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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
DLP DLP '1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHO' non-polymer 134 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DLP
#
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
DLP O2P O OP -0.500 0.000 0.000 0.000
DLP P P P 0.000 -1.099 0.743 0.663
DLP O1P O OP -0.500 -0.556 1.505 1.814
DLP O4P O O2 0.000 -1.766 1.764 -0.387
DLP C4 C CH2 0.000 -0.711 2.579 -0.900
DLP HC41 H H 0.000 0.032 1.946 -1.391
DLP HC42 H H 0.000 -0.239 3.121 -0.078
DLP C5 C CH2 0.000 -1.281 3.576 -1.910
DLP HC51 H H 0.000 -1.872 3.041 -2.656
DLP HC52 H H 0.000 -0.461 4.101 -2.405
DLP N N NT 1.000 -2.134 4.547 -1.211
DLP C8 C CH3 0.000 -3.191 3.834 -0.482
DLP HC83 H H 0.000 -3.915 4.528 -0.142
DLP HC82 H H 0.000 -3.652 3.131 -1.127
DLP HC81 H H 0.000 -2.769 3.328 0.347
DLP C7 C CH3 0.000 -2.744 5.457 -2.191
DLP HC73 H H 0.000 -3.359 6.158 -1.688
DLP HC72 H H 0.000 -1.982 5.971 -2.718
DLP HC71 H H 0.000 -3.330 4.900 -2.875
DLP C6 C CH3 0.000 -1.322 5.321 -0.264
DLP HC63 H H 0.000 -1.938 6.020 0.239
DLP HC62 H H 0.000 -0.883 4.665 0.442
DLP HC61 H H 0.000 -0.561 5.835 -0.790
DLP O3P O O2 0.000 -2.213 -0.297 1.184
DLP C1 C CH2 0.000 -1.537 -1.242 2.016
DLP HC11 H H 0.000 -1.070 -0.720 2.854
DLP HC12 H H 0.000 -0.769 -1.755 1.434
DLP C2 C CH1 0.000 -2.545 -2.264 2.547
DLP HC2 H H 0.000 -2.036 -2.910 3.275
DLP O2 O O2 -0.500 -3.037 -3.115 1.414
DLP C31 C C 0.000 -2.468 -4.171 1.058
DLP O31 O O -0.500 -1.441 -4.561 1.656
DLP C32 C CH2 0.000 -3.022 -4.974 -0.090
DLP H321 H H 0.000 -3.029 -4.360 -0.993
DLP H322 H H 0.000 -4.042 -5.287 0.144
DLP C33 C CH2 0.000 -2.148 -6.209 -0.318
DLP H331 H H 0.000 -2.142 -6.821 0.586
DLP H332 H H 0.000 -1.128 -5.894 -0.550
DLP C34 C CH2 0.000 -2.709 -7.024 -1.484
DLP H341 H H 0.000 -2.716 -6.410 -2.387
DLP H342 H H 0.000 -3.729 -7.337 -1.251
DLP C35 C CH2 0.000 -1.835 -8.259 -1.712
DLP H351 H H 0.000 -1.829 -8.871 -0.808
DLP H352 H H 0.000 -0.815 -7.944 -1.944
DLP C36 C CH2 0.000 -2.396 -9.074 -2.878
DLP H361 H H 0.000 -2.403 -8.460 -3.781
DLP H362 H H 0.000 -3.416 -9.387 -2.645
DLP C37 C CH2 0.000 -1.522 -10.308 -3.106
DLP H371 H H 0.000 -1.516 -10.920 -2.202
DLP H372 H H 0.000 -0.503 -9.993 -3.338
DLP C38 C CH2 0.000 -2.084 -11.124 -4.272
DLP H381 H H 0.000 -2.090 -10.510 -5.176
DLP H382 H H 0.000 -3.103 -11.437 -4.039
DLP C39 C C1 0.000 -1.222 -12.340 -4.496
DLP H39 H H 0.000 -0.160 -12.229 -4.631
DLP C40 C C1 0.000 -1.765 -13.532 -4.525
DLP H40 H H 0.000 -1.140 -14.408 -4.569
DLP C41 C CH2 0.000 -3.265 -13.677 -4.499
DLP H411 H H 0.000 -3.727 -12.692 -4.594
DLP H412 H H 0.000 -3.570 -14.130 -3.553
DLP C42 C C1 0.000 -3.706 -14.553 -5.643
DLP H42 H H 0.000 -3.447 -14.288 -6.654
DLP C43 C C1 0.000 -4.403 -15.637 -5.407
DLP H43 H H 0.000 -4.825 -16.195 -6.226
DLP C44 C CH2 0.000 -4.615 -16.102 -3.990
DLP H441 H H 0.000 -4.110 -15.419 -3.303
DLP H442 H H 0.000 -4.204 -17.106 -3.871
DLP C45 C CH2 0.000 -6.114 -16.123 -3.679
DLP H451 H H 0.000 -6.619 -16.805 -4.366
DLP H452 H H 0.000 -6.525 -15.118 -3.798
DLP C46 C CH2 0.000 -6.329 -16.596 -2.239
DLP H461 H H 0.000 -5.823 -15.914 -1.553
DLP H462 H H 0.000 -5.917 -17.601 -2.121
DLP C47 C CH2 0.000 -7.827 -16.617 -1.928
DLP H471 H H 0.000 -8.332 -17.300 -2.616
DLP H472 H H 0.000 -8.238 -15.613 -2.048
DLP C48 C CH3 0.000 -8.042 -17.090 -0.489
DLP H483 H H 0.000 -7.552 -16.429 0.180
DLP H482 H H 0.000 -9.079 -17.105 -0.269
DLP H481 H H 0.000 -7.645 -18.066 -0.371
DLP C3 C CH2 0.000 -3.687 -1.534 3.256
DLP HC31 H H 0.000 -3.276 -1.049 4.144
DLP HC32 H H 0.000 -4.425 -2.280 3.559
DLP O3 O O2 -0.500 -4.342 -0.507 2.381
DLP C11 C C 0.000 -5.298 0.204 2.762
DLP O11 O O -0.500 -5.749 0.076 3.922
DLP C12 C CH2 0.000 -5.906 1.216 1.825
DLP H121 H H 0.000 -6.292 0.705 0.940
DLP H122 H H 0.000 -5.142 1.936 1.524
DLP C13 C CH2 0.000 -7.048 1.947 2.534
DLP H131 H H 0.000 -6.659 2.455 3.418
DLP H132 H H 0.000 -7.809 1.224 2.836
DLP C14 C CH2 0.000 -7.665 2.973 1.582
DLP H141 H H 0.000 -8.052 2.462 0.698
DLP H142 H H 0.000 -6.902 3.694 1.281
DLP C15 C CH2 0.000 -8.807 3.703 2.291
DLP H151 H H 0.000 -8.419 4.212 3.176
DLP H152 H H 0.000 -9.568 2.980 2.592
DLP C16 C CH2 0.000 -9.425 4.730 1.340
DLP H161 H H 0.000 -9.811 4.219 0.455
DLP H162 H H 0.000 -8.662 5.450 1.038
DLP C17 C CH2 0.000 -10.567 5.461 2.048
DLP H171 H H 0.000 -10.178 5.969 2.933
DLP H172 H H 0.000 -11.328 4.739 2.350
DLP C18 C CH2 0.000 -11.183 6.488 1.097
DLP H181 H H 0.000 -11.569 5.977 0.212
DLP H182 H H 0.000 -10.420 7.208 0.796
DLP C19 C C1 0.000 -12.309 7.207 1.795
DLP H19 H H 0.000 -13.102 6.645 2.258
DLP C20 C C1 0.000 -12.322 8.516 1.838
DLP H20 H H 0.000 -13.060 9.028 2.433
DLP C21 C CH2 0.000 -11.306 9.307 1.055
DLP H211 H H 0.000 -10.738 8.631 0.412
DLP H212 H H 0.000 -10.625 9.808 1.746
DLP C22 C C1 0.000 -12.012 10.334 0.208
DLP H22 H H 0.000 -12.803 10.032 -0.458
DLP C23 C C1 0.000 -11.665 11.595 0.282
DLP H23 H H 0.000 -12.243 12.344 -0.232
DLP C24 C CH2 0.000 -10.456 11.997 1.087
DLP H241 H H 0.000 -9.924 11.102 1.416
DLP H242 H H 0.000 -10.774 12.572 1.959
DLP C25 C CH2 0.000 -9.529 12.853 0.222
DLP H251 H H 0.000 -10.063 13.748 -0.107
DLP H252 H H 0.000 -9.212 12.278 -0.651
DLP C26 C CH2 0.000 -8.302 13.261 1.039
DLP H261 H H 0.000 -7.770 12.366 1.367
DLP H262 H H 0.000 -8.620 13.835 1.912
DLP C27 C CH2 0.000 -7.375 14.118 0.174
DLP H271 H H 0.000 -7.909 15.012 -0.155
DLP H272 H H 0.000 -7.059 13.544 -0.699
DLP C28 C CH3 0.000 -6.148 14.526 0.991
DLP H283 H H 0.000 -6.453 15.085 1.839
DLP H282 H H 0.000 -5.628 13.659 1.311
DLP H281 H H 0.000 -5.503 15.120 0.394
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
DLP O2P n/a P START
DLP P O2P O3P .
DLP O1P P . .
DLP O4P P C4 .
DLP C4 O4P C5 .
DLP HC41 C4 . .
DLP HC42 C4 . .
DLP C5 C4 N .
DLP HC51 C5 . .
DLP HC52 C5 . .
DLP N C5 C6 .
DLP C8 N HC81 .
DLP HC83 C8 . .
DLP HC82 C8 . .
DLP HC81 C8 . .
DLP C7 N HC71 .
DLP HC73 C7 . .
DLP HC72 C7 . .
DLP HC71 C7 . .
DLP C6 N HC61 .
DLP HC63 C6 . .
DLP HC62 C6 . .
DLP HC61 C6 . .
DLP O3P P C1 .
DLP C1 O3P C2 .
DLP HC11 C1 . .
DLP HC12 C1 . .
DLP C2 C1 C3 .
DLP HC2 C2 . .
DLP O2 C2 C31 .
DLP C31 O2 C32 .
DLP O31 C31 . .
DLP C32 C31 C33 .
DLP H321 C32 . .
DLP H322 C32 . .
DLP C33 C32 C34 .
DLP H331 C33 . .
DLP H332 C33 . .
DLP C34 C33 C35 .
DLP H341 C34 . .
DLP H342 C34 . .
DLP C35 C34 C36 .
DLP H351 C35 . .
DLP H352 C35 . .
DLP C36 C35 C37 .
DLP H361 C36 . .
DLP H362 C36 . .
DLP C37 C36 C38 .
DLP H371 C37 . .
DLP H372 C37 . .
DLP C38 C37 C39 .
DLP H381 C38 . .
DLP H382 C38 . .
DLP C39 C38 C40 .
DLP H39 C39 . .
DLP C40 C39 C41 .
DLP H40 C40 . .
DLP C41 C40 C42 .
DLP H411 C41 . .
DLP H412 C41 . .
DLP C42 C41 C43 .
DLP H42 C42 . .
DLP C43 C42 C44 .
DLP H43 C43 . .
DLP C44 C43 C45 .
DLP H441 C44 . .
DLP H442 C44 . .
DLP C45 C44 C46 .
DLP H451 C45 . .
DLP H452 C45 . .
DLP C46 C45 C47 .
DLP H461 C46 . .
DLP H462 C46 . .
DLP C47 C46 C48 .
DLP H471 C47 . .
DLP H472 C47 . .
DLP C48 C47 H481 .
DLP H483 C48 . .
DLP H482 C48 . .
DLP H481 C48 . .
DLP C3 C2 O3 .
DLP HC31 C3 . .
DLP HC32 C3 . .
DLP O3 C3 C11 .
DLP C11 O3 C12 .
DLP O11 C11 . .
DLP C12 C11 C13 .
DLP H121 C12 . .
DLP H122 C12 . .
DLP C13 C12 C14 .
DLP H131 C13 . .
DLP H132 C13 . .
DLP C14 C13 C15 .
DLP H141 C14 . .
DLP H142 C14 . .
DLP C15 C14 C16 .
DLP H151 C15 . .
DLP H152 C15 . .
DLP C16 C15 C17 .
DLP H161 C16 . .
DLP H162 C16 . .
DLP C17 C16 C18 .
DLP H171 C17 . .
DLP H172 C17 . .
DLP C18 C17 C19 .
DLP H181 C18 . .
DLP H182 C18 . .
DLP C19 C18 C20 .
DLP H19 C19 . .
DLP C20 C19 C21 .
DLP H20 C20 . .
DLP C21 C20 C22 .
DLP H211 C21 . .
DLP H212 C21 . .
DLP C22 C21 C23 .
DLP H22 C22 . .
DLP C23 C22 C24 .
DLP H23 C23 . .
DLP C24 C23 C25 .
DLP H241 C24 . .
DLP H242 C24 . .
DLP C25 C24 C26 .
DLP H251 C25 . .
DLP H252 C25 . .
DLP C26 C25 C27 .
DLP H261 C26 . .
DLP H262 C26 . .
DLP C27 C26 C28 .
DLP H271 C27 . .
DLP H272 C27 . .
DLP C28 C27 H281 .
DLP H283 C28 . .
DLP H282 C28 . .
DLP H281 C28 . 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
DLP C2 C1 single 1.524 0.020
DLP C1 O3P single 1.426 0.020
DLP HC11 C1 single 1.092 0.020
DLP HC12 C1 single 1.092 0.020
DLP C3 C2 single 1.524 0.020
DLP O2 C2 single 1.426 0.020
DLP HC2 C2 single 1.099 0.020
DLP O3 C3 single 1.426 0.020
DLP HC31 C3 single 1.092 0.020
DLP HC32 C3 single 1.092 0.020
DLP C5 C4 single 1.524 0.020
DLP C4 O4P single 1.426 0.020
DLP HC41 C4 single 1.092 0.020
DLP HC42 C4 single 1.092 0.020
DLP N C5 single 1.469 0.020
DLP HC51 C5 single 1.092 0.020
DLP HC52 C5 single 1.092 0.020
DLP C6 N single 1.469 0.020
DLP HC61 C6 single 1.059 0.020
DLP HC62 C6 single 1.059 0.020
DLP HC63 C6 single 1.059 0.020
DLP C7 N single 1.469 0.020
DLP HC71 C7 single 1.059 0.020
DLP HC72 C7 single 1.059 0.020
DLP HC73 C7 single 1.059 0.020
DLP C8 N single 1.469 0.020
DLP HC81 C8 single 1.059 0.020
DLP HC82 C8 single 1.059 0.020
DLP HC83 C8 single 1.059 0.020
DLP C12 C11 single 1.510 0.020
DLP C11 O3 deloc 1.454 0.020
DLP O11 C11 deloc 1.220 0.020
DLP C13 C12 single 1.524 0.020
DLP H121 C12 single 1.092 0.020
DLP H122 C12 single 1.092 0.020
DLP C14 C13 single 1.524 0.020
DLP H131 C13 single 1.092 0.020
DLP H132 C13 single 1.092 0.020
DLP C15 C14 single 1.524 0.020
DLP H141 C14 single 1.092 0.020
DLP H142 C14 single 1.092 0.020
DLP C16 C15 single 1.524 0.020
DLP H151 C15 single 1.092 0.020
DLP H152 C15 single 1.092 0.020
DLP C17 C16 single 1.524 0.020
DLP H161 C16 single 1.092 0.020
DLP H162 C16 single 1.092 0.020
DLP C18 C17 single 1.524 0.020
DLP H171 C17 single 1.092 0.020
DLP H172 C17 single 1.092 0.020
DLP C19 C18 single 1.510 0.020
DLP H181 C18 single 1.092 0.020
DLP H182 C18 single 1.092 0.020
DLP C20 C19 double 1.330 0.020
DLP H19 C19 single 1.077 0.020
DLP C21 C20 single 1.510 0.020
DLP H20 C20 single 1.077 0.020
DLP C22 C21 single 1.510 0.020
DLP H211 C21 single 1.092 0.020
DLP H212 C21 single 1.092 0.020
DLP C23 C22 double 1.330 0.020
DLP H22 C22 single 1.077 0.020
DLP C24 C23 single 1.510 0.020
DLP H23 C23 single 1.077 0.020
DLP C25 C24 single 1.524 0.020
DLP H241 C24 single 1.092 0.020
DLP H242 C24 single 1.092 0.020
DLP C26 C25 single 1.524 0.020
DLP H251 C25 single 1.092 0.020
DLP H252 C25 single 1.092 0.020
DLP C27 C26 single 1.524 0.020
DLP H261 C26 single 1.092 0.020
DLP H262 C26 single 1.092 0.020
DLP C28 C27 single 1.513 0.020
DLP H271 C27 single 1.092 0.020
DLP H272 C27 single 1.092 0.020
DLP H281 C28 single 1.059 0.020
DLP H282 C28 single 1.059 0.020
DLP H283 C28 single 1.059 0.020
DLP C32 C31 single 1.510 0.020
DLP C31 O2 deloc 1.454 0.020
DLP O31 C31 deloc 1.220 0.020
DLP C33 C32 single 1.524 0.020
DLP H321 C32 single 1.092 0.020
DLP H322 C32 single 1.092 0.020
DLP C34 C33 single 1.524 0.020
DLP H331 C33 single 1.092 0.020
DLP H332 C33 single 1.092 0.020
DLP C35 C34 single 1.524 0.020
DLP H341 C34 single 1.092 0.020
DLP H342 C34 single 1.092 0.020
DLP C36 C35 single 1.524 0.020
DLP H351 C35 single 1.092 0.020
DLP H352 C35 single 1.092 0.020
DLP C37 C36 single 1.524 0.020
DLP H361 C36 single 1.092 0.020
DLP H362 C36 single 1.092 0.020
DLP C38 C37 single 1.524 0.020
DLP H371 C37 single 1.092 0.020
DLP H372 C37 single 1.092 0.020
DLP C39 C38 single 1.510 0.020
DLP H381 C38 single 1.092 0.020
DLP H382 C38 single 1.092 0.020
DLP C40 C39 double 1.330 0.020
DLP H39 C39 single 1.077 0.020
DLP C41 C40 single 1.510 0.020
DLP H40 C40 single 1.077 0.020
DLP C42 C41 single 1.510 0.020
DLP H411 C41 single 1.092 0.020
DLP H412 C41 single 1.092 0.020
DLP C43 C42 double 1.330 0.020
DLP H42 C42 single 1.077 0.020
DLP C44 C43 single 1.510 0.020
DLP H43 C43 single 1.077 0.020
DLP C45 C44 single 1.524 0.020
DLP H441 C44 single 1.092 0.020
DLP H442 C44 single 1.092 0.020
DLP C46 C45 single 1.524 0.020
DLP H451 C45 single 1.092 0.020
DLP H452 C45 single 1.092 0.020
DLP C47 C46 single 1.524 0.020
DLP H461 C46 single 1.092 0.020
DLP H462 C46 single 1.092 0.020
DLP C48 C47 single 1.513 0.020
DLP H471 C47 single 1.092 0.020
DLP H472 C47 single 1.092 0.020
DLP H481 C48 single 1.059 0.020
DLP H482 C48 single 1.059 0.020
DLP H483 C48 single 1.059 0.020
DLP O1P P deloc 1.510 0.020
DLP P O2P deloc 1.510 0.020
DLP O3P P single 1.610 0.020
DLP 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
DLP O2P P O1P 119.900 3.000
DLP O2P P O4P 108.200 3.000
DLP O2P P O3P 108.200 3.000
DLP O1P P O4P 108.200 3.000
DLP O1P P O3P 108.200 3.000
DLP O4P P O3P 102.600 3.000
DLP P O4P C4 120.500 3.000
DLP O4P C4 HC41 109.470 3.000
DLP O4P C4 HC42 109.470 3.000
DLP O4P C4 C5 109.470 3.000
DLP HC41 C4 HC42 107.900 3.000
DLP HC41 C4 C5 109.470 3.000
DLP HC42 C4 C5 109.470 3.000
DLP C4 C5 HC51 109.470 3.000
DLP C4 C5 HC52 109.470 3.000
DLP C4 C5 N 109.470 3.000
DLP HC51 C5 HC52 107.900 3.000
DLP HC51 C5 N 109.470 3.000
DLP HC52 C5 N 109.470 3.000
DLP C5 N C8 109.470 3.000
DLP C5 N C7 109.470 3.000
DLP C5 N C6 109.470 3.000
DLP C8 N C7 109.470 3.000
DLP C8 N C6 109.470 3.000
DLP C7 N C6 109.470 3.000
DLP N C8 HC83 109.470 3.000
DLP N C8 HC82 109.470 3.000
DLP N C8 HC81 109.470 3.000
DLP HC83 C8 HC82 109.470 3.000
DLP HC83 C8 HC81 109.470 3.000
DLP HC82 C8 HC81 109.470 3.000
DLP N C7 HC73 109.470 3.000
DLP N C7 HC72 109.470 3.000
DLP N C7 HC71 109.470 3.000
DLP HC73 C7 HC72 109.470 3.000
DLP HC73 C7 HC71 109.470 3.000
DLP HC72 C7 HC71 109.470 3.000
DLP N C6 HC63 109.470 3.000
DLP N C6 HC62 109.470 3.000
DLP N C6 HC61 109.470 3.000
DLP HC63 C6 HC62 109.470 3.000
DLP HC63 C6 HC61 109.470 3.000
DLP HC62 C6 HC61 109.470 3.000
DLP P O3P C1 120.500 3.000
DLP O3P C1 HC11 109.470 3.000
DLP O3P C1 HC12 109.470 3.000
DLP O3P C1 C2 109.470 3.000
DLP HC11 C1 HC12 107.900 3.000
DLP HC11 C1 C2 109.470 3.000
DLP HC12 C1 C2 109.470 3.000
DLP C1 C2 HC2 108.340 3.000
DLP C1 C2 O2 109.470 3.000
DLP C1 C2 C3 109.470 3.000
DLP HC2 C2 O2 109.470 3.000
DLP HC2 C2 C3 108.340 3.000
DLP O2 C2 C3 109.470 3.000
DLP C2 O2 C31 111.800 3.000
DLP O2 C31 O31 119.000 3.000
DLP O2 C31 C32 120.000 3.000
DLP O31 C31 C32 120.500 3.000
DLP C31 C32 H321 109.470 3.000
DLP C31 C32 H322 109.470 3.000
DLP C31 C32 C33 109.470 3.000
DLP H321 C32 H322 107.900 3.000
DLP H321 C32 C33 109.470 3.000
DLP H322 C32 C33 109.470 3.000
DLP C32 C33 H331 109.470 3.000
DLP C32 C33 H332 109.470 3.000
DLP C32 C33 C34 111.000 3.000
DLP H331 C33 H332 107.900 3.000
DLP H331 C33 C34 109.470 3.000
DLP H332 C33 C34 109.470 3.000
DLP C33 C34 H341 109.470 3.000
DLP C33 C34 H342 109.470 3.000
DLP C33 C34 C35 111.000 3.000
DLP H341 C34 H342 107.900 3.000
DLP H341 C34 C35 109.470 3.000
DLP H342 C34 C35 109.470 3.000
DLP C34 C35 H351 109.470 3.000
DLP C34 C35 H352 109.470 3.000
DLP C34 C35 C36 111.000 3.000
DLP H351 C35 H352 107.900 3.000
DLP H351 C35 C36 109.470 3.000
DLP H352 C35 C36 109.470 3.000
DLP C35 C36 H361 109.470 3.000
DLP C35 C36 H362 109.470 3.000
DLP C35 C36 C37 111.000 3.000
DLP H361 C36 H362 107.900 3.000
DLP H361 C36 C37 109.470 3.000
DLP H362 C36 C37 109.470 3.000
DLP C36 C37 H371 109.470 3.000
DLP C36 C37 H372 109.470 3.000
DLP C36 C37 C38 111.000 3.000
DLP H371 C37 H372 107.900 3.000
DLP H371 C37 C38 109.470 3.000
DLP H372 C37 C38 109.470 3.000
DLP C37 C38 H381 109.470 3.000
DLP C37 C38 H382 109.470 3.000
DLP C37 C38 C39 109.470 3.000
DLP H381 C38 H382 107.900 3.000
DLP H381 C38 C39 109.470 3.000
DLP H382 C38 C39 109.470 3.000
DLP C38 C39 H39 120.000 3.000
DLP C38 C39 C40 120.000 3.000
DLP H39 C39 C40 120.000 3.000
DLP C39 C40 H40 120.000 3.000
DLP C39 C40 C41 120.000 3.000
DLP H40 C40 C41 120.000 3.000
DLP C40 C41 H411 109.470 3.000
DLP C40 C41 H412 109.470 3.000
DLP C40 C41 C42 109.470 3.000
DLP H411 C41 H412 107.900 3.000
DLP H411 C41 C42 109.470 3.000
DLP H412 C41 C42 109.470 3.000
DLP C41 C42 H42 120.000 3.000
DLP C41 C42 C43 120.000 3.000
DLP H42 C42 C43 120.000 3.000
DLP C42 C43 H43 120.000 3.000
DLP C42 C43 C44 120.000 3.000
DLP H43 C43 C44 120.000 3.000
DLP C43 C44 H441 109.470 3.000
DLP C43 C44 H442 109.470 3.000
DLP C43 C44 C45 109.470 3.000
DLP H441 C44 H442 107.900 3.000
DLP H441 C44 C45 109.470 3.000
DLP H442 C44 C45 109.470 3.000
DLP C44 C45 H451 109.470 3.000
DLP C44 C45 H452 109.470 3.000
DLP C44 C45 C46 111.000 3.000
DLP H451 C45 H452 107.900 3.000
DLP H451 C45 C46 109.470 3.000
DLP H452 C45 C46 109.470 3.000
DLP C45 C46 H461 109.470 3.000
DLP C45 C46 H462 109.470 3.000
DLP C45 C46 C47 111.000 3.000
DLP H461 C46 H462 107.900 3.000
DLP H461 C46 C47 109.470 3.000
DLP H462 C46 C47 109.470 3.000
DLP C46 C47 H471 109.470 3.000
DLP C46 C47 H472 109.470 3.000
DLP C46 C47 C48 111.000 3.000
DLP H471 C47 H472 107.900 3.000
DLP H471 C47 C48 109.470 3.000
DLP H472 C47 C48 109.470 3.000
DLP C47 C48 H483 109.470 3.000
DLP C47 C48 H482 109.470 3.000
DLP C47 C48 H481 109.470 3.000
DLP H483 C48 H482 109.470 3.000
DLP H483 C48 H481 109.470 3.000
DLP H482 C48 H481 109.470 3.000
DLP C2 C3 HC31 109.470 3.000
DLP C2 C3 HC32 109.470 3.000
DLP C2 C3 O3 109.470 3.000
DLP HC31 C3 HC32 107.900 3.000
DLP HC31 C3 O3 109.470 3.000
DLP HC32 C3 O3 109.470 3.000
DLP C3 O3 C11 120.000 3.000
DLP O3 C11 O11 119.000 3.000
DLP O3 C11 C12 120.000 3.000
DLP O11 C11 C12 120.500 3.000
DLP C11 C12 H121 109.470 3.000
DLP C11 C12 H122 109.470 3.000
DLP C11 C12 C13 109.470 3.000
DLP H121 C12 H122 107.900 3.000
DLP H121 C12 C13 109.470 3.000
DLP H122 C12 C13 109.470 3.000
DLP C12 C13 H131 109.470 3.000
DLP C12 C13 H132 109.470 3.000
DLP C12 C13 C14 111.000 3.000
DLP H131 C13 H132 107.900 3.000
DLP H131 C13 C14 109.470 3.000
DLP H132 C13 C14 109.470 3.000
DLP C13 C14 H141 109.470 3.000
DLP C13 C14 H142 109.470 3.000
DLP C13 C14 C15 111.000 3.000
DLP H141 C14 H142 107.900 3.000
DLP H141 C14 C15 109.470 3.000
DLP H142 C14 C15 109.470 3.000
DLP C14 C15 H151 109.470 3.000
DLP C14 C15 H152 109.470 3.000
DLP C14 C15 C16 111.000 3.000
DLP H151 C15 H152 107.900 3.000
DLP H151 C15 C16 109.470 3.000
DLP H152 C15 C16 109.470 3.000
DLP C15 C16 H161 109.470 3.000
DLP C15 C16 H162 109.470 3.000
DLP C15 C16 C17 111.000 3.000
DLP H161 C16 H162 107.900 3.000
DLP H161 C16 C17 109.470 3.000
DLP H162 C16 C17 109.470 3.000
DLP C16 C17 H171 109.470 3.000
DLP C16 C17 H172 109.470 3.000
DLP C16 C17 C18 111.000 3.000
DLP H171 C17 H172 107.900 3.000
DLP H171 C17 C18 109.470 3.000
DLP H172 C17 C18 109.470 3.000
DLP C17 C18 H181 109.470 3.000
DLP C17 C18 H182 109.470 3.000
DLP C17 C18 C19 109.470 3.000
DLP H181 C18 H182 107.900 3.000
DLP H181 C18 C19 109.470 3.000
DLP H182 C18 C19 109.470 3.000
DLP C18 C19 H19 120.000 3.000
DLP C18 C19 C20 120.000 3.000
DLP H19 C19 C20 120.000 3.000
DLP C19 C20 H20 120.000 3.000
DLP C19 C20 C21 120.000 3.000
DLP H20 C20 C21 120.000 3.000
DLP C20 C21 H211 109.470 3.000
DLP C20 C21 H212 109.470 3.000
DLP C20 C21 C22 109.470 3.000
DLP H211 C21 H212 107.900 3.000
DLP H211 C21 C22 109.470 3.000
DLP H212 C21 C22 109.470 3.000
DLP C21 C22 H22 120.000 3.000
DLP C21 C22 C23 120.000 3.000
DLP H22 C22 C23 120.000 3.000
DLP C22 C23 H23 120.000 3.000
DLP C22 C23 C24 120.000 3.000
DLP H23 C23 C24 120.000 3.000
DLP C23 C24 H241 109.470 3.000
DLP C23 C24 H242 109.470 3.000
DLP C23 C24 C25 109.470 3.000
DLP H241 C24 H242 107.900 3.000
DLP H241 C24 C25 109.470 3.000
DLP H242 C24 C25 109.470 3.000
DLP C24 C25 H251 109.470 3.000
DLP C24 C25 H252 109.470 3.000
DLP C24 C25 C26 111.000 3.000
DLP H251 C25 H252 107.900 3.000
DLP H251 C25 C26 109.470 3.000
DLP H252 C25 C26 109.470 3.000
DLP C25 C26 H261 109.470 3.000
DLP C25 C26 H262 109.470 3.000
DLP C25 C26 C27 111.000 3.000
DLP H261 C26 H262 107.900 3.000
DLP H261 C26 C27 109.470 3.000
DLP H262 C26 C27 109.470 3.000
DLP C26 C27 H271 109.470 3.000
DLP C26 C27 H272 109.470 3.000
DLP C26 C27 C28 111.000 3.000
DLP H271 C27 H272 107.900 3.000
DLP H271 C27 C28 109.470 3.000
DLP H272 C27 C28 109.470 3.000
DLP C27 C28 H283 109.470 3.000
DLP C27 C28 H282 109.470 3.000
DLP C27 C28 H281 109.470 3.000
DLP H283 C28 H282 109.470 3.000
DLP H283 C28 H281 109.470 3.000
DLP H282 C28 H281 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
DLP var_1 O2P P O4P C4 -54.952 20.000 1
DLP var_2 P O4P C4 C5 179.996 20.000 1
DLP var_3 O4P C4 C5 N 67.938 20.000 3
DLP var_4 C4 C5 N C6 63.261 20.000 1
DLP var_5 C5 N C8 HC81 71.235 20.000 1
DLP var_6 C5 N C7 HC71 60.019 20.000 1
DLP var_7 C5 N C6 HC61 59.997 20.000 1
DLP var_8 O2P P O3P C1 55.032 20.000 1
DLP var_9 P O3P C1 C2 179.967 20.000 1
DLP var_10 O3P C1 C2 C3 -55.010 20.000 3
DLP var_11 C1 C2 O2 C31 88.864 20.000 1
DLP var_12 C2 O2 C31 C32 -179.985 20.000 1
DLP var_13 O2 C31 C32 C33 -179.950 20.000 3
DLP var_14 C31 C32 C33 C34 -179.968 20.000 3
DLP var_15 C32 C33 C34 C35 180.000 20.000 3
DLP var_16 C33 C34 C35 C36 180.000 20.000 3
DLP var_17 C34 C35 C36 C37 179.988 20.000 3
DLP var_18 C35 C36 C37 C38 179.988 20.000 3
DLP var_19 C36 C37 C38 C39 -179.979 20.000 3
DLP var_20 C37 C38 C39 C40 126.684 20.000 1
DLP CONST_1 C38 C39 C40 C41 7.181 0.000 0
DLP var_21 C39 C40 C41 C42 127.822 20.000 1
DLP var_22 C40 C41 C42 C43 123.089 20.000 1
DLP CONST_2 C41 C42 C43 C44 -7.778 0.000 0
DLP var_23 C42 C43 C44 C45 119.549 20.000 1
DLP var_24 C43 C44 C45 C46 179.957 20.000 3
DLP var_25 C44 C45 C46 C47 180.000 20.000 3
DLP var_26 C45 C46 C47 C48 -179.962 20.000 3
DLP var_27 C46 C47 C48 H481 -60.061 20.000 3
DLP var_28 C1 C2 C3 O3 54.969 20.000 3
DLP var_29 C2 C3 O3 C11 179.989 20.000 1
DLP var_30 C3 O3 C11 C12 -179.991 20.000 1
DLP var_31 O3 C11 C12 C13 -179.946 20.000 3
DLP var_32 C11 C12 C13 C14 -179.966 20.000 3
DLP var_33 C12 C13 C14 C15 179.976 20.000 3
DLP var_34 C13 C14 C15 C16 180.000 20.000 3
DLP var_35 C14 C15 C16 C17 -179.976 20.000 3
DLP var_36 C15 C16 C17 C18 179.970 20.000 3
DLP var_37 C16 C17 C18 C19 179.970 20.000 3
DLP var_38 C17 C18 C19 C20 126.706 20.000 1
DLP CONST_3 C18 C19 C20 C21 7.180 0.000 0
DLP var_39 C19 C20 C21 C22 127.869 20.000 1
DLP var_40 C20 C21 C22 C23 126.678 20.000 1
DLP CONST_4 C21 C22 C23 C24 7.244 0.000 0
DLP var_41 C22 C23 C24 C25 127.821 20.000 1
DLP var_42 C23 C24 C25 C26 -179.986 20.000 3
DLP var_43 C24 C25 C26 C27 -179.963 20.000 3
DLP var_44 C25 C26 C27 C28 180.000 20.000 3
DLP var_45 C26 C27 C28 H281 179.971 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
DLP chir_01 C2 C1 C3 O2 negativ
DLP chir_02 N C5 C6 C7 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
DLP plan-1 C11 0.020
DLP plan-1 C12 0.020
DLP plan-1 O3 0.020
DLP plan-1 O11 0.020
DLP plan-2 C19 0.020
DLP plan-2 C18 0.020
DLP plan-2 C20 0.020
DLP plan-2 H19 0.020
DLP plan-2 C21 0.020
DLP plan-2 H20 0.020
DLP plan-3 C22 0.020
DLP plan-3 C21 0.020
DLP plan-3 C23 0.020
DLP plan-3 H22 0.020
DLP plan-3 C24 0.020
DLP plan-3 H23 0.020
DLP plan-4 C31 0.020
DLP plan-4 C32 0.020
DLP plan-4 O2 0.020
DLP plan-4 O31 0.020
DLP plan-5 C39 0.020
DLP plan-5 C38 0.020
DLP plan-5 C40 0.020
DLP plan-5 H39 0.020
DLP plan-5 C41 0.020
DLP plan-5 H40 0.020
DLP plan-6 C42 0.020
DLP plan-6 C41 0.020
DLP plan-6 C43 0.020
DLP plan-6 H42 0.020
DLP plan-6 C44 0.020
DLP plan-6 H43 0.020
# ------------------------------------------------------
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