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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
RU6 RU6 '. ' non-polymer 150 69 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RU6
#
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
RU6 O11 O O 0.000 0.000 0.000 0.000
RU6 C9 C C 0.000 0.135 0.767 0.956
RU6 C8 C CH1 0.000 0.537 2.224 0.697
RU6 H8 H H 0.000 0.885 2.282 -0.344
RU6 C33 C CH3 0.000 1.704 2.659 1.586
RU6 H333 H H 0.000 1.396 3.459 2.208
RU6 H332 H H 0.000 2.015 1.844 2.187
RU6 H331 H H 0.000 2.513 2.977 0.979
RU6 C7 C CH2 0.000 -0.656 3.192 0.831
RU6 H71 H H 0.000 -0.223 4.180 1.004
RU6 H72 H H 0.000 -1.201 2.874 1.723
RU6 C6 C CT 0.000 -1.631 3.257 -0.378
RU6 C32 C CH3 0.000 -0.871 3.557 -1.688
RU6 H323 H H 0.000 -0.406 4.508 -1.621
RU6 H322 H H 0.000 -0.130 2.816 -1.849
RU6 H321 H H 0.000 -1.549 3.556 -2.503
RU6 O10 O O2 0.000 -2.240 1.979 -0.551
RU6 C38 C CH3 0.000 -3.143 1.980 -1.645
RU6 H383 H H 0.000 -3.793 1.150 -1.565
RU6 H382 H H 0.000 -3.708 2.875 -1.634
RU6 H381 H H 0.000 -2.597 1.917 -2.550
RU6 C5 C CH1 0.000 -2.732 4.352 -0.174
RU6 H5 H H 0.000 -3.411 4.309 -1.038
RU6 C4 C CH1 0.000 -3.607 4.278 1.123
RU6 H4 H H 0.000 -2.921 4.327 1.981
RU6 C31 C CH3 0.000 -4.525 5.514 1.200
RU6 H313 H H 0.000 -5.052 5.625 0.287
RU6 H312 H H 0.000 -5.219 5.394 1.993
RU6 H311 H H 0.000 -3.941 6.382 1.375
RU6 C3 C CH1 0.000 -4.422 2.962 1.259
RU6 H3 H H 0.000 -3.702 2.131 1.240
RU6 O3 O O2 0.000 -5.295 2.789 0.146
RU6 C14 C CH1 0.000 -5.992 1.549 0.219
RU6 H14 H H 0.000 -5.683 1.048 1.146
RU6 C15 C CH2 0.000 -7.502 1.797 0.307
RU6 H151 H H 0.000 -7.674 2.549 1.080
RU6 H152 H H 0.000 -7.980 0.860 0.599
RU6 C16 C CT 0.000 -8.096 2.284 -1.027
RU6 C19 C CH3 0.000 -9.624 2.339 -0.935
RU6 H193 H H 0.000 -10.036 1.454 -1.345
RU6 H192 H H 0.000 -9.915 2.425 0.080
RU6 H191 H H 0.000 -9.982 3.178 -1.475
RU6 C17 C CH1 0.000 -7.623 1.360 -2.167
RU6 H17 H H 0.000 -8.098 0.377 -2.036
RU6 C18 C CH1 0.000 -6.100 1.168 -2.143
RU6 H18 H H 0.000 -5.611 2.132 -2.340
RU6 C21 C CH3 0.000 -5.646 0.153 -3.188
RU6 H213 H H 0.000 -6.222 -0.731 -3.095
RU6 H212 H H 0.000 -5.777 0.560 -4.157
RU6 H211 H H 0.000 -4.622 -0.076 -3.038
RU6 O4 O O2 0.000 -5.677 0.679 -0.867
RU6 O6 O OH1 0.000 -8.008 1.880 -3.435
RU6 HO6 H H 0.000 -7.972 2.845 -3.411
RU6 O5 O O2 0.000 -7.666 3.626 -1.275
RU6 C20 C CH3 0.000 -8.090 4.498 -0.241
RU6 H203 H H 0.000 -8.526 5.362 -0.669
RU6 H202 H H 0.000 -8.804 4.003 0.364
RU6 H201 H H 0.000 -7.256 4.775 0.348
RU6 C2 C CH1 0.000 -5.230 2.838 2.577
RU6 H2 H H 0.000 -4.763 3.491 3.328
RU6 C30 C CH3 0.000 -6.712 3.213 2.473
RU6 H303 H H 0.000 -6.886 3.721 1.559
RU6 H302 H H 0.000 -7.303 2.335 2.505
RU6 H301 H H 0.000 -6.976 3.845 3.281
RU6 C1 C C 0.000 -5.125 1.399 3.069
RU6 O1 O O -0.500 -5.995 0.517 2.892
RU6 O7 O O2 0.000 -2.066 5.623 -0.205
RU6 C22 C CH1 0.000 -2.501 6.402 -1.320
RU6 H22 H H 0.000 -3.580 6.589 -1.237
RU6 C23 C CH1 0.000 -1.746 7.735 -1.285
RU6 H23 H H 0.000 -0.666 7.541 -1.228
RU6 O8 O OH1 0.000 -2.161 8.444 -0.118
RU6 HO8 H H 0.000 -3.111 8.323 0.010
RU6 C24 C CH1 0.000 -2.049 8.569 -2.538
RU6 H24 H H 0.000 -3.094 8.905 -2.493
RU6 N1 N NT 0.000 -1.180 9.746 -2.601
RU6 C29 C CH3 0.000 0.224 9.342 -2.636
RU6 H293 H H 0.000 0.293 8.338 -2.964
RU6 H292 H H 0.000 0.753 9.970 -3.304
RU6 H291 H H 0.000 0.639 9.427 -1.666
RU6 C28 C CH3 0.000 -1.510 10.559 -3.770
RU6 H283 H H 0.000 -1.111 11.532 -3.645
RU6 H282 H H 0.000 -1.094 10.114 -4.636
RU6 H281 H H 0.000 -2.562 10.618 -3.872
RU6 C25 C CH2 0.000 -1.859 7.724 -3.801
RU6 H251 H H 0.000 -0.798 7.496 -3.920
RU6 H252 H H 0.000 -2.208 8.293 -4.665
RU6 C26 C CH1 0.000 -2.652 6.423 -3.691
RU6 H26 H H 0.000 -3.724 6.653 -3.609
RU6 C27 C CH3 0.000 -2.417 5.533 -4.904
RU6 H273 H H 0.000 -1.378 5.476 -5.103
RU6 H272 H H 0.000 -2.792 4.562 -4.707
RU6 H271 H H 0.000 -2.916 5.941 -5.743
RU6 O9 O O2 0.000 -2.232 5.699 -2.531
RU6 C10 C CH1 0.000 -0.090 0.298 2.403
RU6 H10 H H 0.000 0.006 1.188 3.041
RU6 C34 C CH3 0.000 1.045 -0.648 2.798
RU6 H343 H H 0.000 1.183 -0.618 3.848
RU6 H342 H H 0.000 0.802 -1.636 2.504
RU6 H341 H H 0.000 1.940 -0.348 2.317
RU6 C11 C CH1 0.000 -1.525 -0.260 2.631
RU6 H11 H H 0.000 -2.232 0.306 2.007
RU6 C12 C CT 0.000 -2.033 -0.257 4.108
RU6 O13 O O2 0.000 -1.709 -1.592 4.572
RU6 C35 C CH3 0.000 -1.350 0.742 5.047
RU6 H353 H H 0.000 -2.004 1.555 5.236
RU6 H352 H H 0.000 -1.111 0.263 5.961
RU6 H351 H H 0.000 -0.462 1.103 4.596
RU6 C13 C CH1 0.000 -3.588 -0.103 4.149
RU6 H13 H H 0.000 -4.013 -0.864 3.479
RU6 C36 C CH2 0.000 -4.204 -0.315 5.534
RU6 H361 H H 0.000 -3.797 0.433 6.217
RU6 H362 H H 0.000 -3.937 -1.313 5.888
RU6 C37 C CH3 0.000 -5.704 -0.185 5.478
RU6 H373 H H 0.000 -6.095 -0.907 4.811
RU6 H372 H H 0.000 -6.106 -0.340 6.445
RU6 H371 H H 0.000 -5.960 0.785 5.140
RU6 O2 O O2 -0.500 -4.024 1.240 3.640
RU6 N2 N N 0.000 -1.661 -1.678 2.335
RU6 C39 C C 0.000 -1.677 -2.435 3.491
RU6 O12 O O 0.000 -1.662 -3.654 3.589
RU6 C40 C CH2 0.000 -1.722 -2.225 0.996
RU6 H401 H H 0.000 -1.764 -3.313 1.078
RU6 H402 H H 0.000 -0.808 -1.935 0.472
RU6 C41 C CH2 0.000 -2.935 -1.724 0.220
RU6 H411 H H 0.000 -2.866 -0.636 0.155
RU6 H412 H H 0.000 -3.830 -1.997 0.783
RU6 C42 C CH2 0.000 -3.017 -2.317 -1.189
RU6 H421 H H 0.000 -3.033 -3.405 -1.108
RU6 H422 H H 0.000 -2.132 -2.007 -1.749
RU6 C43 C CH2 0.000 -4.275 -1.839 -1.916
RU6 H431 H H 0.000 -4.238 -0.750 -1.978
RU6 H432 H H 0.000 -5.142 -2.140 -1.325
RU6 N3 N NR5 0.000 -4.380 -2.401 -3.257
RU6 C51 C CR15 0.000 -4.996 -3.565 -3.583
RU6 H51 H H 0.000 -5.500 -4.258 -2.921
RU6 C45 C CR5 0.000 -4.834 -3.665 -4.946
RU6 N4 N NRD5 0.000 -4.137 -2.592 -5.442
RU6 C44 C CR15 0.000 -3.879 -1.845 -4.390
RU6 H44 H H 0.000 -3.337 -0.908 -4.423
RU6 C46 C CR6 0.000 -5.321 -4.741 -5.750
RU6 C50 C CR16 0.000 -6.020 -5.799 -5.186
RU6 H50 H H 0.000 -6.185 -5.785 -4.116
RU6 N5 N NRD6 0.000 -6.508 -6.847 -5.888
RU6 C47 C CR16 0.000 -5.113 -4.765 -7.126
RU6 H47 H H 0.000 -4.573 -3.959 -7.607
RU6 C48 C CR16 0.000 -5.600 -5.825 -7.882
RU6 H48 H H 0.000 -5.448 -5.863 -8.954
RU6 C49 C CR16 0.000 -6.285 -6.832 -7.221
RU6 H49 H H 0.000 -6.666 -7.658 -7.809
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
RU6 O11 n/a C9 START
RU6 C9 O11 C10 .
RU6 C8 C9 C7 .
RU6 H8 C8 . .
RU6 C33 C8 H331 .
RU6 H333 C33 . .
RU6 H332 C33 . .
RU6 H331 C33 . .
RU6 C7 C8 C6 .
RU6 H71 C7 . .
RU6 H72 C7 . .
RU6 C6 C7 C5 .
RU6 C32 C6 H321 .
RU6 H323 C32 . .
RU6 H322 C32 . .
RU6 H321 C32 . .
RU6 O10 C6 C38 .
RU6 C38 O10 H381 .
RU6 H383 C38 . .
RU6 H382 C38 . .
RU6 H381 C38 . .
RU6 C5 C6 O7 .
RU6 H5 C5 . .
RU6 C4 C5 C3 .
RU6 H4 C4 . .
RU6 C31 C4 H311 .
RU6 H313 C31 . .
RU6 H312 C31 . .
RU6 H311 C31 . .
RU6 C3 C4 C2 .
RU6 H3 C3 . .
RU6 O3 C3 C14 .
RU6 C14 O3 C15 .
RU6 H14 C14 . .
RU6 C15 C14 C16 .
RU6 H151 C15 . .
RU6 H152 C15 . .
RU6 C16 C15 O5 .
RU6 C19 C16 H191 .
RU6 H193 C19 . .
RU6 H192 C19 . .
RU6 H191 C19 . .
RU6 C17 C16 O6 .
RU6 H17 C17 . .
RU6 C18 C17 O4 .
RU6 H18 C18 . .
RU6 C21 C18 H211 .
RU6 H213 C21 . .
RU6 H212 C21 . .
RU6 H211 C21 . .
RU6 O4 C18 . .
RU6 O6 C17 HO6 .
RU6 HO6 O6 . .
RU6 O5 C16 C20 .
RU6 C20 O5 H201 .
RU6 H203 C20 . .
RU6 H202 C20 . .
RU6 H201 C20 . .
RU6 C2 C3 C1 .
RU6 H2 C2 . .
RU6 C30 C2 H301 .
RU6 H303 C30 . .
RU6 H302 C30 . .
RU6 H301 C30 . .
RU6 C1 C2 O1 .
RU6 O1 C1 . .
RU6 O7 C5 C22 .
RU6 C22 O7 C23 .
RU6 H22 C22 . .
RU6 C23 C22 C24 .
RU6 H23 C23 . .
RU6 O8 C23 HO8 .
RU6 HO8 O8 . .
RU6 C24 C23 C25 .
RU6 H24 C24 . .
RU6 N1 C24 C28 .
RU6 C29 N1 H291 .
RU6 H293 C29 . .
RU6 H292 C29 . .
RU6 H291 C29 . .
RU6 C28 N1 H281 .
RU6 H283 C28 . .
RU6 H282 C28 . .
RU6 H281 C28 . .
RU6 C25 C24 C26 .
RU6 H251 C25 . .
RU6 H252 C25 . .
RU6 C26 C25 O9 .
RU6 H26 C26 . .
RU6 C27 C26 H271 .
RU6 H273 C27 . .
RU6 H272 C27 . .
RU6 H271 C27 . .
RU6 O9 C26 . .
RU6 C10 C9 C11 .
RU6 H10 C10 . .
RU6 C34 C10 H341 .
RU6 H343 C34 . .
RU6 H342 C34 . .
RU6 H341 C34 . .
RU6 C11 C10 N2 .
RU6 H11 C11 . .
RU6 C12 C11 C13 .
RU6 O13 C12 . .
RU6 C35 C12 H351 .
RU6 H353 C35 . .
RU6 H352 C35 . .
RU6 H351 C35 . .
RU6 C13 C12 O2 .
RU6 H13 C13 . .
RU6 C36 C13 C37 .
RU6 H361 C36 . .
RU6 H362 C36 . .
RU6 C37 C36 H371 .
RU6 H373 C37 . .
RU6 H372 C37 . .
RU6 H371 C37 . .
RU6 O2 C13 . .
RU6 N2 C11 C40 .
RU6 C39 N2 O12 .
RU6 O12 C39 . .
RU6 C40 N2 C41 .
RU6 H401 C40 . .
RU6 H402 C40 . .
RU6 C41 C40 C42 .
RU6 H411 C41 . .
RU6 H412 C41 . .
RU6 C42 C41 C43 .
RU6 H421 C42 . .
RU6 H422 C42 . .
RU6 C43 C42 N3 .
RU6 H431 C43 . .
RU6 H432 C43 . .
RU6 N3 C43 C51 .
RU6 C51 N3 C45 .
RU6 H51 C51 . .
RU6 C45 C51 C46 .
RU6 N4 C45 C44 .
RU6 C44 N4 H44 .
RU6 H44 C44 . .
RU6 C46 C45 C47 .
RU6 C50 C46 N5 .
RU6 H50 C50 . .
RU6 N5 C50 . .
RU6 C47 C46 C48 .
RU6 H47 C47 . .
RU6 C48 C47 C49 .
RU6 H48 C48 . .
RU6 C49 C48 H49 .
RU6 H49 C49 . END
RU6 O9 C22 . ADD
RU6 O2 C1 . ADD
RU6 O13 C39 . ADD
RU6 O4 C14 . ADD
RU6 N3 C44 . ADD
RU6 N5 C49 . 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
RU6 O9 C26 single 1.426 0.020
RU6 O9 C22 single 1.426 0.020
RU6 C22 O7 single 1.426 0.020
RU6 O7 C5 single 1.426 0.020
RU6 O8 C23 single 1.432 0.020
RU6 HO8 O8 single 0.967 0.020
RU6 O2 C1 deloc 1.454 0.020
RU6 O2 C13 single 1.426 0.020
RU6 O1 C1 deloc 1.220 0.020
RU6 O12 C39 double 1.220 0.020
RU6 O13 C39 single 1.454 0.020
RU6 O13 C12 single 1.426 0.020
RU6 O10 C6 single 1.426 0.020
RU6 C38 O10 single 1.426 0.020
RU6 C9 O11 double 1.220 0.020
RU6 C14 O3 single 1.426 0.020
RU6 O3 C3 single 1.426 0.020
RU6 C20 O5 single 1.426 0.020
RU6 O5 C16 single 1.426 0.020
RU6 O6 C17 single 1.432 0.020
RU6 HO6 O6 single 0.967 0.020
RU6 O4 C18 single 1.426 0.020
RU6 O4 C14 single 1.426 0.020
RU6 C28 N1 single 1.469 0.020
RU6 C29 N1 single 1.469 0.020
RU6 N1 C24 single 1.469 0.020
RU6 C40 N2 single 1.455 0.020
RU6 N2 C11 single 1.455 0.020
RU6 C39 N2 single 1.330 0.020
RU6 C51 N3 single 1.337 0.020
RU6 N3 C43 single 1.462 0.020
RU6 N3 C44 single 1.337 0.020
RU6 N4 C45 single 1.350 0.020
RU6 C44 N4 double 1.350 0.020
RU6 N5 C49 double 1.337 0.020
RU6 N5 C50 single 1.337 0.020
RU6 C1 C2 single 1.500 0.020
RU6 C2 C3 single 1.524 0.020
RU6 C30 C2 single 1.524 0.020
RU6 H2 C2 single 1.099 0.020
RU6 H301 C30 single 1.059 0.020
RU6 H302 C30 single 1.059 0.020
RU6 H303 C30 single 1.059 0.020
RU6 C4 C5 single 1.524 0.020
RU6 C31 C4 single 1.524 0.020
RU6 C3 C4 single 1.524 0.020
RU6 H4 C4 single 1.099 0.020
RU6 H311 C31 single 1.059 0.020
RU6 H312 C31 single 1.059 0.020
RU6 H313 C31 single 1.059 0.020
RU6 C5 C6 single 1.524 0.020
RU6 H5 C5 single 1.099 0.020
RU6 C23 C22 single 1.524 0.020
RU6 H22 C22 single 1.099 0.020
RU6 C24 C23 single 1.524 0.020
RU6 H23 C23 single 1.099 0.020
RU6 C25 C24 single 1.524 0.020
RU6 H24 C24 single 1.099 0.020
RU6 C26 C25 single 1.524 0.020
RU6 H251 C25 single 1.092 0.020
RU6 H252 C25 single 1.092 0.020
RU6 C27 C26 single 1.524 0.020
RU6 H26 C26 single 1.099 0.020
RU6 H271 C27 single 1.059 0.020
RU6 H272 C27 single 1.059 0.020
RU6 H273 C27 single 1.059 0.020
RU6 H281 C28 single 1.059 0.020
RU6 H282 C28 single 1.059 0.020
RU6 H283 C28 single 1.059 0.020
RU6 H291 C29 single 1.059 0.020
RU6 H292 C29 single 1.059 0.020
RU6 H293 C29 single 1.059 0.020
RU6 C32 C6 single 1.524 0.020
RU6 C6 C7 single 1.524 0.020
RU6 H321 C32 single 1.059 0.020
RU6 H322 C32 single 1.059 0.020
RU6 H323 C32 single 1.059 0.020
RU6 C7 C8 single 1.524 0.020
RU6 H71 C7 single 1.092 0.020
RU6 H72 C7 single 1.092 0.020
RU6 C33 C8 single 1.524 0.020
RU6 C8 C9 single 1.500 0.020
RU6 H8 C8 single 1.099 0.020
RU6 H331 C33 single 1.059 0.020
RU6 H332 C33 single 1.059 0.020
RU6 H333 C33 single 1.059 0.020
RU6 C10 C9 single 1.500 0.020
RU6 C34 C10 single 1.524 0.020
RU6 C11 C10 single 1.524 0.020
RU6 H10 C10 single 1.099 0.020
RU6 C12 C11 single 1.524 0.020
RU6 H11 C11 single 1.099 0.020
RU6 C13 C12 single 1.524 0.020
RU6 C36 C13 single 1.524 0.020
RU6 H13 C13 single 1.099 0.020
RU6 C35 C12 single 1.524 0.020
RU6 H351 C35 single 1.059 0.020
RU6 H352 C35 single 1.059 0.020
RU6 H353 C35 single 1.059 0.020
RU6 H381 C38 single 1.059 0.020
RU6 H382 C38 single 1.059 0.020
RU6 H383 C38 single 1.059 0.020
RU6 C41 C40 single 1.524 0.020
RU6 H401 C40 single 1.092 0.020
RU6 H402 C40 single 1.092 0.020
RU6 C42 C41 single 1.524 0.020
RU6 H411 C41 single 1.092 0.020
RU6 H412 C41 single 1.092 0.020
RU6 C43 C42 single 1.524 0.020
RU6 H421 C42 single 1.092 0.020
RU6 H422 C42 single 1.092 0.020
RU6 H431 C43 single 1.092 0.020
RU6 H432 C43 single 1.092 0.020
RU6 H44 C44 single 1.083 0.020
RU6 C45 C51 double 1.387 0.020
RU6 C46 C45 single 1.490 0.020
RU6 C47 C46 single 1.390 0.020
RU6 C50 C46 double 1.390 0.020
RU6 C48 C47 double 1.390 0.020
RU6 H47 C47 single 1.083 0.020
RU6 C49 C48 single 1.390 0.020
RU6 H48 C48 single 1.083 0.020
RU6 H49 C49 single 1.083 0.020
RU6 H50 C50 single 1.083 0.020
RU6 H51 C51 single 1.083 0.020
RU6 H341 C34 single 1.059 0.020
RU6 H342 C34 single 1.059 0.020
RU6 H343 C34 single 1.059 0.020
RU6 C37 C36 single 1.513 0.020
RU6 H361 C36 single 1.092 0.020
RU6 H362 C36 single 1.092 0.020
RU6 H371 C37 single 1.059 0.020
RU6 H372 C37 single 1.059 0.020
RU6 H373 C37 single 1.059 0.020
RU6 H3 C3 single 1.099 0.020
RU6 C15 C14 single 1.524 0.020
RU6 H14 C14 single 1.099 0.020
RU6 C16 C15 single 1.524 0.020
RU6 H151 C15 single 1.092 0.020
RU6 H152 C15 single 1.092 0.020
RU6 C17 C16 single 1.524 0.020
RU6 C19 C16 single 1.524 0.020
RU6 H201 C20 single 1.059 0.020
RU6 H202 C20 single 1.059 0.020
RU6 H203 C20 single 1.059 0.020
RU6 H191 C19 single 1.059 0.020
RU6 H192 C19 single 1.059 0.020
RU6 H193 C19 single 1.059 0.020
RU6 C18 C17 single 1.524 0.020
RU6 H17 C17 single 1.099 0.020
RU6 C21 C18 single 1.524 0.020
RU6 H18 C18 single 1.099 0.020
RU6 H211 C21 single 1.059 0.020
RU6 H212 C21 single 1.059 0.020
RU6 H213 C21 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
RU6 O11 C9 C8 120.500 3.000
RU6 O11 C9 C10 120.500 3.000
RU6 C8 C9 C10 120.000 3.000
RU6 C9 C8 H8 108.810 3.000
RU6 C9 C8 C33 109.470 3.000
RU6 C9 C8 C7 109.470 3.000
RU6 H8 C8 C33 108.340 3.000
RU6 H8 C8 C7 108.340 3.000
RU6 C33 C8 C7 111.000 3.000
RU6 C8 C33 H333 109.470 3.000
RU6 C8 C33 H332 109.470 3.000
RU6 C8 C33 H331 109.470 3.000
RU6 H333 C33 H332 109.470 3.000
RU6 H333 C33 H331 109.470 3.000
RU6 H332 C33 H331 109.470 3.000
RU6 C8 C7 H71 109.470 3.000
RU6 C8 C7 H72 109.470 3.000
RU6 C8 C7 C6 111.000 3.000
RU6 H71 C7 H72 107.900 3.000
RU6 H71 C7 C6 109.470 3.000
RU6 H72 C7 C6 109.470 3.000
RU6 C7 C6 C32 111.000 3.000
RU6 C7 C6 O10 109.470 3.000
RU6 C7 C6 C5 111.000 3.000
RU6 C32 C6 O10 109.470 3.000
RU6 C32 C6 C5 111.000 3.000
RU6 O10 C6 C5 109.470 3.000
RU6 C6 C32 H323 109.470 3.000
RU6 C6 C32 H322 109.470 3.000
RU6 C6 C32 H321 109.470 3.000
RU6 H323 C32 H322 109.470 3.000
RU6 H323 C32 H321 109.470 3.000
RU6 H322 C32 H321 109.470 3.000
RU6 C6 O10 C38 120.000 3.000
RU6 O10 C38 H383 109.470 3.000
RU6 O10 C38 H382 109.470 3.000
RU6 O10 C38 H381 109.470 3.000
RU6 H383 C38 H382 109.470 3.000
RU6 H383 C38 H381 109.470 3.000
RU6 H382 C38 H381 109.470 3.000
RU6 C6 C5 H5 108.340 3.000
RU6 C6 C5 C4 111.000 3.000
RU6 C6 C5 O7 109.470 3.000
RU6 H5 C5 C4 108.340 3.000
RU6 H5 C5 O7 109.470 3.000
RU6 C4 C5 O7 109.470 3.000
RU6 C5 C4 H4 108.340 3.000
RU6 C5 C4 C31 111.000 3.000
RU6 C5 C4 C3 111.000 3.000
RU6 H4 C4 C31 108.340 3.000
RU6 H4 C4 C3 108.340 3.000
RU6 C31 C4 C3 111.000 3.000
RU6 C4 C31 H313 109.470 3.000
RU6 C4 C31 H312 109.470 3.000
RU6 C4 C31 H311 109.470 3.000
RU6 H313 C31 H312 109.470 3.000
RU6 H313 C31 H311 109.470 3.000
RU6 H312 C31 H311 109.470 3.000
RU6 C4 C3 H3 108.340 3.000
RU6 C4 C3 O3 109.470 3.000
RU6 C4 C3 C2 111.000 3.000
RU6 H3 C3 O3 109.470 3.000
RU6 H3 C3 C2 108.340 3.000
RU6 O3 C3 C2 109.470 3.000
RU6 C3 O3 C14 111.800 3.000
RU6 O3 C14 H14 109.470 3.000
RU6 O3 C14 C15 109.470 3.000
RU6 O3 C14 O4 109.470 3.000
RU6 H14 C14 C15 108.340 3.000
RU6 H14 C14 O4 109.470 3.000
RU6 C15 C14 O4 109.470 3.000
RU6 C14 C15 H151 109.470 3.000
RU6 C14 C15 H152 109.470 3.000
RU6 C14 C15 C16 111.000 3.000
RU6 H151 C15 H152 107.900 3.000
RU6 H151 C15 C16 109.470 3.000
RU6 H152 C15 C16 109.470 3.000
RU6 C15 C16 C19 111.000 3.000
RU6 C15 C16 C17 111.000 3.000
RU6 C15 C16 O5 109.470 3.000
RU6 C19 C16 C17 111.000 3.000
RU6 C19 C16 O5 109.470 3.000
RU6 C17 C16 O5 109.470 3.000
RU6 C16 C19 H193 109.470 3.000
RU6 C16 C19 H192 109.470 3.000
RU6 C16 C19 H191 109.470 3.000
RU6 H193 C19 H192 109.470 3.000
RU6 H193 C19 H191 109.470 3.000
RU6 H192 C19 H191 109.470 3.000
RU6 C16 C17 H17 108.340 3.000
RU6 C16 C17 C18 111.000 3.000
RU6 C16 C17 O6 109.470 3.000
RU6 H17 C17 C18 108.340 3.000
RU6 H17 C17 O6 109.470 3.000
RU6 C18 C17 O6 109.470 3.000
RU6 C17 C18 H18 108.340 3.000
RU6 C17 C18 C21 111.000 3.000
RU6 C17 C18 O4 109.470 3.000
RU6 H18 C18 C21 108.340 3.000
RU6 H18 C18 O4 109.470 3.000
RU6 C21 C18 O4 109.470 3.000
RU6 C18 C21 H213 109.470 3.000
RU6 C18 C21 H212 109.470 3.000
RU6 C18 C21 H211 109.470 3.000
RU6 H213 C21 H212 109.470 3.000
RU6 H213 C21 H211 109.470 3.000
RU6 H212 C21 H211 109.470 3.000
RU6 C18 O4 C14 111.800 3.000
RU6 C17 O6 HO6 109.470 3.000
RU6 C16 O5 C20 120.000 3.000
RU6 O5 C20 H203 109.470 3.000
RU6 O5 C20 H202 109.470 3.000
RU6 O5 C20 H201 109.470 3.000
RU6 H203 C20 H202 109.470 3.000
RU6 H203 C20 H201 109.470 3.000
RU6 H202 C20 H201 109.470 3.000
RU6 C3 C2 H2 108.340 3.000
RU6 C3 C2 C30 111.000 3.000
RU6 C3 C2 C1 109.470 3.000
RU6 H2 C2 C30 108.340 3.000
RU6 H2 C2 C1 108.810 3.000
RU6 C30 C2 C1 109.470 3.000
RU6 C2 C30 H303 109.470 3.000
RU6 C2 C30 H302 109.470 3.000
RU6 C2 C30 H301 109.470 3.000
RU6 H303 C30 H302 109.470 3.000
RU6 H303 C30 H301 109.470 3.000
RU6 H302 C30 H301 109.470 3.000
RU6 C2 C1 O1 120.500 3.000
RU6 C2 C1 O2 120.000 3.000
RU6 O1 C1 O2 119.000 3.000
RU6 C5 O7 C22 111.800 3.000
RU6 O7 C22 H22 109.470 3.000
RU6 O7 C22 C23 109.470 3.000
RU6 O7 C22 O9 109.470 3.000
RU6 H22 C22 C23 108.340 3.000
RU6 H22 C22 O9 109.470 3.000
RU6 C23 C22 O9 109.470 3.000
RU6 C22 C23 H23 108.340 3.000
RU6 C22 C23 O8 109.470 3.000
RU6 C22 C23 C24 111.000 3.000
RU6 H23 C23 O8 109.470 3.000
RU6 H23 C23 C24 108.340 3.000
RU6 O8 C23 C24 109.470 3.000
RU6 C23 O8 HO8 109.470 3.000
RU6 C23 C24 H24 108.340 3.000
RU6 C23 C24 N1 109.500 3.000
RU6 C23 C24 C25 111.000 3.000
RU6 H24 C24 N1 109.500 3.000
RU6 H24 C24 C25 108.340 3.000
RU6 N1 C24 C25 109.500 3.000
RU6 C24 N1 C29 109.470 3.000
RU6 C24 N1 C28 109.470 3.000
RU6 C29 N1 C28 109.470 3.000
RU6 N1 C29 H293 109.470 3.000
RU6 N1 C29 H292 109.470 3.000
RU6 N1 C29 H291 109.470 3.000
RU6 H293 C29 H292 109.470 3.000
RU6 H293 C29 H291 109.470 3.000
RU6 H292 C29 H291 109.470 3.000
RU6 N1 C28 H283 109.470 3.000
RU6 N1 C28 H282 109.470 3.000
RU6 N1 C28 H281 109.470 3.000
RU6 H283 C28 H282 109.470 3.000
RU6 H283 C28 H281 109.470 3.000
RU6 H282 C28 H281 109.470 3.000
RU6 C24 C25 H251 109.470 3.000
RU6 C24 C25 H252 109.470 3.000
RU6 C24 C25 C26 111.000 3.000
RU6 H251 C25 H252 107.900 3.000
RU6 H251 C25 C26 109.470 3.000
RU6 H252 C25 C26 109.470 3.000
RU6 C25 C26 H26 108.340 3.000
RU6 C25 C26 C27 111.000 3.000
RU6 C25 C26 O9 109.470 3.000
RU6 H26 C26 C27 108.340 3.000
RU6 H26 C26 O9 109.470 3.000
RU6 C27 C26 O9 109.470 3.000
RU6 C26 C27 H273 109.470 3.000
RU6 C26 C27 H272 109.470 3.000
RU6 C26 C27 H271 109.470 3.000
RU6 H273 C27 H272 109.470 3.000
RU6 H273 C27 H271 109.470 3.000
RU6 H272 C27 H271 109.470 3.000
RU6 C26 O9 C22 111.800 3.000
RU6 C9 C10 H10 108.810 3.000
RU6 C9 C10 C34 109.470 3.000
RU6 C9 C10 C11 109.470 3.000
RU6 H10 C10 C34 108.340 3.000
RU6 H10 C10 C11 108.340 3.000
RU6 C34 C10 C11 111.000 3.000
RU6 C10 C34 H343 109.470 3.000
RU6 C10 C34 H342 109.470 3.000
RU6 C10 C34 H341 109.470 3.000
RU6 H343 C34 H342 109.470 3.000
RU6 H343 C34 H341 109.470 3.000
RU6 H342 C34 H341 109.470 3.000
RU6 C10 C11 H11 108.340 3.000
RU6 C10 C11 C12 111.000 3.000
RU6 C10 C11 N2 105.000 3.000
RU6 H11 C11 C12 108.340 3.000
RU6 H11 C11 N2 109.470 3.000
RU6 C12 C11 N2 109.500 3.000
RU6 C11 C12 O13 109.470 3.000
RU6 C11 C12 C35 111.000 3.000
RU6 C11 C12 C13 111.000 3.000
RU6 O13 C12 C35 109.470 3.000
RU6 O13 C12 C13 109.470 3.000
RU6 C35 C12 C13 111.000 3.000
RU6 C12 O13 C39 120.000 3.000
RU6 C12 C35 H353 109.470 3.000
RU6 C12 C35 H352 109.470 3.000
RU6 C12 C35 H351 109.470 3.000
RU6 H353 C35 H352 109.470 3.000
RU6 H353 C35 H351 109.470 3.000
RU6 H352 C35 H351 109.470 3.000
RU6 C12 C13 H13 108.340 3.000
RU6 C12 C13 C36 111.000 3.000
RU6 C12 C13 O2 109.470 3.000
RU6 H13 C13 C36 108.340 3.000
RU6 H13 C13 O2 109.470 3.000
RU6 C36 C13 O2 109.470 3.000
RU6 C13 C36 H361 109.470 3.000
RU6 C13 C36 H362 109.470 3.000
RU6 C13 C36 C37 111.000 3.000
RU6 H361 C36 H362 107.900 3.000
RU6 H361 C36 C37 109.470 3.000
RU6 H362 C36 C37 109.470 3.000
RU6 C36 C37 H373 109.470 3.000
RU6 C36 C37 H372 109.470 3.000
RU6 C36 C37 H371 109.470 3.000
RU6 H373 C37 H372 109.470 3.000
RU6 H373 C37 H371 109.470 3.000
RU6 H372 C37 H371 109.470 3.000
RU6 C13 O2 C1 111.800 3.000
RU6 C11 N2 C39 121.000 3.000
RU6 C11 N2 C40 112.000 3.000
RU6 C39 N2 C40 127.000 3.000
RU6 N2 C39 O12 123.000 3.000
RU6 N2 C39 O13 120.000 3.000
RU6 O12 C39 O13 119.000 3.000
RU6 N2 C40 H401 109.470 3.000
RU6 N2 C40 H402 109.470 3.000
RU6 N2 C40 C41 105.000 3.000
RU6 H401 C40 H402 107.900 3.000
RU6 H401 C40 C41 109.470 3.000
RU6 H402 C40 C41 109.470 3.000
RU6 C40 C41 H411 109.470 3.000
RU6 C40 C41 H412 109.470 3.000
RU6 C40 C41 C42 111.000 3.000
RU6 H411 C41 H412 107.900 3.000
RU6 H411 C41 C42 109.470 3.000
RU6 H412 C41 C42 109.470 3.000
RU6 C41 C42 H421 109.470 3.000
RU6 C41 C42 H422 109.470 3.000
RU6 C41 C42 C43 111.000 3.000
RU6 H421 C42 H422 107.900 3.000
RU6 H421 C42 C43 109.470 3.000
RU6 H422 C42 C43 109.470 3.000
RU6 C42 C43 H431 109.470 3.000
RU6 C42 C43 H432 109.470 3.000
RU6 C42 C43 N3 109.500 3.000
RU6 H431 C43 H432 107.900 3.000
RU6 H431 C43 N3 109.500 3.000
RU6 H432 C43 N3 109.500 3.000
RU6 C43 N3 C51 126.000 3.000
RU6 C43 N3 C44 126.000 3.000
RU6 C51 N3 C44 108.000 3.000
RU6 N3 C51 H51 126.000 3.000
RU6 N3 C51 C45 108.000 3.000
RU6 H51 C51 C45 126.000 3.000
RU6 C51 C45 N4 108.000 3.000
RU6 C51 C45 C46 126.000 3.000
RU6 N4 C45 C46 126.000 3.000
RU6 C45 N4 C44 108.000 3.000
RU6 N4 C44 H44 126.000 3.000
RU6 N4 C44 N3 108.000 3.000
RU6 H44 C44 N3 126.000 3.000
RU6 C45 C46 C50 120.000 3.000
RU6 C45 C46 C47 120.000 3.000
RU6 C50 C46 C47 120.000 3.000
RU6 C46 C50 H50 120.000 3.000
RU6 C46 C50 N5 120.000 3.000
RU6 H50 C50 N5 120.000 3.000
RU6 C50 N5 C49 120.000 3.000
RU6 C46 C47 H47 120.000 3.000
RU6 C46 C47 C48 120.000 3.000
RU6 H47 C47 C48 120.000 3.000
RU6 C47 C48 H48 120.000 3.000
RU6 C47 C48 C49 120.000 3.000
RU6 H48 C48 C49 120.000 3.000
RU6 C48 C49 H49 120.000 3.000
RU6 C48 C49 N5 120.000 3.000
RU6 H49 C49 N5 120.000 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
RU6 var_1 O11 C9 C8 C7 103.510 20.000 3
RU6 var_2 C9 C8 C33 H331 121.522 20.000 3
RU6 var_3 C9 C8 C7 C6 -78.793 20.000 3
RU6 var_4 C8 C7 C6 C5 -175.463 20.000 1
RU6 var_5 C7 C6 C32 H321 177.656 20.000 1
RU6 var_6 C7 C6 O10 C38 179.992 20.000 1
RU6 var_7 C6 O10 C38 H381 77.909 20.000 1
RU6 var_8 C7 C6 C5 O7 67.236 20.000 1
RU6 var_9 C6 C5 C4 C3 -60.228 20.000 3
RU6 var_10 C5 C4 C31 H311 -68.660 20.000 3
RU6 var_11 C5 C4 C3 C2 176.672 20.000 3
RU6 var_12 C4 C3 O3 C14 176.651 20.000 1
RU6 var_13 C3 O3 C14 C15 118.214 20.000 1
RU6 var_14 O3 C14 C15 C16 60.000 20.000 3
RU6 var_15 C14 C15 C16 O5 -60.000 20.000 1
RU6 var_16 C15 C16 C19 H191 143.103 20.000 1
RU6 var_17 C15 C16 C17 O6 180.000 20.000 1
RU6 var_18 C16 C17 C18 O4 60.000 20.000 3
RU6 var_19 C17 C18 C21 H211 -170.585 20.000 3
RU6 var_20 C17 C18 O4 C14 -60.000 20.000 1
RU6 var_21 C18 O4 C14 O3 -60.000 20.000 1
RU6 var_22 C16 C17 O6 HO6 34.755 20.000 1
RU6 var_23 C15 C16 O5 C20 -59.922 20.000 1
RU6 var_24 C16 O5 C20 H201 107.638 20.000 1
RU6 var_25 C4 C3 C2 C1 -140.004 20.000 3
RU6 var_26 C3 C2 C30 H301 -133.629 20.000 3
RU6 var_27 C3 C2 C1 O1 -98.773 20.000 3
RU6 var_28 C6 C5 O7 C22 115.864 20.000 1
RU6 var_29 C5 O7 C22 C23 -179.879 20.000 1
RU6 var_30 O7 C22 C23 C24 180.000 20.000 3
RU6 var_31 C22 C23 O8 HO8 -39.506 20.000 1
RU6 var_32 C22 C23 C24 C25 -60.000 20.000 3
RU6 var_33 C23 C24 N1 C28 -177.891 20.000 1
RU6 var_34 C24 N1 C29 H291 -99.222 20.000 1
RU6 var_35 C24 N1 C28 H281 42.132 20.000 1
RU6 var_36 C23 C24 C25 C26 60.000 20.000 3
RU6 var_37 C24 C25 C26 O9 -60.000 20.000 3
RU6 var_38 C25 C26 C27 H271 -72.780 20.000 3
RU6 var_39 C25 C26 O9 C22 60.000 20.000 1
RU6 var_40 C26 O9 C22 O7 180.000 20.000 1
RU6 var_41 O11 C9 C10 C11 -58.615 20.000 3
RU6 var_42 C9 C10 C34 H341 33.318 20.000 3
RU6 var_43 C9 C10 C11 N2 87.656 20.000 3
RU6 var_44 C10 C11 C12 C13 150.000 20.000 1
RU6 var_45 C11 C12 O13 C39 -30.000 20.000 1
RU6 var_46 C12 O13 C39 N2 0.000 20.000 1
RU6 var_47 C11 C12 C35 H351 -14.597 20.000 1
RU6 var_48 C11 C12 C13 O2 -66.163 20.000 1
RU6 var_49 C12 C13 C36 C37 -178.555 20.000 3
RU6 var_50 C13 C36 C37 H371 -60.328 20.000 3
RU6 var_51 C12 C13 O2 C1 149.650 20.000 1
RU6 var_52 C13 O2 C1 C2 -175.664 20.000 1
RU6 var_53 C10 C11 N2 C40 -90.000 20.000 3
RU6 CONST_1 C11 N2 C39 O12 180.000 0.000 0
RU6 var_54 C11 N2 C40 C41 -62.342 20.000 1
RU6 var_55 N2 C40 C41 C42 -179.045 20.000 3
RU6 var_56 C40 C41 C42 C43 177.602 20.000 3
RU6 var_57 C41 C42 C43 N3 -179.502 20.000 3
RU6 var_58 C42 C43 N3 C51 89.987 20.000 1
RU6 CONST_2 C43 N3 C44 N4 180.000 0.000 0
RU6 CONST_3 C43 N3 C51 C45 180.000 0.000 0
RU6 CONST_4 N3 C51 C45 C46 180.000 0.000 0
RU6 CONST_5 C51 C45 N4 C44 0.000 0.000 0
RU6 CONST_6 C45 N4 C44 N3 0.000 0.000 0
RU6 var_59 C51 C45 C46 C47 -179.994 20.000 1
RU6 CONST_7 C45 C46 C50 N5 180.000 0.000 0
RU6 CONST_8 C46 C50 N5 C49 0.000 0.000 0
RU6 CONST_9 C50 N5 C49 C48 0.000 0.000 0
RU6 CONST_10 C45 C46 C47 C48 180.000 0.000 0
RU6 CONST_11 C46 C47 C48 C49 0.000 0.000 0
RU6 CONST_12 C47 C48 C49 N5 0.000 0.000 0
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
RU6 chir_01 N1 C24 C28 C29 positiv
RU6 chir_02 C2 C1 C30 C3 positiv
RU6 chir_03 C4 C31 C5 C3 positiv
RU6 chir_04 C5 O7 C4 C6 positiv
RU6 chir_05 C22 O9 O7 C23 negativ
RU6 chir_06 C23 O8 C22 C24 negativ
RU6 chir_07 C24 N1 C23 C25 positiv
RU6 chir_08 C26 O9 C25 C27 negativ
RU6 chir_09 C6 O10 C5 C32 positiv
RU6 chir_10 C8 C7 C33 C9 negativ
RU6 chir_11 C10 C9 C11 C34 negativ
RU6 chir_12 C11 N2 C10 C12 positiv
RU6 chir_13 C13 O2 C12 C36 negativ
RU6 chir_14 C12 O13 C11 C13 negativ
RU6 chir_15 C3 O3 C2 C4 positiv
RU6 chir_16 C14 O3 O4 C15 positiv
RU6 chir_17 C16 O5 C15 C19 negativ
RU6 chir_18 C17 O6 C16 C18 positiv
RU6 chir_19 C18 O4 C17 C21 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
RU6 plan-1 N2 0.020
RU6 plan-1 C11 0.020
RU6 plan-1 C39 0.020
RU6 plan-1 C40 0.020
RU6 plan-2 N3 0.020
RU6 plan-2 C43 0.020
RU6 plan-2 C44 0.020
RU6 plan-2 C51 0.020
RU6 plan-2 N4 0.020
RU6 plan-2 C45 0.020
RU6 plan-2 H44 0.020
RU6 plan-2 C46 0.020
RU6 plan-2 H51 0.020
RU6 plan-3 N5 0.020
RU6 plan-3 C49 0.020
RU6 plan-3 C50 0.020
RU6 plan-3 C46 0.020
RU6 plan-3 C47 0.020
RU6 plan-3 C48 0.020
RU6 plan-3 C45 0.020
RU6 plan-3 H47 0.020
RU6 plan-3 H48 0.020
RU6 plan-3 H49 0.020
RU6 plan-3 H50 0.020
RU6 plan-4 C1 0.020
RU6 plan-4 O2 0.020
RU6 plan-4 O1 0.020
RU6 plan-4 C2 0.020
RU6 plan-5 C9 0.020
RU6 plan-5 O11 0.020
RU6 plan-5 C8 0.020
RU6 plan-5 C10 0.020
RU6 plan-6 C39 0.020
RU6 plan-6 O12 0.020
RU6 plan-6 O13 0.020
RU6 plan-6 N2 0.020
# ------------------------------------------------------
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