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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
LHG LHG '1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCERO' non-polymer 123 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LHG
#
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
LHG O10 O O -0.500 0.000 0.000 0.000
LHG C23 C C 0.000 -1.179 0.397 0.130
LHG C24 C CH2 0.000 -1.949 0.075 1.385
LHG H241 H H 0.000 -2.839 -0.503 1.127
LHG H242 H H 0.000 -2.249 1.004 1.875
LHG C25 C CH2 0.000 -1.065 -0.741 2.331
LHG H251 H H 0.000 -0.176 -0.162 2.587
LHG H252 H H 0.000 -0.765 -1.668 1.838
LHG C26 C CH2 0.000 -1.847 -1.068 3.604
LHG H261 H H 0.000 -2.737 -1.646 3.346
LHG H262 H H 0.000 -2.148 -0.140 4.095
LHG C27 C CH2 0.000 -0.963 -1.883 4.550
LHG H271 H H 0.000 -0.073 -1.304 4.805
LHG H272 H H 0.000 -0.662 -2.811 4.057
LHG C28 C CH2 0.000 -1.744 -2.210 5.824
LHG H281 H H 0.000 -2.634 -2.788 5.566
LHG H282 H H 0.000 -2.044 -1.282 6.314
LHG C29 C CH2 0.000 -0.861 -3.026 6.770
LHG H291 H H 0.000 0.029 -2.447 7.026
LHG H292 H H 0.000 -0.561 -3.954 6.277
LHG C30 C CH2 0.000 -1.643 -3.353 8.043
LHG H301 H H 0.000 -2.532 -3.932 7.785
LHG H302 H H 0.000 -1.944 -2.425 8.534
LHG C31 C CH2 0.000 -0.758 -4.169 8.989
LHG H311 H H 0.000 0.131 -3.589 9.244
LHG H312 H H 0.000 -0.458 -5.096 8.496
LHG C32 C CH2 0.000 -1.540 -4.496 10.263
LHG H321 H H 0.000 -2.430 -5.073 10.005
LHG H322 H H 0.000 -1.840 -3.567 10.754
LHG C33 C CH2 0.000 -0.657 -5.312 11.208
LHG H331 H H 0.000 0.233 -4.733 11.464
LHG H332 H H 0.000 -0.357 -6.239 10.715
LHG C34 C CH2 0.000 -1.438 -5.639 12.482
LHG H341 H H 0.000 -2.328 -6.217 12.225
LHG H342 H H 0.000 -1.739 -4.711 12.973
LHG C35 C CH2 0.000 -0.554 -6.454 13.428
LHG H351 H H 0.000 0.336 -5.875 13.684
LHG H352 H H 0.000 -0.253 -7.382 12.936
LHG C36 C CH2 0.000 -1.336 -6.781 14.701
LHG H361 H H 0.000 -2.226 -7.359 14.443
LHG H362 H H 0.000 -1.636 -5.853 15.192
LHG C37 C CH2 0.000 -0.452 -7.597 15.647
LHG H371 H H 0.000 0.438 -7.018 15.903
LHG H372 H H 0.000 -0.152 -8.525 15.154
LHG C38 C CH3 0.000 -1.234 -7.924 16.921
LHG H383 H H 0.000 -0.624 -8.490 17.579
LHG H382 H H 0.000 -1.527 -7.025 17.401
LHG H381 H H 0.000 -2.099 -8.487 16.675
LHG O8 O O2 -0.500 -1.719 1.061 -0.782
LHG C6 C CH2 0.000 -1.017 1.420 -2.058
LHG HC61 H H 0.000 -0.717 0.492 -2.548
LHG HC62 H H 0.000 -0.127 1.998 -1.800
LHG C5 C CH1 0.000 -1.901 2.237 -3.003
LHG HC5 H H 0.000 -1.292 2.564 -3.857
LHG C4 C CH2 0.000 -2.422 3.475 -2.273
LHG HC41 H H 0.000 -3.122 4.010 -2.918
LHG HC42 H H 0.000 -1.584 4.130 -2.025
LHG O6 O O2 0.000 -3.088 3.076 -1.073
LHG P P P 0.000 -3.607 4.422 -0.358
LHG O4 O OP -0.500 -4.629 5.071 -1.213
LHG O5 O OP -0.500 -2.466 5.349 -0.161
LHG O3 O O2 0.000 -4.254 4.056 1.070
LHG C3 C CH2 0.000 -4.587 5.294 1.701
LHG HC31 H H 0.000 -5.300 5.840 1.079
LHG HC32 H H 0.000 -3.683 5.893 1.827
LHG C2 C CH1 0.000 -5.211 5.016 3.070
LHG HC2 H H 0.000 -6.069 4.340 2.951
LHG O2 O OH1 0.000 -4.239 4.406 3.922
LHG H02 H H 0.000 -3.484 5.001 4.026
LHG C1 C CH2 0.000 -5.681 6.332 3.694
LHG HC11 H H 0.000 -6.355 6.841 3.003
LHG HC12 H H 0.000 -4.816 6.969 3.892
LHG O1 O OH1 0.000 -6.366 6.062 4.918
LHG HO1 H H 0.000 -6.662 6.894 5.312
LHG O7 O O2 -0.500 -3.060 1.437 -3.521
LHG C7 C C 0.000 -3.571 1.630 -4.647
LHG O9 O O -0.500 -3.115 2.520 -5.397
LHG C8 C CH2 0.000 -4.735 0.785 -5.099
LHG HC81 H H 0.000 -5.568 0.912 -4.404
LHG HC82 H H 0.000 -4.437 -0.265 -5.119
LHG C9 C CH2 0.000 -5.167 1.221 -6.501
LHG HC91 H H 0.000 -4.333 1.094 -7.194
LHG HC92 H H 0.000 -5.464 2.272 -6.479
LHG C10 C CH2 0.000 -6.349 0.365 -6.959
LHG H101 H H 0.000 -7.182 0.493 -6.265
LHG H102 H H 0.000 -6.051 -0.686 -6.979
LHG C11 C CH2 0.000 -6.780 0.800 -8.361
LHG H111 H H 0.000 -5.946 0.672 -9.054
LHG H112 H H 0.000 -7.076 1.851 -8.341
LHG C12 C CH2 0.000 -7.962 -0.056 -8.820
LHG H121 H H 0.000 -8.795 0.073 -8.125
LHG H122 H H 0.000 -7.665 -1.106 -8.839
LHG C13 C CH2 0.000 -8.393 0.380 -10.222
LHG H131 H H 0.000 -7.559 0.252 -10.914
LHG H132 H H 0.000 -8.690 1.431 -10.201
LHG C14 C CH2 0.000 -9.575 -0.476 -10.681
LHG H141 H H 0.000 -10.408 -0.349 -9.987
LHG H142 H H 0.000 -9.277 -1.526 -10.701
LHG C15 C CH2 0.000 -10.007 -0.040 -12.082
LHG H151 H H 0.000 -9.172 -0.168 -12.775
LHG H152 H H 0.000 -10.303 1.010 -12.060
LHG C16 C CH2 0.000 -11.189 -0.897 -12.542
LHG H161 H H 0.000 -12.021 -0.769 -11.847
LHG H162 H H 0.000 -10.890 -1.947 -12.562
LHG C17 C CH2 0.000 -11.620 -0.461 -13.943
LHG H171 H H 0.000 -10.786 -0.588 -14.637
LHG H172 H H 0.000 -11.917 0.590 -13.922
LHG C18 C CH2 0.000 -12.802 -1.317 -14.402
LHG H181 H H 0.000 -13.635 -1.189 -13.708
LHG H182 H H 0.000 -12.504 -2.367 -14.421
LHG C19 C CH2 0.000 -13.233 -0.882 -15.804
LHG H191 H H 0.000 -12.399 -1.011 -16.497
LHG H192 H H 0.000 -13.529 0.168 -15.784
LHG C20 C CH2 0.000 -14.416 -1.738 -16.263
LHG H201 H H 0.000 -15.249 -1.610 -15.568
LHG H202 H H 0.000 -14.118 -2.789 -16.282
LHG C21 C CH2 0.000 -14.847 -1.303 -17.665
LHG H211 H H 0.000 -14.012 -1.430 -18.357
LHG H212 H H 0.000 -15.143 -0.252 -17.644
LHG C22 C CH3 0.000 -16.029 -2.159 -18.124
LHG H223 H H 0.000 -15.743 -3.180 -18.146
LHG H222 H H 0.000 -16.840 -2.037 -17.453
LHG H221 H H 0.000 -16.330 -1.859 -19.096
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
LHG O10 n/a C23 START
LHG C23 O10 O8 .
LHG C24 C23 C25 .
LHG H241 C24 . .
LHG H242 C24 . .
LHG C25 C24 C26 .
LHG H251 C25 . .
LHG H252 C25 . .
LHG C26 C25 C27 .
LHG H261 C26 . .
LHG H262 C26 . .
LHG C27 C26 C28 .
LHG H271 C27 . .
LHG H272 C27 . .
LHG C28 C27 C29 .
LHG H281 C28 . .
LHG H282 C28 . .
LHG C29 C28 C30 .
LHG H291 C29 . .
LHG H292 C29 . .
LHG C30 C29 C31 .
LHG H301 C30 . .
LHG H302 C30 . .
LHG C31 C30 C32 .
LHG H311 C31 . .
LHG H312 C31 . .
LHG C32 C31 C33 .
LHG H321 C32 . .
LHG H322 C32 . .
LHG C33 C32 C34 .
LHG H331 C33 . .
LHG H332 C33 . .
LHG C34 C33 C35 .
LHG H341 C34 . .
LHG H342 C34 . .
LHG C35 C34 C36 .
LHG H351 C35 . .
LHG H352 C35 . .
LHG C36 C35 C37 .
LHG H361 C36 . .
LHG H362 C36 . .
LHG C37 C36 C38 .
LHG H371 C37 . .
LHG H372 C37 . .
LHG C38 C37 H381 .
LHG H383 C38 . .
LHG H382 C38 . .
LHG H381 C38 . .
LHG O8 C23 C6 .
LHG C6 O8 C5 .
LHG HC61 C6 . .
LHG HC62 C6 . .
LHG C5 C6 O7 .
LHG HC5 C5 . .
LHG C4 C5 O6 .
LHG HC41 C4 . .
LHG HC42 C4 . .
LHG O6 C4 P .
LHG P O6 O3 .
LHG O4 P . .
LHG O5 P . .
LHG O3 P C3 .
LHG C3 O3 C2 .
LHG HC31 C3 . .
LHG HC32 C3 . .
LHG C2 C3 C1 .
LHG HC2 C2 . .
LHG O2 C2 H02 .
LHG H02 O2 . .
LHG C1 C2 O1 .
LHG HC11 C1 . .
LHG HC12 C1 . .
LHG O1 C1 HO1 .
LHG HO1 O1 . .
LHG O7 C5 C7 .
LHG C7 O7 C8 .
LHG O9 C7 . .
LHG C8 C7 C9 .
LHG HC81 C8 . .
LHG HC82 C8 . .
LHG C9 C8 C10 .
LHG HC91 C9 . .
LHG HC92 C9 . .
LHG C10 C9 C11 .
LHG H101 C10 . .
LHG H102 C10 . .
LHG C11 C10 C12 .
LHG H111 C11 . .
LHG H112 C11 . .
LHG C12 C11 C13 .
LHG H121 C12 . .
LHG H122 C12 . .
LHG C13 C12 C14 .
LHG H131 C13 . .
LHG H132 C13 . .
LHG C14 C13 C15 .
LHG H141 C14 . .
LHG H142 C14 . .
LHG C15 C14 C16 .
LHG H151 C15 . .
LHG H152 C15 . .
LHG C16 C15 C17 .
LHG H161 C16 . .
LHG H162 C16 . .
LHG C17 C16 C18 .
LHG H171 C17 . .
LHG H172 C17 . .
LHG C18 C17 C19 .
LHG H181 C18 . .
LHG H182 C18 . .
LHG C19 C18 C20 .
LHG H191 C19 . .
LHG H192 C19 . .
LHG C20 C19 C21 .
LHG H201 C20 . .
LHG H202 C20 . .
LHG C21 C20 C22 .
LHG H211 C21 . .
LHG H212 C21 . .
LHG C22 C21 H221 .
LHG H223 C22 . .
LHG H222 C22 . .
LHG H221 C22 . 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
LHG O1 C1 single 1.432 0.020
LHG HO1 O1 single 0.967 0.020
LHG C1 C2 single 1.524 0.020
LHG HC11 C1 single 1.092 0.020
LHG HC12 C1 single 1.092 0.020
LHG O2 C2 single 1.432 0.020
LHG C2 C3 single 1.524 0.020
LHG HC2 C2 single 1.099 0.020
LHG H02 O2 single 0.967 0.020
LHG C3 O3 single 1.426 0.020
LHG HC31 C3 single 1.092 0.020
LHG HC32 C3 single 1.092 0.020
LHG O3 P single 1.610 0.020
LHG O4 P deloc 1.510 0.020
LHG O5 P deloc 1.510 0.020
LHG P O6 single 1.610 0.020
LHG O6 C4 single 1.426 0.020
LHG C4 C5 single 1.524 0.020
LHG HC41 C4 single 1.092 0.020
LHG HC42 C4 single 1.092 0.020
LHG C5 C6 single 1.524 0.020
LHG O7 C5 single 1.426 0.020
LHG HC5 C5 single 1.099 0.020
LHG C6 O8 single 1.426 0.020
LHG HC61 C6 single 1.092 0.020
LHG HC62 C6 single 1.092 0.020
LHG C7 O7 deloc 1.454 0.020
LHG O9 C7 deloc 1.220 0.020
LHG C8 C7 single 1.510 0.020
LHG C9 C8 single 1.524 0.020
LHG HC81 C8 single 1.092 0.020
LHG HC82 C8 single 1.092 0.020
LHG C10 C9 single 1.524 0.020
LHG HC91 C9 single 1.092 0.020
LHG HC92 C9 single 1.092 0.020
LHG C11 C10 single 1.524 0.020
LHG H101 C10 single 1.092 0.020
LHG H102 C10 single 1.092 0.020
LHG O8 C23 deloc 1.454 0.020
LHG C23 O10 deloc 1.220 0.020
LHG C24 C23 single 1.510 0.020
LHG C25 C24 single 1.524 0.020
LHG H241 C24 single 1.092 0.020
LHG H242 C24 single 1.092 0.020
LHG C12 C11 single 1.524 0.020
LHG H111 C11 single 1.092 0.020
LHG H112 C11 single 1.092 0.020
LHG C13 C12 single 1.524 0.020
LHG H121 C12 single 1.092 0.020
LHG H122 C12 single 1.092 0.020
LHG C14 C13 single 1.524 0.020
LHG H131 C13 single 1.092 0.020
LHG H132 C13 single 1.092 0.020
LHG C15 C14 single 1.524 0.020
LHG H141 C14 single 1.092 0.020
LHG H142 C14 single 1.092 0.020
LHG C16 C15 single 1.524 0.020
LHG H151 C15 single 1.092 0.020
LHG H152 C15 single 1.092 0.020
LHG C17 C16 single 1.524 0.020
LHG H161 C16 single 1.092 0.020
LHG H162 C16 single 1.092 0.020
LHG C18 C17 single 1.524 0.020
LHG H171 C17 single 1.092 0.020
LHG H172 C17 single 1.092 0.020
LHG C19 C18 single 1.524 0.020
LHG H181 C18 single 1.092 0.020
LHG H182 C18 single 1.092 0.020
LHG C20 C19 single 1.524 0.020
LHG H191 C19 single 1.092 0.020
LHG H192 C19 single 1.092 0.020
LHG C21 C20 single 1.524 0.020
LHG H201 C20 single 1.092 0.020
LHG H202 C20 single 1.092 0.020
LHG C22 C21 single 1.513 0.020
LHG H211 C21 single 1.092 0.020
LHG H212 C21 single 1.092 0.020
LHG H221 C22 single 1.059 0.020
LHG H222 C22 single 1.059 0.020
LHG H223 C22 single 1.059 0.020
LHG C26 C25 single 1.524 0.020
LHG H251 C25 single 1.092 0.020
LHG H252 C25 single 1.092 0.020
LHG C27 C26 single 1.524 0.020
LHG H261 C26 single 1.092 0.020
LHG H262 C26 single 1.092 0.020
LHG C28 C27 single 1.524 0.020
LHG H271 C27 single 1.092 0.020
LHG H272 C27 single 1.092 0.020
LHG C29 C28 single 1.524 0.020
LHG H281 C28 single 1.092 0.020
LHG H282 C28 single 1.092 0.020
LHG C30 C29 single 1.524 0.020
LHG H291 C29 single 1.092 0.020
LHG H292 C29 single 1.092 0.020
LHG C31 C30 single 1.524 0.020
LHG H301 C30 single 1.092 0.020
LHG H302 C30 single 1.092 0.020
LHG C32 C31 single 1.524 0.020
LHG H311 C31 single 1.092 0.020
LHG H312 C31 single 1.092 0.020
LHG C33 C32 single 1.524 0.020
LHG H321 C32 single 1.092 0.020
LHG H322 C32 single 1.092 0.020
LHG C34 C33 single 1.524 0.020
LHG H331 C33 single 1.092 0.020
LHG H332 C33 single 1.092 0.020
LHG C35 C34 single 1.524 0.020
LHG H341 C34 single 1.092 0.020
LHG H342 C34 single 1.092 0.020
LHG C36 C35 single 1.524 0.020
LHG H351 C35 single 1.092 0.020
LHG H352 C35 single 1.092 0.020
LHG C37 C36 single 1.524 0.020
LHG H361 C36 single 1.092 0.020
LHG H362 C36 single 1.092 0.020
LHG C38 C37 single 1.513 0.020
LHG H371 C37 single 1.092 0.020
LHG H372 C37 single 1.092 0.020
LHG H381 C38 single 1.059 0.020
LHG H382 C38 single 1.059 0.020
LHG H383 C38 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
LHG O10 C23 C24 120.500 3.000
LHG O10 C23 O8 119.000 3.000
LHG C24 C23 O8 120.000 3.000
LHG C23 C24 H241 109.470 3.000
LHG C23 C24 H242 109.470 3.000
LHG C23 C24 C25 109.470 3.000
LHG H241 C24 H242 107.900 3.000
LHG H241 C24 C25 109.470 3.000
LHG H242 C24 C25 109.470 3.000
LHG C24 C25 H251 109.470 3.000
LHG C24 C25 H252 109.470 3.000
LHG C24 C25 C26 111.000 3.000
LHG H251 C25 H252 107.900 3.000
LHG H251 C25 C26 109.470 3.000
LHG H252 C25 C26 109.470 3.000
LHG C25 C26 H261 109.470 3.000
LHG C25 C26 H262 109.470 3.000
LHG C25 C26 C27 111.000 3.000
LHG H261 C26 H262 107.900 3.000
LHG H261 C26 C27 109.470 3.000
LHG H262 C26 C27 109.470 3.000
LHG C26 C27 H271 109.470 3.000
LHG C26 C27 H272 109.470 3.000
LHG C26 C27 C28 111.000 3.000
LHG H271 C27 H272 107.900 3.000
LHG H271 C27 C28 109.470 3.000
LHG H272 C27 C28 109.470 3.000
LHG C27 C28 H281 109.470 3.000
LHG C27 C28 H282 109.470 3.000
LHG C27 C28 C29 111.000 3.000
LHG H281 C28 H282 107.900 3.000
LHG H281 C28 C29 109.470 3.000
LHG H282 C28 C29 109.470 3.000
LHG C28 C29 H291 109.470 3.000
LHG C28 C29 H292 109.470 3.000
LHG C28 C29 C30 111.000 3.000
LHG H291 C29 H292 107.900 3.000
LHG H291 C29 C30 109.470 3.000
LHG H292 C29 C30 109.470 3.000
LHG C29 C30 H301 109.470 3.000
LHG C29 C30 H302 109.470 3.000
LHG C29 C30 C31 111.000 3.000
LHG H301 C30 H302 107.900 3.000
LHG H301 C30 C31 109.470 3.000
LHG H302 C30 C31 109.470 3.000
LHG C30 C31 H311 109.470 3.000
LHG C30 C31 H312 109.470 3.000
LHG C30 C31 C32 111.000 3.000
LHG H311 C31 H312 107.900 3.000
LHG H311 C31 C32 109.470 3.000
LHG H312 C31 C32 109.470 3.000
LHG C31 C32 H321 109.470 3.000
LHG C31 C32 H322 109.470 3.000
LHG C31 C32 C33 111.000 3.000
LHG H321 C32 H322 107.900 3.000
LHG H321 C32 C33 109.470 3.000
LHG H322 C32 C33 109.470 3.000
LHG C32 C33 H331 109.470 3.000
LHG C32 C33 H332 109.470 3.000
LHG C32 C33 C34 111.000 3.000
LHG H331 C33 H332 107.900 3.000
LHG H331 C33 C34 109.470 3.000
LHG H332 C33 C34 109.470 3.000
LHG C33 C34 H341 109.470 3.000
LHG C33 C34 H342 109.470 3.000
LHG C33 C34 C35 111.000 3.000
LHG H341 C34 H342 107.900 3.000
LHG H341 C34 C35 109.470 3.000
LHG H342 C34 C35 109.470 3.000
LHG C34 C35 H351 109.470 3.000
LHG C34 C35 H352 109.470 3.000
LHG C34 C35 C36 111.000 3.000
LHG H351 C35 H352 107.900 3.000
LHG H351 C35 C36 109.470 3.000
LHG H352 C35 C36 109.470 3.000
LHG C35 C36 H361 109.470 3.000
LHG C35 C36 H362 109.470 3.000
LHG C35 C36 C37 111.000 3.000
LHG H361 C36 H362 107.900 3.000
LHG H361 C36 C37 109.470 3.000
LHG H362 C36 C37 109.470 3.000
LHG C36 C37 H371 109.470 3.000
LHG C36 C37 H372 109.470 3.000
LHG C36 C37 C38 111.000 3.000
LHG H371 C37 H372 107.900 3.000
LHG H371 C37 C38 109.470 3.000
LHG H372 C37 C38 109.470 3.000
LHG C37 C38 H383 109.470 3.000
LHG C37 C38 H382 109.470 3.000
LHG C37 C38 H381 109.470 3.000
LHG H383 C38 H382 109.470 3.000
LHG H383 C38 H381 109.470 3.000
LHG H382 C38 H381 109.470 3.000
LHG C23 O8 C6 120.000 3.000
LHG O8 C6 HC61 109.470 3.000
LHG O8 C6 HC62 109.470 3.000
LHG O8 C6 C5 109.470 3.000
LHG HC61 C6 HC62 107.900 3.000
LHG HC61 C6 C5 109.470 3.000
LHG HC62 C6 C5 109.470 3.000
LHG C6 C5 HC5 108.340 3.000
LHG C6 C5 C4 109.470 3.000
LHG C6 C5 O7 109.470 3.000
LHG HC5 C5 C4 108.340 3.000
LHG HC5 C5 O7 109.470 3.000
LHG C4 C5 O7 109.470 3.000
LHG C5 C4 HC41 109.470 3.000
LHG C5 C4 HC42 109.470 3.000
LHG C5 C4 O6 109.470 3.000
LHG HC41 C4 HC42 107.900 3.000
LHG HC41 C4 O6 109.470 3.000
LHG HC42 C4 O6 109.470 3.000
LHG C4 O6 P 120.500 3.000
LHG O6 P O4 108.200 3.000
LHG O6 P O5 108.200 3.000
LHG O6 P O3 102.600 3.000
LHG O4 P O5 119.900 3.000
LHG O4 P O3 108.200 3.000
LHG O5 P O3 108.200 3.000
LHG P O3 C3 120.500 3.000
LHG O3 C3 HC31 109.470 3.000
LHG O3 C3 HC32 109.470 3.000
LHG O3 C3 C2 109.470 3.000
LHG HC31 C3 HC32 107.900 3.000
LHG HC31 C3 C2 109.470 3.000
LHG HC32 C3 C2 109.470 3.000
LHG C3 C2 HC2 108.340 3.000
LHG C3 C2 O2 109.470 3.000
LHG C3 C2 C1 109.470 3.000
LHG HC2 C2 O2 109.470 3.000
LHG HC2 C2 C1 108.340 3.000
LHG O2 C2 C1 109.470 3.000
LHG C2 O2 H02 109.470 3.000
LHG C2 C1 HC11 109.470 3.000
LHG C2 C1 HC12 109.470 3.000
LHG C2 C1 O1 109.470 3.000
LHG HC11 C1 HC12 107.900 3.000
LHG HC11 C1 O1 109.470 3.000
LHG HC12 C1 O1 109.470 3.000
LHG C1 O1 HO1 109.470 3.000
LHG C5 O7 C7 111.800 3.000
LHG O7 C7 O9 119.000 3.000
LHG O7 C7 C8 120.000 3.000
LHG O9 C7 C8 120.500 3.000
LHG C7 C8 HC81 109.470 3.000
LHG C7 C8 HC82 109.470 3.000
LHG C7 C8 C9 109.470 3.000
LHG HC81 C8 HC82 107.900 3.000
LHG HC81 C8 C9 109.470 3.000
LHG HC82 C8 C9 109.470 3.000
LHG C8 C9 HC91 109.470 3.000
LHG C8 C9 HC92 109.470 3.000
LHG C8 C9 C10 111.000 3.000
LHG HC91 C9 HC92 107.900 3.000
LHG HC91 C9 C10 109.470 3.000
LHG HC92 C9 C10 109.470 3.000
LHG C9 C10 H101 109.470 3.000
LHG C9 C10 H102 109.470 3.000
LHG C9 C10 C11 111.000 3.000
LHG H101 C10 H102 107.900 3.000
LHG H101 C10 C11 109.470 3.000
LHG H102 C10 C11 109.470 3.000
LHG C10 C11 H111 109.470 3.000
LHG C10 C11 H112 109.470 3.000
LHG C10 C11 C12 111.000 3.000
LHG H111 C11 H112 107.900 3.000
LHG H111 C11 C12 109.470 3.000
LHG H112 C11 C12 109.470 3.000
LHG C11 C12 H121 109.470 3.000
LHG C11 C12 H122 109.470 3.000
LHG C11 C12 C13 111.000 3.000
LHG H121 C12 H122 107.900 3.000
LHG H121 C12 C13 109.470 3.000
LHG H122 C12 C13 109.470 3.000
LHG C12 C13 H131 109.470 3.000
LHG C12 C13 H132 109.470 3.000
LHG C12 C13 C14 111.000 3.000
LHG H131 C13 H132 107.900 3.000
LHG H131 C13 C14 109.470 3.000
LHG H132 C13 C14 109.470 3.000
LHG C13 C14 H141 109.470 3.000
LHG C13 C14 H142 109.470 3.000
LHG C13 C14 C15 111.000 3.000
LHG H141 C14 H142 107.900 3.000
LHG H141 C14 C15 109.470 3.000
LHG H142 C14 C15 109.470 3.000
LHG C14 C15 H151 109.470 3.000
LHG C14 C15 H152 109.470 3.000
LHG C14 C15 C16 111.000 3.000
LHG H151 C15 H152 107.900 3.000
LHG H151 C15 C16 109.470 3.000
LHG H152 C15 C16 109.470 3.000
LHG C15 C16 H161 109.470 3.000
LHG C15 C16 H162 109.470 3.000
LHG C15 C16 C17 111.000 3.000
LHG H161 C16 H162 107.900 3.000
LHG H161 C16 C17 109.470 3.000
LHG H162 C16 C17 109.470 3.000
LHG C16 C17 H171 109.470 3.000
LHG C16 C17 H172 109.470 3.000
LHG C16 C17 C18 111.000 3.000
LHG H171 C17 H172 107.900 3.000
LHG H171 C17 C18 109.470 3.000
LHG H172 C17 C18 109.470 3.000
LHG C17 C18 H181 109.470 3.000
LHG C17 C18 H182 109.470 3.000
LHG C17 C18 C19 111.000 3.000
LHG H181 C18 H182 107.900 3.000
LHG H181 C18 C19 109.470 3.000
LHG H182 C18 C19 109.470 3.000
LHG C18 C19 H191 109.470 3.000
LHG C18 C19 H192 109.470 3.000
LHG C18 C19 C20 111.000 3.000
LHG H191 C19 H192 107.900 3.000
LHG H191 C19 C20 109.470 3.000
LHG H192 C19 C20 109.470 3.000
LHG C19 C20 H201 109.470 3.000
LHG C19 C20 H202 109.470 3.000
LHG C19 C20 C21 111.000 3.000
LHG H201 C20 H202 107.900 3.000
LHG H201 C20 C21 109.470 3.000
LHG H202 C20 C21 109.470 3.000
LHG C20 C21 H211 109.470 3.000
LHG C20 C21 H212 109.470 3.000
LHG C20 C21 C22 111.000 3.000
LHG H211 C21 H212 107.900 3.000
LHG H211 C21 C22 109.470 3.000
LHG H212 C21 C22 109.470 3.000
LHG C21 C22 H223 109.470 3.000
LHG C21 C22 H222 109.470 3.000
LHG C21 C22 H221 109.470 3.000
LHG H223 C22 H222 109.470 3.000
LHG H223 C22 H221 109.470 3.000
LHG H222 C22 H221 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
LHG var_1 O10 C23 C24 C25 -0.022 20.000 3
LHG var_2 C23 C24 C25 C26 -179.973 20.000 3
LHG var_3 C24 C25 C26 C27 -179.969 20.000 3
LHG var_4 C25 C26 C27 C28 179.984 20.000 3
LHG var_5 C26 C27 C28 C29 179.969 20.000 3
LHG var_6 C27 C28 C29 C30 -179.984 20.000 3
LHG var_7 C28 C29 C30 C31 -179.969 20.000 3
LHG var_8 C29 C30 C31 C32 179.984 20.000 3
LHG var_9 C30 C31 C32 C33 179.953 20.000 3
LHG var_10 C31 C32 C33 C34 -180.000 20.000 3
LHG var_11 C32 C33 C34 C35 -179.953 20.000 3
LHG var_12 C33 C34 C35 C36 -179.984 20.000 3
LHG var_13 C34 C35 C36 C37 179.969 20.000 3
LHG var_14 C35 C36 C37 C38 179.984 20.000 3
LHG var_15 C36 C37 C38 H381 60.014 20.000 3
LHG var_16 O10 C23 O8 C6 0.003 20.000 1
LHG var_17 C23 O8 C6 C5 -179.986 20.000 1
LHG var_18 O8 C6 C5 O7 -66.664 20.000 3
LHG var_19 C6 C5 C4 O6 -54.996 20.000 3
LHG var_20 C5 C4 O6 P 179.961 20.000 1
LHG var_21 C4 O6 P O3 -175.003 20.000 1
LHG var_22 O6 P O3 C3 175.061 20.000 1
LHG var_23 P O3 C3 C2 179.988 20.000 1
LHG var_24 O3 C3 C2 C1 -175.035 20.000 3
LHG var_25 C3 C2 O2 H02 59.923 20.000 1
LHG var_26 C3 C2 C1 O1 175.036 20.000 3
LHG var_27 C2 C1 O1 HO1 179.998 20.000 1
LHG var_28 C6 C5 O7 C7 -149.438 20.000 1
LHG var_29 C5 O7 C7 C8 179.999 20.000 1
LHG var_30 O7 C7 C8 C9 -179.988 20.000 3
LHG var_31 C7 C8 C9 C10 -179.975 20.000 3
LHG var_32 C8 C9 C10 C11 -179.964 20.000 3
LHG var_33 C9 C10 C11 C12 -179.964 20.000 3
LHG var_34 C10 C11 C12 C13 180.000 20.000 3
LHG var_35 C11 C12 C13 C14 179.963 20.000 3
LHG var_36 C12 C13 C14 C15 179.963 20.000 3
LHG var_37 C13 C14 C15 C16 180.000 20.000 3
LHG var_38 C14 C15 C16 C17 -179.999 20.000 3
LHG var_39 C15 C16 C17 C18 -179.999 20.000 3
LHG var_40 C16 C17 C18 C19 -179.947 20.000 3
LHG var_41 C17 C18 C19 C20 -179.964 20.000 3
LHG var_42 C18 C19 C20 C21 179.983 20.000 3
LHG var_43 C19 C20 C21 C22 179.963 20.000 3
LHG var_44 C20 C21 C22 H221 179.965 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
LHG chir_01 C2 C1 O2 C3 positiv
LHG chir_02 C5 C4 C6 O7 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
LHG plan-1 C7 0.020
LHG plan-1 O7 0.020
LHG plan-1 O9 0.020
LHG plan-1 C8 0.020
LHG plan-2 C23 0.020
LHG plan-2 O8 0.020
LHG plan-2 O10 0.020
LHG plan-2 C24 0.020
# ------------------------------------------------------
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