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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
L4P L4P '3-[GLYCEROLYLPHOSPHONYL]-[1,2-DI-PHY' non-polymer 149 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L4P
#
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
L4P O2P O OP -0.500 0.000 0.000 0.000
L4P P1 P P 0.000 -0.361 -0.476 -1.357
L4P O1P O OP -0.500 0.646 -1.374 -1.972
L4P O4 O O2 0.000 -0.655 0.881 -2.190
L4P C4 C CH2 0.000 -1.599 1.820 -1.704
L4P H42 H H 0.000 -1.283 2.172 -0.720
L4P H41 H H 0.000 -2.576 1.340 -1.622
L4P C5 C CH1 0.000 -1.691 3.002 -2.664
L4P H5 H H 0.000 -1.980 2.645 -3.662
L4P O5 O OH1 0.000 -0.411 3.638 -2.733
L4P H5O H H 0.000 0.139 3.183 -3.385
L4P C6 C CH2 0.000 -2.702 4.034 -2.179
L4P H62 H H 0.000 -2.414 4.395 -1.190
L4P H61 H H 0.000 -3.694 3.581 -2.126
L4P O6 O OH1 0.000 -2.724 5.124 -3.096
L4P H6O H H 0.000 -2.378 4.832 -3.949
L4P O3 O O2 0.000 -1.813 -1.148 -1.129
L4P C3 C CH2 0.000 -2.517 -1.636 -2.266
L4P H32 H H 0.000 -1.919 -2.407 -2.755
L4P H31 H H 0.000 -2.689 -0.813 -2.963
L4P C2 C CH1 0.000 -3.854 -2.225 -1.833
L4P H2 H H 0.000 -4.465 -1.443 -1.359
L4P O2 O O2 0.000 -4.531 -2.725 -2.989
L4P C41 C CH2 0.000 -4.766 -1.693 -3.934
L4P H412 H H 0.000 -3.816 -1.260 -4.253
L4P H411 H H 0.000 -5.387 -0.914 -3.485
L4P C42 C CH2 0.000 -5.487 -2.288 -5.138
L4P H422 H H 0.000 -6.410 -2.744 -4.774
L4P H421 H H 0.000 -4.840 -3.061 -5.556
L4P C43 C CH1 0.000 -5.819 -1.251 -6.226
L4P H43 H H 0.000 -4.869 -0.799 -6.543
L4P C45 C CH2 0.000 -6.446 -1.912 -7.473
L4P H452 H H 0.000 -5.724 -2.650 -7.828
L4P H451 H H 0.000 -6.555 -1.123 -8.220
L4P C46 C CH2 0.000 -7.802 -2.592 -7.243
L4P H462 H H 0.000 -8.521 -1.836 -6.919
L4P H461 H H 0.000 -7.688 -3.344 -6.460
L4P C47 C CH2 0.000 -8.306 -3.261 -8.529
L4P H472 H H 0.000 -7.576 -4.025 -8.803
L4P H471 H H 0.000 -8.334 -2.492 -9.304
L4P C48 C CH1 0.000 -9.701 -3.905 -8.389
L4P H48 H H 0.000 -10.403 -3.131 -8.048
L4P C50 C CH2 0.000 -10.212 -4.458 -9.738
L4P H502 H H 0.000 -9.532 -5.269 -10.008
L4P H501 H H 0.000 -10.108 -3.642 -10.457
L4P C51 C CH2 0.000 -11.656 -4.974 -9.754
L4P H512 H H 0.000 -11.678 -5.841 -9.090
L4P H511 H H 0.000 -11.853 -5.297 -10.778
L4P C52 C CH2 0.000 -12.728 -3.968 -9.318
L4P H522 H H 0.000 -12.531 -3.748 -8.267
L4P H521 H H 0.000 -13.686 -4.484 -9.408
L4P C53 C CH1 0.000 -12.774 -2.652 -10.120
L4P H53 H H 0.000 -11.802 -2.157 -9.983
L4P C55 C CH2 0.000 -12.977 -2.841 -11.638
L4P H552 H H 0.000 -13.973 -3.271 -11.765
L4P H551 H H 0.000 -12.225 -3.564 -11.962
L4P C56 C CH2 0.000 -12.858 -1.565 -12.479
L4P H562 H H 0.000 -11.874 -1.123 -12.306
L4P H561 H H 0.000 -13.632 -0.863 -12.162
L4P C57 C CH2 0.000 -13.026 -1.876 -13.972
L4P H572 H H 0.000 -14.000 -2.351 -14.099
L4P H571 H H 0.000 -12.239 -2.580 -14.250
L4P C58 C CH1 0.000 -12.940 -0.628 -14.872
L4P H58 H H 0.000 -13.125 -0.939 -15.909
L4P C60 C CH3 0.000 -11.569 0.045 -14.810
L4P H601 H H 0.000 -11.336 0.284 -13.805
L4P H602 H H 0.000 -10.834 -0.614 -15.195
L4P H603 H H 0.000 -11.584 0.932 -15.389
L4P C59 C CH3 0.000 -14.025 0.374 -14.470
L4P H591 H H 0.000 -14.977 -0.086 -14.543
L4P H592 H H 0.000 -13.863 0.691 -13.473
L4P H593 H H 0.000 -13.990 1.213 -15.117
L4P C54 C CH3 0.000 -13.839 -1.723 -9.524
L4P H541 H H 0.000 -14.802 -2.133 -9.692
L4P H542 H H 0.000 -13.678 -1.621 -8.482
L4P H543 H H 0.000 -13.777 -0.771 -9.984
L4P C49 C CH3 0.000 -9.703 -5.041 -7.358
L4P H491 H H 0.000 -9.485 -4.649 -6.398
L4P H492 H H 0.000 -10.656 -5.503 -7.341
L4P H493 H H 0.000 -8.968 -5.759 -7.619
L4P C44 C CH3 0.000 -6.698 -0.118 -5.690
L4P H441 H H 0.000 -7.565 -0.526 -5.236
L4P H442 H H 0.000 -6.156 0.442 -4.972
L4P H443 H H 0.000 -6.985 0.516 -6.488
L4P C1 C CH2 0.000 -3.665 -3.383 -0.862
L4P H12 H H 0.000 -3.122 -3.037 0.021
L4P H11 H H 0.000 -3.099 -4.181 -1.347
L4P O1 O O2 0.000 -4.941 -3.872 -0.473
L4P C11 C CH2 0.000 -4.827 -4.972 0.421
L4P H112 H H 0.000 -4.293 -4.662 1.322
L4P H111 H H 0.000 -4.283 -5.786 -0.061
L4P C12 C CH2 0.000 -6.227 -5.445 0.796
L4P H122 H H 0.000 -6.742 -5.708 -0.131
L4P H121 H H 0.000 -6.740 -4.605 1.270
L4P C13 C CH1 0.000 -6.231 -6.654 1.748
L4P H13 H H 0.000 -5.682 -6.355 2.652
L4P C14 C CH3 0.000 -5.496 -7.857 1.152
L4P H141 H H 0.000 -5.903 -8.085 0.200
L4P H142 H H 0.000 -4.466 -7.628 1.049
L4P H143 H H 0.000 -5.607 -8.694 1.792
L4P C15 C CH2 0.000 -7.663 -7.029 2.190
L4P H152 H H 0.000 -8.082 -6.141 2.667
L4P H151 H H 0.000 -7.559 -7.824 2.931
L4P C16 C CH2 0.000 -8.596 -7.495 1.064
L4P H162 H H 0.000 -8.180 -8.400 0.617
L4P H161 H H 0.000 -8.651 -6.709 0.307
L4P C17 C CH2 0.000 -10.002 -7.787 1.602
L4P H172 H H 0.000 -10.393 -6.854 2.013
L4P H171 H H 0.000 -9.896 -8.520 2.405
L4P C18 C CH1 0.000 -10.976 -8.329 0.535
L4P H18 H H 0.000 -10.530 -9.229 0.090
L4P C19 C CH3 0.000 -11.217 -7.310 -0.586
L4P H191 H H 0.000 -10.311 -7.135 -1.107
L4P H192 H H 0.000 -11.942 -7.688 -1.260
L4P H193 H H 0.000 -11.564 -6.400 -0.170
L4P C20 C CH2 0.000 -12.338 -8.720 1.150
L4P H202 H H 0.000 -12.779 -7.791 1.518
L4P H201 H H 0.000 -12.110 -9.372 1.996
L4P C21 C CH2 0.000 -13.329 -9.423 0.214
L4P H212 H H 0.000 -13.589 -8.695 -0.557
L4P H211 H H 0.000 -14.212 -9.646 0.815
L4P C22 C CH2 0.000 -12.820 -10.709 -0.448
L4P H222 H H 0.000 -11.995 -10.413 -1.098
L4P H221 H H 0.000 -13.644 -11.086 -1.056
L4P C23 C CH1 0.000 -12.344 -11.814 0.517
L4P H23 H H 0.000 -11.503 -11.401 1.091
L4P C24 C CH3 0.000 -11.800 -13.000 -0.287
L4P H241 H H 0.000 -12.595 -13.471 -0.806
L4P H242 H H 0.000 -11.079 -12.657 -0.983
L4P H243 H H 0.000 -11.349 -13.698 0.371
L4P C25 C CH2 0.000 -13.410 -12.266 1.538
L4P H252 H H 0.000 -12.915 -12.969 2.211
L4P H251 H H 0.000 -14.181 -12.790 0.969
L4P C26 C CH2 0.000 -14.053 -11.139 2.356
L4P H262 H H 0.000 -14.505 -10.420 1.668
L4P H261 H H 0.000 -13.276 -10.642 2.940
L4P C27 C CH2 0.000 -15.129 -11.692 3.298
L4P H272 H H 0.000 -14.650 -12.433 3.941
L4P H271 H H 0.000 -15.884 -12.182 2.680
L4P C28 C CH1 0.000 -15.798 -10.611 4.168
L4P H28 H H 0.000 -16.510 -11.105 4.844
L4P C30 C CH3 0.000 -16.562 -9.581 3.336
L4P H301 H H 0.000 -15.910 -9.146 2.623
L4P H302 H H 0.000 -17.366 -10.056 2.834
L4P H303 H H 0.000 -16.943 -8.824 3.972
L4P C29 C CH3 0.000 -14.740 -9.904 5.019
L4P H291 H H 0.000 -14.233 -10.615 5.618
L4P H292 H H 0.000 -14.044 -9.416 4.386
L4P H293 H H 0.000 -15.208 -9.188 5.644
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
L4P O2P n/a P1 START
L4P P1 O2P O3 .
L4P O1P P1 . .
L4P O4 P1 C4 .
L4P C4 O4 C5 .
L4P H42 C4 . .
L4P H41 C4 . .
L4P C5 C4 C6 .
L4P H5 C5 . .
L4P O5 C5 H5O .
L4P H5O O5 . .
L4P C6 C5 O6 .
L4P H62 C6 . .
L4P H61 C6 . .
L4P O6 C6 H6O .
L4P H6O O6 . .
L4P O3 P1 C3 .
L4P C3 O3 C2 .
L4P H32 C3 . .
L4P H31 C3 . .
L4P C2 C3 C1 .
L4P H2 C2 . .
L4P O2 C2 C41 .
L4P C41 O2 C42 .
L4P H412 C41 . .
L4P H411 C41 . .
L4P C42 C41 C43 .
L4P H422 C42 . .
L4P H421 C42 . .
L4P C43 C42 C44 .
L4P H43 C43 . .
L4P C45 C43 C46 .
L4P H452 C45 . .
L4P H451 C45 . .
L4P C46 C45 C47 .
L4P H462 C46 . .
L4P H461 C46 . .
L4P C47 C46 C48 .
L4P H472 C47 . .
L4P H471 C47 . .
L4P C48 C47 C49 .
L4P H48 C48 . .
L4P C50 C48 C51 .
L4P H502 C50 . .
L4P H501 C50 . .
L4P C51 C50 C52 .
L4P H512 C51 . .
L4P H511 C51 . .
L4P C52 C51 C53 .
L4P H522 C52 . .
L4P H521 C52 . .
L4P C53 C52 C54 .
L4P H53 C53 . .
L4P C55 C53 C56 .
L4P H552 C55 . .
L4P H551 C55 . .
L4P C56 C55 C57 .
L4P H562 C56 . .
L4P H561 C56 . .
L4P C57 C56 C58 .
L4P H572 C57 . .
L4P H571 C57 . .
L4P C58 C57 C59 .
L4P H58 C58 . .
L4P C60 C58 H603 .
L4P H601 C60 . .
L4P H602 C60 . .
L4P H603 C60 . .
L4P C59 C58 H593 .
L4P H591 C59 . .
L4P H592 C59 . .
L4P H593 C59 . .
L4P C54 C53 H543 .
L4P H541 C54 . .
L4P H542 C54 . .
L4P H543 C54 . .
L4P C49 C48 H493 .
L4P H491 C49 . .
L4P H492 C49 . .
L4P H493 C49 . .
L4P C44 C43 H443 .
L4P H441 C44 . .
L4P H442 C44 . .
L4P H443 C44 . .
L4P C1 C2 O1 .
L4P H12 C1 . .
L4P H11 C1 . .
L4P O1 C1 C11 .
L4P C11 O1 C12 .
L4P H112 C11 . .
L4P H111 C11 . .
L4P C12 C11 C13 .
L4P H122 C12 . .
L4P H121 C12 . .
L4P C13 C12 C15 .
L4P H13 C13 . .
L4P C14 C13 H143 .
L4P H141 C14 . .
L4P H142 C14 . .
L4P H143 C14 . .
L4P C15 C13 C16 .
L4P H152 C15 . .
L4P H151 C15 . .
L4P C16 C15 C17 .
L4P H162 C16 . .
L4P H161 C16 . .
L4P C17 C16 C18 .
L4P H172 C17 . .
L4P H171 C17 . .
L4P C18 C17 C20 .
L4P H18 C18 . .
L4P C19 C18 H193 .
L4P H191 C19 . .
L4P H192 C19 . .
L4P H193 C19 . .
L4P C20 C18 C21 .
L4P H202 C20 . .
L4P H201 C20 . .
L4P C21 C20 C22 .
L4P H212 C21 . .
L4P H211 C21 . .
L4P C22 C21 C23 .
L4P H222 C22 . .
L4P H221 C22 . .
L4P C23 C22 C25 .
L4P H23 C23 . .
L4P C24 C23 H243 .
L4P H241 C24 . .
L4P H242 C24 . .
L4P H243 C24 . .
L4P C25 C23 C26 .
L4P H252 C25 . .
L4P H251 C25 . .
L4P C26 C25 C27 .
L4P H262 C26 . .
L4P H261 C26 . .
L4P C27 C26 C28 .
L4P H272 C27 . .
L4P H271 C27 . .
L4P C28 C27 C29 .
L4P H28 C28 . .
L4P C30 C28 H303 .
L4P H301 C30 . .
L4P H302 C30 . .
L4P H303 C30 . .
L4P C29 C28 H293 .
L4P H291 C29 . .
L4P H292 C29 . .
L4P H293 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
L4P C1 C2 single 1.524 0.020
L4P O1 C1 single 1.426 0.020
L4P H12 C1 single 1.092 0.020
L4P H11 C1 single 1.092 0.020
L4P C2 C3 single 1.524 0.020
L4P O2 C2 single 1.426 0.020
L4P H2 C2 single 1.099 0.020
L4P C3 O3 single 1.426 0.020
L4P H32 C3 single 1.092 0.020
L4P H31 C3 single 1.092 0.020
L4P C5 C4 single 1.524 0.020
L4P C4 O4 single 1.426 0.020
L4P H42 C4 single 1.092 0.020
L4P H41 C4 single 1.092 0.020
L4P C6 C5 single 1.524 0.020
L4P O5 C5 single 1.432 0.020
L4P H5 C5 single 1.099 0.020
L4P O6 C6 single 1.432 0.020
L4P H62 C6 single 1.092 0.020
L4P H61 C6 single 1.092 0.020
L4P C11 O1 single 1.426 0.020
L4P C41 O2 single 1.426 0.020
L4P O3 P1 single 1.610 0.020
L4P O4 P1 single 1.610 0.020
L4P H5O O5 single 0.967 0.020
L4P H6O O6 single 0.967 0.020
L4P O1P P1 deloc 1.510 0.020
L4P P1 O2P deloc 1.510 0.020
L4P C12 C11 single 1.524 0.020
L4P H112 C11 single 1.092 0.020
L4P H111 C11 single 1.092 0.020
L4P C13 C12 single 1.524 0.020
L4P H122 C12 single 1.092 0.020
L4P H121 C12 single 1.092 0.020
L4P C14 C13 single 1.524 0.020
L4P C15 C13 single 1.524 0.020
L4P H13 C13 single 1.099 0.020
L4P H143 C14 single 1.059 0.020
L4P H142 C14 single 1.059 0.020
L4P H141 C14 single 1.059 0.020
L4P C16 C15 single 1.524 0.020
L4P H152 C15 single 1.092 0.020
L4P H151 C15 single 1.092 0.020
L4P C17 C16 single 1.524 0.020
L4P H162 C16 single 1.092 0.020
L4P H161 C16 single 1.092 0.020
L4P C18 C17 single 1.524 0.020
L4P H172 C17 single 1.092 0.020
L4P H171 C17 single 1.092 0.020
L4P C19 C18 single 1.524 0.020
L4P C20 C18 single 1.524 0.020
L4P H18 C18 single 1.099 0.020
L4P H193 C19 single 1.059 0.020
L4P H192 C19 single 1.059 0.020
L4P H191 C19 single 1.059 0.020
L4P C21 C20 single 1.524 0.020
L4P H202 C20 single 1.092 0.020
L4P H201 C20 single 1.092 0.020
L4P C22 C21 single 1.524 0.020
L4P H212 C21 single 1.092 0.020
L4P H211 C21 single 1.092 0.020
L4P C23 C22 single 1.524 0.020
L4P H222 C22 single 1.092 0.020
L4P H221 C22 single 1.092 0.020
L4P C24 C23 single 1.524 0.020
L4P C25 C23 single 1.524 0.020
L4P H23 C23 single 1.099 0.020
L4P H243 C24 single 1.059 0.020
L4P H242 C24 single 1.059 0.020
L4P H241 C24 single 1.059 0.020
L4P C26 C25 single 1.524 0.020
L4P H252 C25 single 1.092 0.020
L4P H251 C25 single 1.092 0.020
L4P C27 C26 single 1.524 0.020
L4P H262 C26 single 1.092 0.020
L4P H261 C26 single 1.092 0.020
L4P C28 C27 single 1.524 0.020
L4P H272 C27 single 1.092 0.020
L4P H271 C27 single 1.092 0.020
L4P C29 C28 single 1.524 0.020
L4P C30 C28 single 1.524 0.020
L4P H28 C28 single 1.099 0.020
L4P H293 C29 single 1.059 0.020
L4P H292 C29 single 1.059 0.020
L4P H291 C29 single 1.059 0.020
L4P H303 C30 single 1.059 0.020
L4P H302 C30 single 1.059 0.020
L4P H301 C30 single 1.059 0.020
L4P C42 C41 single 1.524 0.020
L4P H412 C41 single 1.092 0.020
L4P H411 C41 single 1.092 0.020
L4P C43 C42 single 1.524 0.020
L4P H422 C42 single 1.092 0.020
L4P H421 C42 single 1.092 0.020
L4P C44 C43 single 1.524 0.020
L4P C45 C43 single 1.524 0.020
L4P H43 C43 single 1.099 0.020
L4P H443 C44 single 1.059 0.020
L4P H442 C44 single 1.059 0.020
L4P H441 C44 single 1.059 0.020
L4P C46 C45 single 1.524 0.020
L4P H452 C45 single 1.092 0.020
L4P H451 C45 single 1.092 0.020
L4P C47 C46 single 1.524 0.020
L4P H462 C46 single 1.092 0.020
L4P H461 C46 single 1.092 0.020
L4P C48 C47 single 1.524 0.020
L4P H472 C47 single 1.092 0.020
L4P H471 C47 single 1.092 0.020
L4P C49 C48 single 1.524 0.020
L4P C50 C48 single 1.524 0.020
L4P H48 C48 single 1.099 0.020
L4P H493 C49 single 1.059 0.020
L4P H492 C49 single 1.059 0.020
L4P H491 C49 single 1.059 0.020
L4P C51 C50 single 1.524 0.020
L4P H502 C50 single 1.092 0.020
L4P H501 C50 single 1.092 0.020
L4P C52 C51 single 1.524 0.020
L4P H512 C51 single 1.092 0.020
L4P H511 C51 single 1.092 0.020
L4P C53 C52 single 1.524 0.020
L4P H522 C52 single 1.092 0.020
L4P H521 C52 single 1.092 0.020
L4P C54 C53 single 1.524 0.020
L4P C55 C53 single 1.524 0.020
L4P H53 C53 single 1.099 0.020
L4P H543 C54 single 1.059 0.020
L4P H542 C54 single 1.059 0.020
L4P H541 C54 single 1.059 0.020
L4P C56 C55 single 1.524 0.020
L4P H552 C55 single 1.092 0.020
L4P H551 C55 single 1.092 0.020
L4P C57 C56 single 1.524 0.020
L4P H562 C56 single 1.092 0.020
L4P H561 C56 single 1.092 0.020
L4P C58 C57 single 1.524 0.020
L4P H572 C57 single 1.092 0.020
L4P H571 C57 single 1.092 0.020
L4P C59 C58 single 1.524 0.020
L4P C60 C58 single 1.524 0.020
L4P H58 C58 single 1.099 0.020
L4P H593 C59 single 1.059 0.020
L4P H592 C59 single 1.059 0.020
L4P H591 C59 single 1.059 0.020
L4P H603 C60 single 1.059 0.020
L4P H602 C60 single 1.059 0.020
L4P H601 C60 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
L4P O2P P1 O1P 119.900 3.000
L4P O2P P1 O4 108.200 3.000
L4P O2P P1 O3 108.200 3.000
L4P O1P P1 O4 108.200 3.000
L4P O1P P1 O3 108.200 3.000
L4P O4 P1 O3 102.600 3.000
L4P P1 O4 C4 120.500 3.000
L4P O4 C4 H42 109.470 3.000
L4P O4 C4 H41 109.470 3.000
L4P O4 C4 C5 109.470 3.000
L4P H42 C4 H41 107.900 3.000
L4P H42 C4 C5 109.470 3.000
L4P H41 C4 C5 109.470 3.000
L4P C4 C5 H5 108.340 3.000
L4P C4 C5 O5 109.470 3.000
L4P C4 C5 C6 109.470 3.000
L4P H5 C5 O5 109.470 3.000
L4P H5 C5 C6 108.340 3.000
L4P O5 C5 C6 109.470 3.000
L4P C5 O5 H5O 109.470 3.000
L4P C5 C6 H62 109.470 3.000
L4P C5 C6 H61 109.470 3.000
L4P C5 C6 O6 109.470 3.000
L4P H62 C6 H61 107.900 3.000
L4P H62 C6 O6 109.470 3.000
L4P H61 C6 O6 109.470 3.000
L4P C6 O6 H6O 109.470 3.000
L4P P1 O3 C3 120.500 3.000
L4P O3 C3 H32 109.470 3.000
L4P O3 C3 H31 109.470 3.000
L4P O3 C3 C2 109.470 3.000
L4P H32 C3 H31 107.900 3.000
L4P H32 C3 C2 109.470 3.000
L4P H31 C3 C2 109.470 3.000
L4P C3 C2 H2 108.340 3.000
L4P C3 C2 O2 109.470 3.000
L4P C3 C2 C1 109.470 3.000
L4P H2 C2 O2 109.470 3.000
L4P H2 C2 C1 108.340 3.000
L4P O2 C2 C1 109.470 3.000
L4P C2 O2 C41 111.800 3.000
L4P O2 C41 H412 109.470 3.000
L4P O2 C41 H411 109.470 3.000
L4P O2 C41 C42 109.470 3.000
L4P H412 C41 H411 107.900 3.000
L4P H412 C41 C42 109.470 3.000
L4P H411 C41 C42 109.470 3.000
L4P C41 C42 H422 109.470 3.000
L4P C41 C42 H421 109.470 3.000
L4P C41 C42 C43 111.000 3.000
L4P H422 C42 H421 107.900 3.000
L4P H422 C42 C43 109.470 3.000
L4P H421 C42 C43 109.470 3.000
L4P C42 C43 H43 108.340 3.000
L4P C42 C43 C45 109.470 3.000
L4P C42 C43 C44 111.000 3.000
L4P H43 C43 C45 108.340 3.000
L4P H43 C43 C44 108.340 3.000
L4P C45 C43 C44 111.000 3.000
L4P C43 C45 H452 109.470 3.000
L4P C43 C45 H451 109.470 3.000
L4P C43 C45 C46 111.000 3.000
L4P H452 C45 H451 107.900 3.000
L4P H452 C45 C46 109.470 3.000
L4P H451 C45 C46 109.470 3.000
L4P C45 C46 H462 109.470 3.000
L4P C45 C46 H461 109.470 3.000
L4P C45 C46 C47 111.000 3.000
L4P H462 C46 H461 107.900 3.000
L4P H462 C46 C47 109.470 3.000
L4P H461 C46 C47 109.470 3.000
L4P C46 C47 H472 109.470 3.000
L4P C46 C47 H471 109.470 3.000
L4P C46 C47 C48 111.000 3.000
L4P H472 C47 H471 107.900 3.000
L4P H472 C47 C48 109.470 3.000
L4P H471 C47 C48 109.470 3.000
L4P C47 C48 H48 108.340 3.000
L4P C47 C48 C50 109.470 3.000
L4P C47 C48 C49 111.000 3.000
L4P H48 C48 C50 108.340 3.000
L4P H48 C48 C49 108.340 3.000
L4P C50 C48 C49 111.000 3.000
L4P C48 C50 H502 109.470 3.000
L4P C48 C50 H501 109.470 3.000
L4P C48 C50 C51 111.000 3.000
L4P H502 C50 H501 107.900 3.000
L4P H502 C50 C51 109.470 3.000
L4P H501 C50 C51 109.470 3.000
L4P C50 C51 H512 109.470 3.000
L4P C50 C51 H511 109.470 3.000
L4P C50 C51 C52 111.000 3.000
L4P H512 C51 H511 107.900 3.000
L4P H512 C51 C52 109.470 3.000
L4P H511 C51 C52 109.470 3.000
L4P C51 C52 H522 109.470 3.000
L4P C51 C52 H521 109.470 3.000
L4P C51 C52 C53 111.000 3.000
L4P H522 C52 H521 107.900 3.000
L4P H522 C52 C53 109.470 3.000
L4P H521 C52 C53 109.470 3.000
L4P C52 C53 H53 108.340 3.000
L4P C52 C53 C55 109.470 3.000
L4P C52 C53 C54 111.000 3.000
L4P H53 C53 C55 108.340 3.000
L4P H53 C53 C54 108.340 3.000
L4P C55 C53 C54 111.000 3.000
L4P C53 C55 H552 109.470 3.000
L4P C53 C55 H551 109.470 3.000
L4P C53 C55 C56 111.000 3.000
L4P H552 C55 H551 107.900 3.000
L4P H552 C55 C56 109.470 3.000
L4P H551 C55 C56 109.470 3.000
L4P C55 C56 H562 109.470 3.000
L4P C55 C56 H561 109.470 3.000
L4P C55 C56 C57 111.000 3.000
L4P H562 C56 H561 107.900 3.000
L4P H562 C56 C57 109.470 3.000
L4P H561 C56 C57 109.470 3.000
L4P C56 C57 H572 109.470 3.000
L4P C56 C57 H571 109.470 3.000
L4P C56 C57 C58 111.000 3.000
L4P H572 C57 H571 107.900 3.000
L4P H572 C57 C58 109.470 3.000
L4P H571 C57 C58 109.470 3.000
L4P C57 C58 H58 108.340 3.000
L4P C57 C58 C60 111.000 3.000
L4P C57 C58 C59 111.000 3.000
L4P H58 C58 C60 108.340 3.000
L4P H58 C58 C59 108.340 3.000
L4P C60 C58 C59 111.000 3.000
L4P C58 C60 H601 109.470 3.000
L4P C58 C60 H602 109.470 3.000
L4P C58 C60 H603 109.470 3.000
L4P H601 C60 H602 109.470 3.000
L4P H601 C60 H603 109.470 3.000
L4P H602 C60 H603 109.470 3.000
L4P C58 C59 H591 109.470 3.000
L4P C58 C59 H592 109.470 3.000
L4P C58 C59 H593 109.470 3.000
L4P H591 C59 H592 109.470 3.000
L4P H591 C59 H593 109.470 3.000
L4P H592 C59 H593 109.470 3.000
L4P C53 C54 H541 109.470 3.000
L4P C53 C54 H542 109.470 3.000
L4P C53 C54 H543 109.470 3.000
L4P H541 C54 H542 109.470 3.000
L4P H541 C54 H543 109.470 3.000
L4P H542 C54 H543 109.470 3.000
L4P C48 C49 H491 109.470 3.000
L4P C48 C49 H492 109.470 3.000
L4P C48 C49 H493 109.470 3.000
L4P H491 C49 H492 109.470 3.000
L4P H491 C49 H493 109.470 3.000
L4P H492 C49 H493 109.470 3.000
L4P C43 C44 H441 109.470 3.000
L4P C43 C44 H442 109.470 3.000
L4P C43 C44 H443 109.470 3.000
L4P H441 C44 H442 109.470 3.000
L4P H441 C44 H443 109.470 3.000
L4P H442 C44 H443 109.470 3.000
L4P C2 C1 H12 109.470 3.000
L4P C2 C1 H11 109.470 3.000
L4P C2 C1 O1 109.470 3.000
L4P H12 C1 H11 107.900 3.000
L4P H12 C1 O1 109.470 3.000
L4P H11 C1 O1 109.470 3.000
L4P C1 O1 C11 111.800 3.000
L4P O1 C11 H112 109.470 3.000
L4P O1 C11 H111 109.470 3.000
L4P O1 C11 C12 109.470 3.000
L4P H112 C11 H111 107.900 3.000
L4P H112 C11 C12 109.470 3.000
L4P H111 C11 C12 109.470 3.000
L4P C11 C12 H122 109.470 3.000
L4P C11 C12 H121 109.470 3.000
L4P C11 C12 C13 111.000 3.000
L4P H122 C12 H121 107.900 3.000
L4P H122 C12 C13 109.470 3.000
L4P H121 C12 C13 109.470 3.000
L4P C12 C13 H13 108.340 3.000
L4P C12 C13 C14 111.000 3.000
L4P C12 C13 C15 109.470 3.000
L4P H13 C13 C14 108.340 3.000
L4P H13 C13 C15 108.340 3.000
L4P C14 C13 C15 111.000 3.000
L4P C13 C14 H141 109.470 3.000
L4P C13 C14 H142 109.470 3.000
L4P C13 C14 H143 109.470 3.000
L4P H141 C14 H142 109.470 3.000
L4P H141 C14 H143 109.470 3.000
L4P H142 C14 H143 109.470 3.000
L4P C13 C15 H152 109.470 3.000
L4P C13 C15 H151 109.470 3.000
L4P C13 C15 C16 111.000 3.000
L4P H152 C15 H151 107.900 3.000
L4P H152 C15 C16 109.470 3.000
L4P H151 C15 C16 109.470 3.000
L4P C15 C16 H162 109.470 3.000
L4P C15 C16 H161 109.470 3.000
L4P C15 C16 C17 111.000 3.000
L4P H162 C16 H161 107.900 3.000
L4P H162 C16 C17 109.470 3.000
L4P H161 C16 C17 109.470 3.000
L4P C16 C17 H172 109.470 3.000
L4P C16 C17 H171 109.470 3.000
L4P C16 C17 C18 111.000 3.000
L4P H172 C17 H171 107.900 3.000
L4P H172 C17 C18 109.470 3.000
L4P H171 C17 C18 109.470 3.000
L4P C17 C18 H18 108.340 3.000
L4P C17 C18 C19 111.000 3.000
L4P C17 C18 C20 109.470 3.000
L4P H18 C18 C19 108.340 3.000
L4P H18 C18 C20 108.340 3.000
L4P C19 C18 C20 111.000 3.000
L4P C18 C19 H191 109.470 3.000
L4P C18 C19 H192 109.470 3.000
L4P C18 C19 H193 109.470 3.000
L4P H191 C19 H192 109.470 3.000
L4P H191 C19 H193 109.470 3.000
L4P H192 C19 H193 109.470 3.000
L4P C18 C20 H202 109.470 3.000
L4P C18 C20 H201 109.470 3.000
L4P C18 C20 C21 111.000 3.000
L4P H202 C20 H201 107.900 3.000
L4P H202 C20 C21 109.470 3.000
L4P H201 C20 C21 109.470 3.000
L4P C20 C21 H212 109.470 3.000
L4P C20 C21 H211 109.470 3.000
L4P C20 C21 C22 111.000 3.000
L4P H212 C21 H211 107.900 3.000
L4P H212 C21 C22 109.470 3.000
L4P H211 C21 C22 109.470 3.000
L4P C21 C22 H222 109.470 3.000
L4P C21 C22 H221 109.470 3.000
L4P C21 C22 C23 111.000 3.000
L4P H222 C22 H221 107.900 3.000
L4P H222 C22 C23 109.470 3.000
L4P H221 C22 C23 109.470 3.000
L4P C22 C23 H23 108.340 3.000
L4P C22 C23 C24 111.000 3.000
L4P C22 C23 C25 109.470 3.000
L4P H23 C23 C24 108.340 3.000
L4P H23 C23 C25 108.340 3.000
L4P C24 C23 C25 111.000 3.000
L4P C23 C24 H241 109.470 3.000
L4P C23 C24 H242 109.470 3.000
L4P C23 C24 H243 109.470 3.000
L4P H241 C24 H242 109.470 3.000
L4P H241 C24 H243 109.470 3.000
L4P H242 C24 H243 109.470 3.000
L4P C23 C25 H252 109.470 3.000
L4P C23 C25 H251 109.470 3.000
L4P C23 C25 C26 111.000 3.000
L4P H252 C25 H251 107.900 3.000
L4P H252 C25 C26 109.470 3.000
L4P H251 C25 C26 109.470 3.000
L4P C25 C26 H262 109.470 3.000
L4P C25 C26 H261 109.470 3.000
L4P C25 C26 C27 111.000 3.000
L4P H262 C26 H261 107.900 3.000
L4P H262 C26 C27 109.470 3.000
L4P H261 C26 C27 109.470 3.000
L4P C26 C27 H272 109.470 3.000
L4P C26 C27 H271 109.470 3.000
L4P C26 C27 C28 111.000 3.000
L4P H272 C27 H271 107.900 3.000
L4P H272 C27 C28 109.470 3.000
L4P H271 C27 C28 109.470 3.000
L4P C27 C28 H28 108.340 3.000
L4P C27 C28 C30 111.000 3.000
L4P C27 C28 C29 111.000 3.000
L4P H28 C28 C30 108.340 3.000
L4P H28 C28 C29 108.340 3.000
L4P C30 C28 C29 111.000 3.000
L4P C28 C30 H301 109.470 3.000
L4P C28 C30 H302 109.470 3.000
L4P C28 C30 H303 109.470 3.000
L4P H301 C30 H302 109.470 3.000
L4P H301 C30 H303 109.470 3.000
L4P H302 C30 H303 109.470 3.000
L4P C28 C29 H291 109.470 3.000
L4P C28 C29 H292 109.470 3.000
L4P C28 C29 H293 109.470 3.000
L4P H291 C29 H292 109.470 3.000
L4P H291 C29 H293 109.470 3.000
L4P H292 C29 H293 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
L4P var_1 O2P P1 O4 C4 -54.530 20.000 1
L4P var_2 P1 O4 C4 C5 -180.000 20.000 1
L4P var_3 O4 C4 C5 C6 179.777 20.000 3
L4P var_4 C4 C5 O5 H5O 84.715 20.000 1
L4P var_5 C4 C5 C6 O6 178.770 20.000 3
L4P var_6 C5 C6 O6 H6O 21.437 20.000 1
L4P var_7 O2P P1 O3 C3 175.564 20.000 1
L4P var_8 P1 O3 C3 C2 -179.995 20.000 1
L4P var_9 O3 C3 C2 C1 -60.229 20.000 3
L4P var_10 C3 C2 O2 C41 -59.994 20.000 1
L4P var_11 C2 O2 C41 C42 179.958 20.000 1
L4P var_12 O2 C41 C42 C43 178.978 20.000 3
L4P var_13 C41 C42 C43 C44 -58.596 20.000 3
L4P var_14 C42 C43 C45 C46 63.764 20.000 3
L4P var_15 C43 C45 C46 C47 -177.766 20.000 3
L4P var_16 C45 C46 C47 C48 -177.125 20.000 3
L4P var_17 C46 C47 C48 C49 -62.731 20.000 3
L4P var_18 C47 C48 C50 C51 -173.101 20.000 3
L4P var_19 C48 C50 C51 C52 56.742 20.000 3
L4P var_20 C50 C51 C52 C53 57.018 20.000 3
L4P var_21 C51 C52 C53 C54 -177.043 20.000 3
L4P var_22 C52 C53 C55 C56 -172.917 20.000 3
L4P var_23 C53 C55 C56 C57 177.959 20.000 3
L4P var_24 C55 C56 C57 C58 178.997 20.000 3
L4P var_25 C56 C57 C58 C59 -58.998 20.000 3
L4P var_26 C57 C58 C60 H603 -175.946 20.000 3
L4P var_27 C57 C58 C59 H593 -177.658 20.000 3
L4P var_28 C52 C53 C54 H543 172.025 20.000 3
L4P var_29 C47 C48 C49 H493 -55.902 20.000 3
L4P var_30 C42 C43 C44 H443 -174.232 20.000 3
L4P var_31 C3 C2 C1 O1 178.818 20.000 3
L4P var_32 C2 C1 O1 C11 179.106 20.000 1
L4P var_33 C1 O1 C11 C12 179.993 20.000 1
L4P var_34 O1 C11 C12 C13 179.038 20.000 3
L4P var_35 C11 C12 C13 C15 175.469 20.000 3
L4P var_36 C12 C13 C14 H143 -174.214 20.000 3
L4P var_37 C12 C13 C15 C16 63.695 20.000 3
L4P var_38 C13 C15 C16 C17 -177.744 20.000 3
L4P var_39 C15 C16 C17 C18 -177.105 20.000 3
L4P var_40 C16 C17 C18 C20 175.159 20.000 3
L4P var_41 C17 C18 C19 H193 -55.873 20.000 3
L4P var_42 C17 C18 C20 C21 -173.113 20.000 3
L4P var_43 C18 C20 C21 C22 56.707 20.000 3
L4P var_44 C20 C21 C22 C23 57.104 20.000 3
L4P var_45 C21 C22 C23 C25 57.054 20.000 3
L4P var_46 C22 C23 C24 H243 171.988 20.000 3
L4P var_47 C22 C23 C25 C26 -52.883 20.000 3
L4P var_48 C23 C25 C26 C27 177.951 20.000 3
L4P var_49 C25 C26 C27 C28 178.985 20.000 3
L4P var_50 C26 C27 C28 C29 -59.000 20.000 3
L4P var_51 C27 C28 C30 H303 -175.939 20.000 3
L4P var_52 C27 C28 C29 H293 -177.743 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
L4P chir_01 C2 C1 C3 O2 negativ
L4P chir_02 C5 C4 C6 O5 negativ
L4P chir_03 C13 C12 C14 C15 positiv
L4P chir_04 C18 C17 C19 C20 positiv
L4P chir_05 C23 C22 C24 C25 positiv
L4P chir_06 C28 C27 C29 C30 negativ
L4P chir_07 C43 C42 C44 C45 positiv
L4P chir_08 C48 C47 C49 C50 positiv
L4P chir_09 C53 C52 C54 C55 positiv
L4P chir_10 C58 C57 C59 C60 negativ
# ------------------------------------------------------
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