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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
LP5 LP5 '"(R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(' non-polymer 112 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LP5
#
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
LP5 O42 O O -0.500 0.000 0.000 0.000
LP5 C28 C C 0.000 -0.338 0.240 1.180
LP5 C29 C CH2 0.000 0.608 0.339 2.360
LP5 H291 H H 0.000 0.320 -0.423 3.088
LP5 H292 H H 0.000 0.489 1.329 2.806
LP5 C30 C CH1 0.000 2.070 0.133 1.953
LP5 H30 H H 0.000 2.362 0.928 1.253
LP5 C31 C CH2 0.000 3.040 0.132 3.142
LP5 H311 H H 0.000 4.037 0.000 2.717
LP5 H312 H H 0.000 2.781 -0.744 3.740
LP5 C32 C CH2 0.000 3.024 1.380 4.028
LP5 H321 H H 0.000 3.707 1.197 4.861
LP5 H322 H H 0.000 2.008 1.494 4.412
LP5 C33 C CH2 0.000 3.440 2.656 3.295
LP5 H331 H H 0.000 2.715 2.854 2.503
LP5 H332 H H 0.000 4.426 2.496 2.853
LP5 C34 C CH2 0.000 3.495 3.851 4.250
LP5 H341 H H 0.000 4.197 3.620 5.054
LP5 H342 H H 0.000 2.499 4.004 4.671
LP5 C35 C CH2 0.000 3.946 5.122 3.526
LP5 H351 H H 0.000 3.227 5.346 2.735
LP5 H352 H H 0.000 4.928 4.941 3.083
LP5 C36 C CH2 0.000 4.031 6.307 4.490
LP5 H361 H H 0.000 4.728 6.032 5.285
LP5 H362 H H 0.000 3.036 6.454 4.915
LP5 C37 C CH2 0.000 4.500 7.603 3.824
LP5 H371 H H 0.000 3.764 7.863 3.060
LP5 H372 H H 0.000 5.461 7.396 3.347
LP5 C38 C CH2 0.000 4.655 8.769 4.803
LP5 H381 H H 0.000 5.392 8.492 5.560
LP5 H382 H H 0.000 3.691 8.950 5.284
LP5 C39 C CH2 0.000 5.114 10.039 4.084
LP5 H391 H H 0.000 4.384 10.282 3.309
LP5 H392 H H 0.000 6.083 9.844 3.620
LP5 C40 C CH2 0.000 5.239 11.214 5.054
LP5 H401 H H 0.000 5.946 10.939 5.840
LP5 H402 H H 0.000 4.259 11.402 5.497
LP5 C41 C CH3 0.000 5.727 12.470 4.348
LP5 H413 H H 0.000 5.808 13.262 5.047
LP5 H412 H H 0.000 6.676 12.286 3.914
LP5 H411 H H 0.000 5.040 12.740 3.588
LP5 O43 O OH1 0.000 2.191 -1.134 1.296
LP5 HO43 H H 0.000 3.012 -1.564 1.574
LP5 O3 O O2 -0.500 -1.505 0.449 1.578
LP5 C3 C CH1 0.000 -2.489 1.074 0.664
LP5 H3 H H 0.000 -2.586 0.433 -0.223
LP5 C4 C CH1 0.000 -3.877 1.226 1.296
LP5 H4 H H 0.000 -4.135 0.295 1.822
LP5 O4 O OH1 0.000 -4.815 1.439 0.237
LP5 HO4 H H 0.000 -4.339 1.664 -0.574
LP5 C5 C CH1 0.000 -3.984 2.403 2.281
LP5 H5 H H 0.000 -5.056 2.610 2.408
LP5 C6 C CH2 0.000 -3.431 2.094 3.671
LP5 H61 H H 0.000 -2.375 1.826 3.600
LP5 H62 H H 0.000 -3.986 1.266 4.116
LP5 O6 O OH1 0.000 -3.573 3.248 4.478
LP5 HO6 H H 0.000 -2.739 3.733 4.489
LP5 O5 O O2 0.000 -3.398 3.595 1.745
LP5 C1 C CH1 0.000 -2.038 3.464 1.335
LP5 H1 H H 0.000 -1.438 3.139 2.196
LP5 O1 O O2 0.000 -1.531 4.711 0.865
LP5 P45 P P 0.000 -0.864 5.717 1.938
LP5 O47 O OP -0.666 -0.349 7.019 1.367
LP5 O46 O OP -0.666 -1.955 5.862 2.977
LP5 O48 O OP -0.666 0.171 4.864 2.638
LP5 C2 C CH1 0.000 -1.905 2.420 0.219
LP5 H2 H H 0.000 -0.834 2.275 0.016
LP5 N2 N NH1 0.000 -2.532 2.877 -1.004
LP5 HN2 H H 0.000 -3.350 3.467 -0.944
LP5 C7 C C 0.000 -2.047 2.529 -2.256
LP5 O7 O O 0.000 -1.063 1.819 -2.457
LP5 C8 C CH2 0.000 -2.887 3.133 -3.371
LP5 H81 H H 0.000 -2.892 4.217 -3.233
LP5 H82 H H 0.000 -3.904 2.750 -3.266
LP5 C16 C CH1 0.000 -2.355 2.797 -4.768
LP5 H16 H H 0.000 -2.380 1.707 -4.909
LP5 O44 O OH1 0.000 -1.007 3.250 -4.876
LP5 HO44 H H 0.000 -0.422 2.491 -5.003
LP5 C17 C CH2 0.000 -3.209 3.463 -5.856
LP5 H171 H H 0.000 -3.177 4.539 -5.668
LP5 H172 H H 0.000 -4.230 3.102 -5.722
LP5 C18 C CH2 0.000 -2.748 3.179 -7.291
LP5 H181 H H 0.000 -2.755 2.096 -7.428
LP5 H182 H H 0.000 -1.725 3.550 -7.385
LP5 C19 C CH2 0.000 -3.631 3.836 -8.354
LP5 H191 H H 0.000 -3.670 4.909 -8.159
LP5 H192 H H 0.000 -4.636 3.417 -8.279
LP5 C20 C CH2 0.000 -3.077 3.590 -9.760
LP5 H201 H H 0.000 -3.056 2.509 -9.919
LP5 H202 H H 0.000 -2.057 3.979 -9.782
LP5 C21 C CH2 0.000 -3.903 4.255 -10.864
LP5 H211 H H 0.000 -3.927 5.320 -10.628
LP5 H212 H H 0.000 -4.911 3.842 -10.782
LP5 C22 C CH2 0.000 -3.385 4.058 -12.292
LP5 H221 H H 0.000 -3.403 2.983 -12.478
LP5 H222 H H 0.000 -2.350 4.409 -12.291
LP5 C23 C CH2 0.000 -4.170 4.782 -13.392
LP5 H231 H H 0.000 -4.198 5.842 -13.130
LP5 H232 H H 0.000 -5.185 4.380 -13.387
LP5 C24 C CH2 0.000 -3.560 4.615 -14.785
LP5 H241 H H 0.000 -3.468 3.548 -15.000
LP5 H242 H H 0.000 -2.568 5.072 -14.789
LP5 C25 C CH2 0.000 -4.434 5.279 -15.853
LP5 H251 H H 0.000 -4.538 6.332 -15.582
LP5 H252 H H 0.000 -5.414 4.798 -15.820
LP5 C26 C CH2 0.000 -3.856 5.168 -17.265
LP5 H261 H H 0.000 -3.766 4.104 -17.498
LP5 H262 H H 0.000 -2.862 5.620 -17.247
LP5 C27 C CH3 0.000 -4.706 5.850 -18.325
LP5 H273 H H 0.000 -4.311 5.639 -19.286
LP5 H272 H H 0.000 -5.701 5.490 -18.267
LP5 H271 H H 0.000 -4.700 6.897 -18.165
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
LP5 O42 n/a C28 START
LP5 C28 O42 O3 .
LP5 C29 C28 C30 .
LP5 H291 C29 . .
LP5 H292 C29 . .
LP5 C30 C29 O43 .
LP5 H30 C30 . .
LP5 C31 C30 C32 .
LP5 H311 C31 . .
LP5 H312 C31 . .
LP5 C32 C31 C33 .
LP5 H321 C32 . .
LP5 H322 C32 . .
LP5 C33 C32 C34 .
LP5 H331 C33 . .
LP5 H332 C33 . .
LP5 C34 C33 C35 .
LP5 H341 C34 . .
LP5 H342 C34 . .
LP5 C35 C34 C36 .
LP5 H351 C35 . .
LP5 H352 C35 . .
LP5 C36 C35 C37 .
LP5 H361 C36 . .
LP5 H362 C36 . .
LP5 C37 C36 C38 .
LP5 H371 C37 . .
LP5 H372 C37 . .
LP5 C38 C37 C39 .
LP5 H381 C38 . .
LP5 H382 C38 . .
LP5 C39 C38 C40 .
LP5 H391 C39 . .
LP5 H392 C39 . .
LP5 C40 C39 C41 .
LP5 H401 C40 . .
LP5 H402 C40 . .
LP5 C41 C40 H411 .
LP5 H413 C41 . .
LP5 H412 C41 . .
LP5 H411 C41 . .
LP5 O43 C30 HO43 .
LP5 HO43 O43 . .
LP5 O3 C28 C3 .
LP5 C3 O3 C2 .
LP5 H3 C3 . .
LP5 C4 C3 C5 .
LP5 H4 C4 . .
LP5 O4 C4 HO4 .
LP5 HO4 O4 . .
LP5 C5 C4 O5 .
LP5 H5 C5 . .
LP5 C6 C5 O6 .
LP5 H61 C6 . .
LP5 H62 C6 . .
LP5 O6 C6 HO6 .
LP5 HO6 O6 . .
LP5 O5 C5 C1 .
LP5 C1 O5 O1 .
LP5 H1 C1 . .
LP5 O1 C1 P45 .
LP5 P45 O1 O48 .
LP5 O47 P45 . .
LP5 O46 P45 . .
LP5 O48 P45 . .
LP5 C2 C3 N2 .
LP5 H2 C2 . .
LP5 N2 C2 C7 .
LP5 HN2 N2 . .
LP5 C7 N2 C8 .
LP5 O7 C7 . .
LP5 C8 C7 C16 .
LP5 H81 C8 . .
LP5 H82 C8 . .
LP5 C16 C8 C17 .
LP5 H16 C16 . .
LP5 O44 C16 HO44 .
LP5 HO44 O44 . .
LP5 C17 C16 C18 .
LP5 H171 C17 . .
LP5 H172 C17 . .
LP5 C18 C17 C19 .
LP5 H181 C18 . .
LP5 H182 C18 . .
LP5 C19 C18 C20 .
LP5 H191 C19 . .
LP5 H192 C19 . .
LP5 C20 C19 C21 .
LP5 H201 C20 . .
LP5 H202 C20 . .
LP5 C21 C20 C22 .
LP5 H211 C21 . .
LP5 H212 C21 . .
LP5 C22 C21 C23 .
LP5 H221 C22 . .
LP5 H222 C22 . .
LP5 C23 C22 C24 .
LP5 H231 C23 . .
LP5 H232 C23 . .
LP5 C24 C23 C25 .
LP5 H241 C24 . .
LP5 H242 C24 . .
LP5 C25 C24 C26 .
LP5 H251 C25 . .
LP5 H252 C25 . .
LP5 C26 C25 C27 .
LP5 H261 C26 . .
LP5 H262 C26 . .
LP5 C27 C26 H271 .
LP5 H273 C27 . .
LP5 H272 C27 . .
LP5 H271 C27 . END
LP5 C1 C2 . 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
LP5 O48 P45 deloc 1.510 0.020
LP5 P45 O1 single 1.610 0.020
LP5 O47 P45 deloc 1.510 0.020
LP5 O46 P45 deloc 1.510 0.020
LP5 O1 C1 single 1.426 0.020
LP5 C1 C2 single 1.524 0.020
LP5 C1 O5 single 1.426 0.020
LP5 H1 C1 single 1.099 0.020
LP5 C2 C3 single 1.524 0.020
LP5 N2 C2 single 1.450 0.020
LP5 H2 C2 single 1.099 0.020
LP5 C7 N2 single 1.330 0.020
LP5 HN2 N2 single 1.010 0.020
LP5 O7 C7 double 1.220 0.020
LP5 C8 C7 single 1.510 0.020
LP5 C16 C8 single 1.524 0.020
LP5 H81 C8 single 1.092 0.020
LP5 H82 C8 single 1.092 0.020
LP5 C17 C16 single 1.524 0.020
LP5 O44 C16 single 1.432 0.020
LP5 H16 C16 single 1.099 0.020
LP5 HO44 O44 single 0.967 0.020
LP5 C18 C17 single 1.524 0.020
LP5 H171 C17 single 1.092 0.020
LP5 H172 C17 single 1.092 0.020
LP5 C19 C18 single 1.524 0.020
LP5 H181 C18 single 1.092 0.020
LP5 H182 C18 single 1.092 0.020
LP5 C20 C19 single 1.524 0.020
LP5 H191 C19 single 1.092 0.020
LP5 H192 C19 single 1.092 0.020
LP5 C21 C20 single 1.524 0.020
LP5 H201 C20 single 1.092 0.020
LP5 H202 C20 single 1.092 0.020
LP5 C22 C21 single 1.524 0.020
LP5 H211 C21 single 1.092 0.020
LP5 H212 C21 single 1.092 0.020
LP5 C23 C22 single 1.524 0.020
LP5 H221 C22 single 1.092 0.020
LP5 H222 C22 single 1.092 0.020
LP5 C24 C23 single 1.524 0.020
LP5 H231 C23 single 1.092 0.020
LP5 H232 C23 single 1.092 0.020
LP5 C25 C24 single 1.524 0.020
LP5 H241 C24 single 1.092 0.020
LP5 H242 C24 single 1.092 0.020
LP5 C26 C25 single 1.524 0.020
LP5 H251 C25 single 1.092 0.020
LP5 H252 C25 single 1.092 0.020
LP5 C27 C26 single 1.513 0.020
LP5 H261 C26 single 1.092 0.020
LP5 H262 C26 single 1.092 0.020
LP5 H271 C27 single 1.059 0.020
LP5 H272 C27 single 1.059 0.020
LP5 H273 C27 single 1.059 0.020
LP5 C3 O3 single 1.426 0.020
LP5 C4 C3 single 1.524 0.020
LP5 H3 C3 single 1.099 0.020
LP5 O4 C4 single 1.432 0.020
LP5 C5 C4 single 1.524 0.020
LP5 H4 C4 single 1.099 0.020
LP5 C6 C5 single 1.524 0.020
LP5 O5 C5 single 1.426 0.020
LP5 H5 C5 single 1.099 0.020
LP5 O6 C6 single 1.432 0.020
LP5 H61 C6 single 1.092 0.020
LP5 H62 C6 single 1.092 0.020
LP5 HO6 O6 single 0.967 0.020
LP5 HO4 O4 single 0.967 0.020
LP5 O3 C28 deloc 1.454 0.020
LP5 C29 C28 single 1.510 0.020
LP5 C28 O42 deloc 1.220 0.020
LP5 C30 C29 single 1.524 0.020
LP5 H291 C29 single 1.092 0.020
LP5 H292 C29 single 1.092 0.020
LP5 C31 C30 single 1.524 0.020
LP5 O43 C30 single 1.432 0.020
LP5 H30 C30 single 1.099 0.020
LP5 HO43 O43 single 0.967 0.020
LP5 C32 C31 single 1.524 0.020
LP5 H311 C31 single 1.092 0.020
LP5 H312 C31 single 1.092 0.020
LP5 C33 C32 single 1.524 0.020
LP5 H321 C32 single 1.092 0.020
LP5 H322 C32 single 1.092 0.020
LP5 C34 C33 single 1.524 0.020
LP5 H331 C33 single 1.092 0.020
LP5 H332 C33 single 1.092 0.020
LP5 C35 C34 single 1.524 0.020
LP5 H341 C34 single 1.092 0.020
LP5 H342 C34 single 1.092 0.020
LP5 C36 C35 single 1.524 0.020
LP5 H351 C35 single 1.092 0.020
LP5 H352 C35 single 1.092 0.020
LP5 C37 C36 single 1.524 0.020
LP5 H361 C36 single 1.092 0.020
LP5 H362 C36 single 1.092 0.020
LP5 C38 C37 single 1.524 0.020
LP5 H371 C37 single 1.092 0.020
LP5 H372 C37 single 1.092 0.020
LP5 C39 C38 single 1.524 0.020
LP5 H381 C38 single 1.092 0.020
LP5 H382 C38 single 1.092 0.020
LP5 C40 C39 single 1.524 0.020
LP5 H391 C39 single 1.092 0.020
LP5 H392 C39 single 1.092 0.020
LP5 C41 C40 single 1.513 0.020
LP5 H401 C40 single 1.092 0.020
LP5 H402 C40 single 1.092 0.020
LP5 H411 C41 single 1.059 0.020
LP5 H412 C41 single 1.059 0.020
LP5 H413 C41 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
LP5 O42 C28 C29 120.500 3.000
LP5 O42 C28 O3 119.000 3.000
LP5 C29 C28 O3 120.000 3.000
LP5 C28 C29 H291 109.470 3.000
LP5 C28 C29 H292 109.470 3.000
LP5 C28 C29 C30 109.470 3.000
LP5 H291 C29 H292 107.900 3.000
LP5 H291 C29 C30 109.470 3.000
LP5 H292 C29 C30 109.470 3.000
LP5 C29 C30 H30 108.340 3.000
LP5 C29 C30 C31 109.470 3.000
LP5 C29 C30 O43 109.470 3.000
LP5 H30 C30 C31 108.340 3.000
LP5 H30 C30 O43 109.470 3.000
LP5 C31 C30 O43 109.470 3.000
LP5 C30 C31 H311 109.470 3.000
LP5 C30 C31 H312 109.470 3.000
LP5 C30 C31 C32 111.000 3.000
LP5 H311 C31 H312 107.900 3.000
LP5 H311 C31 C32 109.470 3.000
LP5 H312 C31 C32 109.470 3.000
LP5 C31 C32 H321 109.470 3.000
LP5 C31 C32 H322 109.470 3.000
LP5 C31 C32 C33 111.000 3.000
LP5 H321 C32 H322 107.900 3.000
LP5 H321 C32 C33 109.470 3.000
LP5 H322 C32 C33 109.470 3.000
LP5 C32 C33 H331 109.470 3.000
LP5 C32 C33 H332 109.470 3.000
LP5 C32 C33 C34 111.000 3.000
LP5 H331 C33 H332 107.900 3.000
LP5 H331 C33 C34 109.470 3.000
LP5 H332 C33 C34 109.470 3.000
LP5 C33 C34 H341 109.470 3.000
LP5 C33 C34 H342 109.470 3.000
LP5 C33 C34 C35 111.000 3.000
LP5 H341 C34 H342 107.900 3.000
LP5 H341 C34 C35 109.470 3.000
LP5 H342 C34 C35 109.470 3.000
LP5 C34 C35 H351 109.470 3.000
LP5 C34 C35 H352 109.470 3.000
LP5 C34 C35 C36 111.000 3.000
LP5 H351 C35 H352 107.900 3.000
LP5 H351 C35 C36 109.470 3.000
LP5 H352 C35 C36 109.470 3.000
LP5 C35 C36 H361 109.470 3.000
LP5 C35 C36 H362 109.470 3.000
LP5 C35 C36 C37 111.000 3.000
LP5 H361 C36 H362 107.900 3.000
LP5 H361 C36 C37 109.470 3.000
LP5 H362 C36 C37 109.470 3.000
LP5 C36 C37 H371 109.470 3.000
LP5 C36 C37 H372 109.470 3.000
LP5 C36 C37 C38 111.000 3.000
LP5 H371 C37 H372 107.900 3.000
LP5 H371 C37 C38 109.470 3.000
LP5 H372 C37 C38 109.470 3.000
LP5 C37 C38 H381 109.470 3.000
LP5 C37 C38 H382 109.470 3.000
LP5 C37 C38 C39 111.000 3.000
LP5 H381 C38 H382 107.900 3.000
LP5 H381 C38 C39 109.470 3.000
LP5 H382 C38 C39 109.470 3.000
LP5 C38 C39 H391 109.470 3.000
LP5 C38 C39 H392 109.470 3.000
LP5 C38 C39 C40 111.000 3.000
LP5 H391 C39 H392 107.900 3.000
LP5 H391 C39 C40 109.470 3.000
LP5 H392 C39 C40 109.470 3.000
LP5 C39 C40 H401 109.470 3.000
LP5 C39 C40 H402 109.470 3.000
LP5 C39 C40 C41 111.000 3.000
LP5 H401 C40 H402 107.900 3.000
LP5 H401 C40 C41 109.470 3.000
LP5 H402 C40 C41 109.470 3.000
LP5 C40 C41 H413 109.470 3.000
LP5 C40 C41 H412 109.470 3.000
LP5 C40 C41 H411 109.470 3.000
LP5 H413 C41 H412 109.470 3.000
LP5 H413 C41 H411 109.470 3.000
LP5 H412 C41 H411 109.470 3.000
LP5 C30 O43 HO43 109.470 3.000
LP5 C28 O3 C3 111.800 3.000
LP5 O3 C3 H3 109.470 3.000
LP5 O3 C3 C4 109.470 3.000
LP5 O3 C3 C2 109.470 3.000
LP5 H3 C3 C4 108.340 3.000
LP5 H3 C3 C2 108.340 3.000
LP5 C4 C3 C2 111.000 3.000
LP5 C3 C4 H4 108.340 3.000
LP5 C3 C4 O4 109.470 3.000
LP5 C3 C4 C5 111.000 3.000
LP5 H4 C4 O4 109.470 3.000
LP5 H4 C4 C5 108.340 3.000
LP5 O4 C4 C5 109.470 3.000
LP5 C4 O4 HO4 109.470 3.000
LP5 C4 C5 H5 108.340 3.000
LP5 C4 C5 C6 111.000 3.000
LP5 C4 C5 O5 109.470 3.000
LP5 H5 C5 C6 108.340 3.000
LP5 H5 C5 O5 109.470 3.000
LP5 C6 C5 O5 109.470 3.000
LP5 C5 C6 H61 109.470 3.000
LP5 C5 C6 H62 109.470 3.000
LP5 C5 C6 O6 109.470 3.000
LP5 H61 C6 H62 107.900 3.000
LP5 H61 C6 O6 109.470 3.000
LP5 H62 C6 O6 109.470 3.000
LP5 C6 O6 HO6 109.470 3.000
LP5 C5 O5 C1 111.800 3.000
LP5 O5 C1 H1 109.470 3.000
LP5 O5 C1 O1 109.470 3.000
LP5 O5 C1 C2 109.470 3.000
LP5 H1 C1 O1 109.470 3.000
LP5 H1 C1 C2 108.340 3.000
LP5 O1 C1 C2 109.470 3.000
LP5 C1 O1 P45 120.500 3.000
LP5 O1 P45 O47 108.200 3.000
LP5 O1 P45 O46 108.200 3.000
LP5 O1 P45 O48 108.200 3.000
LP5 O47 P45 O46 119.900 3.000
LP5 O47 P45 O48 119.900 3.000
LP5 O46 P45 O48 119.900 3.000
LP5 C3 C2 H2 108.340 3.000
LP5 C3 C2 N2 110.000 3.000
LP5 C3 C2 C1 111.000 3.000
LP5 H2 C2 N2 108.550 3.000
LP5 H2 C2 C1 108.340 3.000
LP5 N2 C2 C1 110.000 3.000
LP5 C2 N2 HN2 118.500 3.000
LP5 C2 N2 C7 121.500 3.000
LP5 HN2 N2 C7 120.000 3.000
LP5 N2 C7 O7 123.000 3.000
LP5 N2 C7 C8 116.500 3.000
LP5 O7 C7 C8 120.500 3.000
LP5 C7 C8 H81 109.470 3.000
LP5 C7 C8 H82 109.470 3.000
LP5 C7 C8 C16 109.470 3.000
LP5 H81 C8 H82 107.900 3.000
LP5 H81 C8 C16 109.470 3.000
LP5 H82 C8 C16 109.470 3.000
LP5 C8 C16 H16 108.340 3.000
LP5 C8 C16 O44 109.470 3.000
LP5 C8 C16 C17 109.470 3.000
LP5 H16 C16 O44 109.470 3.000
LP5 H16 C16 C17 108.340 3.000
LP5 O44 C16 C17 109.470 3.000
LP5 C16 O44 HO44 109.470 3.000
LP5 C16 C17 H171 109.470 3.000
LP5 C16 C17 H172 109.470 3.000
LP5 C16 C17 C18 111.000 3.000
LP5 H171 C17 H172 107.900 3.000
LP5 H171 C17 C18 109.470 3.000
LP5 H172 C17 C18 109.470 3.000
LP5 C17 C18 H181 109.470 3.000
LP5 C17 C18 H182 109.470 3.000
LP5 C17 C18 C19 111.000 3.000
LP5 H181 C18 H182 107.900 3.000
LP5 H181 C18 C19 109.470 3.000
LP5 H182 C18 C19 109.470 3.000
LP5 C18 C19 H191 109.470 3.000
LP5 C18 C19 H192 109.470 3.000
LP5 C18 C19 C20 111.000 3.000
LP5 H191 C19 H192 107.900 3.000
LP5 H191 C19 C20 109.470 3.000
LP5 H192 C19 C20 109.470 3.000
LP5 C19 C20 H201 109.470 3.000
LP5 C19 C20 H202 109.470 3.000
LP5 C19 C20 C21 111.000 3.000
LP5 H201 C20 H202 107.900 3.000
LP5 H201 C20 C21 109.470 3.000
LP5 H202 C20 C21 109.470 3.000
LP5 C20 C21 H211 109.470 3.000
LP5 C20 C21 H212 109.470 3.000
LP5 C20 C21 C22 111.000 3.000
LP5 H211 C21 H212 107.900 3.000
LP5 H211 C21 C22 109.470 3.000
LP5 H212 C21 C22 109.470 3.000
LP5 C21 C22 H221 109.470 3.000
LP5 C21 C22 H222 109.470 3.000
LP5 C21 C22 C23 111.000 3.000
LP5 H221 C22 H222 107.900 3.000
LP5 H221 C22 C23 109.470 3.000
LP5 H222 C22 C23 109.470 3.000
LP5 C22 C23 H231 109.470 3.000
LP5 C22 C23 H232 109.470 3.000
LP5 C22 C23 C24 111.000 3.000
LP5 H231 C23 H232 107.900 3.000
LP5 H231 C23 C24 109.470 3.000
LP5 H232 C23 C24 109.470 3.000
LP5 C23 C24 H241 109.470 3.000
LP5 C23 C24 H242 109.470 3.000
LP5 C23 C24 C25 111.000 3.000
LP5 H241 C24 H242 107.900 3.000
LP5 H241 C24 C25 109.470 3.000
LP5 H242 C24 C25 109.470 3.000
LP5 C24 C25 H251 109.470 3.000
LP5 C24 C25 H252 109.470 3.000
LP5 C24 C25 C26 111.000 3.000
LP5 H251 C25 H252 107.900 3.000
LP5 H251 C25 C26 109.470 3.000
LP5 H252 C25 C26 109.470 3.000
LP5 C25 C26 H261 109.470 3.000
LP5 C25 C26 H262 109.470 3.000
LP5 C25 C26 C27 111.000 3.000
LP5 H261 C26 H262 107.900 3.000
LP5 H261 C26 C27 109.470 3.000
LP5 H262 C26 C27 109.470 3.000
LP5 C26 C27 H273 109.470 3.000
LP5 C26 C27 H272 109.470 3.000
LP5 C26 C27 H271 109.470 3.000
LP5 H273 C27 H272 109.470 3.000
LP5 H273 C27 H271 109.470 3.000
LP5 H272 C27 H271 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
LP5 var_1 O42 C28 C29 C30 0.948 20.000 3
LP5 var_2 C28 C29 C30 O43 -56.422 20.000 3
LP5 var_3 C29 C30 C31 C32 -56.931 20.000 3
LP5 var_4 C30 C31 C32 C33 -62.784 20.000 3
LP5 var_5 C31 C32 C33 C34 -176.243 20.000 3
LP5 var_6 C32 C33 C34 C35 178.570 20.000 3
LP5 var_7 C33 C34 C35 C36 -178.669 20.000 3
LP5 var_8 C34 C35 C36 C37 179.069 20.000 3
LP5 var_9 C35 C36 C37 C38 -176.984 20.000 3
LP5 var_10 C36 C37 C38 C39 -179.547 20.000 3
LP5 var_11 C37 C38 C39 C40 178.702 20.000 3
LP5 var_12 C38 C39 C40 C41 178.635 20.000 3
LP5 var_13 C39 C40 C41 H411 60.293 20.000 3
LP5 var_14 C29 C30 O43 HO43 -140.208 20.000 1
LP5 var_15 O42 C28 O3 C3 -29.986 20.000 1
LP5 var_16 C28 O3 C3 C2 -57.432 20.000 1
LP5 var_17 O3 C3 C4 C5 90.000 20.000 3
LP5 var_18 C3 C4 O4 HO4 -14.668 20.000 1
LP5 var_19 C3 C4 C5 O5 60.000 20.000 3
LP5 var_20 C4 C5 C6 O6 179.522 20.000 3
LP5 var_21 C5 C6 O6 HO6 -97.468 20.000 1
LP5 var_22 C4 C5 O5 C1 -60.000 20.000 1
LP5 var_23 C5 O5 C1 O1 180.000 20.000 1
LP5 var_24 O5 C1 C2 C3 -60.000 20.000 3
LP5 var_25 O5 C1 O1 P45 88.507 20.000 1
LP5 var_26 C1 O1 P45 O48 52.983 20.000 1
LP5 var_27 O3 C3 C2 N2 150.000 20.000 3
LP5 var_28 C3 C2 N2 C7 -88.986 20.000 3
LP5 CONST_1 C2 N2 C7 C8 180.000 0.000 0
LP5 var_29 N2 C7 C8 C16 178.536 20.000 3
LP5 var_30 C7 C8 C16 C17 -178.249 20.000 3
LP5 var_31 C8 C16 O44 HO44 116.189 20.000 1
LP5 var_32 C8 C16 C17 C18 -179.955 20.000 3
LP5 var_33 C16 C17 C18 C19 179.004 20.000 3
LP5 var_34 C17 C18 C19 C20 176.561 20.000 3
LP5 var_35 C18 C19 C20 C21 -178.585 20.000 3
LP5 var_36 C19 C20 C21 C22 179.183 20.000 3
LP5 var_37 C20 C21 C22 C23 -177.024 20.000 3
LP5 var_38 C21 C22 C23 C24 176.703 20.000 3
LP5 var_39 C22 C23 C24 C25 176.266 20.000 3
LP5 var_40 C23 C24 C25 C26 178.797 20.000 3
LP5 var_41 C24 C25 C26 C27 -178.841 20.000 3
LP5 var_42 C25 C26 C27 H271 66.555 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
LP5 chir_01 C1 O1 C2 O5 positiv
LP5 chir_02 C2 C1 N2 C3 positiv
LP5 chir_03 C16 C8 O44 C17 positiv
LP5 chir_04 C3 C2 C4 O3 positiv
LP5 chir_05 C4 C3 C5 O4 negativ
LP5 chir_06 C5 C4 O5 C6 positiv
LP5 chir_07 C30 C29 O43 C31 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
LP5 plan-1 N2 0.020
LP5 plan-1 C2 0.020
LP5 plan-1 C7 0.020
LP5 plan-1 HN2 0.020
LP5 plan-2 C7 0.020
LP5 plan-2 N2 0.020
LP5 plan-2 C8 0.020
LP5 plan-2 O7 0.020
LP5 plan-2 HN2 0.020
LP5 plan-3 C28 0.020
LP5 plan-3 O3 0.020
LP5 plan-3 O42 0.020
LP5 plan-3 C29 0.020
# ------------------------------------------------------
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