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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
PTY PTY 'PHOSPHATIDYLETHANOLAMINE ' non-polymer 129 50 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTY
#
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
PTY O13 O OP -0.500 0.000 0.000 0.000
PTY P1 P P 0.000 -1.026 -0.822 0.686
PTY O12 O OP -0.500 -1.147 -0.385 2.098
PTY O11 O O2 0.000 -0.591 -2.371 0.639
PTY C3 C CH2 0.000 0.667 -2.467 1.310
PTY HC31 H H 0.000 0.556 -2.125 2.341
PTY HC32 H H 0.000 1.401 -1.841 0.797
PTY C2 C CH2 0.000 1.140 -3.922 1.301
PTY HC21 H H 0.000 0.407 -4.546 1.816
PTY HC22 H H 0.000 2.102 -3.994 1.814
PTY N1 N NH2 0.000 1.289 -4.381 -0.087
PTY HN12 H H 0.000 1.085 -3.755 -0.857
PTY HN11 H H 0.000 1.596 -5.327 -0.283
PTY O14 O O2 0.000 -2.444 -0.640 -0.056
PTY C5 C CH2 0.000 -2.773 0.747 0.019
PTY HC51 H H 0.000 -1.997 1.333 -0.478
PTY HC52 H H 0.000 -2.841 1.048 1.066
PTY C6 C CH1 0.000 -4.117 0.990 -0.672
PTY HC6 H H 0.000 -4.343 2.065 -0.631
PTY C1 C CH2 0.000 -4.021 0.567 -2.139
PTY HC11 H H 0.000 -3.752 -0.491 -2.166
PTY HC12 H H 0.000 -3.228 1.155 -2.606
PTY O4 O O2 -0.500 -5.306 0.776 -2.882
PTY C30 C C 0.000 -5.446 0.497 -4.093
PTY O30 O O -0.500 -4.488 0.019 -4.740
PTY C31 C CH2 0.000 -6.771 0.735 -4.773
PTY H311 H H 0.000 -7.023 1.796 -4.715
PTY H312 H H 0.000 -7.546 0.149 -4.275
PTY C32 C CH2 0.000 -6.674 0.312 -6.240
PTY H321 H H 0.000 -6.420 -0.749 -6.296
PTY H322 H H 0.000 -5.897 0.897 -6.736
PTY C33 C CH2 0.000 -8.017 0.554 -6.930
PTY H331 H H 0.000 -8.269 1.615 -6.873
PTY H332 H H 0.000 -8.793 -0.030 -6.431
PTY C34 C CH2 0.000 -7.920 0.130 -8.397
PTY H341 H H 0.000 -7.667 -0.930 -8.452
PTY H342 H H 0.000 -7.143 0.715 -8.894
PTY C35 C CH2 0.000 -9.265 0.373 -9.087
PTY H351 H H 0.000 -9.517 1.434 -9.030
PTY H352 H H 0.000 -10.040 -0.212 -8.589
PTY C36 C CH2 0.000 -9.167 -0.051 -10.555
PTY H361 H H 0.000 -8.914 -1.112 -10.611
PTY H362 H H 0.000 -8.391 0.534 -11.052
PTY C37 C CH2 0.000 -10.511 0.192 -11.244
PTY H371 H H 0.000 -10.764 1.252 -11.185
PTY H372 H H 0.000 -11.287 -0.394 -10.746
PTY C38 C CH2 0.000 -10.415 -0.230 -12.712
PTY H381 H H 0.000 -10.161 -1.291 -12.769
PTY H382 H H 0.000 -9.638 0.356 -13.208
PTY C39 C CH2 0.000 -11.758 0.012 -13.402
PTY H391 H H 0.000 -12.010 1.073 -13.345
PTY H392 H H 0.000 -12.534 -0.572 -12.903
PTY C40 C CH2 0.000 -11.663 -0.412 -14.869
PTY H401 H H 0.000 -11.410 -1.473 -14.925
PTY H402 H H 0.000 -10.886 0.173 -15.366
PTY C41 C CH2 0.000 -13.006 -0.169 -15.559
PTY H411 H H 0.000 -13.258 0.892 -15.502
PTY H412 H H 0.000 -13.782 -0.754 -15.060
PTY C42 C CH2 0.000 -12.910 -0.593 -17.026
PTY H421 H H 0.000 -12.657 -1.654 -17.082
PTY H422 H H 0.000 -12.133 -0.008 -17.523
PTY C43 C CH2 0.000 -14.254 -0.351 -17.717
PTY H431 H H 0.000 -14.506 0.710 -17.658
PTY H432 H H 0.000 -15.029 -0.936 -17.218
PTY C44 C CH3 0.000 -14.158 -0.773 -19.183
PTY H443 H H 0.000 -13.405 -0.206 -19.670
PTY H442 H H 0.000 -13.913 -1.803 -19.242
PTY H441 H H 0.000 -15.088 -0.607 -19.664
PTY O7 O O2 -0.500 -5.196 0.247 0.059
PTY C8 C C 0.000 -5.835 0.739 1.016
PTY O10 O O -0.500 -5.586 1.903 1.401
PTY C11 C CH2 0.000 -6.905 -0.068 1.701
PTY H111 H H 0.000 -6.465 -0.977 2.117
PTY H112 H H 0.000 -7.677 -0.337 0.977
PTY C12 C CH2 0.000 -7.527 0.761 2.827
PTY H121 H H 0.000 -7.966 1.670 2.410
PTY H122 H H 0.000 -6.754 1.031 3.550
PTY C13 C CH2 0.000 -8.614 -0.060 3.524
PTY H131 H H 0.000 -8.173 -0.968 3.940
PTY H132 H H 0.000 -9.386 -0.330 2.800
PTY C14 C CH2 0.000 -9.235 0.770 4.650
PTY H141 H H 0.000 -9.675 1.678 4.232
PTY H142 H H 0.000 -8.462 1.040 5.372
PTY C15 C CH2 0.000 -10.323 -0.050 5.347
PTY H151 H H 0.000 -9.882 -0.959 5.762
PTY H152 H H 0.000 -11.095 -0.320 4.623
PTY C16 C CH2 0.000 -10.944 0.778 6.473
PTY H161 H H 0.000 -11.384 1.686 6.055
PTY H162 H H 0.000 -10.171 1.048 7.195
PTY C17 C CH2 0.000 -12.030 -0.041 7.169
PTY H171 H H 0.000 -11.589 -0.950 7.585
PTY H172 H H 0.000 -12.802 -0.311 6.445
PTY C18 C CH2 0.000 -12.652 0.787 8.295
PTY H181 H H 0.000 -13.091 1.695 7.878
PTY H182 H H 0.000 -11.878 1.056 9.017
PTY C19 C CH2 0.000 -13.739 -0.032 8.993
PTY H191 H H 0.000 -13.298 -0.941 9.408
PTY H192 H H 0.000 -14.511 -0.302 8.268
PTY C20 C CH2 0.000 -14.362 0.796 10.118
PTY H201 H H 0.000 -14.802 1.704 9.700
PTY H202 H H 0.000 -13.589 1.066 10.840
PTY C21 C CH2 0.000 -15.448 -0.025 10.815
PTY H211 H H 0.000 -15.007 -0.932 11.231
PTY H212 H H 0.000 -16.220 -0.295 10.091
PTY C22 C CH2 0.000 -16.071 0.805 11.940
PTY H221 H H 0.000 -16.510 1.712 11.522
PTY H222 H H 0.000 -15.297 1.075 12.662
PTY C23 C CH2 0.000 -17.157 -0.016 12.638
PTY H231 H H 0.000 -16.715 -0.924 13.054
PTY H232 H H 0.000 -17.928 -0.286 11.914
PTY C24 C CH2 0.000 -17.780 0.813 13.764
PTY H241 H H 0.000 -18.219 1.721 13.345
PTY H242 H H 0.000 -17.006 1.083 14.486
PTY C25 C CH2 0.000 -18.866 -0.007 14.460
PTY H251 H H 0.000 -18.424 -0.915 14.876
PTY H252 H H 0.000 -19.637 -0.277 13.736
PTY C26 C CH2 0.000 -19.488 0.821 15.586
PTY H261 H H 0.000 -19.927 1.729 15.167
PTY H262 H H 0.000 -18.715 1.092 16.307
PTY C27 C CH2 0.000 -20.575 0.002 16.283
PTY H271 H H 0.000 -20.133 -0.906 16.700
PTY H272 H H 0.000 -21.346 -0.268 15.559
PTY C28 C CH2 0.000 -21.197 0.831 17.409
PTY H281 H H 0.000 -21.637 1.739 16.991
PTY H282 H H 0.000 -20.424 1.102 18.131
PTY C29 C CH3 0.000 -22.283 0.011 18.106
PTY H293 H H 0.000 -23.035 -0.253 17.406
PTY H292 H H 0.000 -21.858 -0.871 18.512
PTY H291 H H 0.000 -22.717 0.583 18.886
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
PTY O13 n/a P1 START
PTY P1 O13 O14 .
PTY O12 P1 . .
PTY O11 P1 C3 .
PTY C3 O11 C2 .
PTY HC31 C3 . .
PTY HC32 C3 . .
PTY C2 C3 N1 .
PTY HC21 C2 . .
PTY HC22 C2 . .
PTY N1 C2 HN11 .
PTY HN12 N1 . .
PTY HN11 N1 . .
PTY O14 P1 C5 .
PTY C5 O14 C6 .
PTY HC51 C5 . .
PTY HC52 C5 . .
PTY C6 C5 O7 .
PTY HC6 C6 . .
PTY C1 C6 O4 .
PTY HC11 C1 . .
PTY HC12 C1 . .
PTY O4 C1 C30 .
PTY C30 O4 C31 .
PTY O30 C30 . .
PTY C31 C30 C32 .
PTY H311 C31 . .
PTY H312 C31 . .
PTY C32 C31 C33 .
PTY H321 C32 . .
PTY H322 C32 . .
PTY C33 C32 C34 .
PTY H331 C33 . .
PTY H332 C33 . .
PTY C34 C33 C35 .
PTY H341 C34 . .
PTY H342 C34 . .
PTY C35 C34 C36 .
PTY H351 C35 . .
PTY H352 C35 . .
PTY C36 C35 C37 .
PTY H361 C36 . .
PTY H362 C36 . .
PTY C37 C36 C38 .
PTY H371 C37 . .
PTY H372 C37 . .
PTY C38 C37 C39 .
PTY H381 C38 . .
PTY H382 C38 . .
PTY C39 C38 C40 .
PTY H391 C39 . .
PTY H392 C39 . .
PTY C40 C39 C41 .
PTY H401 C40 . .
PTY H402 C40 . .
PTY C41 C40 C42 .
PTY H411 C41 . .
PTY H412 C41 . .
PTY C42 C41 C43 .
PTY H421 C42 . .
PTY H422 C42 . .
PTY C43 C42 C44 .
PTY H431 C43 . .
PTY H432 C43 . .
PTY C44 C43 H441 .
PTY H443 C44 . .
PTY H442 C44 . .
PTY H441 C44 . .
PTY O7 C6 C8 .
PTY C8 O7 C11 .
PTY O10 C8 . .
PTY C11 C8 C12 .
PTY H111 C11 . .
PTY H112 C11 . .
PTY C12 C11 C13 .
PTY H121 C12 . .
PTY H122 C12 . .
PTY C13 C12 C14 .
PTY H131 C13 . .
PTY H132 C13 . .
PTY C14 C13 C15 .
PTY H141 C14 . .
PTY H142 C14 . .
PTY C15 C14 C16 .
PTY H151 C15 . .
PTY H152 C15 . .
PTY C16 C15 C17 .
PTY H161 C16 . .
PTY H162 C16 . .
PTY C17 C16 C18 .
PTY H171 C17 . .
PTY H172 C17 . .
PTY C18 C17 C19 .
PTY H181 C18 . .
PTY H182 C18 . .
PTY C19 C18 C20 .
PTY H191 C19 . .
PTY H192 C19 . .
PTY C20 C19 C21 .
PTY H201 C20 . .
PTY H202 C20 . .
PTY C21 C20 C22 .
PTY H211 C21 . .
PTY H212 C21 . .
PTY C22 C21 C23 .
PTY H221 C22 . .
PTY H222 C22 . .
PTY C23 C22 C24 .
PTY H231 C23 . .
PTY H232 C23 . .
PTY C24 C23 C25 .
PTY H241 C24 . .
PTY H242 C24 . .
PTY C25 C24 C26 .
PTY H251 C25 . .
PTY H252 C25 . .
PTY C26 C25 C27 .
PTY H261 C26 . .
PTY H262 C26 . .
PTY C27 C26 C28 .
PTY H271 C27 . .
PTY H272 C27 . .
PTY C28 C27 C29 .
PTY H281 C28 . .
PTY H282 C28 . .
PTY C29 C28 H291 .
PTY H293 C29 . .
PTY H292 C29 . .
PTY H291 C29 . END
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
PTY O4 C1 single 1.426 0.020
PTY C1 C6 single 1.524 0.020
PTY HC11 C1 single 1.092 0.020
PTY HC12 C1 single 1.092 0.020
PTY C2 C3 single 1.524 0.020
PTY N1 C2 single 1.450 0.020
PTY HC21 C2 single 1.092 0.020
PTY HC22 C2 single 1.092 0.020
PTY C3 O11 single 1.426 0.020
PTY HC31 C3 single 1.092 0.020
PTY HC32 C3 single 1.092 0.020
PTY C30 O4 deloc 1.454 0.020
PTY C6 C5 single 1.524 0.020
PTY C5 O14 single 1.426 0.020
PTY HC51 C5 single 1.092 0.020
PTY HC52 C5 single 1.092 0.020
PTY O7 C6 single 1.426 0.020
PTY HC6 C6 single 1.099 0.020
PTY C8 O7 deloc 1.454 0.020
PTY O10 C8 deloc 1.220 0.020
PTY C11 C8 single 1.510 0.020
PTY C12 C11 single 1.524 0.020
PTY H111 C11 single 1.092 0.020
PTY H112 C11 single 1.092 0.020
PTY C13 C12 single 1.524 0.020
PTY H121 C12 single 1.092 0.020
PTY H122 C12 single 1.092 0.020
PTY C14 C13 single 1.524 0.020
PTY H131 C13 single 1.092 0.020
PTY H132 C13 single 1.092 0.020
PTY C15 C14 single 1.524 0.020
PTY H141 C14 single 1.092 0.020
PTY H142 C14 single 1.092 0.020
PTY C16 C15 single 1.524 0.020
PTY H151 C15 single 1.092 0.020
PTY H152 C15 single 1.092 0.020
PTY C17 C16 single 1.524 0.020
PTY H161 C16 single 1.092 0.020
PTY H162 C16 single 1.092 0.020
PTY C18 C17 single 1.524 0.020
PTY H171 C17 single 1.092 0.020
PTY H172 C17 single 1.092 0.020
PTY C19 C18 single 1.524 0.020
PTY H181 C18 single 1.092 0.020
PTY H182 C18 single 1.092 0.020
PTY C20 C19 single 1.524 0.020
PTY H191 C19 single 1.092 0.020
PTY H192 C19 single 1.092 0.020
PTY C21 C20 single 1.524 0.020
PTY H201 C20 single 1.092 0.020
PTY H202 C20 single 1.092 0.020
PTY C22 C21 single 1.524 0.020
PTY H211 C21 single 1.092 0.020
PTY H212 C21 single 1.092 0.020
PTY C23 C22 single 1.524 0.020
PTY H221 C22 single 1.092 0.020
PTY H222 C22 single 1.092 0.020
PTY C24 C23 single 1.524 0.020
PTY H231 C23 single 1.092 0.020
PTY H232 C23 single 1.092 0.020
PTY C25 C24 single 1.524 0.020
PTY H241 C24 single 1.092 0.020
PTY H242 C24 single 1.092 0.020
PTY C26 C25 single 1.524 0.020
PTY H251 C25 single 1.092 0.020
PTY H252 C25 single 1.092 0.020
PTY C27 C26 single 1.524 0.020
PTY H261 C26 single 1.092 0.020
PTY H262 C26 single 1.092 0.020
PTY C28 C27 single 1.524 0.020
PTY H271 C27 single 1.092 0.020
PTY H272 C27 single 1.092 0.020
PTY C29 C28 single 1.513 0.020
PTY H281 C28 single 1.092 0.020
PTY H282 C28 single 1.092 0.020
PTY H291 C29 single 1.059 0.020
PTY H292 C29 single 1.059 0.020
PTY H293 C29 single 1.059 0.020
PTY C31 C30 single 1.510 0.020
PTY O30 C30 deloc 1.220 0.020
PTY C32 C31 single 1.524 0.020
PTY H311 C31 single 1.092 0.020
PTY H312 C31 single 1.092 0.020
PTY C33 C32 single 1.524 0.020
PTY H321 C32 single 1.092 0.020
PTY H322 C32 single 1.092 0.020
PTY C34 C33 single 1.524 0.020
PTY H331 C33 single 1.092 0.020
PTY H332 C33 single 1.092 0.020
PTY C35 C34 single 1.524 0.020
PTY H341 C34 single 1.092 0.020
PTY H342 C34 single 1.092 0.020
PTY C36 C35 single 1.524 0.020
PTY H351 C35 single 1.092 0.020
PTY H352 C35 single 1.092 0.020
PTY C37 C36 single 1.524 0.020
PTY H361 C36 single 1.092 0.020
PTY H362 C36 single 1.092 0.020
PTY C38 C37 single 1.524 0.020
PTY H371 C37 single 1.092 0.020
PTY H372 C37 single 1.092 0.020
PTY C39 C38 single 1.524 0.020
PTY H381 C38 single 1.092 0.020
PTY H382 C38 single 1.092 0.020
PTY C40 C39 single 1.524 0.020
PTY H391 C39 single 1.092 0.020
PTY H392 C39 single 1.092 0.020
PTY C41 C40 single 1.524 0.020
PTY H401 C40 single 1.092 0.020
PTY H402 C40 single 1.092 0.020
PTY C42 C41 single 1.524 0.020
PTY H411 C41 single 1.092 0.020
PTY H412 C41 single 1.092 0.020
PTY C43 C42 single 1.524 0.020
PTY H421 C42 single 1.092 0.020
PTY H422 C42 single 1.092 0.020
PTY C44 C43 single 1.513 0.020
PTY H431 C43 single 1.092 0.020
PTY H432 C43 single 1.092 0.020
PTY H441 C44 single 1.059 0.020
PTY H442 C44 single 1.059 0.020
PTY H443 C44 single 1.059 0.020
PTY O11 P1 single 1.610 0.020
PTY O12 P1 deloc 1.510 0.020
PTY P1 O13 deloc 1.510 0.020
PTY O14 P1 single 1.610 0.020
PTY HN11 N1 single 1.010 0.020
PTY HN12 N1 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
PTY O13 P1 O12 119.900 3.000
PTY O13 P1 O11 108.200 3.000
PTY O13 P1 O14 108.200 3.000
PTY O12 P1 O11 108.200 3.000
PTY O12 P1 O14 108.200 3.000
PTY O11 P1 O14 102.600 3.000
PTY P1 O11 C3 120.500 3.000
PTY O11 C3 HC31 109.470 3.000
PTY O11 C3 HC32 109.470 3.000
PTY O11 C3 C2 109.470 3.000
PTY HC31 C3 HC32 107.900 3.000
PTY HC31 C3 C2 109.470 3.000
PTY HC32 C3 C2 109.470 3.000
PTY C3 C2 HC21 109.470 3.000
PTY C3 C2 HC22 109.470 3.000
PTY C3 C2 N1 109.470 3.000
PTY HC21 C2 HC22 107.900 3.000
PTY HC21 C2 N1 109.470 3.000
PTY HC22 C2 N1 109.470 3.000
PTY C2 N1 HN12 120.000 3.000
PTY C2 N1 HN11 120.000 3.000
PTY HN12 N1 HN11 120.000 3.000
PTY P1 O14 C5 120.500 3.000
PTY O14 C5 HC51 109.470 3.000
PTY O14 C5 HC52 109.470 3.000
PTY O14 C5 C6 109.470 3.000
PTY HC51 C5 HC52 107.900 3.000
PTY HC51 C5 C6 109.470 3.000
PTY HC52 C5 C6 109.470 3.000
PTY C5 C6 HC6 108.340 3.000
PTY C5 C6 C1 109.470 3.000
PTY C5 C6 O7 109.470 3.000
PTY HC6 C6 C1 108.340 3.000
PTY HC6 C6 O7 109.470 3.000
PTY C1 C6 O7 109.470 3.000
PTY C6 C1 HC11 109.470 3.000
PTY C6 C1 HC12 109.470 3.000
PTY C6 C1 O4 109.470 3.000
PTY HC11 C1 HC12 107.900 3.000
PTY HC11 C1 O4 109.470 3.000
PTY HC12 C1 O4 109.470 3.000
PTY C1 O4 C30 120.000 3.000
PTY O4 C30 O30 119.000 3.000
PTY O4 C30 C31 120.000 3.000
PTY O30 C30 C31 120.500 3.000
PTY C30 C31 H311 109.470 3.000
PTY C30 C31 H312 109.470 3.000
PTY C30 C31 C32 109.470 3.000
PTY H311 C31 H312 107.900 3.000
PTY H311 C31 C32 109.470 3.000
PTY H312 C31 C32 109.470 3.000
PTY C31 C32 H321 109.470 3.000
PTY C31 C32 H322 109.470 3.000
PTY C31 C32 C33 111.000 3.000
PTY H321 C32 H322 107.900 3.000
PTY H321 C32 C33 109.470 3.000
PTY H322 C32 C33 109.470 3.000
PTY C32 C33 H331 109.470 3.000
PTY C32 C33 H332 109.470 3.000
PTY C32 C33 C34 111.000 3.000
PTY H331 C33 H332 107.900 3.000
PTY H331 C33 C34 109.470 3.000
PTY H332 C33 C34 109.470 3.000
PTY C33 C34 H341 109.470 3.000
PTY C33 C34 H342 109.470 3.000
PTY C33 C34 C35 111.000 3.000
PTY H341 C34 H342 107.900 3.000
PTY H341 C34 C35 109.470 3.000
PTY H342 C34 C35 109.470 3.000
PTY C34 C35 H351 109.470 3.000
PTY C34 C35 H352 109.470 3.000
PTY C34 C35 C36 111.000 3.000
PTY H351 C35 H352 107.900 3.000
PTY H351 C35 C36 109.470 3.000
PTY H352 C35 C36 109.470 3.000
PTY C35 C36 H361 109.470 3.000
PTY C35 C36 H362 109.470 3.000
PTY C35 C36 C37 111.000 3.000
PTY H361 C36 H362 107.900 3.000
PTY H361 C36 C37 109.470 3.000
PTY H362 C36 C37 109.470 3.000
PTY C36 C37 H371 109.470 3.000
PTY C36 C37 H372 109.470 3.000
PTY C36 C37 C38 111.000 3.000
PTY H371 C37 H372 107.900 3.000
PTY H371 C37 C38 109.470 3.000
PTY H372 C37 C38 109.470 3.000
PTY C37 C38 H381 109.470 3.000
PTY C37 C38 H382 109.470 3.000
PTY C37 C38 C39 111.000 3.000
PTY H381 C38 H382 107.900 3.000
PTY H381 C38 C39 109.470 3.000
PTY H382 C38 C39 109.470 3.000
PTY C38 C39 H391 109.470 3.000
PTY C38 C39 H392 109.470 3.000
PTY C38 C39 C40 111.000 3.000
PTY H391 C39 H392 107.900 3.000
PTY H391 C39 C40 109.470 3.000
PTY H392 C39 C40 109.470 3.000
PTY C39 C40 H401 109.470 3.000
PTY C39 C40 H402 109.470 3.000
PTY C39 C40 C41 111.000 3.000
PTY H401 C40 H402 107.900 3.000
PTY H401 C40 C41 109.470 3.000
PTY H402 C40 C41 109.470 3.000
PTY C40 C41 H411 109.470 3.000
PTY C40 C41 H412 109.470 3.000
PTY C40 C41 C42 111.000 3.000
PTY H411 C41 H412 107.900 3.000
PTY H411 C41 C42 109.470 3.000
PTY H412 C41 C42 109.470 3.000
PTY C41 C42 H421 109.470 3.000
PTY C41 C42 H422 109.470 3.000
PTY C41 C42 C43 111.000 3.000
PTY H421 C42 H422 107.900 3.000
PTY H421 C42 C43 109.470 3.000
PTY H422 C42 C43 109.470 3.000
PTY C42 C43 H431 109.470 3.000
PTY C42 C43 H432 109.470 3.000
PTY C42 C43 C44 111.000 3.000
PTY H431 C43 H432 107.900 3.000
PTY H431 C43 C44 109.470 3.000
PTY H432 C43 C44 109.470 3.000
PTY C43 C44 H443 109.470 3.000
PTY C43 C44 H442 109.470 3.000
PTY C43 C44 H441 109.470 3.000
PTY H443 C44 H442 109.470 3.000
PTY H443 C44 H441 109.470 3.000
PTY H442 C44 H441 109.470 3.000
PTY C6 O7 C8 111.800 3.000
PTY O7 C8 O10 119.000 3.000
PTY O7 C8 C11 120.000 3.000
PTY O10 C8 C11 120.500 3.000
PTY C8 C11 H111 109.470 3.000
PTY C8 C11 H112 109.470 3.000
PTY C8 C11 C12 109.470 3.000
PTY H111 C11 H112 107.900 3.000
PTY H111 C11 C12 109.470 3.000
PTY H112 C11 C12 109.470 3.000
PTY C11 C12 H121 109.470 3.000
PTY C11 C12 H122 109.470 3.000
PTY C11 C12 C13 111.000 3.000
PTY H121 C12 H122 107.900 3.000
PTY H121 C12 C13 109.470 3.000
PTY H122 C12 C13 109.470 3.000
PTY C12 C13 H131 109.470 3.000
PTY C12 C13 H132 109.470 3.000
PTY C12 C13 C14 111.000 3.000
PTY H131 C13 H132 107.900 3.000
PTY H131 C13 C14 109.470 3.000
PTY H132 C13 C14 109.470 3.000
PTY C13 C14 H141 109.470 3.000
PTY C13 C14 H142 109.470 3.000
PTY C13 C14 C15 111.000 3.000
PTY H141 C14 H142 107.900 3.000
PTY H141 C14 C15 109.470 3.000
PTY H142 C14 C15 109.470 3.000
PTY C14 C15 H151 109.470 3.000
PTY C14 C15 H152 109.470 3.000
PTY C14 C15 C16 111.000 3.000
PTY H151 C15 H152 107.900 3.000
PTY H151 C15 C16 109.470 3.000
PTY H152 C15 C16 109.470 3.000
PTY C15 C16 H161 109.470 3.000
PTY C15 C16 H162 109.470 3.000
PTY C15 C16 C17 111.000 3.000
PTY H161 C16 H162 107.900 3.000
PTY H161 C16 C17 109.470 3.000
PTY H162 C16 C17 109.470 3.000
PTY C16 C17 H171 109.470 3.000
PTY C16 C17 H172 109.470 3.000
PTY C16 C17 C18 111.000 3.000
PTY H171 C17 H172 107.900 3.000
PTY H171 C17 C18 109.470 3.000
PTY H172 C17 C18 109.470 3.000
PTY C17 C18 H181 109.470 3.000
PTY C17 C18 H182 109.470 3.000
PTY C17 C18 C19 111.000 3.000
PTY H181 C18 H182 107.900 3.000
PTY H181 C18 C19 109.470 3.000
PTY H182 C18 C19 109.470 3.000
PTY C18 C19 H191 109.470 3.000
PTY C18 C19 H192 109.470 3.000
PTY C18 C19 C20 111.000 3.000
PTY H191 C19 H192 107.900 3.000
PTY H191 C19 C20 109.470 3.000
PTY H192 C19 C20 109.470 3.000
PTY C19 C20 H201 109.470 3.000
PTY C19 C20 H202 109.470 3.000
PTY C19 C20 C21 111.000 3.000
PTY H201 C20 H202 107.900 3.000
PTY H201 C20 C21 109.470 3.000
PTY H202 C20 C21 109.470 3.000
PTY C20 C21 H211 109.470 3.000
PTY C20 C21 H212 109.470 3.000
PTY C20 C21 C22 111.000 3.000
PTY H211 C21 H212 107.900 3.000
PTY H211 C21 C22 109.470 3.000
PTY H212 C21 C22 109.470 3.000
PTY C21 C22 H221 109.470 3.000
PTY C21 C22 H222 109.470 3.000
PTY C21 C22 C23 111.000 3.000
PTY H221 C22 H222 107.900 3.000
PTY H221 C22 C23 109.470 3.000
PTY H222 C22 C23 109.470 3.000
PTY C22 C23 H231 109.470 3.000
PTY C22 C23 H232 109.470 3.000
PTY C22 C23 C24 111.000 3.000
PTY H231 C23 H232 107.900 3.000
PTY H231 C23 C24 109.470 3.000
PTY H232 C23 C24 109.470 3.000
PTY C23 C24 H241 109.470 3.000
PTY C23 C24 H242 109.470 3.000
PTY C23 C24 C25 111.000 3.000
PTY H241 C24 H242 107.900 3.000
PTY H241 C24 C25 109.470 3.000
PTY H242 C24 C25 109.470 3.000
PTY C24 C25 H251 109.470 3.000
PTY C24 C25 H252 109.470 3.000
PTY C24 C25 C26 111.000 3.000
PTY H251 C25 H252 107.900 3.000
PTY H251 C25 C26 109.470 3.000
PTY H252 C25 C26 109.470 3.000
PTY C25 C26 H261 109.470 3.000
PTY C25 C26 H262 109.470 3.000
PTY C25 C26 C27 111.000 3.000
PTY H261 C26 H262 107.900 3.000
PTY H261 C26 C27 109.470 3.000
PTY H262 C26 C27 109.470 3.000
PTY C26 C27 H271 109.470 3.000
PTY C26 C27 H272 109.470 3.000
PTY C26 C27 C28 111.000 3.000
PTY H271 C27 H272 107.900 3.000
PTY H271 C27 C28 109.470 3.000
PTY H272 C27 C28 109.470 3.000
PTY C27 C28 H281 109.470 3.000
PTY C27 C28 H282 109.470 3.000
PTY C27 C28 C29 111.000 3.000
PTY H281 C28 H282 107.900 3.000
PTY H281 C28 C29 109.470 3.000
PTY H282 C28 C29 109.470 3.000
PTY C28 C29 H293 109.470 3.000
PTY C28 C29 H292 109.470 3.000
PTY C28 C29 H291 109.470 3.000
PTY H293 C29 H292 109.470 3.000
PTY H293 C29 H291 109.470 3.000
PTY H292 C29 H291 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
PTY var_1 O13 P1 O11 C3 60.018 20.000 1
PTY var_2 P1 O11 C3 C2 179.992 20.000 1
PTY var_3 O11 C3 C2 N1 59.955 20.000 3
PTY var_4 C3 C2 N1 HN11 -179.997 20.000 1
PTY var_5 O13 P1 O14 C5 -60.056 20.000 1
PTY var_6 P1 O14 C5 C6 -179.986 20.000 1
PTY var_7 O14 C5 C6 O7 63.246 20.000 3
PTY var_8 C5 C6 C1 O4 179.995 20.000 3
PTY var_9 C6 C1 O4 C30 -179.993 20.000 1
PTY var_10 C1 O4 C30 C31 179.960 20.000 1
PTY var_11 O4 C30 C31 C32 179.996 20.000 3
PTY var_12 C30 C31 C32 C33 -179.959 20.000 3
PTY var_13 C31 C32 C33 C34 -179.963 20.000 3
PTY var_14 C32 C33 C34 C35 179.995 20.000 3
PTY var_15 C33 C34 C35 C36 179.988 20.000 3
PTY var_16 C34 C35 C36 C37 179.993 20.000 3
PTY var_17 C35 C36 C37 C38 179.930 20.000 3
PTY var_18 C36 C37 C38 C39 -179.988 20.000 3
PTY var_19 C37 C38 C39 C40 -179.913 20.000 3
PTY var_20 C38 C39 C40 C41 180.000 20.000 3
PTY var_21 C39 C40 C41 C42 180.000 20.000 3
PTY var_22 C40 C41 C42 C43 180.000 20.000 3
PTY var_23 C41 C42 C43 C44 179.962 20.000 3
PTY var_24 C42 C43 C44 H441 179.993 20.000 3
PTY var_25 C5 C6 O7 C8 88.881 20.000 1
PTY var_26 C6 O7 C8 C11 179.986 20.000 1
PTY var_27 O7 C8 C11 C12 -179.984 20.000 3
PTY var_28 C8 C11 C12 C13 -179.985 20.000 3
PTY var_29 C11 C12 C13 C14 -179.988 20.000 3
PTY var_30 C12 C13 C14 C15 -179.997 20.000 3
PTY var_31 C13 C14 C15 C16 179.976 20.000 3
PTY var_32 C14 C15 C16 C17 -179.992 20.000 3
PTY var_33 C15 C16 C17 C18 180.000 20.000 3
PTY var_34 C16 C17 C18 C19 179.980 20.000 3
PTY var_35 C17 C18 C19 C20 -179.965 20.000 3
PTY var_36 C18 C19 C20 C21 -179.968 20.000 3
PTY var_37 C19 C20 C21 C22 -179.988 20.000 3
PTY var_38 C20 C21 C22 C23 -179.985 20.000 3
PTY var_39 C21 C22 C23 C24 179.988 20.000 3
PTY var_40 C22 C23 C24 C25 179.973 20.000 3
PTY var_41 C23 C24 C25 C26 180.000 20.000 3
PTY var_42 C24 C25 C26 C27 -179.985 20.000 3
PTY var_43 C25 C26 C27 C28 -179.988 20.000 3
PTY var_44 C26 C27 C28 C29 179.997 20.000 3
PTY var_45 C27 C28 C29 H291 -179.998 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
PTY chir_01 C6 C1 C5 O7 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
PTY plan-1 C8 0.020
PTY plan-1 O7 0.020
PTY plan-1 O10 0.020
PTY plan-1 C11 0.020
PTY plan-2 C30 0.020
PTY plan-2 O4 0.020
PTY plan-2 C31 0.020
PTY plan-2 O30 0.020
PTY plan-3 N1 0.020
PTY plan-3 C2 0.020
PTY plan-3 HN11 0.020
PTY plan-3 HN12 0.020
# ------------------------------------------------------
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