single 1.092 0.020
RIF H262 C26 single 1.092 0.020
RIF C27 O18 single 1.426 0.020
RIF H271 C27 single 1.092 0.020
RIF H272 C27 single 1.092 0.020
RIF C28 C29 single 1.524 0.020
RIF O18 C28 single 1.426 0.020
RIF H281 C28 single 1.092 0.020
RIF H282 C28 single 1.092 0.020
RIF C29 N2 single 1.455 0.020
RIF H291 C29 single 1.092 0.020
RIF H292 C29 single 1.092 0.020
RIF H311 C31 single 1.059 0.020
RIF H312 C31 single 1.059 0.020
RIF H313 C31 single 1.059 0.020
RIF H321 C32 single 1.059 0.020
RIF H322 C32 single 1.059 0.020
RIF H323 C32 single 1.059 0.020
RIF H331 C33 single 1.059 0.020
RIF H332 C33 single 1.059 0.020
RIF H333 C33 single 1.059 0.020
RIF H341 C34 single 1.059 0.020
RIF H342 C34 single 1.059 0.020
RIF H343 C34 single 1.059 0.020
RIF C35 C36 single 1.510 0.020
RIF O7 C35 deloc 1.454 0.020
RIF O8 C35 deloc 1.220 0.020
RIF C36 O19 single 1.426 0.020
RIF H361 C36 single 1.092 0.020
RIF H362 C36 single 1.092 0.020
RIF C37 O6 single 1.426 0.020
RIF H371 C37 single 1.059 0.020
RIF H372 C37 single 1.059 0.020
RIF H373 C37 single 1.059 0.020
RIF O17 C38 single 1.330 0.020
RIF C39 C40 double 1.330 0.020
RIF C40 C41 single 1.460 0.020
RIF O3 C40 single 1.454 0.020
RIF C41 C42 double 1.330 0.020
RIF C42 C43 single 1.500 0.020
RIF O2 C42 single 1.330 0.020
RIF H43 C43 single 1.099 0.020
RIF HN4 N4 single 1.010 0.020
RIF HO1 O1 single 0.967 0.020
RIF HO2 O2 single 0.967 0.020
RIF HO9 O9 single 0.967 0.020
RIF H10O O10 single 0.967 0.020
RIF H17O O17 single 0.967 0.020
RIF C45 C44 single 1.510 0.020
RIF O19 C44 deloc 1.454 0.020
RIF C44 O20 deloc 1.220 0.020
RIF C54 C45 single 1.511 0.020
RIF H451 C45 single 1.092 0.020
RIF H452 C45 single 1.092 0.020
RIF C50 N6 single 1.465 0.020
RIF N6 C51 single 1.337 0.020
RIF N6 C52 single 1.337 0.020
RIF H501 C50 single 1.059 0.020
RIF H502 C50 single 1.059 0.020
RIF H503 C50 single 1.059 0.020
RIF C51 C53 double 1.390 0.020
RIF H51 C51 single 1.083 0.020
RIF C52 C54 double 1.390 0.020
RIF H52 C52 single 1.083 0.020
RIF C53 C55 single 1.457 0.020
RIF H53 C53 single 1.083 0.020
RIF C55 C54 single 1.511 0.020
RIF H55 C55 single 1.092 0.020
RIF H551 C55 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
RIF O20 C44 C45 120.500 3.000
RIF O20 C44 O19 119.000 3.000
RIF C45 C44 O19 120.000 3.000
RIF C44 C45 H451 109.470 3.000
RIF C44 C45 H452 109.470 3.000
RIF C44 C45 C54 109.470 3.000
RIF H451 C45 H452 107.900 3.000
RIF H451 C45 C54 109.470 3.000
RIF H452 C45 C54 109.470 3.000
RIF C45 C54 C55 120.000 3.000
RIF C45 C54 C52 120.000 3.000
RIF C55 C54 C52 120.000 3.000
RIF C54 C55 H55 109.470 3.000
RIF C54 C55 H551 109.470 3.000
RIF C54 C55 C53 109.500 3.000
RIF H55 C55 H551 107.900 3.000
RIF H55 C55 C53 109.470 3.000
RIF H551 C55 C53 109.470 3.000
RIF C55 C53 H53 120.000 3.000
RIF C55 C53 C51 120.000 3.000
RIF H53 C53 C51 120.000 3.000
RIF C53 C51 H51 120.000 3.000
RIF C53 C51 N6 120.000 3.000
RIF H51 C51 N6 120.000 3.000
RIF C54 C52 H52 120.000 3.000
RIF C54 C52 N6 120.000 3.000
RIF H52 C52 N6 120.000 3.000
RIF C52 N6 C50 120.000 3.000
RIF C52 N6 C51 120.000 3.000
RIF C50 N6 C51 120.000 3.000
RIF N6 C50 H503 109.470 3.000
RIF N6 C50 H502 109.470 3.000
RIF N6 C50 H501 109.470 3.000
RIF H503 C50 H502 109.470 3.000
RIF H503 C50 H501 109.470 3.000
RIF H502 C50 H501 109.470 3.000
RIF C44 O19 C36 120.000 3.000
RIF O19 C36 H361 109.470 3.000
RIF O19 C36 H362 109.470 3.000
RIF O19 C36 C35 109.470 3.000
RIF H361 C36 H362 107.900 3.000
RIF H361 C36 C35 109.470 3.000
RIF H362 C36 C35 109.470 3.000
RIF C36 C35 O8 120.500 3.000
RIF C36 C35 O7 120.000 3.000
RIF O8 C35 O7 119.000 3.000
RIF C35 O7 C18 111.800 3.000
RIF O7 C18 H18 109.470 3.000
RIF O7 C18 C19 109.470 3.000
RIF O7 C18 C17 109.470 3.000
RIF H18 C18 C19 108.340 3.000
RIF H18 C18 C17 108.340 3.000
RIF C19 C18 C17 111.000 3.000
RIF C18 C19 H19 108.340 3.000
RIF C18 C19 C34 111.000 3.000
RIF C18 C19 C20 111.000 3.000
RIF H19 C19 C34 108.340 3.000
RIF H19 C19 C20 108.340 3.000
RIF C34 C19 C20 111.000 3.000
RIF C19 C34 H343 109.470 3.000
RIF C19 C34 H342 109.470 3.000
RIF C19 C34 H341 109.470 3.000
RIF H343 C34 H342 109.470 3.000
RIF H343 C34 H341 109.470 3.000
RIF H342 C34 H341 109.470 3.000
RIF C19 C20 H20 108.340 3.000
RIF C19 C20 O6 109.470 3.000
RIF C19 C20 C21 109.470 3.000
RIF H20 C20 O6 109.470 3.000
RIF H20 C20 C21 108.810 3.000
RIF O6 C20 C21 109.500 3.000
RIF C20 O6 C37 111.800 3.000
RIF O6 C37 H373 109.470 3.000
RIF O6 C37 H372 109.470 3.000
RIF O6 C37 H371 109.470 3.000
RIF H373 C37 H372 109.470 3.000
RIF H373 C37 H371 109.470 3.000
RIF H372 C37 H371 109.470 3.000
RIF C20 C21 H21 120.000 3.000
RIF C20 C21 C22 120.000 3.000
RIF H21 C21 C22 120.000 3.000
RIF C21 C22 H22 120.000 3.000
RIF C21 C22 O5 120.000 3.000
RIF H22 C22 O5 120.000 3.000
RIF C22 O5 C4 120.000 3.000
RIF O5 C4 C5 109.470 3.000
RIF O5 C4 C3 109.470 3.000
RIF O5 C4 O3 109.500 3.000
RIF C3 C4 O3 109.470 3.000
RIF C5 C4 C3 109.470 3.000
RIF C5 C4 O3 109.470 3.000
RIF C4 C5 HC53 109.470 3.000
RIF C4 C5 HC52 109.470 3.000
RIF C4 C5 HC51 109.470 3.000
RIF HC53 C5 HC52 109.470 3.000
RIF HC53 C5 HC51 109.470 3.000
RIF HC52 C5 HC51 109.470 3.000
RIF C18 C17 H17 108.340 3.000
RIF C18 C17 C33 111.000 3.000
RIF C18 C17 C16 111.000 3.000
RIF H17 C17 C33 108.340 3.000
RIF H17 C17 C16 108.340 3.000
RIF C33 C17 C16 111.000 3.000
RIF C17 C33 H333 109.470 3.000
RIF C17 C33 H332 109.470 3.000
RIF C17 C33 H331 109.470 3.000
RIF H333 C33 H332 109.470 3.000
RIF H333 C33 H331 109.470 3.000
RIF H332 C33 H331 109.470 3.000
RIF C17 C16 H16 108.340 3.000
RIF C17 C16 O9 109.470 3.000
RIF C17 C16 C15 111.000 3.000
RIF H16 C16 O9 109.470 3.000
RIF H16 C16 C15 108.340 3.000
RIF O9 C16 C15 109.470 3.000
RIF C16 O9 HO9 109.470 3.000
RIF C16 C15 H15 108.340 3.000
RIF C16 C15 C32 111.000 3.000
RIF C16 C15 C14 111.000 3.000
RIF H15 C15 C32 108.340 3.000
RIF H15 C15 C14 108.340 3.000
RIF C32 C15 C14 111.000 3.000
RIF C15 C32 H323 109.470 3.000
RIF C15 C32 H322 109.470 3.000
RIF C15 C32 H321 109.470 3.000
RIF H323 C32 H322 109.470 3.000
RIF H323 C32 H321 109.470 3.000
RIF H322 C32 H321 109.470 3.000
RIF C15 C14 H14 108.340 3.000
RIF C15 C14 O10 109.470 3.000
RIF C15 C14 C13 111.000 3.000
RIF H14 C14 O10 109.470 3.000
RIF H14 C14 C13 108.340 3.000
RIF O10 C14 C13 109.470 3.000
RIF C14 O10 H10O 109.470 3.000
RIF C14 C13 H13 108.340 3.000
RIF C14 C13 C31 111.000 3.000
RIF C14 C13 C11 109.470 3.000
RIF H13 C13 C31 108.340 3.000
RIF H13 C13 C11 108.810 3.000
RIF C31 C13 C11 109.470 3.000
RIF C13 C31 H313 109.470 3.000
RIF C13 C31 H312 109.470 3.000
RIF C13 C31 H311 109.470 3.000
RIF H313 C31 H312 109.470 3.000
RIF H313 C31 H311 109.470 3.000
RIF H312 C31 H311 109.470 3.000
RIF C13 C11 H11 120.000 3.000
RIF C13 C11 C10 120.000 3.000
RIF H11 C11 C10 120.000 3.000
RIF C11 C10 H10 120.000 3.000
RIF C11 C10 C9 120.000 3.000
RIF H10 C10 C9 120.000 3.000
RIF C10 C9 HC9 120.000 3.000
RIF C10 C9 C8 120.000 3.000
RIF HC9 C9 C8 120.000 3.000
RIF C9 C8 C24 120.000 3.000
RIF C9 C8 C7 120.000 3.000
RIF C24 C8 C7 120.000 3.000
RIF C8 C24 H243 109.470 3.000
RIF C8 C24 H242 109.470 3.000
RIF C8 C24 H241 109.470 3.000
RIF H243 C24 H242 109.470 3.000
RIF H243 C24 H241 109.470 3.000
RIF H242 C24 H241 109.470 3.000
RIF C8 C7 O16 120.500 3.000
RIF C8 C7 N4 120.000 3.000
RIF O16 C7 N4 123.000 3.000
RIF C7 N4 HN4 120.000 3.000
RIF C7 N4 C12 120.000 3.000
RIF HN4 N4 C12 120.000 3.000
RIF N4 C12 C23 120.000 3.000
RIF N4 C12 C1 120.000 3.000
RIF C23 C12 C1 120.000 3.000
RIF C12 C23 N2 116.500 3.000
RIF C12 C23 C38 120.000 3.000
RIF N2 C23 C38 116.500 3.000
RIF C23 N2 C29 127.000 3.000
RIF C23 N2 C26 127.000 3.000
RIF C29 N2 C26 120.000 3.000
RIF N2 C29 H291 109.470 3.000
RIF N2 C29 H292 109.470 3.000
RIF N2 C29 C28 105.000 3.000
RIF H291 C29 H292 107.900 3.000
RIF H291 C29 C28 109.470 3.000
RIF H292 C29 C28 109.470 3.000
RIF C29 C28 H281 109.470 3.000
RIF C29 C28 H282 109.470 3.000
RIF C29 C28 O18 109.470 3.000
RIF H281 C28 H282 107.900 3.000
RIF H281 C28 O18 109.470 3.000
RIF H282 C28 O18 109.470 3.000
RIF C28 O18 C27 111.800 3.000
RIF O18 C27 H272 109.470 3.000
RIF O18 C27 H271 109.470 3.000
RIF O18 C27 C26 109.470 3.000
RIF H272 C27 H271 107.900 3.000
RIF H272 C27 C26 109.470 3.000
RIF H271 C27 C26 109.470 3.000
RIF N2 C26 H262 109.470 3.000
RIF N2 C26 H261 109.470 3.000
RIF N2 C26 C27 105.000 3.000
RIF H262 C26 H261 107.900 3.000
RIF H262 C26 C27 109.470 3.000
RIF H261 C26 C27 109.470 3.000
RIF C23 C38 O17 120.000 3.000
RIF C23 C38 C2 120.000 3.000
RIF O17 C38 C2 120.000 3.000
RIF C38 O17 H17O 109.470 3.000
RIF C38 C2 HC2 108.810 3.000
RIF C38 C2 C43 109.470 3.000
RIF C38 C2 C39 111.000 3.000
RIF HC2 C2 C43 108.340 3.000
RIF HC2 C2 C39 108.810 3.000
RIF C43 C2 C39 109.470 3.000
RIF C2 C43 H43 108.340 3.000
RIF C2 C43 C1 109.470 3.000
RIF C2 C43 C42 109.470 3.000
RIF H43 C43 C1 108.810 3.000
RIF H43 C43 C42 108.810 3.000
RIF C1 C43 C42 111.000 3.000
RIF C43 C1 O1 120.000 3.000
RIF C43 C1 C12 120.000 3.000
RIF O1 C1 C12 120.000 3.000
RIF C1 O1 HO1 109.470 3.000
RIF C43 C42 O2 120.000 3.000
RIF C43 C42 C41 120.000 3.000
RIF O2 C42 C41 120.000 3.000
RIF C42 O2 HO2 109.470 3.000
RIF C42 C41 C6 120.000 3.000
RIF C42 C41 C40 120.000 3.000
RIF C6 C41 C40 120.000 3.000
RIF C41 C6 HC63 109.470 3.000
RIF C41 C6 HC62 109.470 3.000
RIF C41 C6 HC61 109.470 3.000
RIF HC63 C6 HC62 109.470 3.000
RIF HC63 C6 HC61 109.470 3.000
RIF HC62 C6 HC61 109.470 3.000
RIF C41 C40 O3 120.000 3.000
RIF C41 C40 C39 120.000 3.000
RIF O3 C40 C39 120.000 3.000
RIF C40 O3 C4 120.000 3.000
RIF C40 C39 C3 120.000 3.000
RIF C40 C39 C2 120.000 3.000
RIF C3 C39 C2 120.000 3.000
RIF C39 C3 O4 120.500 3.000
RIF C39 C3 C4 120.000 3.000
RIF O4 C3 C4 120.500 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
RIF var_1 O20 C44 C45 C54 -0.005 20.000 3
RIF var_2 C44 C45 C54 C52 94.984 20.000 2
RIF CONST_1 C45 C54 C55 C53 -150.000 0.000 0
RIF CONST_2 C54 C55 C53 C51 -30.000 0.000 0
RIF CONST_3 C55 C53 C51 N6 0.000 0.000 0
RIF CONST_4 C45 C54 C52 N6 180.000 0.000 0
RIF CONST_5 C54 C52 N6 C50 150.000 0.000 0
RIF CONST_6 C52 N6 C51 C53 30.000 0.000 0
RIF var_3 C52 N6 C50 H501 90.083 20.000 1
RIF var_4 O20 C44 O19 C36 -0.006 20.000 1
RIF var_5 C44 O19 C36 C35 -179.997 20.000 1
RIF var_6 O19 C36 C35 O7 -180.000 20.000 3
RIF var_7 C36 C35 O7 C18 -179.992 20.000 1
RIF var_8 C35 O7 C18 C17 149.436 20.000 1
RIF var_9 O7 C18 C19 C20 -23.107 20.000 3
RIF var_10 C18 C19 C34 H341 60.023 20.000 3
RIF var_11 C18 C19 C20 C21 -131.041 20.000 3
RIF var_12 C19 C20 O6 C37 -144.588 20.000 1
RIF var_13 C20 O6 C37 H371 174.745 20.000 1
RIF var_14 C19 C20 C21 C22 167.668 20.000 1
RIF CONST_7 C20 C21 C22 O5 -179.930 0.000 0
RIF var_15 C21 C22 O5 C4 154.397 20.000 1
RIF var_16 C22 O5 C4 C5 78.295 20.000 1
RIF var_17 O5 C4 O3 C40 120.000 20.000 1
RIF var_18 O5 C4 C5 HC51 59.328 20.000 1
RIF var_19 O7 C18 C17 C16 -61.739 20.000 3
RIF var_20 C18 C17 C33 H331 -58.526 20.000 3
RIF var_21 C18 C17 C16 C15 -163.259 20.000 3
RIF var_22 C17 C16 O9 HO9 173.845 20.000 1
RIF var_23 C17 C16 C15 C14 -114.214 20.000 3
RIF var_24 C16 C15 C32 H321 -62.797 20.000 3
RIF var_25 C16 C15 C14 C13 -170.168 20.000 3
RIF var_26 C15 C14 O10 H10O 176.571 20.000 1
RIF var_27 C15 C14 C13 C11 -166.790 20.000 3
RIF var_28 C14 C13 C31 H311 -178.628 20.000 3
RIF var_29 C14 C13 C11 C10 70.928 20.000 1
RIF CONST_8 C13 C11 C10 C9 -179.772 0.000 0
RIF var_30 C11 C10 C9 C8 163.169 20.000 1
RIF CONST_9 C10 C9 C8 C7 -1.680 0.000 0
RIF var_31 C9 C8 C24 H241 -90.126 20.000 1
RIF var_32 C9 C8 C7 N4 -165.023 20.000 1
RIF CONST_10 C8 C7 N4 C12 180.000 0.000 0
RIF CONST_11 C7 N4 C12 C23 0.000 0.000 0
RIF var_33 N4 C12 C23 C38 -150.000 20.000 1
RIF CONST_12 C12 C23 N2 C26 180.000 0.000 0
RIF var_34 C23 N2 C29 C28 -120.000 20.000 1
RIF var_35 N2 C29 C28 O18 -60.000 20.000 3
RIF var_36 C29 C28 O18 C27 60.000 20.000 1
RIF var_37 C28 O18 C27 C26 -60.000 20.000 1
RIF var_38 C23 N2 C26 C27 120.000 20.000 1
RIF var_39 N2 C26 C27 O18 60.000 20.000 3
RIF var_40 C12 C23 C38 C2 0.000 20.000 1
RIF var_41 C23 C38 O17 H17O -6.621 20.000 1
RIF var_42 C23 C38 C2 C43 -30.000 20.000 3
RIF var_43 C38 C2 C39 C40 150.000 20.000 3
RIF var_44 C38 C2 C43 C42 180.000 20.000 3
RIF var_45 C2 C43 C1 O1 150.000 20.000 3
RIF var_46 C43 C1 C12 N4 180.000 20.000 1
RIF var_47 C43 C1 O1 HO1 -179.982 20.000 1
RIF var_48 C2 C43 C42 C41 30.000 20.000 3
RIF var_49 C43 C42 O2 HO2 -174.971 20.000 1
RIF var_50 C43 C42 C41 C40 0.000 20.000 1
RIF var_51 C42 C41 C6 HC61 55.013 20.000 1
RIF var_52 C42 C41 C40 C39 -30.000 20.000 1
RIF var_53 C41 C40 O3 C4 180.000 20.000 1
RIF var_54 C41 C40 C39 C3 180.000 20.000 1
RIF var_55 C40 C39 C3 O4 180.000 20.000 1
RIF var_56 C39 C3 C4 O5 -120.000 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
RIF chir_01 C2 C38 C39 C43 negativ
RIF chir_02 C4 C3 C5 O3 positiv
RIF chir_03 C13 C11 C14 C31 negativ
RIF chir_04 C14 C13 C15 O10 negativ
RIF chir_05 C15 C14 C16 C32 positiv
RIF chir_06 C16 C15 C17 O9 positiv
RIF chir_07 C17 C16 C18 C33 positiv
RIF chir_08 C18 C17 C19 O7 negativ
RIF chir_09 C19 C18 C20 C34 negativ
RIF chir_10 C20 C19 C21 O6 positiv
RIF chir_11 C43 C1 C2 C42 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
RIF plan-1 C1 0.020
RIF plan-1 C12 0.020
RIF plan-1 C43 0.020
RIF plan-1 O1 0.020
RIF plan-2 C3 0.020
RIF plan-2 C4 0.020
RIF plan-2 C39 0.020
RIF plan-2 O4 0.020
RIF plan-3 C7 0.020
RIF plan-3 C8 0.020
RIF plan-3 N4 0.020
RIF plan-3 O16 0.020
RIF plan-3 HN4 0.020
RIF plan-4 C8 0.020
RIF plan-4 C7 0.020
RIF plan-4 C9 0.020
RIF plan-4 C24 0.020
RIF plan-4 C10 0.020
RIF plan-4 HC9 0.020
RIF plan-4 H10 0.020
RIF plan-5 C10 0.020
RIF plan-5 C9 0.020
RIF plan-5 C11 0.020
RIF plan-5 H10 0.020
RIF plan-5 C13 0.020
RIF plan-5 H11 0.020
RIF plan-5 HC9 0.020
RIF plan-6 C12 0.020
RIF plan-6 C1 0.020
RIF plan-6 C23 0.020
RIF plan-6 N4 0.020
RIF plan-6 HN4 0.020
RIF plan-7 C21 0.020
RIF plan-7 C20 0.020
RIF plan-7 C22 0.020
RIF plan-7 H21 0.020
RIF plan-7 O5 0.020
RIF plan-7 H22 0.020
RIF plan-8 C23 0.020
RIF plan-8 C12 0.020
RIF plan-8 C38 0.020
RIF plan-8 N2 0.020
RIF plan-9 C35 0.020
RIF plan-9 C36 0.020
RIF plan-9 O7 0.020
RIF plan-9 O8 0.020
RIF plan-10 C38 0.020
RIF plan-10 C2 0.020
RIF plan-10 C23 0.020
RIF plan-10 O17 0.020
RIF plan-11 C39 0.020
RIF plan-11 C2 0.020
RIF plan-11 C3 0.020
RIF plan-11 C40 0.020
RIF plan-12 C40 0.020
RIF plan-12 C39 0.020
RIF plan-12 C41 0.020
RIF plan-12 O3 0.020
RIF plan-13 C41 0.020
RIF plan-13 C6 0.020
RIF plan-13 C40 0.020
RIF plan-13 C42 0.020
RIF plan-14 C42 0.020
RIF plan-14 C41 0.020
RIF plan-14 C43 0.020
RIF plan-14 O2 0.020
RIF plan-15 N2 0.020
RIF plan-15 C23 0.020
RIF plan-15 C26 0.020
RIF plan-15 C29 0.020
RIF plan-16 N4 0.020
RIF plan-16 C7 0.020
RIF plan-16 C12 0.020
RIF plan-16 HN4 0.020
RIF plan-17 C44 0.020
RIF plan-17 C45 0.020
RIF plan-17 O19 0.020
RIF plan-17 O20 0.020
RIF plan-18 N6 0.020
RIF plan-18 C50 0.020
RIF plan-18 C51 0.020
RIF plan-18 C52 0.020
RIF plan-18 C53 0.020
RIF plan-18 C54 0.020
RIF plan-18 C55 0.020
RIF plan-18 H51 0.020
RIF plan-18 H52 0.020
RIF plan-18 H53 0.020
RIF plan-18 C45 0.020
# ------------------------------------------------------
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