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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
JS5 JS5 '. ' non-polymer 113 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JS5
#
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
JS5 O44 O OH1 0.000 0.000 0.000 0.000
JS5 H5 H H 0.000 0.644 0.693 0.199
JS5 C44 C CH1 0.000 -0.389 -0.650 1.212
JS5 H44 H H 0.000 0.494 -1.099 1.688
JS5 C34 C CH1 0.000 -1.018 0.374 2.164
JS5 H34 H H 0.000 -0.333 1.223 2.299
JS5 O34 O OH1 0.000 -1.280 -0.237 3.428
JS5 H4 H H 0.000 -0.449 -0.548 3.813
JS5 C24 C CH1 0.000 -2.334 0.868 1.550
JS5 H24 H H 0.000 -2.855 1.516 2.269
JS5 N24 N NH2 0.000 -2.051 1.625 0.322
JS5 H242 H H 0.000 -1.096 1.755 0.010
JS5 H241 H H 0.000 -2.810 2.021 -0.220
JS5 C54 C CH1 0.000 -1.415 -1.743 0.906
JS5 H54 H H 0.000 -1.729 -2.223 1.843
JS5 C64 C CH2 0.000 -0.784 -2.788 -0.015
JS5 H11A H H 0.000 0.103 -3.207 0.464
JS5 H12A H H 0.000 -0.499 -2.317 -0.958
JS5 N64 N NH2 0.000 -1.755 -3.861 -0.276
JS5 H642 H H 0.000 -1.603 -4.791 0.097
JS5 H641 H H 0.000 -2.584 -3.677 -0.829
JS5 O54 O O2 0.000 -2.552 -1.170 0.263
JS5 C14 C CH1 0.000 -3.213 -0.339 1.216
JS5 H14 H H 0.000 -3.406 -0.915 2.132
JS5 O33 O O2 0.000 -4.454 0.115 0.671
JS5 C33 C CH1 0.000 -5.358 -0.990 0.727
JS5 H33 H H 0.000 -5.076 -1.676 1.538
JS5 C43 C CH1 0.000 -5.385 -1.733 -0.622
JS5 H43 H H 0.000 -4.717 -1.233 -1.338
JS5 C53 C CH2 0.000 -4.942 -3.184 -0.427
JS5 H531 H H 0.000 -5.679 -3.709 0.185
JS5 H532 H H 0.000 -3.973 -3.204 0.076
JS5 O53 O OH1 0.000 -4.834 -3.825 -1.699
JS5 H53 H H 0.000 -4.555 -4.742 -1.574
JS5 O13 O O2 0.000 -6.737 -1.692 -1.106
JS5 C23 C CH1 0.000 -6.811 -0.492 0.918
JS5 H23 H H 0.000 -7.379 -1.179 1.561
JS5 O23 O O2 0.000 -6.832 0.836 1.448
JS5 C63 C CH2 0.000 -8.090 0.998 2.105
JS5 H631 H H 0.000 -8.181 0.259 2.904
JS5 H632 H H 0.000 -8.898 0.854 1.385
JS5 C73 C CH2 0.000 -8.177 2.406 2.698
JS5 H731 H H 0.000 -7.320 2.580 3.350
JS5 H732 H H 0.000 -9.099 2.501 3.276
JS5 N73 N NH1 0.000 -8.176 3.395 1.611
JS5 H73 H H 0.000 -8.126 3.203 0.621
JS5 C83 C CH2 0.000 -8.261 4.718 2.244
JS5 H831 H H 0.000 -7.403 4.861 2.903
JS5 H832 H H 0.000 -9.182 4.782 2.829
JS5 C15 C CH1 0.000 -8.264 5.801 1.165
JS5 H15 H H 0.000 -7.382 5.680 0.521
JS5 C55 C CH2 0.000 -8.230 7.183 1.826
JS5 H551 H H 0.000 -7.289 7.310 2.365
JS5 H552 H H 0.000 -9.064 7.278 2.524
JS5 C45 C CH2 0.000 -8.347 8.257 0.739
JS5 H451 H H 0.000 -7.473 8.214 0.086
JS5 H452 H H 0.000 -8.404 9.243 1.205
JS5 C35 C CH2 0.000 -9.613 8.006 -0.083
JS5 H351 H H 0.000 -9.711 8.786 -0.840
JS5 H352 H H 0.000 -10.482 8.029 0.578
JS5 N25 N NH1 0.000 -9.528 6.696 -0.736
JS5 H25 H H 0.000 -9.476 6.526 -1.730
JS5 C25 C CH2 0.000 -9.533 5.678 0.320
JS5 H252 H H 0.000 -9.574 4.686 -0.135
JS5 H251 H H 0.000 -10.410 5.822 0.955
JS5 C13 C CH1 0.000 -7.353 -0.517 -0.537
JS5 H13 H H 0.000 -7.041 0.385 -1.081
JS5 O52 O O2 0.000 -8.777 -0.641 -0.544
JS5 C52 C CH1 0.000 -9.185 -0.641 -1.914
JS5 H52 H H 0.000 -8.388 -1.075 -2.533
JS5 C62 C CH1 0.000 -9.456 0.795 -2.365
JS5 H62 H H 0.000 -10.253 1.230 -1.746
JS5 O62 O OH1 0.000 -8.265 1.572 -2.224
JS5 H1 H H 0.000 -8.437 2.480 -2.509
JS5 C12 C CH1 0.000 -9.892 0.795 -3.832
JS5 H12 H H 0.000 -9.095 0.361 -4.452
JS5 N12 N NH2 0.000 -10.153 2.174 -4.266
JS5 H122 H H 0.000 -10.034 2.945 -3.619
JS5 H121 H H 0.000 -10.453 2.364 -5.215
JS5 C42 C CH1 0.000 -10.460 -1.472 -2.067
JS5 H42 H H 0.000 -11.257 -1.038 -1.447
JS5 C32 C CH1 0.000 -10.897 -1.474 -3.533
JS5 H32 H H 0.000 -10.099 -1.908 -4.152
JS5 N32 N NH2 0.000 -12.121 -2.272 -3.679
JS5 H322 H H 0.000 -12.478 -2.809 -2.898
JS5 H321 H H 0.000 -12.616 -2.292 -4.563
JS5 C22 C CH2 0.000 -11.168 -0.037 -3.984
JS5 H222 H H 0.000 -11.960 0.394 -3.368
JS5 H221 H H 0.000 -11.481 -0.037 -5.030
JS5 O11 O O2 0.000 -10.207 -2.814 -1.644
JS5 C11 C CH1 0.000 -10.535 -2.879 -0.255
JS5 H11 H H 0.000 -10.097 -2.016 0.265
JS5 O51 O O2 0.000 -11.953 -2.856 -0.101
JS5 C51 C CH1 0.000 -12.494 -3.882 -0.932
JS5 H51 H H 0.000 -12.109 -3.764 -1.955
JS5 C61 C CH2 0.000 -14.020 -3.772 -0.947
JS5 H611 H H 0.000 -14.395 -3.794 0.078
JS5 H612 H H 0.000 -14.439 -4.611 -1.505
JS5 O61 O OH1 0.000 -14.403 -2.544 -1.569
JS5 H61 H H 0.000 -15.367 -2.475 -1.578
JS5 C41 C CH1 0.000 -12.090 -5.255 -0.391
JS5 H41 H H 0.000 -12.453 -5.366 0.640
JS5 O41 O OH1 0.000 -12.657 -6.278 -1.212
JS5 H2 H H 0.000 -13.621 -6.200 -1.203
JS5 C31 C CH1 0.000 -10.560 -5.369 -0.411
JS5 H31 H H 0.000 -10.204 -5.364 -1.451
JS5 O31 O OH1 0.000 -10.163 -6.583 0.227
JS5 H3 H H 0.000 -10.547 -7.335 -0.244
JS5 C21 C CH1 0.000 -9.972 -4.172 0.341
JS5 H21 H H 0.000 -10.243 -4.236 1.404
JS5 N21 N NH2 0.000 -8.509 -4.178 0.205
JS5 H212 H H 0.000 -8.047 -4.906 -0.326
JS5 H211 H H 0.000 -7.952 -3.453 0.643
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
JS5 O44 n/a C44 START
JS5 H5 O44 . .
JS5 C44 O44 C54 .
JS5 H44 C44 . .
JS5 C34 C44 C24 .
JS5 H34 C34 . .
JS5 O34 C34 H4 .
JS5 H4 O34 . .
JS5 C24 C34 N24 .
JS5 H24 C24 . .
JS5 N24 C24 H241 .
JS5 H242 N24 . .
JS5 H241 N24 . .
JS5 C54 C44 O54 .
JS5 H54 C54 . .
JS5 C64 C54 N64 .
JS5 H11A C64 . .
JS5 H12A C64 . .
JS5 N64 C64 H641 .
JS5 H642 N64 . .
JS5 H641 N64 . .
JS5 O54 C54 C14 .
JS5 C14 O54 O33 .
JS5 H14 C14 . .
JS5 O33 C14 C33 .
JS5 C33 O33 C23 .
JS5 H33 C33 . .
JS5 C43 C33 O13 .
JS5 H43 C43 . .
JS5 C53 C43 O53 .
JS5 H531 C53 . .
JS5 H532 C53 . .
JS5 O53 C53 H53 .
JS5 H53 O53 . .
JS5 O13 C43 . .
JS5 C23 C33 C13 .
JS5 H23 C23 . .
JS5 O23 C23 C63 .
JS5 C63 O23 C73 .
JS5 H631 C63 . .
JS5 H632 C63 . .
JS5 C73 C63 N73 .
JS5 H731 C73 . .
JS5 H732 C73 . .
JS5 N73 C73 C83 .
JS5 H73 N73 . .
JS5 C83 N73 C15 .
JS5 H831 C83 . .
JS5 H832 C83 . .
JS5 C15 C83 C55 .
JS5 H15 C15 . .
JS5 C55 C15 C45 .
JS5 H551 C55 . .
JS5 H552 C55 . .
JS5 C45 C55 C35 .
JS5 H451 C45 . .
JS5 H452 C45 . .
JS5 C35 C45 N25 .
JS5 H351 C35 . .
JS5 H352 C35 . .
JS5 N25 C35 C25 .
JS5 H25 N25 . .
JS5 C25 N25 H251 .
JS5 H252 C25 . .
JS5 H251 C25 . .
JS5 C13 C23 O52 .
JS5 H13 C13 . .
JS5 O52 C13 C52 .
JS5 C52 O52 C42 .
JS5 H52 C52 . .
JS5 C62 C52 C12 .
JS5 H62 C62 . .
JS5 O62 C62 H1 .
JS5 H1 O62 . .
JS5 C12 C62 N12 .
JS5 H12 C12 . .
JS5 N12 C12 H121 .
JS5 H122 N12 . .
JS5 H121 N12 . .
JS5 C42 C52 O11 .
JS5 H42 C42 . .
JS5 C32 C42 C22 .
JS5 H32 C32 . .
JS5 N32 C32 H321 .
JS5 H322 N32 . .
JS5 H321 N32 . .
JS5 C22 C32 H221 .
JS5 H222 C22 . .
JS5 H221 C22 . .
JS5 O11 C42 C11 .
JS5 C11 O11 O51 .
JS5 H11 C11 . .
JS5 O51 C11 C51 .
JS5 C51 O51 C41 .
JS5 H51 C51 . .
JS5 C61 C51 O61 .
JS5 H611 C61 . .
JS5 H612 C61 . .
JS5 O61 C61 H61 .
JS5 H61 O61 . .
JS5 C41 C51 C31 .
JS5 H41 C41 . .
JS5 O41 C41 H2 .
JS5 H2 O41 . .
JS5 C31 C41 C21 .
JS5 H31 C31 . .
JS5 O31 C31 H3 .
JS5 H3 O31 . .
JS5 C21 C31 N21 .
JS5 H21 C21 . .
JS5 N21 C21 H211 .
JS5 H212 N21 . .
JS5 H211 N21 . END
JS5 C11 C21 . ADD
JS5 C12 C22 . ADD
JS5 C13 O13 . ADD
JS5 C15 C25 . ADD
JS5 C14 C24 . 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
JS5 C11 O11 single 1.426 0.020
JS5 C11 C21 single 1.524 0.020
JS5 O51 C11 single 1.426 0.020
JS5 H11 C11 single 1.099 0.020
JS5 O11 C42 single 1.426 0.020
JS5 N21 C21 single 1.450 0.020
JS5 C21 C31 single 1.524 0.020
JS5 H21 C21 single 1.099 0.020
JS5 H211 N21 single 1.010 0.020
JS5 H212 N21 single 1.010 0.020
JS5 O31 C31 single 1.432 0.020
JS5 C31 C41 single 1.524 0.020
JS5 H31 C31 single 1.099 0.020
JS5 H3 O31 single 0.967 0.020
JS5 O41 C41 single 1.432 0.020
JS5 C41 C51 single 1.524 0.020
JS5 H41 C41 single 1.099 0.020
JS5 H2 O41 single 0.967 0.020
JS5 C51 O51 single 1.426 0.020
JS5 C61 C51 single 1.524 0.020
JS5 H51 C51 single 1.099 0.020
JS5 O61 C61 single 1.432 0.020
JS5 H611 C61 single 1.092 0.020
JS5 H612 C61 single 1.092 0.020
JS5 H61 O61 single 0.967 0.020
JS5 N12 C12 single 1.450 0.020
JS5 C12 C22 single 1.524 0.020
JS5 C12 C62 single 1.524 0.020
JS5 H12 C12 single 1.099 0.020
JS5 H121 N12 single 1.010 0.020
JS5 H122 N12 single 1.010 0.020
JS5 C22 C32 single 1.524 0.020
JS5 H221 C22 single 1.092 0.020
JS5 H222 C22 single 1.092 0.020
JS5 N32 C32 single 1.450 0.020
JS5 C32 C42 single 1.524 0.020
JS5 H32 C32 single 1.099 0.020
JS5 H321 N32 single 1.010 0.020
JS5 H322 N32 single 1.010 0.020
JS5 C42 C52 single 1.524 0.020
JS5 H42 C42 single 1.099 0.020
JS5 C52 O52 single 1.426 0.020
JS5 C62 C52 single 1.524 0.020
JS5 H52 C52 single 1.099 0.020
JS5 O52 C13 single 1.426 0.020
JS5 O62 C62 single 1.432 0.020
JS5 H62 C62 single 1.099 0.020
JS5 H1 O62 single 0.967 0.020
JS5 C13 O13 single 1.426 0.020
JS5 C13 C23 single 1.524 0.020
JS5 H13 C13 single 1.099 0.020
JS5 O13 C43 single 1.426 0.020
JS5 O23 C23 single 1.426 0.020
JS5 C23 C33 single 1.524 0.020
JS5 H23 C23 single 1.099 0.020
JS5 C63 O23 single 1.426 0.020
JS5 C33 O33 single 1.426 0.020
JS5 C43 C33 single 1.524 0.020
JS5 H33 C33 single 1.099 0.020
JS5 O33 C14 single 1.426 0.020
JS5 C53 C43 single 1.524 0.020
JS5 H43 C43 single 1.099 0.020
JS5 O53 C53 single 1.432 0.020
JS5 H531 C53 single 1.092 0.020
JS5 H532 C53 single 1.092 0.020
JS5 H53 O53 single 0.967 0.020
JS5 C73 C63 single 1.524 0.020
JS5 H631 C63 single 1.092 0.020
JS5 H632 C63 single 1.092 0.020
JS5 N73 C73 single 1.450 0.020
JS5 H731 C73 single 1.092 0.020
JS5 H732 C73 single 1.092 0.020
JS5 C83 N73 single 1.450 0.020
JS5 H73 N73 single 1.010 0.020
JS5 C15 C83 single 1.524 0.020
JS5 H831 C83 single 1.092 0.020
JS5 H832 C83 single 1.092 0.020
JS5 C15 C25 single 1.524 0.020
JS5 C55 C15 single 1.524 0.020
JS5 H15 C15 single 1.099 0.020
JS5 C25 N25 single 1.450 0.020
JS5 H251 C25 single 1.092 0.020
JS5 H252 C25 single 1.092 0.020
JS5 N25 C35 single 1.450 0.020
JS5 H25 N25 single 1.010 0.020
JS5 C35 C45 single 1.524 0.020
JS5 H351 C35 single 1.092 0.020
JS5 H352 C35 single 1.092 0.020
JS5 C45 C55 single 1.524 0.020
JS5 H451 C45 single 1.092 0.020
JS5 H452 C45 single 1.092 0.020
JS5 H551 C55 single 1.092 0.020
JS5 H552 C55 single 1.092 0.020
JS5 C14 C24 single 1.524 0.020
JS5 C14 O54 single 1.426 0.020
JS5 H14 C14 single 1.099 0.020
JS5 N24 C24 single 1.450 0.020
JS5 C24 C34 single 1.524 0.020
JS5 H24 C24 single 1.099 0.020
JS5 H241 N24 single 1.010 0.020
JS5 H242 N24 single 1.010 0.020
JS5 O34 C34 single 1.432 0.020
JS5 C34 C44 single 1.524 0.020
JS5 H34 C34 single 1.099 0.020
JS5 H4 O34 single 0.967 0.020
JS5 C44 O44 single 1.432 0.020
JS5 C54 C44 single 1.524 0.020
JS5 H44 C44 single 1.099 0.020
JS5 H5 O44 single 0.967 0.020
JS5 O54 C54 single 1.426 0.020
JS5 C64 C54 single 1.524 0.020
JS5 H54 C54 single 1.099 0.020
JS5 N64 C64 single 1.450 0.020
JS5 H11A C64 single 1.092 0.020
JS5 H12A C64 single 1.092 0.020
JS5 H641 N64 single 1.010 0.020
JS5 H642 N64 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
JS5 H5 O44 C44 109.470 3.000
JS5 O44 C44 H44 109.470 3.000
JS5 O44 C44 C34 109.470 3.000
JS5 O44 C44 C54 109.470 3.000
JS5 H44 C44 C34 108.340 3.000
JS5 H44 C44 C54 108.340 3.000
JS5 C34 C44 C54 111.000 3.000
JS5 C44 C34 H34 108.340 3.000
JS5 C44 C34 O34 109.470 3.000
JS5 C44 C34 C24 111.000 3.000
JS5 H34 C34 O34 109.470 3.000
JS5 H34 C34 C24 108.340 3.000
JS5 O34 C34 C24 109.470 3.000
JS5 C34 O34 H4 109.470 3.000
JS5 C34 C24 H24 108.340 3.000
JS5 C34 C24 N24 109.470 3.000
JS5 C34 C24 C14 111.000 3.000
JS5 H24 C24 N24 109.470 3.000
JS5 H24 C24 C14 108.340 3.000
JS5 N24 C24 C14 109.470 3.000
JS5 C24 N24 H242 120.000 3.000
JS5 C24 N24 H241 120.000 3.000
JS5 H242 N24 H241 120.000 3.000
JS5 C44 C54 H54 108.340 3.000
JS5 C44 C54 C64 111.000 3.000
JS5 C44 C54 O54 109.470 3.000
JS5 H54 C54 C64 108.340 3.000
JS5 H54 C54 O54 109.470 3.000
JS5 C64 C54 O54 109.470 3.000
JS5 C54 C64 H11A 109.470 3.000
JS5 C54 C64 H12A 109.470 3.000
JS5 C54 C64 N64 109.470 3.000
JS5 H11A C64 H12A 107.900 3.000
JS5 H11A C64 N64 109.470 3.000
JS5 H12A C64 N64 109.470 3.000
JS5 C64 N64 H642 120.000 3.000
JS5 C64 N64 H641 120.000 3.000
JS5 H642 N64 H641 120.000 3.000
JS5 C54 O54 C14 111.800 3.000
JS5 O54 C14 H14 109.470 3.000
JS5 O54 C14 O33 109.470 3.000
JS5 O54 C14 C24 109.470 3.000
JS5 H14 C14 O33 109.470 3.000
JS5 H14 C14 C24 108.340 3.000
JS5 O33 C14 C24 109.470 3.000
JS5 C14 O33 C33 111.800 3.000
JS5 O33 C33 H33 109.470 3.000
JS5 O33 C33 C43 109.470 3.000
JS5 O33 C33 C23 109.470 3.000
JS5 H33 C33 C43 108.340 3.000
JS5 H33 C33 C23 108.340 3.000
JS5 C43 C33 C23 111.000 3.000
JS5 C33 C43 H43 108.340 3.000
JS5 C33 C43 C53 111.000 3.000
JS5 C33 C43 O13 109.470 3.000
JS5 H43 C43 C53 108.340 3.000
JS5 H43 C43 O13 109.470 3.000
JS5 C53 C43 O13 109.470 3.000
JS5 C43 C53 H531 109.470 3.000
JS5 C43 C53 H532 109.470 3.000
JS5 C43 C53 O53 109.470 3.000
JS5 H531 C53 H532 107.900 3.000
JS5 H531 C53 O53 109.470 3.000
JS5 H532 C53 O53 109.470 3.000
JS5 C53 O53 H53 109.470 3.000
JS5 C43 O13 C13 111.800 3.000
JS5 C33 C23 H23 108.340 3.000
JS5 C33 C23 O23 109.470 3.000
JS5 C33 C23 C13 111.000 3.000
JS5 H23 C23 O23 109.470 3.000
JS5 H23 C23 C13 108.340 3.000
JS5 O23 C23 C13 109.470 3.000
JS5 C23 O23 C63 111.800 3.000
JS5 O23 C63 H631 109.470 3.000
JS5 O23 C63 H632 109.470 3.000
JS5 O23 C63 C73 109.470 3.000
JS5 H631 C63 H632 107.900 3.000
JS5 H631 C63 C73 109.470 3.000
JS5 H632 C63 C73 109.470 3.000
JS5 C63 C73 H731 109.470 3.000
JS5 C63 C73 H732 109.470 3.000
JS5 C63 C73 N73 112.000 3.000
JS5 H731 C73 H732 107.900 3.000
JS5 H731 C73 N73 109.470 3.000
JS5 H732 C73 N73 109.470 3.000
JS5 C73 N73 H73 118.500 3.000
JS5 C73 N73 C83 120.000 3.000
JS5 H73 N73 C83 118.500 3.000
JS5 N73 C83 H831 109.470 3.000
JS5 N73 C83 H832 109.470 3.000
JS5 N73 C83 C15 110.000 3.000
JS5 H831 C83 H832 107.900 3.000
JS5 H831 C83 C15 109.470 3.000
JS5 H832 C83 C15 109.470 3.000
JS5 C83 C15 H15 108.340 3.000
JS5 C83 C15 C55 109.470 3.000
JS5 C83 C15 C25 109.470 3.000
JS5 H15 C15 C55 108.340 3.000
JS5 H15 C15 C25 108.340 3.000
JS5 C55 C15 C25 109.470 3.000
JS5 C15 C55 H551 109.470 3.000
JS5 C15 C55 H552 109.470 3.000
JS5 C15 C55 C45 111.000 3.000
JS5 H551 C55 H552 107.900 3.000
JS5 H551 C55 C45 109.470 3.000
JS5 H552 C55 C45 109.470 3.000
JS5 C55 C45 H451 109.470 3.000
JS5 C55 C45 H452 109.470 3.000
JS5 C55 C45 C35 111.000 3.000
JS5 H451 C45 H452 107.900 3.000
JS5 H451 C45 C35 109.470 3.000
JS5 H452 C45 C35 109.470 3.000
JS5 C45 C35 H351 109.470 3.000
JS5 C45 C35 H352 109.470 3.000
JS5 C45 C35 N25 112.000 3.000
JS5 H351 C35 H352 107.900 3.000
JS5 H351 C35 N25 109.470 3.000
JS5 H352 C35 N25 109.470 3.000
JS5 C35 N25 H25 118.500 3.000
JS5 C35 N25 C25 120.000 3.000
JS5 H25 N25 C25 118.500 3.000
JS5 N25 C25 H252 109.470 3.000
JS5 N25 C25 H251 109.470 3.000
JS5 N25 C25 C15 110.000 3.000
JS5 H252 C25 H251 107.900 3.000
JS5 H252 C25 C15 109.470 3.000
JS5 H251 C25 C15 109.470 3.000
JS5 C23 C13 H13 108.340 3.000
JS5 C23 C13 O52 109.470 3.000
JS5 C23 C13 O13 109.470 3.000
JS5 H13 C13 O52 109.470 3.000
JS5 H13 C13 O13 109.470 3.000
JS5 O52 C13 O13 109.470 3.000
JS5 C13 O52 C52 111.800 3.000
JS5 O52 C52 H52 109.470 3.000
JS5 O52 C52 C62 109.470 3.000
JS5 O52 C52 C42 109.470 3.000
JS5 H52 C52 C62 108.340 3.000
JS5 H52 C52 C42 108.340 3.000
JS5 C62 C52 C42 111.000 3.000
JS5 C52 C62 H62 108.340 3.000
JS5 C52 C62 O62 109.470 3.000
JS5 C52 C62 C12 111.000 3.000
JS5 H62 C62 O62 109.470 3.000
JS5 H62 C62 C12 108.340 3.000
JS5 O62 C62 C12 109.470 3.000
JS5 C62 O62 H1 109.470 3.000
JS5 C62 C12 H12 108.340 3.000
JS5 C62 C12 N12 109.470 3.000
JS5 C62 C12 C22 111.000 3.000
JS5 H12 C12 N12 109.470 3.000
JS5 H12 C12 C22 108.340 3.000
JS5 N12 C12 C22 109.470 3.000
JS5 C12 N12 H122 120.000 3.000
JS5 C12 N12 H121 120.000 3.000
JS5 H122 N12 H121 120.000 3.000
JS5 C52 C42 H42 108.340 3.000
JS5 C52 C42 C32 111.000 3.000
JS5 C52 C42 O11 109.470 3.000
JS5 H42 C42 C32 108.340 3.000
JS5 H42 C42 O11 109.470 3.000
JS5 C32 C42 O11 109.470 3.000
JS5 C42 C32 H32 108.340 3.000
JS5 C42 C32 N32 109.470 3.000
JS5 C42 C32 C22 111.000 3.000
JS5 H32 C32 N32 109.470 3.000
JS5 H32 C32 C22 108.340 3.000
JS5 N32 C32 C22 109.470 3.000
JS5 C32 N32 H322 120.000 3.000
JS5 C32 N32 H321 120.000 3.000
JS5 H322 N32 H321 120.000 3.000
JS5 C32 C22 H222 109.470 3.000
JS5 C32 C22 H221 109.470 3.000
JS5 C32 C22 C12 111.000 3.000
JS5 H222 C22 H221 107.900 3.000
JS5 H222 C22 C12 109.470 3.000
JS5 H221 C22 C12 109.470 3.000
JS5 C42 O11 C11 111.800 3.000
JS5 O11 C11 H11 109.470 3.000
JS5 O11 C11 O51 109.470 3.000
JS5 O11 C11 C21 109.470 3.000
JS5 H11 C11 O51 109.470 3.000
JS5 H11 C11 C21 108.340 3.000
JS5 O51 C11 C21 109.470 3.000
JS5 C11 O51 C51 111.800 3.000
JS5 O51 C51 H51 109.470 3.000
JS5 O51 C51 C61 109.470 3.000
JS5 O51 C51 C41 109.470 3.000
JS5 H51 C51 C61 108.340 3.000
JS5 H51 C51 C41 108.340 3.000
JS5 C61 C51 C41 111.000 3.000
JS5 C51 C61 H611 109.470 3.000
JS5 C51 C61 H612 109.470 3.000
JS5 C51 C61 O61 109.470 3.000
JS5 H611 C61 H612 107.900 3.000
JS5 H611 C61 O61 109.470 3.000
JS5 H612 C61 O61 109.470 3.000
JS5 C61 O61 H61 109.470 3.000
JS5 C51 C41 H41 108.340 3.000
JS5 C51 C41 O41 109.470 3.000
JS5 C51 C41 C31 111.000 3.000
JS5 H41 C41 O41 109.470 3.000
JS5 H41 C41 C31 108.340 3.000
JS5 O41 C41 C31 109.470 3.000
JS5 C41 O41 H2 109.470 3.000
JS5 C41 C31 H31 108.340 3.000
JS5 C41 C31 O31 109.470 3.000
JS5 C41 C31 C21 111.000 3.000
JS5 H31 C31 O31 109.470 3.000
JS5 H31 C31 C21 108.340 3.000
JS5 O31 C31 C21 109.470 3.000
JS5 C31 O31 H3 109.470 3.000
JS5 C31 C21 H21 108.340 3.000
JS5 C31 C21 N21 109.470 3.000
JS5 C31 C21 C11 111.000 3.000
JS5 H21 C21 N21 109.470 3.000
JS5 H21 C21 C11 108.340 3.000
JS5 N21 C21 C11 109.470 3.000
JS5 C21 N21 H212 120.000 3.000
JS5 C21 N21 H211 120.000 3.000
JS5 H212 N21 H211 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
JS5 var_1 H5 O44 C44 C54 179.643 20.000 1
JS5 var_2 O44 C44 C34 C24 60.000 20.000 3
JS5 var_3 C44 C34 O34 H4 60.806 20.000 1
JS5 var_4 C44 C34 C24 N24 -60.000 20.000 3
JS5 var_5 C34 C24 N24 H241 179.558 20.000 1
JS5 var_6 O44 C44 C54 O54 -60.000 20.000 3
JS5 var_7 C44 C54 C64 N64 178.213 20.000 3
JS5 var_8 C54 C64 N64 H641 68.380 20.000 1
JS5 var_9 C44 C54 O54 C14 -60.000 20.000 1
JS5 var_10 C54 O54 C14 O33 180.000 20.000 1
JS5 var_11 O54 C14 C24 C34 -60.000 20.000 3
JS5 var_12 O54 C14 O33 C33 75.404 20.000 1
JS5 var_13 C14 O33 C33 C23 149.015 20.000 1
JS5 var_14 O33 C33 C43 O13 -120.000 20.000 3
JS5 var_15 C33 C43 C53 O53 -173.902 20.000 3
JS5 var_16 C43 C53 O53 H53 -179.990 20.000 1
JS5 var_17 C33 C43 O13 C13 30.000 20.000 1
JS5 var_18 O33 C33 C23 C13 90.000 20.000 3
JS5 var_19 C33 C23 O23 C63 -156.015 20.000 1
JS5 var_20 C23 O23 C63 C73 179.983 20.000 1
JS5 var_21 O23 C63 C73 N73 65.009 20.000 3
JS5 var_22 C63 C73 N73 C83 179.996 20.000 3
JS5 var_23 C73 N73 C83 C15 179.987 20.000 3
JS5 var_24 N73 C83 C15 C55 -175.103 20.000 3
JS5 var_25 C83 C15 C25 N25 180.000 20.000 3
JS5 var_26 C83 C15 C55 C45 180.000 20.000 3
JS5 var_27 C15 C55 C45 C35 60.000 20.000 3
JS5 var_28 C55 C45 C35 N25 -60.000 20.000 3
JS5 var_29 C45 C35 N25 C25 60.000 20.000 3
JS5 var_30 C35 N25 C25 C15 -60.000 20.000 3
JS5 var_31 C33 C23 C13 O52 150.000 20.000 3
JS5 var_32 C23 C13 O13 C43 -30.000 20.000 1
JS5 var_33 C23 C13 O52 C52 179.383 20.000 1
JS5 var_34 C13 O52 C52 C42 149.975 20.000 1
JS5 var_35 O52 C52 C62 C12 180.000 20.000 3
JS5 var_36 C52 C62 O62 H1 -179.962 20.000 1
JS5 var_37 C52 C62 C12 N12 180.000 20.000 3
JS5 var_38 C62 C12 C22 C32 -60.000 20.000 3
JS5 var_39 C62 C12 N12 H121 179.988 20.000 1
JS5 var_40 O52 C52 C42 O11 -60.000 20.000 3
JS5 var_41 C52 C42 C32 C22 -60.000 20.000 3
JS5 var_42 C42 C32 N32 H321 172.598 20.000 1
JS5 var_43 C42 C32 C22 C12 60.000 20.000 3
JS5 var_44 C52 C42 O11 C11 91.436 20.000 1
JS5 var_45 C42 O11 C11 O51 73.546 20.000 1
JS5 var_46 O11 C11 C21 C31 -60.000 20.000 3
JS5 var_47 O11 C11 O51 C51 60.000 20.000 1
JS5 var_48 C11 O51 C51 C41 60.000 20.000 1
JS5 var_49 O51 C51 C61 O61 65.204 20.000 3
JS5 var_50 C51 C61 O61 H61 -179.982 20.000 1
JS5 var_51 O51 C51 C41 C31 -60.000 20.000 3
JS5 var_52 C51 C41 O41 H2 -60.000 20.000 1
JS5 var_53 C51 C41 C31 C21 60.000 20.000 3
JS5 var_54 C41 C31 O31 H3 60.042 20.000 1
JS5 var_55 C41 C31 C21 N21 180.000 20.000 3
JS5 var_56 C31 C21 N21 H211 -179.982 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
JS5 chir_01 C11 O11 C21 O51 positiv
JS5 chir_02 C21 C11 N21 C31 positiv
JS5 chir_03 C31 C21 O31 C41 negativ
JS5 chir_04 C41 C31 O41 C51 positiv
JS5 chir_05 C51 C41 O51 C61 positiv
JS5 chir_06 C12 N12 C22 C62 positiv
JS5 chir_07 C32 C22 N32 C42 positiv
JS5 chir_08 C42 O11 C32 C52 positiv
JS5 chir_09 C52 C42 O52 C62 positiv
JS5 chir_10 C62 C12 C52 O62 negativ
JS5 chir_11 C13 O52 O13 C23 positiv
JS5 chir_12 C23 C13 O23 C33 positiv
JS5 chir_13 C33 C23 O33 C43 positiv
JS5 chir_14 C43 O13 C33 C53 negativ
JS5 chir_15 C15 C83 C25 C55 negativ
JS5 chir_16 C14 O33 C24 O54 positiv
JS5 chir_17 C24 C14 N24 C34 positiv
JS5 chir_18 C34 C24 O34 C44 negativ
JS5 chir_19 C44 C34 O44 C54 positiv
JS5 chir_20 C54 C44 O54 C64 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
JS5 plan-1 N21 0.020
JS5 plan-1 C21 0.020
JS5 plan-1 H211 0.020
JS5 plan-1 H212 0.020
JS5 plan-2 N12 0.020
JS5 plan-2 C12 0.020
JS5 plan-2 H121 0.020
JS5 plan-2 H122 0.020
JS5 plan-3 N32 0.020
JS5 plan-3 C32 0.020
JS5 plan-3 H321 0.020
JS5 plan-3 H322 0.020
JS5 plan-4 N73 0.020
JS5 plan-4 C73 0.020
JS5 plan-4 C83 0.020
JS5 plan-4 H73 0.020
JS5 plan-5 N25 0.020
JS5 plan-5 C25 0.020
JS5 plan-5 C35 0.020
JS5 plan-5 H25 0.020
JS5 plan-6 N24 0.020
JS5 plan-6 C24 0.020
JS5 plan-6 H241 0.020
JS5 plan-6 H242 0.020
JS5 plan-7 N64 0.020
JS5 plan-7 C64 0.020
JS5 plan-7 H641 0.020
JS5 plan-7 H642 0.020
# ------------------------------------------------------
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