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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
HEQ HEQ '"3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CY' non-polymer 96 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HEQ
#
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
HEQ O27 O O 0.000 0.000 0.000 0.000
HEQ C27 C C 0.000 0.323 0.414 1.136
HEQ C26 C C 0.000 0.640 -0.551 2.164
HEQ C38 C CH3 0.000 0.799 -2.027 1.779
HEQ H383 H H 0.000 1.747 -2.383 2.097
HEQ H382 H H 0.000 0.038 -2.604 2.244
HEQ H381 H H 0.000 0.722 -2.136 0.726
HEQ C28 C CH2 0.000 0.320 1.836 1.371
HEQ H281 H H 0.000 -0.703 2.174 1.189
HEQ H282 H H 0.000 0.984 2.270 0.621
HEQ C29 C CH2 0.000 0.742 2.257 2.696
HEQ H291 H H 0.000 0.247 3.206 2.909
HEQ H292 H H 0.000 1.823 2.411 2.659
HEQ C30 C CT 0.000 0.413 1.266 3.775
HEQ C40 C CH3 0.000 1.177 1.570 5.055
HEQ H403 H H 0.000 0.850 0.920 5.824
HEQ H402 H H 0.000 2.213 1.428 4.889
HEQ H401 H H 0.000 0.999 2.574 5.341
HEQ C39 C CH3 0.000 -1.083 1.501 4.027
HEQ H393 H H 0.000 -1.633 1.265 3.153
HEQ H392 H H 0.000 -1.411 0.885 4.825
HEQ H391 H H 0.000 -1.246 2.518 4.280
HEQ C25 C C 0.000 0.696 -0.160 3.414
HEQ C24 C C1 0.000 0.804 -1.002 4.573
HEQ H242 H H 0.000 -0.019 -1.682 4.710
HEQ C23 C C1 0.000 1.753 -1.083 5.507
HEQ H231 H H 0.000 2.676 -0.535 5.414
HEQ C22 C C 0.000 1.501 -1.925 6.641
HEQ C37 C CH3 0.000 0.408 -2.954 6.620
HEQ H373 H H 0.000 0.826 -3.915 6.772
HEQ H372 H H 0.000 -0.288 -2.745 7.391
HEQ H371 H H 0.000 -0.084 -2.926 5.683
HEQ C21 C C1 0.000 2.237 -1.831 7.788
HEQ H211 H H 0.000 3.051 -1.128 7.828
HEQ C20 C C1 0.000 1.961 -2.638 8.939
HEQ H201 H H 0.000 1.033 -3.175 9.040
HEQ C19 C C1 0.000 2.947 -2.697 9.924
HEQ H191 H H 0.000 3.870 -2.189 9.700
HEQ C18 C C 0.000 2.882 -3.341 11.178
HEQ C36 C CH3 0.000 1.603 -3.964 11.649
HEQ H363 H H 0.000 1.769 -4.987 11.868
HEQ H362 H H 0.000 1.268 -3.466 12.521
HEQ H361 H H 0.000 0.869 -3.880 10.890
HEQ C17 C C1 0.000 4.007 -3.331 12.017
HEQ H171 H H 0.000 4.934 -2.957 11.616
HEQ C16 C C1 0.000 3.995 -3.788 13.375
HEQ H161 H H 0.000 3.089 -4.228 13.758
HEQ C15 C C1 0.000 5.061 -3.698 14.202
HEQ H151 H H 0.000 6.014 -3.403 13.798
HEQ C14 C C1 0.000 4.955 -3.985 15.607
HEQ H141 H H 0.000 3.985 -4.271 15.977
HEQ C13 C C 0.000 5.981 -3.927 16.520
HEQ C35 C CH3 0.000 7.387 -3.589 16.101
HEQ H353 H H 0.000 7.675 -2.668 16.539
HEQ H352 H H 0.000 8.046 -4.354 16.424
HEQ H351 H H 0.000 7.432 -3.507 15.046
HEQ C12 C C1 0.000 5.625 -4.100 17.921
HEQ H121 H H 0.000 4.676 -4.554 18.151
HEQ C11 C C1 0.000 6.430 -3.718 18.963
HEQ H111 H H 0.000 7.416 -3.342 18.747
HEQ C10 C C1 0.000 6.009 -3.801 20.314
HEQ H101 H H 0.000 4.969 -4.027 20.480
HEQ C9 C C 0.000 6.773 -3.627 21.423
HEQ C34 C CH3 0.000 8.263 -3.416 21.323
HEQ H343 H H 0.000 8.517 -2.472 21.733
HEQ H342 H H 0.000 8.766 -4.179 21.860
HEQ H341 H H 0.000 8.560 -3.449 20.306
HEQ C8 C C1 0.000 6.143 -3.619 22.752
HEQ HC81 H H 0.000 5.110 -3.906 22.859
HEQ C7 C C1 0.000 6.855 -3.251 23.840
HEQ HC71 H H 0.000 7.892 -3.020 23.663
HEQ C6 C C 0.000 6.394 -3.123 25.254
HEQ C1 C CT 0.000 7.047 -3.976 26.357
HEQ C31 C CH3 0.000 7.170 -5.395 25.863
HEQ H313 H H 0.000 7.780 -5.412 24.999
HEQ H312 H H 0.000 7.607 -5.991 26.620
HEQ H311 H H 0.000 6.208 -5.767 25.627
HEQ C32 C CH3 0.000 8.403 -3.404 26.706
HEQ H323 H H 0.000 8.846 -3.991 27.466
HEQ H322 H H 0.000 9.019 -3.413 25.845
HEQ H321 H H 0.000 8.286 -2.409 27.048
HEQ C5 C C 0.000 5.508 -2.183 25.541
HEQ C33 C CH3 0.000 4.950 -1.333 24.398
HEQ H333 H H 0.000 3.894 -1.434 24.357
HEQ H332 H H 0.000 5.195 -0.313 24.556
HEQ H331 H H 0.000 5.367 -1.653 23.476
HEQ C4 C CH2 0.000 5.057 -1.903 26.908
HEQ HC41 H H 0.000 4.018 -1.567 26.865
HEQ HC42 H H 0.000 5.679 -1.105 27.319
HEQ C3 C CH1 0.000 5.154 -3.108 27.778
HEQ HC31 H H 0.000 4.293 -3.734 27.505
HEQ O3 O OH1 0.000 4.941 -2.747 29.072
HEQ HO31 H H 0.000 4.171 -2.173 29.106
HEQ C2 C CH2 0.000 6.315 -3.983 27.668
HEQ HC22 H H 0.000 5.946 -4.989 27.875
HEQ HC21 H H 0.000 6.993 -3.674 28.466
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
HEQ O27 n/a C27 START
HEQ C27 O27 C28 .
HEQ C26 C27 C38 .
HEQ C38 C26 H381 .
HEQ H383 C38 . .
HEQ H382 C38 . .
HEQ H381 C38 . .
HEQ C28 C27 C29 .
HEQ H281 C28 . .
HEQ H282 C28 . .
HEQ C29 C28 C30 .
HEQ H291 C29 . .
HEQ H292 C29 . .
HEQ C30 C29 C25 .
HEQ C40 C30 H401 .
HEQ H403 C40 . .
HEQ H402 C40 . .
HEQ H401 C40 . .
HEQ C39 C30 H391 .
HEQ H393 C39 . .
HEQ H392 C39 . .
HEQ H391 C39 . .
HEQ C25 C30 C24 .
HEQ C24 C25 C23 .
HEQ H242 C24 . .
HEQ C23 C24 C22 .
HEQ H231 C23 . .
HEQ C22 C23 C21 .
HEQ C37 C22 H371 .
HEQ H373 C37 . .
HEQ H372 C37 . .
HEQ H371 C37 . .
HEQ C21 C22 C20 .
HEQ H211 C21 . .
HEQ C20 C21 C19 .
HEQ H201 C20 . .
HEQ C19 C20 C18 .
HEQ H191 C19 . .
HEQ C18 C19 C17 .
HEQ C36 C18 H361 .
HEQ H363 C36 . .
HEQ H362 C36 . .
HEQ H361 C36 . .
HEQ C17 C18 C16 .
HEQ H171 C17 . .
HEQ C16 C17 C15 .
HEQ H161 C16 . .
HEQ C15 C16 C14 .
HEQ H151 C15 . .
HEQ C14 C15 C13 .
HEQ H141 C14 . .
HEQ C13 C14 C12 .
HEQ C35 C13 H351 .
HEQ H353 C35 . .
HEQ H352 C35 . .
HEQ H351 C35 . .
HEQ C12 C13 C11 .
HEQ H121 C12 . .
HEQ C11 C12 C10 .
HEQ H111 C11 . .
HEQ C10 C11 C9 .
HEQ H101 C10 . .
HEQ C9 C10 C8 .
HEQ C34 C9 H341 .
HEQ H343 C34 . .
HEQ H342 C34 . .
HEQ H341 C34 . .
HEQ C8 C9 C7 .
HEQ HC81 C8 . .
HEQ C7 C8 C6 .
HEQ HC71 C7 . .
HEQ C6 C7 C5 .
HEQ C1 C6 C32 .
HEQ C31 C1 H311 .
HEQ H313 C31 . .
HEQ H312 C31 . .
HEQ H311 C31 . .
HEQ C32 C1 H321 .
HEQ H323 C32 . .
HEQ H322 C32 . .
HEQ H321 C32 . .
HEQ C5 C6 C4 .
HEQ C33 C5 H331 .
HEQ H333 C33 . .
HEQ H332 C33 . .
HEQ H331 C33 . .
HEQ C4 C5 C3 .
HEQ HC41 C4 . .
HEQ HC42 C4 . .
HEQ C3 C4 C2 .
HEQ HC31 C3 . .
HEQ O3 C3 HO31 .
HEQ HO31 O3 . .
HEQ C2 C3 HC21 .
HEQ HC22 C2 . .
HEQ HC21 C2 . END
HEQ C1 C2 . ADD
HEQ C25 C26 . ADD
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
HEQ C32 C1 single 1.524 0.020
HEQ H321 C32 single 1.059 0.020
HEQ H322 C32 single 1.059 0.020
HEQ H323 C32 single 1.059 0.020
HEQ C31 C1 single 1.524 0.020
HEQ C1 C2 single 1.524 0.020
HEQ C1 C6 single 1.507 0.020
HEQ H311 C31 single 1.059 0.020
HEQ H312 C31 single 1.059 0.020
HEQ H313 C31 single 1.059 0.020
HEQ C2 C3 single 1.524 0.020
HEQ HC21 C2 single 1.092 0.020
HEQ HC22 C2 single 1.092 0.020
HEQ O3 C3 single 1.432 0.020
HEQ C3 C4 single 1.524 0.020
HEQ HC31 C3 single 1.099 0.020
HEQ HO31 O3 single 0.967 0.020
HEQ C4 C5 single 1.510 0.020
HEQ HC41 C4 single 1.092 0.020
HEQ HC42 C4 single 1.092 0.020
HEQ C33 C5 single 1.500 0.020
HEQ C5 C6 double 1.330 0.020
HEQ H331 C33 single 1.059 0.020
HEQ H332 C33 single 1.059 0.020
HEQ H333 C33 single 1.059 0.020
HEQ C6 C7 single 1.475 0.020
HEQ C7 C8 double 1.330 0.020
HEQ HC71 C7 single 1.077 0.020
HEQ C8 C9 single 1.475 0.020
HEQ HC81 C8 single 1.077 0.020
HEQ C34 C9 single 1.500 0.020
HEQ C9 C10 double 1.340 0.020
HEQ H341 C34 single 1.059 0.020
HEQ H342 C34 single 1.059 0.020
HEQ H343 C34 single 1.059 0.020
HEQ C10 C11 single 1.460 0.020
HEQ H101 C10 single 1.077 0.020
HEQ C11 C12 double 1.330 0.020
HEQ H111 C11 single 1.077 0.020
HEQ C12 C13 single 1.475 0.020
HEQ H121 C12 single 1.077 0.020
HEQ C35 C13 single 1.500 0.020
HEQ C13 C14 double 1.340 0.020
HEQ H351 C35 single 1.059 0.020
HEQ H352 C35 single 1.059 0.020
HEQ H353 C35 single 1.059 0.020
HEQ C14 C15 single 1.460 0.020
HEQ H141 C14 single 1.077 0.020
HEQ C15 C16 double 1.330 0.020
HEQ H151 C15 single 1.077 0.020
HEQ C16 C17 single 1.460 0.020
HEQ H161 C16 single 1.077 0.020
HEQ C17 C18 double 1.340 0.020
HEQ H171 C17 single 1.077 0.020
HEQ C36 C18 single 1.500 0.020
HEQ C18 C19 single 1.475 0.020
HEQ H361 C36 single 1.059 0.020
HEQ H362 C36 single 1.059 0.020
HEQ H363 C36 single 1.059 0.020
HEQ C19 C20 double 1.330 0.020
HEQ H191 C19 single 1.077 0.020
HEQ C20 C21 single 1.460 0.020
HEQ H201 C20 single 1.077 0.020
HEQ C21 C22 double 1.340 0.020
HEQ H211 C21 single 1.077 0.020
HEQ C37 C22 single 1.500 0.020
HEQ C22 C23 single 1.475 0.020
HEQ H371 C37 single 1.059 0.020
HEQ H372 C37 single 1.059 0.020
HEQ H373 C37 single 1.059 0.020
HEQ C23 C24 double 1.330 0.020
HEQ H231 C23 single 1.077 0.020
HEQ C24 C25 single 1.475 0.020
HEQ H242 C24 single 1.077 0.020
HEQ C25 C26 double 1.330 0.020
HEQ C25 C30 single 1.507 0.020
HEQ C38 C26 single 1.500 0.020
HEQ C26 C27 single 1.460 0.020
HEQ H381 C38 single 1.059 0.020
HEQ H382 C38 single 1.059 0.020
HEQ H383 C38 single 1.059 0.020
HEQ C27 O27 double 1.220 0.020
HEQ C28 C27 single 1.510 0.020
HEQ C29 C28 single 1.524 0.020
HEQ H281 C28 single 1.092 0.020
HEQ H282 C28 single 1.092 0.020
HEQ C30 C29 single 1.524 0.020
HEQ H291 C29 single 1.092 0.020
HEQ H292 C29 single 1.092 0.020
HEQ C40 C30 single 1.524 0.020
HEQ C39 C30 single 1.524 0.020
HEQ H401 C40 single 1.059 0.020
HEQ H402 C40 single 1.059 0.020
HEQ H403 C40 single 1.059 0.020
HEQ H391 C39 single 1.059 0.020
HEQ H392 C39 single 1.059 0.020
HEQ H393 C39 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
HEQ O27 C27 C26 120.500 3.000
HEQ O27 C27 C28 120.500 3.000
HEQ C26 C27 C28 120.000 3.000
HEQ C27 C26 C38 120.000 3.000
HEQ C27 C26 C25 120.000 3.000
HEQ C38 C26 C25 120.000 3.000
HEQ C26 C38 H383 109.470 3.000
HEQ C26 C38 H382 109.470 3.000
HEQ C26 C38 H381 109.470 3.000
HEQ H383 C38 H382 109.470 3.000
HEQ H383 C38 H381 109.470 3.000
HEQ H382 C38 H381 109.470 3.000
HEQ C27 C28 H281 109.470 3.000
HEQ C27 C28 H282 109.470 3.000
HEQ C27 C28 C29 109.470 3.000
HEQ H281 C28 H282 107.900 3.000
HEQ H281 C28 C29 109.470 3.000
HEQ H282 C28 C29 109.470 3.000
HEQ C28 C29 H291 109.470 3.000
HEQ C28 C29 H292 109.470 3.000
HEQ C28 C29 C30 111.000 3.000
HEQ H291 C29 H292 107.900 3.000
HEQ H291 C29 C30 109.470 3.000
HEQ H292 C29 C30 109.470 3.000
HEQ C29 C30 C40 111.000 3.000
HEQ C29 C30 C39 111.000 3.000
HEQ C29 C30 C25 109.470 3.000
HEQ C40 C30 C39 111.000 3.000
HEQ C40 C30 C25 109.470 3.000
HEQ C39 C30 C25 109.470 3.000
HEQ C30 C40 H403 109.470 3.000
HEQ C30 C40 H402 109.470 3.000
HEQ C30 C40 H401 109.470 3.000
HEQ H403 C40 H402 109.470 3.000
HEQ H403 C40 H401 109.470 3.000
HEQ H402 C40 H401 109.470 3.000
HEQ C30 C39 H393 109.470 3.000
HEQ C30 C39 H392 109.470 3.000
HEQ C30 C39 H391 109.470 3.000
HEQ H393 C39 H392 109.470 3.000
HEQ H393 C39 H391 109.470 3.000
HEQ H392 C39 H391 109.470 3.000
HEQ C30 C25 C24 120.000 3.000
HEQ C30 C25 C26 120.000 3.000
HEQ C24 C25 C26 120.000 3.000
HEQ C25 C24 H242 120.000 3.000
HEQ C25 C24 C23 120.000 3.000
HEQ H242 C24 C23 120.000 3.000
HEQ C24 C23 H231 120.000 3.000
HEQ C24 C23 C22 120.000 3.000
HEQ H231 C23 C22 120.000 3.000
HEQ C23 C22 C37 120.000 3.000
HEQ C23 C22 C21 120.000 3.000
HEQ C37 C22 C21 120.000 3.000
HEQ C22 C37 H373 109.470 3.000
HEQ C22 C37 H372 109.470 3.000
HEQ C22 C37 H371 109.470 3.000
HEQ H373 C37 H372 109.470 3.000
HEQ H373 C37 H371 109.470 3.000
HEQ H372 C37 H371 109.470 3.000
HEQ C22 C21 H211 120.000 3.000
HEQ C22 C21 C20 120.000 3.000
HEQ H211 C21 C20 120.000 3.000
HEQ C21 C20 H201 120.000 3.000
HEQ C21 C20 C19 120.000 3.000
HEQ H201 C20 C19 120.000 3.000
HEQ C20 C19 H191 120.000 3.000
HEQ C20 C19 C18 120.000 3.000
HEQ H191 C19 C18 120.000 3.000
HEQ C19 C18 C36 120.000 3.000
HEQ C19 C18 C17 120.000 3.000
HEQ C36 C18 C17 120.000 3.000
HEQ C18 C36 H363 109.470 3.000
HEQ C18 C36 H362 109.470 3.000
HEQ C18 C36 H361 109.470 3.000
HEQ H363 C36 H362 109.470 3.000
HEQ H363 C36 H361 109.470 3.000
HEQ H362 C36 H361 109.470 3.000
HEQ C18 C17 H171 120.000 3.000
HEQ C18 C17 C16 120.000 3.000
HEQ H171 C17 C16 120.000 3.000
HEQ C17 C16 H161 120.000 3.000
HEQ C17 C16 C15 120.000 3.000
HEQ H161 C16 C15 120.000 3.000
HEQ C16 C15 H151 120.000 3.000
HEQ C16 C15 C14 120.000 3.000
HEQ H151 C15 C14 120.000 3.000
HEQ C15 C14 H141 120.000 3.000
HEQ C15 C14 C13 120.000 3.000
HEQ H141 C14 C13 120.000 3.000
HEQ C14 C13 C35 120.000 3.000
HEQ C14 C13 C12 120.000 3.000
HEQ C35 C13 C12 120.000 3.000
HEQ C13 C35 H353 109.470 3.000
HEQ C13 C35 H352 109.470 3.000
HEQ C13 C35 H351 109.470 3.000
HEQ H353 C35 H352 109.470 3.000
HEQ H353 C35 H351 109.470 3.000
HEQ H352 C35 H351 109.470 3.000
HEQ C13 C12 H121 120.000 3.000
HEQ C13 C12 C11 120.000 3.000
HEQ H121 C12 C11 120.000 3.000
HEQ C12 C11 H111 120.000 3.000
HEQ C12 C11 C10 120.000 3.000
HEQ H111 C11 C10 120.000 3.000
HEQ C11 C10 H101 120.000 3.000
HEQ C11 C10 C9 120.000 3.000
HEQ H101 C10 C9 120.000 3.000
HEQ C10 C9 C34 120.000 3.000
HEQ C10 C9 C8 120.000 3.000
HEQ C34 C9 C8 120.000 3.000
HEQ C9 C34 H343 109.470 3.000
HEQ C9 C34 H342 109.470 3.000
HEQ C9 C34 H341 109.470 3.000
HEQ H343 C34 H342 109.470 3.000
HEQ H343 C34 H341 109.470 3.000
HEQ H342 C34 H341 109.470 3.000
HEQ C9 C8 HC81 120.000 3.000
HEQ C9 C8 C7 120.000 3.000
HEQ HC81 C8 C7 120.000 3.000
HEQ C8 C7 HC71 120.000 3.000
HEQ C8 C7 C6 120.000 3.000
HEQ HC71 C7 C6 120.000 3.000
HEQ C7 C6 C1 120.000 3.000
HEQ C7 C6 C5 120.000 3.000
HEQ C1 C6 C5 120.000 3.000
HEQ C6 C1 C31 109.470 3.000
HEQ C6 C1 C32 109.470 3.000
HEQ C6 C1 C2 109.470 3.000
HEQ C31 C1 C32 111.000 3.000
HEQ C31 C1 C2 111.000 3.000
HEQ C32 C1 C2 111.000 3.000
HEQ C1 C31 H313 109.470 3.000
HEQ C1 C31 H312 109.470 3.000
HEQ C1 C31 H311 109.470 3.000
HEQ H313 C31 H312 109.470 3.000
HEQ H313 C31 H311 109.470 3.000
HEQ H312 C31 H311 109.470 3.000
HEQ C1 C32 H323 109.470 3.000
HEQ C1 C32 H322 109.470 3.000
HEQ C1 C32 H321 109.470 3.000
HEQ H323 C32 H322 109.470 3.000
HEQ H323 C32 H321 109.470 3.000
HEQ H322 C32 H321 109.470 3.000
HEQ C6 C5 C33 120.000 3.000
HEQ C6 C5 C4 120.000 3.000
HEQ C33 C5 C4 120.000 3.000
HEQ C5 C33 H333 109.470 3.000
HEQ C5 C33 H332 109.470 3.000
HEQ C5 C33 H331 109.470 3.000
HEQ H333 C33 H332 109.470 3.000
HEQ H333 C33 H331 109.470 3.000
HEQ H332 C33 H331 109.470 3.000
HEQ C5 C4 HC41 109.470 3.000
HEQ C5 C4 HC42 109.470 3.000
HEQ C5 C4 C3 109.470 3.000
HEQ HC41 C4 HC42 107.900 3.000
HEQ HC41 C4 C3 109.470 3.000
HEQ HC42 C4 C3 109.470 3.000
HEQ C4 C3 HC31 108.340 3.000
HEQ C4 C3 O3 109.470 3.000
HEQ C4 C3 C2 109.470 3.000
HEQ HC31 C3 O3 109.470 3.000
HEQ HC31 C3 C2 108.340 3.000
HEQ O3 C3 C2 109.470 3.000
HEQ C3 O3 HO31 109.470 3.000
HEQ C3 C2 HC22 109.470 3.000
HEQ C3 C2 HC21 109.470 3.000
HEQ C3 C2 C1 111.000 3.000
HEQ HC22 C2 HC21 107.900 3.000
HEQ HC22 C2 C1 109.470 3.000
HEQ HC21 C2 C1 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
HEQ var_1 O27 C27 C26 C38 0.000 20.000 1
HEQ var_2 C27 C26 C38 H381 4.676 20.000 1
HEQ var_3 O27 C27 C28 C29 180.000 20.000 3
HEQ var_4 C27 C28 C29 C30 -30.000 20.000 3
HEQ var_5 C28 C29 C30 C25 30.000 20.000 1
HEQ var_6 C29 C30 C40 H401 54.148 20.000 1
HEQ var_7 C29 C30 C39 H391 -56.520 20.000 1
HEQ var_8 C29 C30 C25 C24 150.000 20.000 1
HEQ var_9 C30 C25 C26 C27 0.000 20.000 1
HEQ var_10 C30 C25 C24 C23 -71.362 20.000 1
HEQ CONST_1 C25 C24 C23 C22 172.828 0.000 0
HEQ var_11 C24 C23 C22 C21 -163.738 20.000 1
HEQ var_12 C23 C22 C37 H371 0.051 20.000 1
HEQ CONST_2 C23 C22 C21 C20 177.871 0.000 0
HEQ var_13 C22 C21 C20 C19 165.150 20.000 1
HEQ CONST_3 C21 C20 C19 C18 175.404 0.000 0
HEQ var_14 C20 C19 C18 C17 177.531 20.000 1
HEQ var_15 C19 C18 C36 H361 3.508 20.000 1
HEQ CONST_4 C19 C18 C17 C16 171.040 0.000 0
HEQ var_16 C18 C17 C16 C15 -175.704 20.000 1
HEQ CONST_5 C17 C16 C15 C14 170.729 0.000 0
HEQ var_17 C16 C15 C14 C13 179.644 20.000 1
HEQ CONST_6 C15 C14 C13 C12 172.821 0.000 0
HEQ var_18 C14 C13 C35 H351 -5.034 20.000 1
HEQ var_19 C14 C13 C12 C11 -161.562 20.000 1
HEQ CONST_7 C13 C12 C11 C10 174.770 0.000 0
HEQ var_20 C12 C11 C10 C9 170.328 20.000 1
HEQ CONST_8 C11 C10 C9 C8 173.976 0.000 0
HEQ var_21 C10 C9 C34 H341 -1.014 20.000 1
HEQ var_22 C10 C9 C8 C7 -170.180 20.000 1
HEQ CONST_9 C9 C8 C7 C6 177.308 0.000 0
HEQ var_23 C8 C7 C6 C5 -66.026 20.000 1
HEQ var_24 C7 C6 C1 C32 90.000 20.000 1
HEQ var_25 C6 C1 C2 C3 0.000 20.000 1
HEQ var_26 C6 C1 C31 H311 -59.270 20.000 1
HEQ var_27 C6 C1 C32 H321 59.828 20.000 1
HEQ var_28 C7 C6 C5 C4 180.000 20.000 1
HEQ var_29 C6 C5 C33 H331 1.176 20.000 1
HEQ var_30 C6 C5 C4 C3 -30.000 20.000 3
HEQ var_31 C5 C4 C3 C2 30.000 20.000 3
HEQ var_32 C4 C3 O3 HO31 46.092 20.000 1
HEQ var_33 C4 C3 C2 C1 -30.000 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
HEQ chir_01 C1 C32 C31 C2 negativ
HEQ chir_02 C3 C2 O3 C4 negativ
HEQ chir_03 C30 C25 C29 C40 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
HEQ plan-1 C5 0.020
HEQ plan-1 C4 0.020
HEQ plan-1 C33 0.020
HEQ plan-1 C6 0.020
HEQ plan-2 C6 0.020
HEQ plan-2 C1 0.020
HEQ plan-2 C5 0.020
HEQ plan-2 C7 0.020
HEQ plan-2 HC71 0.020
HEQ plan-3 C7 0.020
HEQ plan-3 C6 0.020
HEQ plan-3 C8 0.020
HEQ plan-3 HC71 0.020
HEQ plan-3 C9 0.020
HEQ plan-3 HC81 0.020
HEQ plan-4 C9 0.020
HEQ plan-4 C8 0.020
HEQ plan-4 C34 0.020
HEQ plan-4 C10 0.020
HEQ plan-4 C11 0.020
HEQ plan-4 H101 0.020
HEQ plan-4 HC81 0.020
HEQ plan-4 H111 0.020
HEQ plan-5 C11 0.020
HEQ plan-5 C10 0.020
HEQ plan-5 C12 0.020
HEQ plan-5 H111 0.020
HEQ plan-5 C13 0.020
HEQ plan-5 H121 0.020
HEQ plan-5 H101 0.020
HEQ plan-6 C13 0.020
HEQ plan-6 C12 0.020
HEQ plan-6 C35 0.020
HEQ plan-6 C14 0.020
HEQ plan-6 C15 0.020
HEQ plan-6 H141 0.020
HEQ plan-6 H121 0.020
HEQ plan-6 H151 0.020
HEQ plan-7 C15 0.020
HEQ plan-7 C14 0.020
HEQ plan-7 C16 0.020
HEQ plan-7 H151 0.020
HEQ plan-7 C17 0.020
HEQ plan-7 H161 0.020
HEQ plan-7 H141 0.020
HEQ plan-7 H171 0.020
HEQ plan-8 C17 0.020
HEQ plan-8 C16 0.020
HEQ plan-8 C18 0.020
HEQ plan-8 H171 0.020
HEQ plan-8 C36 0.020
HEQ plan-8 C19 0.020
HEQ plan-8 H161 0.020
HEQ plan-8 H191 0.020
HEQ plan-9 C19 0.020
HEQ plan-9 C18 0.020
HEQ plan-9 C20 0.020
HEQ plan-9 H191 0.020
HEQ plan-9 C21 0.020
HEQ plan-9 H201 0.020
HEQ plan-9 H211 0.020
HEQ plan-10 C21 0.020
HEQ plan-10 C20 0.020
HEQ plan-10 C22 0.020
HEQ plan-10 H211 0.020
HEQ plan-10 C37 0.020
HEQ plan-10 C23 0.020
HEQ plan-10 H201 0.020
HEQ plan-10 H231 0.020
HEQ plan-11 C23 0.020
HEQ plan-11 C22 0.020
HEQ plan-11 C24 0.020
HEQ plan-11 H231 0.020
HEQ plan-11 C25 0.020
HEQ plan-11 H242 0.020
HEQ plan-12 C25 0.020
HEQ plan-12 C24 0.020
HEQ plan-12 C26 0.020
HEQ plan-12 C30 0.020
HEQ plan-12 H242 0.020
HEQ plan-13 C26 0.020
HEQ plan-13 C25 0.020
HEQ plan-13 C38 0.020
HEQ plan-13 C27 0.020
HEQ plan-14 C27 0.020
HEQ plan-14 C26 0.020
HEQ plan-14 O27 0.020
HEQ plan-14 C28 0.020
# ------------------------------------------------------
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