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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
RPX RPX 'C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSA' non-polymer 143 66 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RPX
#
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
RPX O11 O O 0.000 0.000 0.000 0.000
RPX C32 C C 0.000 0.689 -0.963 0.238
RPX C33 C CH2 0.000 0.123 -2.119 1.021
RPX H331 H H 0.000 0.242 -1.925 2.089
RPX H332 H H 0.000 0.659 -3.032 0.757
RPX C34 C CH1 0.000 -1.362 -2.284 0.694
RPX H34 H H 0.000 -1.771 -1.309 0.395
RPX C35 C CH1 0.000 -1.523 -3.267 -0.468
RPX H35 H H 0.000 -2.588 -3.357 -0.727
RPX C49 C CH3 0.000 -0.981 -4.637 -0.055
RPX H493 H H 0.000 -1.049 -5.306 -0.874
RPX H492 H H 0.000 0.032 -4.543 0.240
RPX H491 H H 0.000 -1.551 -5.014 0.755
RPX C36 C CH2 0.000 -0.744 -2.755 -1.681
RPX H361 H H 0.000 0.324 -2.765 -1.457
RPX H362 H H 0.000 -1.058 -1.735 -1.909
RPX C37 C CR6 0.000 -1.019 -3.644 -2.866
RPX C42 C CR16 0.000 -2.073 -3.360 -3.713
RPX H42 H H 0.000 -2.701 -2.497 -3.524
RPX C41 C CR16 0.000 -2.329 -4.173 -4.801
RPX H41 H H 0.000 -3.157 -3.948 -5.463
RPX C40 C CR6 0.000 -1.527 -5.276 -5.046
RPX O13 O OH1 0.000 -1.777 -6.077 -6.116
RPX HO3 H H 0.000 -1.285 -5.753 -6.882
RPX C39 C CR6 0.000 -0.465 -5.563 -4.193
RPX O12 O O2 0.000 0.325 -6.644 -4.428
RPX C52 C CH3 0.000 1.312 -6.668 -3.395
RPX H523 H H 0.000 0.835 -6.750 -2.452
RPX H522 H H 0.000 1.954 -7.498 -3.539
RPX H521 H H 0.000 1.879 -5.774 -3.426
RPX C38 C CR16 0.000 -0.211 -4.741 -3.106
RPX H38 H H 0.000 0.619 -4.957 -2.446
RPX O1 O O2 -0.500 -2.149 -2.804 1.859
RPX C31 C CH1 0.000 2.115 -1.008 -0.247
RPX H31 H H 0.000 2.136 -1.347 -1.292
RPX C48 C CH3 0.000 2.919 -1.979 0.621
RPX H483 H H 0.000 3.922 -2.012 0.280
RPX H482 H H 0.000 2.900 -1.653 1.628
RPX H481 H H 0.000 2.494 -2.948 0.556
RPX C30 C CH2 0.000 2.729 0.390 -0.151
RPX H301 H H 0.000 3.816 0.307 -0.091
RPX H302 H H 0.000 2.353 0.891 0.743
RPX C29 C CH1 0.000 2.345 1.200 -1.391
RPX H29 H H 0.000 1.250 1.259 -1.466
RPX C47 C CH3 0.000 2.906 0.516 -2.640
RPX H473 H H 0.000 2.385 0.860 -3.496
RPX H472 H H 0.000 3.935 0.747 -2.738
RPX H471 H H 0.000 2.787 -0.533 -2.553
RPX C28 C CH1 0.000 2.924 2.611 -1.280
RPX H28 H H 0.000 2.655 3.042 -0.305
RPX O10 O OH1 0.000 4.347 2.554 -1.398
RPX HO1 H H 0.000 4.713 3.446 -1.327
RPX C27 C CH1 0.000 2.354 3.485 -2.398
RPX H27 H H 0.000 3.171 4.035 -2.886
RPX O9 O O2 0.000 1.696 2.657 -3.360
RPX C51 C CH3 0.000 2.506 2.665 -4.536
RPX H513 H H 0.000 3.481 2.328 -4.295
RPX H512 H H 0.000 2.081 2.024 -5.263
RPX H511 H H 0.000 2.559 3.650 -4.922
RPX C26 C C 0.000 1.365 4.464 -1.819
RPX O8 O O 0.000 1.345 4.670 -0.629
RPX C25 C CH1 0.000 0.402 5.186 -2.725
RPX H25 H H 0.000 -0.396 4.497 -3.035
RPX C46 C CH3 0.000 1.149 5.691 -3.962
RPX H463 H H 0.000 0.504 6.300 -4.540
RPX H462 H H 0.000 1.991 6.258 -3.660
RPX H461 H H 0.000 1.469 4.866 -4.543
RPX C24 C CH2 0.000 -0.211 6.374 -1.980
RPX H241 H H 0.000 0.558 7.129 -1.801
RPX H242 H H 0.000 -0.616 6.035 -1.024
RPX C23 C CH1 0.000 -1.334 6.978 -2.825
RPX H23 H H 0.000 -1.636 6.259 -3.600
RPX C45 C CH3 0.000 -0.837 8.264 -3.490
RPX H453 H H 0.000 -1.614 8.683 -4.076
RPX H452 H H 0.000 -0.545 8.958 -2.744
RPX H451 H H 0.000 -0.007 8.044 -4.111
RPX C22 C C1 0.000 -2.516 7.293 -1.945
RPX H22 H H 0.000 -2.514 8.186 -1.343
RPX C21 C C1 0.000 -3.564 6.469 -1.910
RPX H21 H H 0.000 -3.567 5.571 -2.503
RPX C20 C C1 0.000 -4.710 6.794 -1.060
RPX H20 H H 0.000 -4.774 7.769 -0.607
RPX C19 C C1 0.000 -5.686 5.891 -0.835
RPX H19 H H 0.000 -5.626 4.903 -1.259
RPX C18 C C1 0.000 -6.830 6.274 -0.004
RPX H18 H H 0.000 -6.970 7.312 0.247
RPX C17 C C 0.000 -7.698 5.380 0.448
RPX C44 C CH3 0.000 -8.869 5.839 1.286
RPX H443 H H 0.000 -9.776 5.572 0.806
RPX H442 H H 0.000 -8.827 5.377 2.239
RPX H441 H H 0.000 -8.831 6.892 1.404
RPX C16 C CH1 0.000 -7.543 3.908 0.156
RPX H16 H H 0.000 -8.053 3.664 -0.786
RPX O7 O O2 0.000 -6.155 3.584 0.049
RPX C50 C CH2 0.000 -5.556 3.919 1.302
RPX H501 H H 0.000 -5.942 3.256 2.079
RPX H502 H H 0.000 -5.796 4.954 1.555
RPX C53 C CH3 0.000 -4.038 3.757 1.200
RPX H533 H H 0.000 -3.660 4.399 0.445
RPX H532 H H 0.000 -3.589 4.006 2.128
RPX H531 H H 0.000 -3.802 2.753 0.955
RPX C15 C CH2 0.000 -8.171 3.110 1.302
RPX H151 H H 0.000 -9.147 3.536 1.542
RPX H152 H H 0.000 -7.523 3.173 2.179
RPX C14 C CH1 0.000 -8.338 1.646 0.893
RPX H14 H H 0.000 -7.747 1.446 -0.012
RPX O5 O O2 0.000 -7.885 0.807 1.954
RPX C13 C CH2 0.000 -9.818 1.369 0.611
RPX H131 H H 0.000 -10.176 2.031 -0.179
RPX H132 H H 0.000 -10.406 1.534 1.517
RPX C12 C CH2 0.000 -9.966 -0.091 0.163
RPX H121 H H 0.000 -9.450 -0.246 -0.787
RPX H122 H H 0.000 -11.022 -0.344 0.048
RPX C11 C CH1 0.000 -9.339 -0.987 1.238
RPX H11 H H 0.000 -9.915 -0.902 2.170
RPX C43 C CH3 0.000 -9.347 -2.442 0.762
RPX H433 H H 0.000 -8.914 -3.060 1.506
RPX H432 H H 0.000 -10.344 -2.751 0.584
RPX H431 H H 0.000 -8.787 -2.524 -0.133
RPX C10 C CT 0.000 -7.896 -0.535 1.485
RPX O6 O OH1 0.000 -7.162 -0.623 0.260
RPX HO6 H H 0.000 -6.250 -0.339 0.410
RPX C9 C C 0.000 -7.272 -1.441 2.514
RPX O4 O O 0.000 -7.898 -1.732 3.506
RPX C8 C C 0.000 -5.896 -1.984 2.329
RPX O3 O O 0.000 -5.207 -1.611 1.403
RPX N7 N N 0.000 -5.426 -2.894 3.207
RPX C2 C CH1 0.000 -4.078 -3.466 3.089
RPX H2 H H 0.000 -3.488 -3.190 3.974
RPX C1 C C 0.000 -3.392 -2.949 1.853
RPX O2 O O -0.500 -4.056 -2.666 0.831
RPX C6 C CH2 0.000 -6.285 -3.350 4.319
RPX H61 H H 0.000 -7.280 -2.907 4.237
RPX H62 H H 0.000 -5.843 -3.073 5.279
RPX C5 C CH2 0.000 -6.392 -4.878 4.225
RPX H51 H H 0.000 -6.903 -5.150 3.298
RPX H52 H H 0.000 -6.961 -5.255 5.077
RPX C4 C CH2 0.000 -4.990 -5.488 4.235
RPX H41A H H 0.000 -5.071 -6.577 4.199
RPX H42A H H 0.000 -4.475 -5.193 5.151
RPX C3 C CH2 0.000 -4.200 -4.993 3.019
RPX H32 H H 0.000 -4.721 -5.277 2.103
RPX H31A H H 0.000 -3.203 -5.440 3.023
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
RPX O11 n/a C32 START
RPX C32 O11 C31 .
RPX C33 C32 C34 .
RPX H331 C33 . .
RPX H332 C33 . .
RPX C34 C33 O1 .
RPX H34 C34 . .
RPX C35 C34 C36 .
RPX H35 C35 . .
RPX C49 C35 H491 .
RPX H493 C49 . .
RPX H492 C49 . .
RPX H491 C49 . .
RPX C36 C35 C37 .
RPX H361 C36 . .
RPX H362 C36 . .
RPX C37 C36 C42 .
RPX C42 C37 C41 .
RPX H42 C42 . .
RPX C41 C42 C40 .
RPX H41 C41 . .
RPX C40 C41 C39 .
RPX O13 C40 HO3 .
RPX HO3 O13 . .
RPX C39 C40 C38 .
RPX O12 C39 C52 .
RPX C52 O12 H521 .
RPX H523 C52 . .
RPX H522 C52 . .
RPX H521 C52 . .
RPX C38 C39 H38 .
RPX H38 C38 . .
RPX O1 C34 . .
RPX C31 C32 C30 .
RPX H31 C31 . .
RPX C48 C31 H481 .
RPX H483 C48 . .
RPX H482 C48 . .
RPX H481 C48 . .
RPX C30 C31 C29 .
RPX H301 C30 . .
RPX H302 C30 . .
RPX C29 C30 C28 .
RPX H29 C29 . .
RPX C47 C29 H471 .
RPX H473 C47 . .
RPX H472 C47 . .
RPX H471 C47 . .
RPX C28 C29 C27 .
RPX H28 C28 . .
RPX O10 C28 HO1 .
RPX HO1 O10 . .
RPX C27 C28 C26 .
RPX H27 C27 . .
RPX O9 C27 C51 .
RPX C51 O9 H511 .
RPX H513 C51 . .
RPX H512 C51 . .
RPX H511 C51 . .
RPX C26 C27 C25 .
RPX O8 C26 . .
RPX C25 C26 C24 .
RPX H25 C25 . .
RPX C46 C25 H461 .
RPX H463 C46 . .
RPX H462 C46 . .
RPX H461 C46 . .
RPX C24 C25 C23 .
RPX H241 C24 . .
RPX H242 C24 . .
RPX C23 C24 C22 .
RPX H23 C23 . .
RPX C45 C23 H451 .
RPX H453 C45 . .
RPX H452 C45 . .
RPX H451 C45 . .
RPX C22 C23 C21 .
RPX H22 C22 . .
RPX C21 C22 C20 .
RPX H21 C21 . .
RPX C20 C21 C19 .
RPX H20 C20 . .
RPX C19 C20 C18 .
RPX H19 C19 . .
RPX C18 C19 C17 .
RPX H18 C18 . .
RPX C17 C18 C16 .
RPX C44 C17 H441 .
RPX H443 C44 . .
RPX H442 C44 . .
RPX H441 C44 . .
RPX C16 C17 C15 .
RPX H16 C16 . .
RPX O7 C16 C50 .
RPX C50 O7 C53 .
RPX H501 C50 . .
RPX H502 C50 . .
RPX C53 C50 H531 .
RPX H533 C53 . .
RPX H532 C53 . .
RPX H531 C53 . .
RPX C15 C16 C14 .
RPX H151 C15 . .
RPX H152 C15 . .
RPX C14 C15 C13 .
RPX H14 C14 . .
RPX O5 C14 . .
RPX C13 C14 C12 .
RPX H131 C13 . .
RPX H132 C13 . .
RPX C12 C13 C11 .
RPX H121 C12 . .
RPX H122 C12 . .
RPX C11 C12 C10 .
RPX H11 C11 . .
RPX C43 C11 H431 .
RPX H433 C43 . .
RPX H432 C43 . .
RPX H431 C43 . .
RPX C10 C11 C9 .
RPX O6 C10 HO6 .
RPX HO6 O6 . .
RPX C9 C10 C8 .
RPX O4 C9 . .
RPX C8 C9 N7 .
RPX O3 C8 . .
RPX N7 C8 C6 .
RPX C2 N7 C1 .
RPX H2 C2 . .
RPX C1 C2 O2 .
RPX O2 C1 . .
RPX C6 N7 C5 .
RPX H61 C6 . .
RPX H62 C6 . .
RPX C5 C6 C4 .
RPX H51 C5 . .
RPX H52 C5 . .
RPX C4 C5 C3 .
RPX H41A C4 . .
RPX H42A C4 . .
RPX C3 C4 H31A .
RPX H32 C3 . .
RPX H31A C3 . END
RPX C1 O1 . ADD
RPX C2 C3 . ADD
RPX C10 O5 . ADD
RPX C37 C38 . 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
RPX C1 O1 deloc 1.454 0.020
RPX O2 C1 deloc 1.220 0.020
RPX C1 C2 single 1.500 0.020
RPX O1 C34 single 1.426 0.020
RPX C2 C3 single 1.524 0.020
RPX C2 N7 single 1.455 0.020
RPX H2 C2 single 1.099 0.020
RPX C3 C4 single 1.524 0.020
RPX H31A C3 single 1.092 0.020
RPX H32 C3 single 1.092 0.020
RPX C4 C5 single 1.524 0.020
RPX H41A C4 single 1.092 0.020
RPX H42A C4 single 1.092 0.020
RPX C5 C6 single 1.524 0.020
RPX H51 C5 single 1.092 0.020
RPX H52 C5 single 1.092 0.020
RPX C6 N7 single 1.455 0.020
RPX H61 C6 single 1.092 0.020
RPX H62 C6 single 1.092 0.020
RPX N7 C8 single 1.330 0.020
RPX O3 C8 double 1.220 0.020
RPX C8 C9 single 1.460 0.020
RPX O4 C9 double 1.220 0.020
RPX C9 C10 single 1.507 0.020
RPX C10 O5 single 1.426 0.020
RPX O6 C10 single 1.432 0.020
RPX C10 C11 single 1.524 0.020
RPX O5 C14 single 1.426 0.020
RPX HO6 O6 single 0.967 0.020
RPX C11 C12 single 1.524 0.020
RPX C43 C11 single 1.524 0.020
RPX H11 C11 single 1.099 0.020
RPX C12 C13 single 1.524 0.020
RPX H121 C12 single 1.092 0.020
RPX H122 C12 single 1.092 0.020
RPX C13 C14 single 1.524 0.020
RPX H131 C13 single 1.092 0.020
RPX H132 C13 single 1.092 0.020
RPX C14 C15 single 1.524 0.020
RPX H14 C14 single 1.099 0.020
RPX C15 C16 single 1.524 0.020
RPX H151 C15 single 1.092 0.020
RPX H152 C15 single 1.092 0.020
RPX O7 C16 single 1.426 0.020
RPX C16 C17 single 1.500 0.020
RPX H16 C16 single 1.099 0.020
RPX C50 O7 single 1.426 0.020
RPX C17 C18 double 1.340 0.020
RPX C44 C17 single 1.500 0.020
RPX C18 C19 single 1.460 0.020
RPX H18 C18 single 1.077 0.020
RPX C19 C20 double 1.330 0.020
RPX H19 C19 single 1.077 0.020
RPX C20 C21 single 1.460 0.020
RPX H20 C20 single 1.077 0.020
RPX C21 C22 double 1.330 0.020
RPX H21 C21 single 1.077 0.020
RPX C22 C23 single 1.510 0.020
RPX H22 C22 single 1.077 0.020
RPX C23 C24 single 1.524 0.020
RPX C45 C23 single 1.524 0.020
RPX H23 C23 single 1.099 0.020
RPX C24 C25 single 1.524 0.020
RPX H241 C24 single 1.092 0.020
RPX H242 C24 single 1.092 0.020
RPX C25 C26 single 1.500 0.020
RPX C46 C25 single 1.524 0.020
RPX H25 C25 single 1.099 0.020
RPX O8 C26 double 1.220 0.020
RPX C26 C27 single 1.500 0.020
RPX O9 C27 single 1.426 0.020
RPX C27 C28 single 1.524 0.020
RPX H27 C27 single 1.099 0.020
RPX C51 O9 single 1.426 0.020
RPX O10 C28 single 1.432 0.020
RPX C28 C29 single 1.524 0.020
RPX H28 C28 single 1.099 0.020
RPX HO1 O10 single 0.967 0.020
RPX C29 C30 single 1.524 0.020
RPX C47 C29 single 1.524 0.020
RPX H29 C29 single 1.099 0.020
RPX C30 C31 single 1.524 0.020
RPX H301 C30 single 1.092 0.020
RPX H302 C30 single 1.092 0.020
RPX C31 C32 single 1.500 0.020
RPX C48 C31 single 1.524 0.020
RPX H31 C31 single 1.099 0.020
RPX C32 O11 double 1.220 0.020
RPX C33 C32 single 1.510 0.020
RPX C34 C33 single 1.524 0.020
RPX H331 C33 single 1.092 0.020
RPX H332 C33 single 1.092 0.020
RPX C35 C34 single 1.524 0.020
RPX H34 C34 single 1.099 0.020
RPX C36 C35 single 1.524 0.020
RPX C49 C35 single 1.524 0.020
RPX H35 C35 single 1.099 0.020
RPX C37 C36 single 1.511 0.020
RPX H361 C36 single 1.092 0.020
RPX H362 C36 single 1.092 0.020
RPX C37 C38 double 1.390 0.020
RPX C42 C37 single 1.390 0.020
RPX C38 C39 single 1.390 0.020
RPX H38 C38 single 1.083 0.020
RPX O12 C39 single 1.370 0.020
RPX C39 C40 double 1.487 0.020
RPX C52 O12 single 1.426 0.020
RPX O13 C40 single 1.362 0.020
RPX C40 C41 single 1.390 0.020
RPX HO3 O13 single 0.967 0.020
RPX C41 C42 double 1.390 0.020
RPX H41 C41 single 1.083 0.020
RPX H42 C42 single 1.083 0.020
RPX H431 C43 single 1.059 0.020
RPX H432 C43 single 1.059 0.020
RPX H433 C43 single 1.059 0.020
RPX H441 C44 single 1.059 0.020
RPX H442 C44 single 1.059 0.020
RPX H443 C44 single 1.059 0.020
RPX H451 C45 single 1.059 0.020
RPX H452 C45 single 1.059 0.020
RPX H453 C45 single 1.059 0.020
RPX H461 C46 single 1.059 0.020
RPX H462 C46 single 1.059 0.020
RPX H463 C46 single 1.059 0.020
RPX H471 C47 single 1.059 0.020
RPX H472 C47 single 1.059 0.020
RPX H473 C47 single 1.059 0.020
RPX H481 C48 single 1.059 0.020
RPX H482 C48 single 1.059 0.020
RPX H483 C48 single 1.059 0.020
RPX H491 C49 single 1.059 0.020
RPX H492 C49 single 1.059 0.020
RPX H493 C49 single 1.059 0.020
RPX C53 C50 single 1.513 0.020
RPX H501 C50 single 1.092 0.020
RPX H502 C50 single 1.092 0.020
RPX H511 C51 single 1.059 0.020
RPX H512 C51 single 1.059 0.020
RPX H513 C51 single 1.059 0.020
RPX H521 C52 single 1.059 0.020
RPX H522 C52 single 1.059 0.020
RPX H523 C52 single 1.059 0.020
RPX H531 C53 single 1.059 0.020
RPX H532 C53 single 1.059 0.020
RPX H533 C53 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
RPX O11 C32 C33 120.500 3.000
RPX O11 C32 C31 120.500 3.000
RPX C33 C32 C31 120.000 3.000
RPX C32 C33 H331 109.470 3.000
RPX C32 C33 H332 109.470 3.000
RPX C32 C33 C34 109.470 3.000
RPX H331 C33 H332 107.900 3.000
RPX H331 C33 C34 109.470 3.000
RPX H332 C33 C34 109.470 3.000
RPX C33 C34 H34 108.340 3.000
RPX C33 C34 C35 111.000 3.000
RPX C33 C34 O1 109.470 3.000
RPX H34 C34 C35 108.340 3.000
RPX H34 C34 O1 109.470 3.000
RPX C35 C34 O1 109.470 3.000
RPX C34 C35 H35 108.340 3.000
RPX C34 C35 C49 111.000 3.000
RPX C34 C35 C36 111.000 3.000
RPX H35 C35 C49 108.340 3.000
RPX H35 C35 C36 108.340 3.000
RPX C49 C35 C36 111.000 3.000
RPX C35 C49 H493 109.470 3.000
RPX C35 C49 H492 109.470 3.000
RPX C35 C49 H491 109.470 3.000
RPX H493 C49 H492 109.470 3.000
RPX H493 C49 H491 109.470 3.000
RPX H492 C49 H491 109.470 3.000
RPX C35 C36 H361 109.470 3.000
RPX C35 C36 H362 109.470 3.000
RPX C35 C36 C37 109.470 3.000
RPX H361 C36 H362 107.900 3.000
RPX H361 C36 C37 109.470 3.000
RPX H362 C36 C37 109.470 3.000
RPX C36 C37 C42 120.000 3.000
RPX C36 C37 C38 120.000 3.000
RPX C42 C37 C38 120.000 3.000
RPX C37 C42 H42 120.000 3.000
RPX C37 C42 C41 120.000 3.000
RPX H42 C42 C41 120.000 3.000
RPX C42 C41 H41 120.000 3.000
RPX C42 C41 C40 120.000 3.000
RPX H41 C41 C40 120.000 3.000
RPX C41 C40 O13 120.000 3.000
RPX C41 C40 C39 120.000 3.000
RPX O13 C40 C39 120.000 3.000
RPX C40 O13 HO3 109.470 3.000
RPX C40 C39 O12 120.000 3.000
RPX C40 C39 C38 120.000 3.000
RPX O12 C39 C38 120.000 3.000
RPX C39 O12 C52 120.000 3.000
RPX O12 C52 H523 109.470 3.000
RPX O12 C52 H522 109.470 3.000
RPX O12 C52 H521 109.470 3.000
RPX H523 C52 H522 109.470 3.000
RPX H523 C52 H521 109.470 3.000
RPX H522 C52 H521 109.470 3.000
RPX C39 C38 H38 120.000 3.000
RPX C39 C38 C37 120.000 3.000
RPX H38 C38 C37 120.000 3.000
RPX C34 O1 C1 111.800 3.000
RPX C32 C31 H31 108.810 3.000
RPX C32 C31 C48 109.470 3.000
RPX C32 C31 C30 109.470 3.000
RPX H31 C31 C48 108.340 3.000
RPX H31 C31 C30 108.340 3.000
RPX C48 C31 C30 111.000 3.000
RPX C31 C48 H483 109.470 3.000
RPX C31 C48 H482 109.470 3.000
RPX C31 C48 H481 109.470 3.000
RPX H483 C48 H482 109.470 3.000
RPX H483 C48 H481 109.470 3.000
RPX H482 C48 H481 109.470 3.000
RPX C31 C30 H301 109.470 3.000
RPX C31 C30 H302 109.470 3.000
RPX C31 C30 C29 111.000 3.000
RPX H301 C30 H302 107.900 3.000
RPX H301 C30 C29 109.470 3.000
RPX H302 C30 C29 109.470 3.000
RPX C30 C29 H29 108.340 3.000
RPX C30 C29 C47 111.000 3.000
RPX C30 C29 C28 111.000 3.000
RPX H29 C29 C47 108.340 3.000
RPX H29 C29 C28 108.340 3.000
RPX C47 C29 C28 111.000 3.000
RPX C29 C47 H473 109.470 3.000
RPX C29 C47 H472 109.470 3.000
RPX C29 C47 H471 109.470 3.000
RPX H473 C47 H472 109.470 3.000
RPX H473 C47 H471 109.470 3.000
RPX H472 C47 H471 109.470 3.000
RPX C29 C28 H28 108.340 3.000
RPX C29 C28 O10 109.470 3.000
RPX C29 C28 C27 111.000 3.000
RPX H28 C28 O10 109.470 3.000
RPX H28 C28 C27 108.340 3.000
RPX O10 C28 C27 109.470 3.000
RPX C28 O10 HO1 109.470 3.000
RPX C28 C27 H27 108.340 3.000
RPX C28 C27 O9 109.470 3.000
RPX C28 C27 C26 109.470 3.000
RPX H27 C27 O9 109.470 3.000
RPX H27 C27 C26 108.810 3.000
RPX O9 C27 C26 109.470 3.000
RPX C27 O9 C51 111.800 3.000
RPX O9 C51 H513 109.470 3.000
RPX O9 C51 H512 109.470 3.000
RPX O9 C51 H511 109.470 3.000
RPX H513 C51 H512 109.470 3.000
RPX H513 C51 H511 109.470 3.000
RPX H512 C51 H511 109.470 3.000
RPX C27 C26 O8 120.500 3.000
RPX C27 C26 C25 120.000 3.000
RPX O8 C26 C25 120.500 3.000
RPX C26 C25 H25 108.810 3.000
RPX C26 C25 C46 109.470 3.000
RPX C26 C25 C24 109.470 3.000
RPX H25 C25 C46 108.340 3.000
RPX H25 C25 C24 108.340 3.000
RPX C46 C25 C24 111.000 3.000
RPX C25 C46 H463 109.470 3.000
RPX C25 C46 H462 109.470 3.000
RPX C25 C46 H461 109.470 3.000
RPX H463 C46 H462 109.470 3.000
RPX H463 C46 H461 109.470 3.000
RPX H462 C46 H461 109.470 3.000
RPX C25 C24 H241 109.470 3.000
RPX C25 C24 H242 109.470 3.000
RPX C25 C24 C23 111.000 3.000
RPX H241 C24 H242 107.900 3.000
RPX H241 C24 C23 109.470 3.000
RPX H242 C24 C23 109.470 3.000
RPX C24 C23 H23 108.340 3.000
RPX C24 C23 C45 111.000 3.000
RPX C24 C23 C22 109.470 3.000
RPX H23 C23 C45 108.340 3.000
RPX H23 C23 C22 108.810 3.000
RPX C45 C23 C22 109.470 3.000
RPX C23 C45 H453 109.470 3.000
RPX C23 C45 H452 109.470 3.000
RPX C23 C45 H451 109.470 3.000
RPX H453 C45 H452 109.470 3.000
RPX H453 C45 H451 109.470 3.000
RPX H452 C45 H451 109.470 3.000
RPX C23 C22 H22 120.000 3.000
RPX C23 C22 C21 120.000 3.000
RPX H22 C22 C21 120.000 3.000
RPX C22 C21 H21 120.000 3.000
RPX C22 C21 C20 120.000 3.000
RPX H21 C21 C20 120.000 3.000
RPX C21 C20 H20 120.000 3.000
RPX C21 C20 C19 120.000 3.000
RPX H20 C20 C19 120.000 3.000
RPX C20 C19 H19 120.000 3.000
RPX C20 C19 C18 120.000 3.000
RPX H19 C19 C18 120.000 3.000
RPX C19 C18 H18 120.000 3.000
RPX C19 C18 C17 120.000 3.000
RPX H18 C18 C17 120.000 3.000
RPX C18 C17 C44 120.000 3.000
RPX C18 C17 C16 120.000 3.000
RPX C44 C17 C16 120.000 3.000
RPX C17 C44 H443 109.470 3.000
RPX C17 C44 H442 109.470 3.000
RPX C17 C44 H441 109.470 3.000
RPX H443 C44 H442 109.470 3.000
RPX H443 C44 H441 109.470 3.000
RPX H442 C44 H441 109.470 3.000
RPX C17 C16 H16 108.810 3.000
RPX C17 C16 O7 109.470 3.000
RPX C17 C16 C15 109.470 3.000
RPX H16 C16 O7 109.470 3.000
RPX H16 C16 C15 108.340 3.000
RPX O7 C16 C15 109.470 3.000
RPX C16 O7 C50 111.800 3.000
RPX O7 C50 H501 109.470 3.000
RPX O7 C50 H502 109.470 3.000
RPX O7 C50 C53 109.470 3.000
RPX H501 C50 H502 107.900 3.000
RPX H501 C50 C53 109.470 3.000
RPX H502 C50 C53 109.470 3.000
RPX C50 C53 H533 109.470 3.000
RPX C50 C53 H532 109.470 3.000
RPX C50 C53 H531 109.470 3.000
RPX H533 C53 H532 109.470 3.000
RPX H533 C53 H531 109.470 3.000
RPX H532 C53 H531 109.470 3.000
RPX C16 C15 H151 109.470 3.000
RPX C16 C15 H152 109.470 3.000
RPX C16 C15 C14 111.000 3.000
RPX H151 C15 H152 107.900 3.000
RPX H151 C15 C14 109.470 3.000
RPX H152 C15 C14 109.470 3.000
RPX C15 C14 H14 108.340 3.000
RPX C15 C14 O5 109.470 3.000
RPX C15 C14 C13 109.470 3.000
RPX H14 C14 O5 109.470 3.000
RPX H14 C14 C13 108.340 3.000
RPX O5 C14 C13 109.470 3.000
RPX C14 O5 C10 111.800 3.000
RPX C14 C13 H131 109.470 3.000
RPX C14 C13 H132 109.470 3.000
RPX C14 C13 C12 111.000 3.000
RPX H131 C13 H132 107.900 3.000
RPX H131 C13 C12 109.470 3.000
RPX H132 C13 C12 109.470 3.000
RPX C13 C12 H121 109.470 3.000
RPX C13 C12 H122 109.470 3.000
RPX C13 C12 C11 111.000 3.000
RPX H121 C12 H122 107.900 3.000
RPX H121 C12 C11 109.470 3.000
RPX H122 C12 C11 109.470 3.000
RPX C12 C11 H11 108.340 3.000
RPX C12 C11 C43 111.000 3.000
RPX C12 C11 C10 111.000 3.000
RPX H11 C11 C43 108.340 3.000
RPX H11 C11 C10 108.340 3.000
RPX C43 C11 C10 111.000 3.000
RPX C11 C43 H433 109.470 3.000
RPX C11 C43 H432 109.470 3.000
RPX C11 C43 H431 109.470 3.000
RPX H433 C43 H432 109.470 3.000
RPX H433 C43 H431 109.470 3.000
RPX H432 C43 H431 109.470 3.000
RPX C11 C10 O6 109.470 3.000
RPX C11 C10 C9 109.470 3.000
RPX C11 C10 O5 109.470 3.000
RPX O6 C10 C9 109.470 3.000
RPX O6 C10 O5 109.470 3.000
RPX C9 C10 O5 109.470 3.000
RPX C10 O6 HO6 109.470 3.000
RPX C10 C9 O4 120.500 3.000
RPX C10 C9 C8 120.000 3.000
RPX O4 C9 C8 120.500 3.000
RPX C9 C8 O3 120.500 3.000
RPX C9 C8 N7 116.500 3.000
RPX O3 C8 N7 123.000 3.000
RPX C8 N7 C2 121.000 3.000
RPX C8 N7 C6 127.000 3.000
RPX C2 N7 C6 112.000 3.000
RPX N7 C2 H2 109.470 3.000
RPX N7 C2 C1 111.600 3.000
RPX N7 C2 C3 105.000 3.000
RPX H2 C2 C1 108.810 3.000
RPX H2 C2 C3 108.340 3.000
RPX C1 C2 C3 109.470 3.000
RPX C2 C1 O2 120.500 3.000
RPX C2 C1 O1 120.000 3.000
RPX O2 C1 O1 119.000 3.000
RPX N7 C6 H61 109.470 3.000
RPX N7 C6 H62 109.470 3.000
RPX N7 C6 C5 105.000 3.000
RPX H61 C6 H62 107.900 3.000
RPX H61 C6 C5 109.470 3.000
RPX H62 C6 C5 109.470 3.000
RPX C6 C5 H51 109.470 3.000
RPX C6 C5 H52 109.470 3.000
RPX C6 C5 C4 111.000 3.000
RPX H51 C5 H52 107.900 3.000
RPX H51 C5 C4 109.470 3.000
RPX H52 C5 C4 109.470 3.000
RPX C5 C4 H41A 109.470 3.000
RPX C5 C4 H42A 109.470 3.000
RPX C5 C4 C3 111.000 3.000
RPX H41A C4 H42A 107.900 3.000
RPX H41A C4 C3 109.470 3.000
RPX H42A C4 C3 109.470 3.000
RPX C4 C3 H32 109.470 3.000
RPX C4 C3 H31A 109.470 3.000
RPX C4 C3 C2 111.000 3.000
RPX H32 C3 H31A 107.900 3.000
RPX H32 C3 C2 109.470 3.000
RPX H31A C3 C2 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
RPX var_1 O11 C32 C33 C34 33.774 20.000 3
RPX var_2 C32 C33 C34 O1 -148.115 20.000 3
RPX var_3 C33 C34 C35 C36 -57.905 20.000 3
RPX var_4 C34 C35 C49 H491 62.752 20.000 3
RPX var_5 C34 C35 C36 C37 -174.106 20.000 3
RPX var_6 C35 C36 C37 C42 89.989 20.000 2
RPX CONST_1 C36 C37 C38 C39 180.000 0.000 0
RPX CONST_2 C36 C37 C42 C41 180.000 0.000 0
RPX CONST_3 C37 C42 C41 C40 0.000 0.000 0
RPX CONST_4 C42 C41 C40 C39 0.000 0.000 0
RPX var_7 C41 C40 O13 HO3 90.024 20.000 1
RPX CONST_5 C41 C40 C39 C38 0.000 0.000 0
RPX var_8 C40 C39 O12 C52 179.977 20.000 1
RPX var_9 C39 O12 C52 H521 -59.936 20.000 1
RPX CONST_6 C40 C39 C38 C37 0.000 0.000 0
RPX var_10 C33 C34 O1 C1 175.824 20.000 1
RPX var_11 O11 C32 C31 C30 36.867 20.000 3
RPX var_12 C32 C31 C48 H481 59.992 20.000 3
RPX var_13 C32 C31 C30 C29 -83.386 20.000 3
RPX var_14 C31 C30 C29 C28 178.437 20.000 3
RPX var_15 C30 C29 C47 H471 40.709 20.000 3
RPX var_16 C30 C29 C28 C27 -170.789 20.000 3
RPX var_17 C29 C28 O10 HO1 -179.991 20.000 1
RPX var_18 C29 C28 C27 C26 107.517 20.000 3
RPX var_19 C28 C27 O9 C51 -109.229 20.000 1
RPX var_20 C27 O9 C51 H511 -62.806 20.000 1
RPX var_21 C28 C27 C26 C25 -164.021 20.000 3
RPX var_22 C27 C26 C25 C24 -164.550 20.000 3
RPX var_23 C26 C25 C46 H461 66.969 20.000 3
RPX var_24 C26 C25 C24 C23 -171.712 20.000 3
RPX var_25 C25 C24 C23 C22 137.001 20.000 3
RPX var_26 C24 C23 C45 H451 60.005 20.000 3
RPX var_27 C24 C23 C22 C21 -100.630 20.000 1
RPX CONST_7 C23 C22 C21 C20 -179.441 0.000 0
RPX var_28 C22 C21 C20 C19 -169.346 20.000 1
RPX CONST_8 C21 C20 C19 C18 -178.476 0.000 0
RPX var_29 C20 C19 C18 C17 -167.978 20.000 1
RPX CONST_9 C19 C18 C17 C16 1.254 0.000 0
RPX var_30 C18 C17 C44 H441 0.034 20.000 1
RPX var_31 C18 C17 C16 C15 151.228 20.000 3
RPX var_32 C17 C16 O7 C50 59.930 20.000 1
RPX var_33 C16 O7 C50 C53 -173.149 20.000 1
RPX var_34 O7 C50 C53 H531 -60.051 20.000 3
RPX var_35 C17 C16 C15 C14 166.377 20.000 3
RPX var_36 C16 C15 C14 C13 -105.691 20.000 3
RPX var_37 C15 C14 O5 C10 180.000 20.000 1
RPX var_38 C15 C14 C13 C12 180.000 20.000 3
RPX var_39 C14 C13 C12 C11 60.000 20.000 3
RPX var_40 C13 C12 C11 C10 -60.000 20.000 3
RPX var_41 C12 C11 C43 H431 60.043 20.000 3
RPX var_42 C12 C11 C10 C9 180.000 20.000 1
RPX var_43 C11 C10 O5 C14 -60.000 20.000 1
RPX var_44 C11 C10 O6 HO6 179.989 20.000 1
RPX var_45 C11 C10 C9 C8 135.262 20.000 1
RPX var_46 C10 C9 C8 N7 -173.496 20.000 1
RPX CONST_10 C9 C8 N7 C6 0.000 0.000 0
RPX var_47 C8 N7 C2 C1 0.000 20.000 3
RPX var_48 N7 C2 C3 C4 -60.000 20.000 3
RPX var_49 N7 C2 C1 O2 -31.783 20.000 3
RPX var_50 C2 C1 O1 C34 -179.323 20.000 1
RPX var_51 C8 N7 C6 C5 120.000 20.000 1
RPX var_52 N7 C6 C5 C4 60.000 20.000 3
RPX var_53 C6 C5 C4 C3 -60.000 20.000 3
RPX var_54 C5 C4 C3 C2 60.000 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
RPX chir_01 C2 C1 C3 N7 positiv
RPX chir_02 C10 C9 O5 O6 negativ
RPX chir_03 C11 C10 C12 C43 negativ
RPX chir_04 C14 O5 C13 C15 negativ
RPX chir_05 C16 C15 O7 C17 positiv
RPX chir_06 C23 C22 C24 C45 positiv
RPX chir_07 C25 C24 C26 C46 positiv
RPX chir_08 C27 C26 O9 C28 positiv
RPX chir_09 C28 C27 O10 C29 positiv
RPX chir_10 C29 C28 C30 C47 positiv
RPX chir_11 C31 C30 C32 C48 positiv
RPX chir_12 C34 O1 C33 C35 negativ
RPX chir_13 C35 C34 C36 C49 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
RPX plan-1 C1 0.020
RPX plan-1 O1 0.020
RPX plan-1 O2 0.020
RPX plan-1 C2 0.020
RPX plan-2 N7 0.020
RPX plan-2 C2 0.020
RPX plan-2 C6 0.020
RPX plan-2 C8 0.020
RPX plan-3 C8 0.020
RPX plan-3 N7 0.020
RPX plan-3 O3 0.020
RPX plan-3 C9 0.020
RPX plan-4 C9 0.020
RPX plan-4 C8 0.020
RPX plan-4 O4 0.020
RPX plan-4 C10 0.020
RPX plan-5 C17 0.020
RPX plan-5 C16 0.020
RPX plan-5 C18 0.020
RPX plan-5 C44 0.020
RPX plan-5 C19 0.020
RPX plan-5 H18 0.020
RPX plan-5 H19 0.020
RPX plan-6 C19 0.020
RPX plan-6 C18 0.020
RPX plan-6 C20 0.020
RPX plan-6 H19 0.020
RPX plan-6 C21 0.020
RPX plan-6 H20 0.020
RPX plan-6 H18 0.020
RPX plan-6 H21 0.020
RPX plan-7 C21 0.020
RPX plan-7 C20 0.020
RPX plan-7 C22 0.020
RPX plan-7 H21 0.020
RPX plan-7 C23 0.020
RPX plan-7 H22 0.020
RPX plan-7 H20 0.020
RPX plan-8 C26 0.020
RPX plan-8 C25 0.020
RPX plan-8 O8 0.020
RPX plan-8 C27 0.020
RPX plan-9 C32 0.020
RPX plan-9 C31 0.020
RPX plan-9 O11 0.020
RPX plan-9 C33 0.020
RPX plan-10 C37 0.020
RPX plan-10 C36 0.020
RPX plan-10 C38 0.020
RPX plan-10 C42 0.020
RPX plan-10 C39 0.020
RPX plan-10 C40 0.020
RPX plan-10 C41 0.020
RPX plan-10 H38 0.020
RPX plan-10 O12 0.020
RPX plan-10 O13 0.020
RPX plan-10 H41 0.020
RPX plan-10 H42 0.020
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