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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
PEF PEF 'DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANO' non-polymer 120 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEF
#
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
PEF O2P O OP -0.500 0.000 0.000 0.000
PEF P P P 0.000 -0.826 0.269 -1.202
PEF O1P O OP -0.500 -0.064 1.124 -2.144
PEF O4P O O2 0.000 -1.196 -1.124 -1.920
PEF C4 C CH2 0.000 0.039 -1.743 -2.282
PEF H41 H H 0.000 0.636 -1.916 -1.385
PEF H42 H H 0.000 0.588 -1.089 -2.963
PEF C5 C CH2 0.000 -0.244 -3.078 -2.974
PEF H51 H H 0.000 -0.793 -3.732 -2.292
PEF H52 H H 0.000 0.700 -3.552 -3.249
PEF N N NH2 0.000 -1.047 -2.845 -4.182
PEF HN2 H H 0.000 -1.323 -1.904 -4.438
PEF HN1 H H 0.000 -1.329 -3.622 -4.767
PEF O3P O O2 0.000 -2.179 1.025 -0.766
PEF C1 C CH2 0.000 -1.785 2.245 -0.138
PEF H11 H H 0.000 -1.213 2.849 -0.846
PEF H12 H H 0.000 -1.165 2.022 0.733
PEF C2 C CH1 0.000 -3.030 3.016 0.304
PEF H21 H H 0.000 -2.712 3.964 0.759
PEF O2 O O2 -0.500 -3.773 2.217 1.334
PEF C10 C C 0.000 -3.542 2.303 2.560
PEF O4 O O -0.500 -2.656 3.082 2.976
PEF C11 C CH2 0.000 -4.330 1.468 3.535
PEF H112 H H 0.000 -4.182 0.409 3.311
PEF H111 H H 0.000 -5.391 1.711 3.448
PEF C12 C CH2 0.000 -3.854 1.761 4.959
PEF H122 H H 0.000 -4.003 2.819 5.181
PEF H121 H H 0.000 -2.792 1.518 5.044
PEF C13 C CH2 0.000 -4.653 0.912 5.949
PEF H132 H H 0.000 -4.504 -0.146 5.725
PEF H131 H H 0.000 -5.714 1.155 5.862
PEF C14 C CH2 0.000 -4.176 1.205 7.373
PEF H142 H H 0.000 -4.325 2.264 7.595
PEF H141 H H 0.000 -3.115 0.962 7.458
PEF C15 C CH2 0.000 -4.976 0.358 8.363
PEF H152 H H 0.000 -4.828 -0.701 8.138
PEF H151 H H 0.000 -6.037 0.602 8.276
PEF C16 C CH2 0.000 -4.499 0.650 9.788
PEF H162 H H 0.000 -4.646 1.709 10.010
PEF H161 H H 0.000 -3.438 0.406 9.872
PEF C17 C CH2 0.000 -5.299 -0.198 10.778
PEF H172 H H 0.000 -5.151 -1.256 10.554
PEF H171 H H 0.000 -6.360 0.046 10.691
PEF C18 C CH2 0.000 -4.822 0.095 12.202
PEF H182 H H 0.000 -4.971 1.154 12.424
PEF H181 H H 0.000 -3.761 -0.148 12.287
PEF C19 C CH2 0.000 -5.623 -0.753 13.192
PEF H192 H H 0.000 -5.474 -1.811 12.968
PEF H191 H H 0.000 -6.684 -0.509 13.105
PEF C20 C CH2 0.000 -5.146 -0.460 14.617
PEF H202 H H 0.000 -5.294 0.599 14.839
PEF H201 H H 0.000 -4.085 -0.703 14.702
PEF C21 C CH2 0.000 -5.947 -1.308 15.607
PEF H212 H H 0.000 -5.799 -2.366 15.382
PEF H211 H H 0.000 -7.007 -1.064 15.520
PEF C22 C CH2 0.000 -5.470 -1.016 17.031
PEF H222 H H 0.000 -5.617 0.043 17.254
PEF H221 H H 0.000 -4.408 -1.260 17.116
PEF C23 C CH2 0.000 -6.270 -1.864 18.021
PEF H232 H H 0.000 -6.121 -2.922 17.797
PEF H231 H H 0.000 -7.331 -1.620 17.934
PEF C24 C CH2 0.000 -5.793 -1.571 19.445
PEF H242 H H 0.000 -5.943 -0.512 19.667
PEF H241 H H 0.000 -4.732 -1.813 19.530
PEF C25 C CH3 0.000 -6.593 -2.419 20.435
PEF H253 H H 0.000 -7.624 -2.185 20.355
PEF H251 H H 0.000 -6.449 -3.448 20.221
PEF H252 H H 0.000 -6.264 -2.219 21.423
PEF C3 C CH2 0.000 -3.897 3.328 -0.917
PEF H31 H H 0.000 -3.309 3.947 -1.598
PEF H32 H H 0.000 -4.769 3.891 -0.576
PEF O3 O O2 -0.500 -4.349 2.088 -1.631
PEF C30 C C 0.000 -5.067 2.114 -2.655
PEF O5 O O -0.500 -5.440 3.210 -3.129
PEF C31 C CH2 0.000 -5.483 0.827 -3.317
PEF H312 H H 0.000 -6.053 0.222 -2.609
PEF H311 H H 0.000 -4.594 0.276 -3.631
PEF C32 C CH2 0.000 -6.350 1.138 -4.539
PEF H322 H H 0.000 -5.778 1.744 -5.245
PEF H321 H H 0.000 -7.238 1.689 -4.224
PEF C33 C CH2 0.000 -6.771 -0.170 -5.212
PEF H332 H H 0.000 -7.342 -0.775 -4.505
PEF H331 H H 0.000 -5.881 -0.721 -5.525
PEF C34 C CH2 0.000 -7.637 0.141 -6.434
PEF H342 H H 0.000 -7.064 0.747 -7.140
PEF H341 H H 0.000 -8.525 0.693 -6.119
PEF C35 C CH2 0.000 -8.058 -1.166 -7.107
PEF H352 H H 0.000 -8.629 -1.771 -6.399
PEF H351 H H 0.000 -7.169 -1.716 -7.421
PEF C36 C CH2 0.000 -8.925 -0.855 -8.328
PEF H362 H H 0.000 -8.354 -0.249 -9.034
PEF H361 H H 0.000 -9.813 -0.304 -8.013
PEF C37 C CH2 0.000 -9.346 -2.163 -9.001
PEF H372 H H 0.000 -9.916 -2.768 -8.293
PEF H371 H H 0.000 -8.456 -2.713 -9.315
PEF C38 C CH2 0.000 -10.214 -1.852 -10.223
PEF H382 H H 0.000 -9.643 -1.246 -10.929
PEF H381 H H 0.000 -11.102 -1.301 -9.907
PEF C39 C CH2 0.000 -10.635 -3.159 -10.896
PEF H392 H H 0.000 -11.206 -3.765 -10.188
PEF H391 H H 0.000 -9.746 -3.710 -11.209
PEF C40 C CH2 0.000 -11.502 -2.848 -12.118
PEF H402 H H 0.000 -10.930 -2.242 -12.823
PEF H401 H H 0.000 -12.390 -2.297 -11.802
PEF C41 C CH2 0.000 -11.924 -4.155 -12.790
PEF H412 H H 0.000 -12.494 -4.761 -12.083
PEF H411 H H 0.000 -11.034 -4.706 -13.104
PEF C42 C CH2 0.000 -12.790 -3.844 -14.012
PEF H422 H H 0.000 -12.219 -3.238 -14.718
PEF H421 H H 0.000 -13.679 -3.293 -13.697
PEF C43 C CH2 0.000 -13.212 -5.152 -14.685
PEF H432 H H 0.000 -13.782 -5.758 -13.978
PEF H431 H H 0.000 -12.322 -5.703 -15.000
PEF C44 C CH2 0.000 -14.079 -4.840 -15.906
PEF H442 H H 0.000 -13.507 -4.234 -16.612
PEF H441 H H 0.000 -14.967 -4.289 -15.590
PEF C45 C CH3 0.000 -14.501 -6.149 -16.580
PEF H453 H H 0.000 -13.640 -6.687 -16.887
PEF H451 H H 0.000 -15.057 -6.739 -15.896
PEF H452 H H 0.000 -15.102 -5.937 -17.427
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
PEF O2P n/a P START
PEF P O2P O3P .
PEF O1P P . .
PEF O4P P C4 .
PEF C4 O4P C5 .
PEF H41 C4 . .
PEF H42 C4 . .
PEF C5 C4 N .
PEF H51 C5 . .
PEF H52 C5 . .
PEF N C5 HN1 .
PEF HN2 N . .
PEF HN1 N . .
PEF O3P P C1 .
PEF C1 O3P C2 .
PEF H11 C1 . .
PEF H12 C1 . .
PEF C2 C1 C3 .
PEF H21 C2 . .
PEF O2 C2 C10 .
PEF C10 O2 C11 .
PEF O4 C10 . .
PEF C11 C10 C12 .
PEF H112 C11 . .
PEF H111 C11 . .
PEF C12 C11 C13 .
PEF H122 C12 . .
PEF H121 C12 . .
PEF C13 C12 C14 .
PEF H132 C13 . .
PEF H131 C13 . .
PEF C14 C13 C15 .
PEF H142 C14 . .
PEF H141 C14 . .
PEF C15 C14 C16 .
PEF H152 C15 . .
PEF H151 C15 . .
PEF C16 C15 C17 .
PEF H162 C16 . .
PEF H161 C16 . .
PEF C17 C16 C18 .
PEF H172 C17 . .
PEF H171 C17 . .
PEF C18 C17 C19 .
PEF H182 C18 . .
PEF H181 C18 . .
PEF C19 C18 C20 .
PEF H192 C19 . .
PEF H191 C19 . .
PEF C20 C19 C21 .
PEF H202 C20 . .
PEF H201 C20 . .
PEF C21 C20 C22 .
PEF H212 C21 . .
PEF H211 C21 . .
PEF C22 C21 C23 .
PEF H222 C22 . .
PEF H221 C22 . .
PEF C23 C22 C24 .
PEF H232 C23 . .
PEF H231 C23 . .
PEF C24 C23 C25 .
PEF H242 C24 . .
PEF H241 C24 . .
PEF C25 C24 H252 .
PEF H253 C25 . .
PEF H251 C25 . .
PEF H252 C25 . .
PEF C3 C2 O3 .
PEF H31 C3 . .
PEF H32 C3 . .
PEF O3 C3 C30 .
PEF C30 O3 C31 .
PEF O5 C30 . .
PEF C31 C30 C32 .
PEF H312 C31 . .
PEF H311 C31 . .
PEF C32 C31 C33 .
PEF H322 C32 . .
PEF H321 C32 . .
PEF C33 C32 C34 .
PEF H332 C33 . .
PEF H331 C33 . .
PEF C34 C33 C35 .
PEF H342 C34 . .
PEF H341 C34 . .
PEF C35 C34 C36 .
PEF H352 C35 . .
PEF H351 C35 . .
PEF C36 C35 C37 .
PEF H362 C36 . .
PEF H361 C36 . .
PEF C37 C36 C38 .
PEF H372 C37 . .
PEF H371 C37 . .
PEF C38 C37 C39 .
PEF H382 C38 . .
PEF H381 C38 . .
PEF C39 C38 C40 .
PEF H392 C39 . .
PEF H391 C39 . .
PEF C40 C39 C41 .
PEF H402 C40 . .
PEF H401 C40 . .
PEF C41 C40 C42 .
PEF H412 C41 . .
PEF H411 C41 . .
PEF C42 C41 C43 .
PEF H422 C42 . .
PEF H421 C42 . .
PEF C43 C42 C44 .
PEF H432 C43 . .
PEF H431 C43 . .
PEF C44 C43 C45 .
PEF H442 C44 . .
PEF H441 C44 . .
PEF C45 C44 H452 .
PEF H453 C45 . .
PEF H451 C45 . .
PEF H452 C45 . 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
PEF C2 C1 single 1.524 0.020
PEF C3 C2 single 1.524 0.020
PEF O2 C2 single 1.426 0.020
PEF H21 C2 single 1.099 0.020
PEF C1 O3P single 1.426 0.020
PEF H11 C1 single 1.092 0.020
PEF H12 C1 single 1.092 0.020
PEF N C5 single 1.450 0.020
PEF HN1 N single 1.010 0.020
PEF HN2 N single 1.010 0.020
PEF O3 C3 single 1.426 0.020
PEF H31 C3 single 1.092 0.020
PEF H32 C3 single 1.092 0.020
PEF C5 C4 single 1.524 0.020
PEF C4 O4P single 1.426 0.020
PEF H41 C4 single 1.092 0.020
PEF H42 C4 single 1.092 0.020
PEF H51 C5 single 1.092 0.020
PEF H52 C5 single 1.092 0.020
PEF C11 C10 single 1.510 0.020
PEF O4 C10 deloc 1.220 0.020
PEF C10 O2 deloc 1.454 0.020
PEF C12 C11 single 1.524 0.020
PEF H112 C11 single 1.092 0.020
PEF H111 C11 single 1.092 0.020
PEF C13 C12 single 1.524 0.020
PEF H122 C12 single 1.092 0.020
PEF H121 C12 single 1.092 0.020
PEF C14 C13 single 1.524 0.020
PEF H132 C13 single 1.092 0.020
PEF H131 C13 single 1.092 0.020
PEF C15 C14 single 1.524 0.020
PEF H142 C14 single 1.092 0.020
PEF H141 C14 single 1.092 0.020
PEF C16 C15 single 1.524 0.020
PEF H152 C15 single 1.092 0.020
PEF H151 C15 single 1.092 0.020
PEF C17 C16 single 1.524 0.020
PEF H162 C16 single 1.092 0.020
PEF H161 C16 single 1.092 0.020
PEF C18 C17 single 1.524 0.020
PEF H172 C17 single 1.092 0.020
PEF H171 C17 single 1.092 0.020
PEF C19 C18 single 1.524 0.020
PEF H182 C18 single 1.092 0.020
PEF H181 C18 single 1.092 0.020
PEF C20 C19 single 1.524 0.020
PEF H192 C19 single 1.092 0.020
PEF H191 C19 single 1.092 0.020
PEF C21 C20 single 1.524 0.020
PEF H202 C20 single 1.092 0.020
PEF H201 C20 single 1.092 0.020
PEF C22 C21 single 1.524 0.020
PEF H212 C21 single 1.092 0.020
PEF H211 C21 single 1.092 0.020
PEF C23 C22 single 1.524 0.020
PEF H222 C22 single 1.092 0.020
PEF H221 C22 single 1.092 0.020
PEF C24 C23 single 1.524 0.020
PEF H232 C23 single 1.092 0.020
PEF H231 C23 single 1.092 0.020
PEF C25 C24 single 1.513 0.020
PEF H242 C24 single 1.092 0.020
PEF H241 C24 single 1.092 0.020
PEF H252 C25 single 1.059 0.020
PEF H251 C25 single 1.059 0.020
PEF H253 C25 single 1.059 0.020
PEF C31 C30 single 1.510 0.020
PEF O5 C30 deloc 1.220 0.020
PEF C30 O3 deloc 1.454 0.020
PEF C32 C31 single 1.524 0.020
PEF H312 C31 single 1.092 0.020
PEF H311 C31 single 1.092 0.020
PEF C33 C32 single 1.524 0.020
PEF H322 C32 single 1.092 0.020
PEF H321 C32 single 1.092 0.020
PEF C34 C33 single 1.524 0.020
PEF H332 C33 single 1.092 0.020
PEF H331 C33 single 1.092 0.020
PEF C35 C34 single 1.524 0.020
PEF H342 C34 single 1.092 0.020
PEF H341 C34 single 1.092 0.020
PEF C36 C35 single 1.524 0.020
PEF H352 C35 single 1.092 0.020
PEF H351 C35 single 1.092 0.020
PEF C37 C36 single 1.524 0.020
PEF H362 C36 single 1.092 0.020
PEF H361 C36 single 1.092 0.020
PEF C38 C37 single 1.524 0.020
PEF H372 C37 single 1.092 0.020
PEF H371 C37 single 1.092 0.020
PEF C39 C38 single 1.524 0.020
PEF H382 C38 single 1.092 0.020
PEF H381 C38 single 1.092 0.020
PEF C40 C39 single 1.524 0.020
PEF H392 C39 single 1.092 0.020
PEF H391 C39 single 1.092 0.020
PEF C41 C40 single 1.524 0.020
PEF H402 C40 single 1.092 0.020
PEF H401 C40 single 1.092 0.020
PEF C42 C41 single 1.524 0.020
PEF H412 C41 single 1.092 0.020
PEF H411 C41 single 1.092 0.020
PEF C43 C42 single 1.524 0.020
PEF H422 C42 single 1.092 0.020
PEF H421 C42 single 1.092 0.020
PEF C44 C43 single 1.524 0.020
PEF H432 C43 single 1.092 0.020
PEF H431 C43 single 1.092 0.020
PEF C45 C44 single 1.513 0.020
PEF H442 C44 single 1.092 0.020
PEF H441 C44 single 1.092 0.020
PEF H452 C45 single 1.059 0.020
PEF H451 C45 single 1.059 0.020
PEF H453 C45 single 1.059 0.020
PEF O1P P deloc 1.510 0.020
PEF P O2P deloc 1.510 0.020
PEF O3P P single 1.610 0.020
PEF O4P P single 1.610 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
PEF O2P P O1P 119.900 3.000
PEF O2P P O4P 108.200 3.000
PEF O2P P O3P 108.200 3.000
PEF O1P P O4P 108.200 3.000
PEF O1P P O3P 108.200 3.000
PEF O4P P O3P 102.600 3.000
PEF P O4P C4 120.500 3.000
PEF O4P C4 H41 109.470 3.000
PEF O4P C4 H42 109.470 3.000
PEF O4P C4 C5 109.470 3.000
PEF H41 C4 H42 107.900 3.000
PEF H41 C4 C5 109.470 3.000
PEF H42 C4 C5 109.470 3.000
PEF C4 C5 H51 109.470 3.000
PEF C4 C5 H52 109.470 3.000
PEF C4 C5 N 109.470 3.000
PEF H51 C5 H52 107.900 3.000
PEF H51 C5 N 109.470 3.000
PEF H52 C5 N 109.470 3.000
PEF C5 N HN2 120.000 3.000
PEF C5 N HN1 120.000 3.000
PEF HN2 N HN1 120.000 3.000
PEF P O3P C1 120.500 3.000
PEF O3P C1 H11 109.470 3.000
PEF O3P C1 H12 109.470 3.000
PEF O3P C1 C2 109.470 3.000
PEF H11 C1 H12 107.900 3.000
PEF H11 C1 C2 109.470 3.000
PEF H12 C1 C2 109.470 3.000
PEF C1 C2 H21 108.340 3.000
PEF C1 C2 O2 109.470 3.000
PEF C1 C2 C3 109.470 3.000
PEF H21 C2 O2 109.470 3.000
PEF H21 C2 C3 108.340 3.000
PEF O2 C2 C3 109.470 3.000
PEF C2 O2 C10 111.800 3.000
PEF O2 C10 O4 119.000 3.000
PEF O2 C10 C11 120.000 3.000
PEF O4 C10 C11 120.500 3.000
PEF C10 C11 H112 109.470 3.000
PEF C10 C11 H111 109.470 3.000
PEF C10 C11 C12 109.470 3.000
PEF H112 C11 H111 107.900 3.000
PEF H112 C11 C12 109.470 3.000
PEF H111 C11 C12 109.470 3.000
PEF C11 C12 H122 109.470 3.000
PEF C11 C12 H121 109.470 3.000
PEF C11 C12 C13 111.000 3.000
PEF H122 C12 H121 107.900 3.000
PEF H122 C12 C13 109.470 3.000
PEF H121 C12 C13 109.470 3.000
PEF C12 C13 H132 109.470 3.000
PEF C12 C13 H131 109.470 3.000
PEF C12 C13 C14 111.000 3.000
PEF H132 C13 H131 107.900 3.000
PEF H132 C13 C14 109.470 3.000
PEF H131 C13 C14 109.470 3.000
PEF C13 C14 H142 109.470 3.000
PEF C13 C14 H141 109.470 3.000
PEF C13 C14 C15 111.000 3.000
PEF H142 C14 H141 107.900 3.000
PEF H142 C14 C15 109.470 3.000
PEF H141 C14 C15 109.470 3.000
PEF C14 C15 H152 109.470 3.000
PEF C14 C15 H151 109.470 3.000
PEF C14 C15 C16 111.000 3.000
PEF H152 C15 H151 107.900 3.000
PEF H152 C15 C16 109.470 3.000
PEF H151 C15 C16 109.470 3.000
PEF C15 C16 H162 109.470 3.000
PEF C15 C16 H161 109.470 3.000
PEF C15 C16 C17 111.000 3.000
PEF H162 C16 H161 107.900 3.000
PEF H162 C16 C17 109.470 3.000
PEF H161 C16 C17 109.470 3.000
PEF C16 C17 H172 109.470 3.000
PEF C16 C17 H171 109.470 3.000
PEF C16 C17 C18 111.000 3.000
PEF H172 C17 H171 107.900 3.000
PEF H172 C17 C18 109.470 3.000
PEF H171 C17 C18 109.470 3.000
PEF C17 C18 H182 109.470 3.000
PEF C17 C18 H181 109.470 3.000
PEF C17 C18 C19 111.000 3.000
PEF H182 C18 H181 107.900 3.000
PEF H182 C18 C19 109.470 3.000
PEF H181 C18 C19 109.470 3.000
PEF C18 C19 H192 109.470 3.000
PEF C18 C19 H191 109.470 3.000
PEF C18 C19 C20 111.000 3.000
PEF H192 C19 H191 107.900 3.000
PEF H192 C19 C20 109.470 3.000
PEF H191 C19 C20 109.470 3.000
PEF C19 C20 H202 109.470 3.000
PEF C19 C20 H201 109.470 3.000
PEF C19 C20 C21 111.000 3.000
PEF H202 C20 H201 107.900 3.000
PEF H202 C20 C21 109.470 3.000
PEF H201 C20 C21 109.470 3.000
PEF C20 C21 H212 109.470 3.000
PEF C20 C21 H211 109.470 3.000
PEF C20 C21 C22 111.000 3.000
PEF H212 C21 H211 107.900 3.000
PEF H212 C21 C22 109.470 3.000
PEF H211 C21 C22 109.470 3.000
PEF C21 C22 H222 109.470 3.000
PEF C21 C22 H221 109.470 3.000
PEF C21 C22 C23 111.000 3.000
PEF H222 C22 H221 107.900 3.000
PEF H222 C22 C23 109.470 3.000
PEF H221 C22 C23 109.470 3.000
PEF C22 C23 H232 109.470 3.000
PEF C22 C23 H231 109.470 3.000
PEF C22 C23 C24 111.000 3.000
PEF H232 C23 H231 107.900 3.000
PEF H232 C23 C24 109.470 3.000
PEF H231 C23 C24 109.470 3.000
PEF C23 C24 H242 109.470 3.000
PEF C23 C24 H241 109.470 3.000
PEF C23 C24 C25 111.000 3.000
PEF H242 C24 H241 107.900 3.000
PEF H242 C24 C25 109.470 3.000
PEF H241 C24 C25 109.470 3.000
PEF C24 C25 H253 109.470 3.000
PEF C24 C25 H251 109.470 3.000
PEF C24 C25 H252 109.470 3.000
PEF H253 C25 H251 109.470 3.000
PEF H253 C25 H252 109.470 3.000
PEF H251 C25 H252 109.470 3.000
PEF C2 C3 H31 109.470 3.000
PEF C2 C3 H32 109.470 3.000
PEF C2 C3 O3 109.470 3.000
PEF H31 C3 H32 107.900 3.000
PEF H31 C3 O3 109.470 3.000
PEF H32 C3 O3 109.470 3.000
PEF C3 O3 C30 120.000 3.000
PEF O3 C30 O5 119.000 3.000
PEF O3 C30 C31 120.000 3.000
PEF O5 C30 C31 120.500 3.000
PEF C30 C31 H312 109.470 3.000
PEF C30 C31 H311 109.470 3.000
PEF C30 C31 C32 109.470 3.000
PEF H312 C31 H311 107.900 3.000
PEF H312 C31 C32 109.470 3.000
PEF H311 C31 C32 109.470 3.000
PEF C31 C32 H322 109.470 3.000
PEF C31 C32 H321 109.470 3.000
PEF C31 C32 C33 111.000 3.000
PEF H322 C32 H321 107.900 3.000
PEF H322 C32 C33 109.470 3.000
PEF H321 C32 C33 109.470 3.000
PEF C32 C33 H332 109.470 3.000
PEF C32 C33 H331 109.470 3.000
PEF C32 C33 C34 111.000 3.000
PEF H332 C33 H331 107.900 3.000
PEF H332 C33 C34 109.470 3.000
PEF H331 C33 C34 109.470 3.000
PEF C33 C34 H342 109.470 3.000
PEF C33 C34 H341 109.470 3.000
PEF C33 C34 C35 111.000 3.000
PEF H342 C34 H341 107.900 3.000
PEF H342 C34 C35 109.470 3.000
PEF H341 C34 C35 109.470 3.000
PEF C34 C35 H352 109.470 3.000
PEF C34 C35 H351 109.470 3.000
PEF C34 C35 C36 111.000 3.000
PEF H352 C35 H351 107.900 3.000
PEF H352 C35 C36 109.470 3.000
PEF H351 C35 C36 109.470 3.000
PEF C35 C36 H362 109.470 3.000
PEF C35 C36 H361 109.470 3.000
PEF C35 C36 C37 111.000 3.000
PEF H362 C36 H361 107.900 3.000
PEF H362 C36 C37 109.470 3.000
PEF H361 C36 C37 109.470 3.000
PEF C36 C37 H372 109.470 3.000
PEF C36 C37 H371 109.470 3.000
PEF C36 C37 C38 111.000 3.000
PEF H372 C37 H371 107.900 3.000
PEF H372 C37 C38 109.470 3.000
PEF H371 C37 C38 109.470 3.000
PEF C37 C38 H382 109.470 3.000
PEF C37 C38 H381 109.470 3.000
PEF C37 C38 C39 111.000 3.000
PEF H382 C38 H381 107.900 3.000
PEF H382 C38 C39 109.470 3.000
PEF H381 C38 C39 109.470 3.000
PEF C38 C39 H392 109.470 3.000
PEF C38 C39 H391 109.470 3.000
PEF C38 C39 C40 111.000 3.000
PEF H392 C39 H391 107.900 3.000
PEF H392 C39 C40 109.470 3.000
PEF H391 C39 C40 109.470 3.000
PEF C39 C40 H402 109.470 3.000
PEF C39 C40 H401 109.470 3.000
PEF C39 C40 C41 111.000 3.000
PEF H402 C40 H401 107.900 3.000
PEF H402 C40 C41 109.470 3.000
PEF H401 C40 C41 109.470 3.000
PEF C40 C41 H412 109.470 3.000
PEF C40 C41 H411 109.470 3.000
PEF C40 C41 C42 111.000 3.000
PEF H412 C41 H411 107.900 3.000
PEF H412 C41 C42 109.470 3.000
PEF H411 C41 C42 109.470 3.000
PEF C41 C42 H422 109.470 3.000
PEF C41 C42 H421 109.470 3.000
PEF C41 C42 C43 111.000 3.000
PEF H422 C42 H421 107.900 3.000
PEF H422 C42 C43 109.470 3.000
PEF H421 C42 C43 109.470 3.000
PEF C42 C43 H432 109.470 3.000
PEF C42 C43 H431 109.470 3.000
PEF C42 C43 C44 111.000 3.000
PEF H432 C43 H431 107.900 3.000
PEF H432 C43 C44 109.470 3.000
PEF H431 C43 C44 109.470 3.000
PEF C43 C44 H442 109.470 3.000
PEF C43 C44 H441 109.470 3.000
PEF C43 C44 C45 111.000 3.000
PEF H442 C44 H441 107.900 3.000
PEF H442 C44 C45 109.470 3.000
PEF H441 C44 C45 109.470 3.000
PEF C44 C45 H453 109.470 3.000
PEF C44 C45 H451 109.470 3.000
PEF C44 C45 H452 109.470 3.000
PEF H453 C45 H451 109.470 3.000
PEF H453 C45 H452 109.470 3.000
PEF H451 C45 H452 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
PEF var_1 O2P P O4P C4 -60.006 20.000 1
PEF var_2 P O4P C4 C5 -179.983 20.000 1
PEF var_3 O4P C4 C5 N 60.026 20.000 3
PEF var_4 C4 C5 N HN1 -179.978 20.000 1
PEF var_5 O2P P O3P C1 59.993 20.000 1
PEF var_6 P O3P C1 C2 -179.957 20.000 1
PEF var_7 O3P C1 C2 C3 -60.040 20.000 3
PEF var_8 C1 C2 O2 C10 88.950 20.000 1
PEF var_9 C2 O2 C10 C11 -179.980 20.000 1
PEF var_10 O2 C10 C11 C12 -179.999 20.000 3
PEF var_11 C10 C11 C12 C13 -179.966 20.000 3
PEF var_12 C11 C12 C13 C14 180.000 20.000 3
PEF var_13 C12 C13 C14 C15 179.962 20.000 3
PEF var_14 C13 C14 C15 C16 179.963 20.000 3
PEF var_15 C14 C15 C16 C17 179.987 20.000 3
PEF var_16 C15 C16 C17 C18 -179.963 20.000 3
PEF var_17 C16 C17 C18 C19 180.000 20.000 3
PEF var_18 C17 C18 C19 C20 -180.000 20.000 3
PEF var_19 C18 C19 C20 C21 180.000 20.000 3
PEF var_20 C19 C20 C21 C22 179.962 20.000 3
PEF var_21 C20 C21 C22 C23 180.000 20.000 3
PEF var_22 C21 C22 C23 C24 -179.962 20.000 3
PEF var_23 C22 C23 C24 C25 -179.950 20.000 3
PEF var_24 C23 C24 C25 H252 179.987 20.000 3
PEF var_25 C1 C2 C3 O3 59.978 20.000 3
PEF var_26 C2 C3 O3 C30 179.981 20.000 1
PEF var_27 C3 O3 C30 C31 -179.951 20.000 1
PEF var_28 O3 C30 C31 C32 -179.963 20.000 3
PEF var_29 C30 C31 C32 C33 179.976 20.000 3
PEF var_30 C31 C32 C33 C34 -179.966 20.000 3
PEF var_31 C32 C33 C34 C35 -179.987 20.000 3
PEF var_32 C33 C34 C35 C36 179.950 20.000 3
PEF var_33 C34 C35 C36 C37 179.987 20.000 3
PEF var_34 C35 C36 C37 C38 179.981 20.000 3
PEF var_35 C36 C37 C38 C39 -179.987 20.000 3
PEF var_36 C37 C38 C39 C40 -179.966 20.000 3
PEF var_37 C38 C39 C40 C41 180.000 20.000 3
PEF var_38 C39 C40 C41 C42 180.000 20.000 3
PEF var_39 C40 C41 C42 C43 179.987 20.000 3
PEF var_40 C41 C42 C43 C44 179.972 20.000 3
PEF var_41 C42 C43 C44 C45 -179.981 20.000 3
PEF var_42 C43 C44 C45 H452 -179.962 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
PEF chir_01 C2 C1 C3 O2 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
PEF plan-1 N 0.020
PEF plan-1 C5 0.020
PEF plan-1 HN1 0.020
PEF plan-1 HN2 0.020
PEF plan-2 C10 0.020
PEF plan-2 C11 0.020
PEF plan-2 O4 0.020
PEF plan-2 O2 0.020
PEF plan-3 C30 0.020
PEF plan-3 C31 0.020
PEF plan-3 O5 0.020
PEF plan-3 O3 0.020
# ------------------------------------------------------
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