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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
RPT RPT 'RIFAPENTINE ' non-polymer 127 63 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RPT
#
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
RPT O11 O O 0.000 0.000 0.000 0.000
RPT C15 C C 0.000 -0.039 -0.852 -0.844
RPT N1 N NH1 0.000 1.013 -1.439 -1.462
RPT HN1 H H 0.000 0.743 -2.072 -2.202
RPT C2 C CR6 0.000 2.441 -1.346 -1.278
RPT C16 C C 0.000 -1.370 -1.405 -1.336
RPT C30 C CH3 0.000 -2.028 -2.292 -0.332
RPT H303 H H 0.000 -1.393 -3.112 -0.118
RPT H302 H H 0.000 -2.210 -1.744 0.555
RPT H301 H H 0.000 -2.944 -2.647 -0.724
RPT C17 C C1 0.000 -1.949 -1.152 -2.570
RPT H17 H H 0.000 -2.902 -1.631 -2.719
RPT C18 C C1 0.000 -1.488 -0.341 -3.717
RPT H18 H H 0.000 -1.405 0.727 -3.597
RPT C19 C C1 0.000 -1.170 -0.880 -4.891
RPT H19 H H 0.000 -1.274 -1.950 -4.957
RPT C20 C CH1 0.000 -0.687 -0.193 -6.138
RPT H20 H H 0.000 -1.162 0.797 -6.196
RPT C31 C CH3 0.000 -1.269 -1.089 -7.283
RPT H313 H H 0.000 -0.893 -2.079 -7.195
RPT H312 H H 0.000 -2.329 -1.115 -7.220
RPT H311 H H 0.000 -0.989 -0.696 -8.229
RPT C21 C CH1 0.000 0.890 0.005 -6.147
RPT H21 H H 0.000 1.306 -0.824 -5.558
RPT O10 O OH1 0.000 1.112 1.194 -5.377
RPT H10 H H 0.000 2.060 1.380 -5.337
RPT C22 C CH1 0.000 1.715 0.043 -7.501
RPT H22 H H 0.000 1.547 -0.917 -8.009
RPT C32 C CH3 0.000 1.221 1.177 -8.479
RPT H323 H H 0.000 0.199 1.023 -8.730
RPT H322 H H 0.000 1.321 2.128 -8.016
RPT H321 H H 0.000 1.799 1.166 -9.372
RPT C23 C CH1 0.000 3.255 0.216 -7.347
RPT H23 H H 0.000 3.664 0.240 -8.367
RPT O9 O OH1 0.000 3.549 1.507 -6.764
RPT HO9 H H 0.000 4.507 1.612 -6.670
RPT C24 C CH1 0.000 4.128 -0.825 -6.549
RPT H24 H H 0.000 3.781 -0.820 -5.507
RPT C33 C CH3 0.000 3.974 -2.279 -7.090
RPT H333 H H 0.000 2.961 -2.586 -7.015
RPT H332 H H 0.000 4.275 -2.320 -8.107
RPT H331 H H 0.000 4.580 -2.941 -6.522
RPT C25 C CH1 0.000 5.681 -0.357 -6.549
RPT H25 H H 0.000 5.644 0.732 -6.695
RPT O7 O O2 -0.500 6.423 -0.894 -7.798
RPT C35 C C 0.000 6.740 -0.232 -8.811
RPT O8 O O -0.500 6.460 0.978 -8.956
RPT C36 C CH3 0.000 7.462 -1.049 -9.787
RPT H363 H H 0.000 8.344 -1.420 -9.340
RPT H362 H H 0.000 6.846 -1.851 -10.088
RPT H361 H H 0.000 7.708 -0.450 -10.622
RPT C26 C CH1 0.000 6.493 -0.554 -5.220
RPT H26 H H 0.000 6.435 -1.613 -4.932
RPT C34 C CH3 0.000 5.773 0.269 -4.166
RPT H343 H H 0.000 5.762 1.286 -4.461
RPT H342 H H 0.000 4.780 -0.081 -4.064
RPT H341 H H 0.000 6.279 0.174 -3.240
RPT C27 C CH1 0.000 8.028 -0.139 -5.308
RPT H27 H H 0.000 8.499 -0.751 -6.090
RPT O6 O O2 0.000 8.021 1.335 -5.794
RPT C37 C CH3 0.000 9.206 2.148 -5.433
RPT H373 H H 0.000 9.309 2.196 -4.375
RPT H372 H H 0.000 10.087 1.715 -5.843
RPT H371 H H 0.000 9.103 3.137 -5.812
RPT C28 C C1 0.000 8.851 -0.344 -3.964
RPT H28 H H 0.000 9.117 0.545 -3.417
RPT C29 C C1 0.000 9.252 -1.531 -3.437
RPT H29 H H 0.000 9.027 -2.434 -3.979
RPT O5 O O2 0.000 10.015 -1.647 -2.099
RPT C12 C CT 0.000 9.258 -1.692 -0.714
RPT O3 O O2 0.000 8.932 -0.315 -0.281
RPT C6 C CR6 0.000 7.567 -0.180 -0.268
RPT C13 C CH3 0.000 10.173 -2.360 0.286
RPT H133 H H 0.000 9.712 -2.358 1.238
RPT H132 H H 0.000 10.356 -3.356 -0.019
RPT H131 H H 0.000 11.087 -1.829 0.333
RPT C11 C C 0.000 7.918 -2.371 -0.861
RPT O4 O O 0.000 7.886 -3.600 -1.148
RPT C5 C CR6 0.000 6.907 -1.417 -0.692
RPT C10 C CR66 0.000 5.391 -1.447 -0.889
RPT C9 C CR66 0.000 4.636 -0.155 -0.547
RPT C8 C CR6 0.000 5.419 1.094 0.006
RPT O2 O OH1 0.000 4.779 2.141 0.361
RPT HO2 H H 0.000 3.842 1.982 0.224
RPT C7 C CR6 0.000 6.941 1.043 0.110
RPT C14 C CH3 0.000 7.688 2.259 0.588
RPT H143 H H 0.000 8.233 2.017 1.463
RPT H142 H H 0.000 8.357 2.581 -0.167
RPT H141 H H 0.000 6.999 3.034 0.804
RPT C1 C CR6 0.000 3.141 -0.098 -0.774
RPT O1 O OH1 0.000 2.465 1.032 -0.569
RPT HO1 H H 0.000 3.072 1.710 -0.251
RPT C4 C CR6 0.000 4.664 -2.587 -1.412
RPT O12 O OH1 0.000 5.284 -3.788 -1.759
RPT H12 H H 0.000 6.233 -3.738 -1.568
RPT C3 C CR6 0.000 3.221 -2.545 -1.658
RPT C43 C C1 0.000 2.658 -3.744 -2.380
RPT H43 H H 0.000 3.332 -4.542 -2.641
RPT N2 N N 0.000 1.420 -3.866 -2.700
RPT N3 N NT 0.000 0.958 -5.024 -3.410
RPT C40 C CH2 0.000 1.248 -6.438 -2.879
RPT H402 H H 0.000 0.689 -6.605 -1.956
RPT H401 H H 0.000 2.316 -6.544 -2.681
RPT C41 C CH2 0.000 -0.495 -4.741 -3.697
RPT H411 H H 0.000 -0.610 -3.716 -4.055
RPT H412 H H 0.000 -1.086 -4.877 -2.789
RPT C42 C CH2 0.000 -0.979 -5.715 -4.774
RPT H421 H H 0.000 -0.447 -5.505 -5.704
RPT H422 H H 0.000 -2.050 -5.567 -4.927
RPT N4 N NT 0.000 -0.707 -7.221 -4.334
RPT C39 C CH2 0.000 0.816 -7.466 -3.933
RPT H392 H H 0.000 1.444 -7.364 -4.821
RPT H391 H H 0.000 0.924 -8.473 -3.526
RPT C38 C CH1 0.000 -1.327 -8.303 -5.330
RPT H38 H H 0.000 -2.349 -8.490 -4.972
RPT C45 C CH2 0.000 -1.467 -7.915 -6.829
RPT H451 H H 0.000 -0.654 -7.264 -7.157
RPT H452 H H 0.000 -2.425 -7.431 -7.035
RPT C47 C CH2 0.000 -1.392 -9.268 -7.595
RPT H471 H H 0.000 -0.466 -9.361 -8.166
RPT H472 H H 0.000 -2.245 -9.405 -8.262
RPT C46 C CH2 0.000 -1.425 -10.329 -6.500
RPT H461 H H 0.000 -0.932 -11.258 -6.795
RPT H462 H H 0.000 -2.436 -10.550 -6.154
RPT C44 C CH2 0.000 -0.646 -9.677 -5.394
RPT H442 H H 0.000 0.413 -9.549 -5.624
RPT H441 H H 0.000 -0.751 -10.181 -4.432
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
RPT O11 n/a C15 START
RPT C15 O11 C16 .
RPT N1 C15 C2 .
RPT HN1 N1 . .
RPT C2 N1 . .
RPT C16 C15 C17 .
RPT C30 C16 H301 .
RPT H303 C30 . .
RPT H302 C30 . .
RPT H301 C30 . .
RPT C17 C16 C18 .
RPT H17 C17 . .
RPT C18 C17 C19 .
RPT H18 C18 . .
RPT C19 C18 C20 .
RPT H19 C19 . .
RPT C20 C19 C21 .
RPT H20 C20 . .
RPT C31 C20 H311 .
RPT H313 C31 . .
RPT H312 C31 . .
RPT H311 C31 . .
RPT C21 C20 C22 .
RPT H21 C21 . .
RPT O10 C21 H10 .
RPT H10 O10 . .
RPT C22 C21 C23 .
RPT H22 C22 . .
RPT C32 C22 H321 .
RPT H323 C32 . .
RPT H322 C32 . .
RPT H321 C32 . .
RPT C23 C22 C24 .
RPT H23 C23 . .
RPT O9 C23 HO9 .
RPT HO9 O9 . .
RPT C24 C23 C25 .
RPT H24 C24 . .
RPT C33 C24 H331 .
RPT H333 C33 . .
RPT H332 C33 . .
RPT H331 C33 . .
RPT C25 C24 C26 .
RPT H25 C25 . .
RPT O7 C25 C35 .
RPT C35 O7 C36 .
RPT O8 C35 . .
RPT C36 C35 H361 .
RPT H363 C36 . .
RPT H362 C36 . .
RPT H361 C36 . .
RPT C26 C25 C27 .
RPT H26 C26 . .
RPT C34 C26 H341 .
RPT H343 C34 . .
RPT H342 C34 . .
RPT H341 C34 . .
RPT C27 C26 C28 .
RPT H27 C27 . .
RPT O6 C27 C37 .
RPT C37 O6 H371 .
RPT H373 C37 . .
RPT H372 C37 . .
RPT H371 C37 . .
RPT C28 C27 C29 .
RPT H28 C28 . .
RPT C29 C28 O5 .
RPT H29 C29 . .
RPT O5 C29 C12 .
RPT C12 O5 C11 .
RPT O3 C12 C6 .
RPT C6 O3 . .
RPT C13 C12 H131 .
RPT H133 C13 . .
RPT H132 C13 . .
RPT H131 C13 . .
RPT C11 C12 C5 .
RPT O4 C11 . .
RPT C5 C11 C10 .
RPT C10 C5 C4 .
RPT C9 C10 C1 .
RPT C8 C9 C7 .
RPT O2 C8 HO2 .
RPT HO2 O2 . .
RPT C7 C8 C14 .
RPT C14 C7 H141 .
RPT H143 C14 . .
RPT H142 C14 . .
RPT H141 C14 . .
RPT C1 C9 O1 .
RPT O1 C1 HO1 .
RPT HO1 O1 . .
RPT C4 C10 C3 .
RPT O12 C4 H12 .
RPT H12 O12 . .
RPT C3 C4 C43 .
RPT C43 C3 N2 .
RPT H43 C43 . .
RPT N2 C43 N3 .
RPT N3 N2 C41 .
RPT C40 N3 H401 .
RPT H402 C40 . .
RPT H401 C40 . .
RPT C41 N3 C42 .
RPT H411 C41 . .
RPT H412 C41 . .
RPT C42 C41 N4 .
RPT H421 C42 . .
RPT H422 C42 . .
RPT N4 C42 C38 .
RPT C39 N4 H391 .
RPT H392 C39 . .
RPT H391 C39 . .
RPT C38 N4 C45 .
RPT H38 C38 . .
RPT C45 C38 C47 .
RPT H451 C45 . .
RPT H452 C45 . .
RPT C47 C45 C46 .
RPT H471 C47 . .
RPT H472 C47 . .
RPT C46 C47 C44 .
RPT H461 C46 . .
RPT H462 C46 . .
RPT C44 C46 H441 .
RPT H442 C44 . .
RPT H441 C44 . END
RPT C1 C2 . ADD
RPT C2 C3 . ADD
RPT C5 C6 . ADD
RPT C6 C7 . ADD
RPT C38 C44 . ADD
RPT C39 C40 . 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
RPT C1 C2 double 1.487 0.020
RPT C1 C9 single 1.490 0.020
RPT O1 C1 single 1.362 0.020
RPT C2 C3 single 1.487 0.020
RPT C2 N1 single 1.350 0.020
RPT C3 C4 double 1.487 0.020
RPT C43 C3 single 1.480 0.020
RPT C4 C10 single 1.490 0.020
RPT O12 C4 single 1.362 0.020
RPT C5 C6 double 1.487 0.020
RPT C10 C5 single 1.490 0.020
RPT C5 C11 single 1.500 0.020
RPT C6 C7 single 1.487 0.020
RPT C6 O3 single 1.370 0.020
RPT C7 C8 double 1.487 0.020
RPT C14 C7 single 1.506 0.020
RPT C8 C9 single 1.490 0.020
RPT O2 C8 single 1.362 0.020
RPT C9 C10 double 1.490 0.020
RPT C11 C12 single 1.507 0.020
RPT O4 C11 double 1.220 0.020
RPT C13 C12 single 1.524 0.020
RPT O3 C12 single 1.426 0.020
RPT C12 O5 single 1.426 0.020
RPT H131 C13 single 1.059 0.020
RPT H132 C13 single 1.059 0.020
RPT H133 C13 single 1.059 0.020
RPT H141 C14 single 1.059 0.020
RPT H142 C14 single 1.059 0.020
RPT H143 C14 single 1.059 0.020
RPT C16 C15 single 1.460 0.020
RPT N1 C15 single 1.330 0.020
RPT C15 O11 double 1.220 0.020
RPT C17 C16 double 1.340 0.020
RPT C30 C16 single 1.500 0.020
RPT C18 C17 single 1.460 0.020
RPT H17 C17 single 1.077 0.020
RPT C19 C18 double 1.330 0.020
RPT H18 C18 single 1.077 0.020
RPT C20 C19 single 1.510 0.020
RPT H19 C19 single 1.077 0.020
RPT C21 C20 single 1.524 0.020
RPT C31 C20 single 1.524 0.020
RPT H20 C20 single 1.099 0.020
RPT C22 C21 single 1.524 0.020
RPT O10 C21 single 1.432 0.020
RPT H21 C21 single 1.099 0.020
RPT C23 C22 single 1.524 0.020
RPT C32 C22 single 1.524 0.020
RPT H22 C22 single 1.099 0.020
RPT C24 C23 single 1.524 0.020
RPT O9 C23 single 1.432 0.020
RPT H23 C23 single 1.099 0.020
RPT C25 C24 single 1.524 0.020
RPT C33 C24 single 1.524 0.020
RPT H24 C24 single 1.099 0.020
RPT C26 C25 single 1.524 0.020
RPT O7 C25 single 1.426 0.020
RPT H25 C25 single 1.099 0.020
RPT C27 C26 single 1.524 0.020
RPT C34 C26 single 1.524 0.020
RPT H26 C26 single 1.099 0.020
RPT C28 C27 single 1.510 0.020
RPT O6 C27 single 1.426 0.020
RPT H27 C27 single 1.099 0.020
RPT C29 C28 double 1.330 0.020
RPT H28 C28 single 1.077 0.020
RPT O5 C29 single 1.454 0.020
RPT H29 C29 single 1.077 0.020
RPT H301 C30 single 1.059 0.020
RPT H302 C30 single 1.059 0.020
RPT H303 C30 single 1.059 0.020
RPT H311 C31 single 1.059 0.020
RPT H312 C31 single 1.059 0.020
RPT H313 C31 single 1.059 0.020
RPT H321 C32 single 1.059 0.020
RPT H322 C32 single 1.059 0.020
RPT H323 C32 single 1.059 0.020
RPT H331 C33 single 1.059 0.020
RPT H332 C33 single 1.059 0.020
RPT H333 C33 single 1.059 0.020
RPT H341 C34 single 1.059 0.020
RPT H342 C34 single 1.059 0.020
RPT H343 C34 single 1.059 0.020
RPT C36 C35 single 1.500 0.020
RPT C35 O7 deloc 1.454 0.020
RPT O8 C35 deloc 1.220 0.020
RPT H361 C36 single 1.059 0.020
RPT H362 C36 single 1.059 0.020
RPT H363 C36 single 1.059 0.020
RPT C37 O6 single 1.426 0.020
RPT H371 C37 single 1.059 0.020
RPT H372 C37 single 1.059 0.020
RPT H373 C37 single 1.059 0.020
RPT C38 C44 single 1.524 0.020
RPT C45 C38 single 1.524 0.020
RPT C38 N4 single 1.469 0.020
RPT H38 C38 single 1.099 0.020
RPT C39 C40 single 1.524 0.020
RPT C39 N4 single 1.469 0.020
RPT H391 C39 single 1.092 0.020
RPT H392 C39 single 1.092 0.020
RPT C40 N3 single 1.469 0.020
RPT H401 C40 single 1.092 0.020
RPT H402 C40 single 1.092 0.020
RPT C42 C41 single 1.524 0.020
RPT C41 N3 single 1.469 0.020
RPT H411 C41 single 1.092 0.020
RPT H412 C41 single 1.092 0.020
RPT N4 C42 single 1.469 0.020
RPT H421 C42 single 1.092 0.020
RPT H422 C42 single 1.092 0.020
RPT N2 C43 double 1.260 0.020
RPT H43 C43 single 1.077 0.020
RPT C44 C46 single 1.524 0.020
RPT H441 C44 single 1.092 0.020
RPT H442 C44 single 1.092 0.020
RPT C47 C45 single 1.524 0.020
RPT H451 C45 single 1.092 0.020
RPT H452 C45 single 1.092 0.020
RPT C46 C47 single 1.524 0.020
RPT H461 C46 single 1.092 0.020
RPT H462 C46 single 1.092 0.020
RPT H471 C47 single 1.092 0.020
RPT H472 C47 single 1.092 0.020
RPT HN1 N1 single 1.010 0.020
RPT N3 N2 single 1.330 0.020
RPT HO1 O1 single 0.967 0.020
RPT HO2 O2 single 0.967 0.020
RPT HO9 O9 single 0.967 0.020
RPT H10 O10 single 0.967 0.020
RPT H12 O12 single 0.967 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
RPT O11 C15 N1 123.000 3.000
RPT O11 C15 C16 120.500 3.000
RPT N1 C15 C16 120.000 3.000
RPT C15 N1 HN1 120.000 3.000
RPT C15 N1 C2 120.000 3.000
RPT HN1 N1 C2 120.000 3.000
RPT N1 C2 C1 120.000 3.000
RPT N1 C2 C3 120.000 3.000
RPT C1 C2 C3 120.000 3.000
RPT C15 C16 C30 120.000 3.000
RPT C15 C16 C17 120.000 3.000
RPT C30 C16 C17 120.000 3.000
RPT C16 C30 H303 109.470 3.000
RPT C16 C30 H302 109.470 3.000
RPT C16 C30 H301 109.470 3.000
RPT H303 C30 H302 109.470 3.000
RPT H303 C30 H301 109.470 3.000
RPT H302 C30 H301 109.470 3.000
RPT C16 C17 H17 120.000 3.000
RPT C16 C17 C18 120.000 3.000
RPT H17 C17 C18 120.000 3.000
RPT C17 C18 H18 120.000 3.000
RPT C17 C18 C19 120.000 3.000
RPT H18 C18 C19 120.000 3.000
RPT C18 C19 H19 120.000 3.000
RPT C18 C19 C20 120.000 3.000
RPT H19 C19 C20 120.000 3.000
RPT C19 C20 H20 108.810 3.000
RPT C19 C20 C31 109.470 3.000
RPT C19 C20 C21 109.470 3.000
RPT H20 C20 C31 108.340 3.000
RPT H20 C20 C21 108.340 3.000
RPT C31 C20 C21 111.000 3.000
RPT C20 C31 H313 109.470 3.000
RPT C20 C31 H312 109.470 3.000
RPT C20 C31 H311 109.470 3.000
RPT H313 C31 H312 109.470 3.000
RPT H313 C31 H311 109.470 3.000
RPT H312 C31 H311 109.470 3.000
RPT C20 C21 H21 108.340 3.000
RPT C20 C21 O10 109.470 3.000
RPT C20 C21 C22 111.000 3.000
RPT H21 C21 O10 109.470 3.000
RPT H21 C21 C22 108.340 3.000
RPT O10 C21 C22 109.470 3.000
RPT C21 O10 H10 109.470 3.000
RPT C21 C22 H22 108.340 3.000
RPT C21 C22 C32 111.000 3.000
RPT C21 C22 C23 111.000 3.000
RPT H22 C22 C32 108.340 3.000
RPT H22 C22 C23 108.340 3.000
RPT C32 C22 C23 111.000 3.000
RPT C22 C32 H323 109.470 3.000
RPT C22 C32 H322 109.470 3.000
RPT C22 C32 H321 109.470 3.000
RPT H323 C32 H322 109.470 3.000
RPT H323 C32 H321 109.470 3.000
RPT H322 C32 H321 109.470 3.000
RPT C22 C23 H23 108.340 3.000
RPT C22 C23 O9 109.470 3.000
RPT C22 C23 C24 111.000 3.000
RPT H23 C23 O9 109.470 3.000
RPT H23 C23 C24 108.340 3.000
RPT O9 C23 C24 109.470 3.000
RPT C23 O9 HO9 109.470 3.000
RPT C23 C24 H24 108.340 3.000
RPT C23 C24 C33 111.000 3.000
RPT C23 C24 C25 111.000 3.000
RPT H24 C24 C33 108.340 3.000
RPT H24 C24 C25 108.340 3.000
RPT C33 C24 C25 111.000 3.000
RPT C24 C33 H333 109.470 3.000
RPT C24 C33 H332 109.470 3.000
RPT C24 C33 H331 109.470 3.000
RPT H333 C33 H332 109.470 3.000
RPT H333 C33 H331 109.470 3.000
RPT H332 C33 H331 109.470 3.000
RPT C24 C25 H25 108.340 3.000
RPT C24 C25 O7 109.470 3.000
RPT C24 C25 C26 111.000 3.000
RPT H25 C25 O7 109.470 3.000
RPT H25 C25 C26 108.340 3.000
RPT O7 C25 C26 109.470 3.000
RPT C25 O7 C35 111.800 3.000
RPT O7 C35 O8 119.000 3.000
RPT O7 C35 C36 120.000 3.000
RPT O8 C35 C36 123.000 3.000
RPT C35 C36 H363 109.470 3.000
RPT C35 C36 H362 109.470 3.000
RPT C35 C36 H361 109.470 3.000
RPT H363 C36 H362 109.470 3.000
RPT H363 C36 H361 109.470 3.000
RPT H362 C36 H361 109.470 3.000
RPT C25 C26 H26 108.340 3.000
RPT C25 C26 C34 111.000 3.000
RPT C25 C26 C27 111.000 3.000
RPT H26 C26 C34 108.340 3.000
RPT H26 C26 C27 108.340 3.000
RPT C34 C26 C27 111.000 3.000
RPT C26 C34 H343 109.470 3.000
RPT C26 C34 H342 109.470 3.000
RPT C26 C34 H341 109.470 3.000
RPT H343 C34 H342 109.470 3.000
RPT H343 C34 H341 109.470 3.000
RPT H342 C34 H341 109.470 3.000
RPT C26 C27 H27 108.340 3.000
RPT C26 C27 O6 109.470 3.000
RPT C26 C27 C28 109.470 3.000
RPT H27 C27 O6 109.470 3.000
RPT H27 C27 C28 108.810 3.000
RPT O6 C27 C28 109.500 3.000
RPT C27 O6 C37 111.800 3.000
RPT O6 C37 H373 109.470 3.000
RPT O6 C37 H372 109.470 3.000
RPT O6 C37 H371 109.470 3.000
RPT H373 C37 H372 109.470 3.000
RPT H373 C37 H371 109.470 3.000
RPT H372 C37 H371 109.470 3.000
RPT C27 C28 H28 120.000 3.000
RPT C27 C28 C29 120.000 3.000
RPT H28 C28 C29 120.000 3.000
RPT C28 C29 H29 120.000 3.000
RPT C28 C29 O5 120.000 3.000
RPT H29 C29 O5 120.000 3.000
RPT C29 O5 C12 120.000 3.000
RPT O5 C12 O3 109.500 3.000
RPT O5 C12 C13 109.470 3.000
RPT O5 C12 C11 109.470 3.000
RPT O3 C12 C13 109.470 3.000
RPT O3 C12 C11 109.470 3.000
RPT C13 C12 C11 109.470 3.000
RPT C12 O3 C6 120.000 3.000
RPT O3 C6 C5 120.000 3.000
RPT O3 C6 C7 120.000 3.000
RPT C5 C6 C7 120.000 3.000
RPT C12 C13 H133 109.470 3.000
RPT C12 C13 H132 109.470 3.000
RPT C12 C13 H131 109.470 3.000
RPT H133 C13 H132 109.470 3.000
RPT H133 C13 H131 109.470 3.000
RPT H132 C13 H131 109.470 3.000
RPT C12 C11 O4 120.500 3.000
RPT C12 C11 C5 120.000 3.000
RPT O4 C11 C5 120.500 3.000
RPT C11 C5 C10 120.000 3.000
RPT C11 C5 C6 120.000 3.000
RPT C10 C5 C6 120.000 3.000
RPT C5 C10 C9 120.000 3.000
RPT C5 C10 C4 120.000 3.000
RPT C9 C10 C4 120.000 3.000
RPT C10 C9 C8 120.000 3.000
RPT C10 C9 C1 120.000 3.000
RPT C8 C9 C1 120.000 3.000
RPT C9 C8 O2 120.000 3.000
RPT C9 C8 C7 120.000 3.000
RPT O2 C8 C7 120.000 3.000
RPT C8 O2 HO2 109.470 3.000
RPT C8 C7 C14 120.000 3.000
RPT C8 C7 C6 120.000 3.000
RPT C14 C7 C6 120.000 3.000
RPT C7 C14 H143 109.470 3.000
RPT C7 C14 H142 109.470 3.000
RPT C7 C14 H141 109.470 3.000
RPT H143 C14 H142 109.470 3.000
RPT H143 C14 H141 109.470 3.000
RPT H142 C14 H141 109.470 3.000
RPT C9 C1 O1 120.000 3.000
RPT C9 C1 C2 120.000 3.000
RPT O1 C1 C2 120.000 3.000
RPT C1 O1 HO1 109.470 3.000
RPT C10 C4 O12 120.000 3.000
RPT C10 C4 C3 120.000 3.000
RPT O12 C4 C3 120.000 3.000
RPT C4 O12 H12 109.470 3.000
RPT C4 C3 C43 120.000 3.000
RPT C4 C3 C2 120.000 3.000
RPT C43 C3 C2 120.000 3.000
RPT C3 C43 H43 120.000 3.000
RPT C3 C43 N2 120.000 3.000
RPT H43 C43 N2 120.000 3.000
RPT C43 N2 N3 120.000 3.000
RPT N2 N3 C40 109.500 3.000
RPT N2 N3 C41 109.500 3.000
RPT C40 N3 C41 109.470 3.000
RPT N3 C40 H402 109.470 3.000
RPT N3 C40 H401 109.470 3.000
RPT N3 C40 C39 109.470 3.000
RPT H402 C40 H401 107.900 3.000
RPT H402 C40 C39 109.470 3.000
RPT H401 C40 C39 109.470 3.000
RPT N3 C41 H411 109.470 3.000
RPT N3 C41 H412 109.470 3.000
RPT N3 C41 C42 109.470 3.000
RPT H411 C41 H412 107.900 3.000
RPT H411 C41 C42 109.470 3.000
RPT H412 C41 C42 109.470 3.000
RPT C41 C42 H421 109.470 3.000
RPT C41 C42 H422 109.470 3.000
RPT C41 C42 N4 109.470 3.000
RPT H421 C42 H422 107.900 3.000
RPT H421 C42 N4 109.470 3.000
RPT H422 C42 N4 109.470 3.000
RPT C42 N4 C39 109.470 3.000
RPT C42 N4 C38 109.470 3.000
RPT C39 N4 C38 109.470 3.000
RPT N4 C39 H392 109.470 3.000
RPT N4 C39 H391 109.470 3.000
RPT N4 C39 C40 109.470 3.000
RPT H392 C39 H391 107.900 3.000
RPT H392 C39 C40 109.470 3.000
RPT H391 C39 C40 109.470 3.000
RPT N4 C38 H38 109.500 3.000
RPT N4 C38 C45 109.500 3.000
RPT N4 C38 C44 109.500 3.000
RPT H38 C38 C45 108.340 3.000
RPT H38 C38 C44 108.340 3.000
RPT C45 C38 C44 109.470 3.000
RPT C38 C45 H451 109.470 3.000
RPT C38 C45 H452 109.470 3.000
RPT C38 C45 C47 111.000 3.000
RPT H451 C45 H452 107.900 3.000
RPT H451 C45 C47 109.470 3.000
RPT H452 C45 C47 109.470 3.000
RPT C45 C47 H471 109.470 3.000
RPT C45 C47 H472 109.470 3.000
RPT C45 C47 C46 111.000 3.000
RPT H471 C47 H472 107.900 3.000
RPT H471 C47 C46 109.470 3.000
RPT H472 C47 C46 109.470 3.000
RPT C47 C46 H461 109.470 3.000
RPT C47 C46 H462 109.470 3.000
RPT C47 C46 C44 111.000 3.000
RPT H461 C46 H462 107.900 3.000
RPT H461 C46 C44 109.470 3.000
RPT H462 C46 C44 109.470 3.000
RPT C46 C44 H442 109.470 3.000
RPT C46 C44 H441 109.470 3.000
RPT C46 C44 C38 111.000 3.000
RPT H442 C44 H441 107.900 3.000
RPT H442 C44 C38 109.470 3.000
RPT H441 C44 C38 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
RPT CONST_1 O11 C15 N1 C2 0.000 0.000 0
RPT var_1 C15 N1 C2 C1 -30.043 20.000 1
RPT CONST_2 N1 C2 C3 C4 180.000 0.000 0
RPT var_2 O11 C15 C16 C17 107.513 20.000 1
RPT var_3 C15 C16 C30 H301 -179.987 20.000 1
RPT CONST_3 C15 C16 C17 C18 0.714 0.000 0
RPT var_4 C16 C17 C18 C19 114.011 20.000 1
RPT CONST_4 C17 C18 C19 C20 -179.800 0.000 0
RPT var_5 C18 C19 C20 C21 86.315 20.000 1
RPT var_6 C19 C20 C31 H311 179.962 20.000 3
RPT var_7 C19 C20 C21 C22 150.705 20.000 3
RPT var_8 C20 C21 O10 H10 179.997 20.000 1
RPT var_9 C20 C21 C22 C23 -178.840 20.000 3
RPT var_10 C21 C22 C32 H321 -179.966 20.000 3
RPT var_11 C21 C22 C23 C24 59.748 20.000 3
RPT var_12 C22 C23 O9 HO9 -179.953 20.000 1
RPT var_13 C22 C23 C24 C25 -179.147 20.000 3
RPT var_14 C23 C24 C33 H331 -179.979 20.000 3
RPT var_15 C23 C24 C25 C26 140.185 20.000 3
RPT var_16 C24 C25 O7 C35 104.119 20.000 1
RPT var_17 C25 O7 C35 C36 178.511 20.000 1
RPT var_18 O7 C35 C36 H361 179.930 20.000 1
RPT var_19 C24 C25 C26 C27 177.206 20.000 3
RPT var_20 C25 C26 C34 H341 179.966 20.000 3
RPT var_21 C25 C26 C27 C28 -179.776 20.000 3
RPT var_22 C26 C27 O6 C37 155.000 20.000 1
RPT var_23 C27 O6 C37 H371 179.994 20.000 1
RPT var_24 C26 C27 C28 C29 73.078 20.000 1
RPT CONST_5 C27 C28 C29 O5 -178.078 0.000 0
RPT var_25 C28 C29 O5 C12 84.830 20.000 1
RPT var_26 C29 O5 C12 C11 32.143 20.000 1
RPT var_27 O5 C12 O3 C6 120.000 20.000 1
RPT var_28 C12 O3 C6 C5 0.000 20.000 1
RPT CONST_6 O3 C6 C7 C8 180.000 0.000 0
RPT var_29 O5 C12 C13 H131 57.046 20.000 1
RPT var_30 O5 C12 C11 C5 -120.000 20.000 1
RPT var_31 C12 C11 C5 C10 180.000 20.000 1
RPT CONST_7 C11 C5 C6 O3 0.000 0.000 0
RPT CONST_8 C11 C5 C10 C4 0.000 0.000 0
RPT CONST_9 C5 C10 C9 C1 180.000 0.000 0
RPT CONST_10 C10 C9 C8 C7 0.000 0.000 0
RPT var_32 C9 C8 O2 HO2 0.195 20.000 1
RPT CONST_11 C9 C8 C7 C14 180.000 0.000 0
RPT var_33 C8 C7 C14 H141 0.224 20.000 1
RPT CONST_12 C10 C9 C1 O1 180.000 0.000 0
RPT CONST_13 C9 C1 C2 N1 180.000 0.000 0
RPT var_34 C9 C1 O1 HO1 -1.884 20.000 1
RPT CONST_14 C5 C10 C4 C3 180.000 0.000 0
RPT var_35 C10 C4 O12 H12 1.891 20.000 1
RPT CONST_15 C10 C4 C3 C43 180.000 0.000 0
RPT var_36 C4 C3 C43 N2 -178.656 20.000 1
RPT CONST_16 C3 C43 N2 N3 178.787 0.000 0
RPT var_37 C43 N2 N3 C41 -175.313 20.000 1
RPT var_38 N2 N3 C40 C39 180.000 20.000 1
RPT var_39 N2 N3 C41 C42 150.000 20.000 1
RPT var_40 N3 C41 C42 N4 60.000 20.000 3
RPT var_41 C41 C42 N4 C38 180.000 20.000 1
RPT var_42 C42 N4 C39 C40 60.000 20.000 1
RPT var_43 N4 C39 C40 N3 -60.000 20.000 3
RPT var_44 C42 N4 C38 C45 29.284 20.000 1
RPT var_45 N4 C38 C44 C46 180.000 20.000 3
RPT var_46 N4 C38 C45 C47 150.000 20.000 3
RPT var_47 C38 C45 C47 C46 0.000 20.000 3
RPT var_48 C45 C47 C46 C44 -30.000 20.000 3
RPT var_49 C47 C46 C44 C38 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
RPT chir_01 C12 C11 C13 O3 positiv
RPT chir_02 C20 C19 C21 C31 negativ
RPT chir_03 C21 C20 C22 O10 negativ
RPT chir_04 C22 C21 C23 C32 positiv
RPT chir_05 C23 C22 C24 O9 positiv
RPT chir_06 C24 C23 C25 C33 positiv
RPT chir_07 C25 C24 C26 O7 negativ
RPT chir_08 C26 C25 C27 C34 negativ
RPT chir_09 C27 C26 C28 O6 positiv
RPT chir_10 C38 C44 C45 N4 positiv
RPT chir_11 N3 C40 C41 N2 negativ
RPT chir_12 N4 C38 C39 C42 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
RPT plan-1 C1 0.020
RPT plan-1 C2 0.020
RPT plan-1 C9 0.020
RPT plan-1 O1 0.020
RPT plan-1 C3 0.020
RPT plan-1 C4 0.020
RPT plan-1 N1 0.020
RPT plan-1 C43 0.020
RPT plan-1 C10 0.020
RPT plan-1 O12 0.020
RPT plan-1 C5 0.020
RPT plan-1 C6 0.020
RPT plan-1 C11 0.020
RPT plan-1 C7 0.020
RPT plan-1 C8 0.020
RPT plan-1 O3 0.020
RPT plan-1 C14 0.020
RPT plan-1 O2 0.020
RPT plan-1 HN1 0.020
RPT plan-1 H43 0.020
RPT plan-2 C11 0.020
RPT plan-2 C5 0.020
RPT plan-2 C12 0.020
RPT plan-2 O4 0.020
RPT plan-3 C15 0.020
RPT plan-3 C16 0.020
RPT plan-3 N1 0.020
RPT plan-3 O11 0.020
RPT plan-3 HN1 0.020
RPT plan-4 C16 0.020
RPT plan-4 C15 0.020
RPT plan-4 C17 0.020
RPT plan-4 C30 0.020
RPT plan-4 C18 0.020
RPT plan-4 H17 0.020
RPT plan-4 H18 0.020
RPT plan-5 C18 0.020
RPT plan-5 C17 0.020
RPT plan-5 C19 0.020
RPT plan-5 H18 0.020
RPT plan-5 C20 0.020
RPT plan-5 H19 0.020
RPT plan-5 H17 0.020
RPT plan-6 C28 0.020
RPT plan-6 C27 0.020
RPT plan-6 C29 0.020
RPT plan-6 H28 0.020
RPT plan-6 O5 0.020
RPT plan-6 H29 0.020
RPT plan-7 C35 0.020
RPT plan-7 C36 0.020
RPT plan-7 O7 0.020
RPT plan-7 O8 0.020
RPT plan-8 C43 0.020
RPT plan-8 C3 0.020
RPT plan-8 N2 0.020
RPT plan-8 H43 0.020
RPT plan-8 N3 0.020
RPT plan-9 N1 0.020
RPT plan-9 C2 0.020
RPT plan-9 C15 0.020
RPT plan-9 HN1 0.020
# ------------------------------------------------------
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