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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
CLL CLL 'CHOLESTERYL LINOLEATE ' non-polymer 123 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLL
#
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
CLL O1 O O -0.500 0.000 0.000 0.000
CLL C28 C C 0.000 -0.348 -1.172 0.265
CLL O2 O O2 -0.500 -1.462 -1.596 -0.116
CLL C3 C CH1 0.000 -2.432 -0.758 -0.893
CLL H3 H H 0.000 -1.866 -0.028 -1.489
CLL C2 C CH2 0.000 -3.290 -1.599 -1.840
CLL H22 H H 0.000 -3.926 -2.266 -1.254
CLL H21 H H 0.000 -2.640 -2.193 -2.486
CLL C4 C CH2 0.000 -3.339 0.004 0.078
CLL H41 H H 0.000 -2.742 0.676 0.697
CLL H42 H H 0.000 -3.874 -0.701 0.719
CLL C5 C C 0.000 -4.338 0.811 -0.733
CLL C10 C CT 0.000 -5.122 0.098 -1.794
CLL C19 C CH3 0.000 -6.050 -0.906 -1.108
CLL H193 H H 0.000 -6.725 -0.389 -0.475
CLL H192 H H 0.000 -6.595 -1.443 -1.840
CLL H191 H H 0.000 -5.475 -1.583 -0.531
CLL C9 C CH1 0.000 -5.975 1.038 -2.630
CLL H9 H H 0.000 -5.334 1.504 -3.392
CLL C11 C CH2 0.000 -7.070 0.247 -3.340
CLL H111 H H 0.000 -7.644 -0.296 -2.586
CLL H112 H H 0.000 -6.594 -0.466 -4.016
CLL C12 C CH2 0.000 -8.009 1.164 -4.138
CLL H121 H H 0.000 -8.817 0.586 -4.591
CLL H122 H H 0.000 -7.459 1.692 -4.919
CLL C13 C CT 0.000 -8.590 2.168 -3.160
CLL C18 C CH3 0.000 -9.242 1.434 -1.989
CLL H183 H H 0.000 -9.665 2.139 -1.321
CLL H182 H H 0.000 -10.003 0.792 -2.352
CLL H181 H H 0.000 -8.511 0.860 -1.479
CLL C17 C CH1 0.000 -9.564 3.190 -3.737
CLL H17 H H 0.000 -9.346 3.366 -4.800
CLL C20 C CH1 0.000 -11.005 2.706 -3.565
CLL H20 H H 0.000 -11.189 2.474 -2.507
CLL C22 C CH2 0.000 -11.970 3.802 -4.023
CLL H221 H H 0.000 -11.785 4.033 -5.074
CLL H222 H H 0.000 -11.811 4.700 -3.421
CLL C23 C CH2 0.000 -13.411 3.319 -3.850
CLL H231 H H 0.000 -13.593 3.088 -2.799
CLL H232 H H 0.000 -13.566 2.420 -4.451
CLL C24 C CH2 0.000 -14.375 4.414 -4.308
CLL H241 H H 0.000 -14.191 4.644 -5.360
CLL H242 H H 0.000 -14.218 5.312 -3.708
CLL C25 C CH1 0.000 -15.816 3.929 -4.136
CLL H25 H H 0.000 -16.000 3.697 -3.077
CLL C27 C CH3 0.000 -16.036 2.673 -4.980
CLL H273 H H 0.000 -15.369 1.913 -4.664
CLL H272 H H 0.000 -17.034 2.337 -4.861
CLL H271 H H 0.000 -15.858 2.896 -6.000
CLL C26 C CH3 0.000 -16.781 5.025 -4.593
CLL H263 H H 0.000 -16.630 5.896 -4.009
CLL H262 H H 0.000 -16.604 5.250 -5.613
CLL H261 H H 0.000 -17.779 4.690 -4.474
CLL C21 C CH3 0.000 -11.225 1.450 -4.409
CLL H213 H H 0.000 -10.595 0.673 -4.059
CLL H212 H H 0.000 -12.237 1.144 -4.331
CLL H211 H H 0.000 -10.997 1.659 -5.422
CLL C16 C CH2 0.000 -9.329 4.485 -2.920
CLL H161 H H 0.000 -10.219 4.752 -2.346
CLL H162 H H 0.000 -9.058 5.316 -3.575
CLL C15 C CH2 0.000 -8.156 4.184 -1.950
CLL H151 H H 0.000 -8.500 3.852 -0.968
CLL H152 H H 0.000 -7.483 5.035 -1.829
CLL C14 C CH1 0.000 -7.412 3.038 -2.648
CLL H14 H H 0.000 -6.816 3.418 -3.489
CLL C8 C CH1 0.000 -6.568 2.148 -1.752
CLL H8 H H 0.000 -7.183 1.716 -0.951
CLL C7 C CH2 0.000 -5.415 2.967 -1.159
CLL H71 H H 0.000 -5.815 3.717 -0.473
CLL H72 H H 0.000 -4.868 3.465 -1.962
CLL C6 C C1 0.000 -4.490 2.049 -0.415
CLL H6 H H 0.000 -3.931 2.442 0.417
CLL C1 C CH2 0.000 -4.162 -0.682 -2.698
CLL H12 H H 0.000 -3.528 0.018 -3.246
CLL H11 H H 0.000 -4.737 -1.282 -3.407
CLL C29 C CH2 0.000 0.574 -2.075 1.042
CLL H291 H H 0.000 0.816 -2.953 0.440
CLL H292 H H 0.000 0.082 -2.391 1.964
CLL C30 C CH2 0.000 1.861 -1.318 1.383
CLL H301 H H 0.000 1.617 -0.440 1.984
CLL H302 H H 0.000 2.351 -1.002 0.460
CLL C31 C CH2 0.000 2.797 -2.234 2.172
CLL H311 H H 0.000 3.039 -3.112 1.570
CLL H312 H H 0.000 2.304 -2.550 3.094
CLL C32 C CH2 0.000 4.083 -1.478 2.514
CLL H321 H H 0.000 3.839 -0.600 3.115
CLL H322 H H 0.000 4.574 -1.162 1.591
CLL C33 C CH2 0.000 5.020 -2.394 3.303
CLL H331 H H 0.000 5.261 -3.272 2.702
CLL H332 H H 0.000 4.527 -2.710 4.225
CLL C34 C CH2 0.000 6.305 -1.638 3.644
CLL H341 H H 0.000 6.061 -0.759 4.244
CLL H342 H H 0.000 6.795 -1.322 2.720
CLL C35 C CH2 0.000 7.242 -2.554 4.433
CLL H351 H H 0.000 7.484 -3.432 3.832
CLL H352 H H 0.000 6.750 -2.870 5.355
CLL C36 C C1 0.000 8.508 -1.809 4.769
CLL H36 H H 0.000 9.064 -1.315 3.990
CLL C37 C C1 0.000 8.931 -1.761 6.008
CLL H37 H H 0.000 9.769 -1.135 6.268
CLL C38 C CH2 0.000 8.247 -2.582 7.070
CLL H381 H H 0.000 7.520 -3.249 6.602
CLL H382 H H 0.000 7.733 -1.918 7.769
CLL C39 C C1 0.000 9.274 -3.397 7.813
CLL H39 H H 0.000 9.963 -4.021 7.269
CLL C40 C C1 0.000 9.328 -3.348 9.121
CLL H40 H H 0.000 10.131 -3.837 9.646
CLL C41 C CH2 0.000 8.266 -2.607 9.891
CLL H411 H H 0.000 7.471 -2.299 9.209
CLL H412 H H 0.000 8.706 -1.723 10.357
CLL C42 C CH2 0.000 7.687 -3.521 10.972
CLL H421 H H 0.000 8.485 -3.829 11.652
CLL H422 H H 0.000 7.249 -4.405 10.503
CLL C43 C CH2 0.000 6.609 -2.769 11.754
CLL H431 H H 0.000 5.814 -2.460 11.072
CLL H432 H H 0.000 7.049 -1.885 12.221
CLL C44 C CH2 0.000 6.030 -3.685 12.835
CLL H441 H H 0.000 6.827 -3.993 13.515
CLL H442 H H 0.000 5.592 -4.568 12.366
CLL C45 C CH3 0.000 4.952 -2.932 13.617
CLL H453 H H 0.000 5.376 -2.074 14.073
CLL H452 H H 0.000 4.177 -2.632 12.958
CLL H451 H H 0.000 4.549 -3.564 14.367
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
CLL O1 n/a C28 START
CLL C28 O1 C29 .
CLL O2 C28 C3 .
CLL C3 O2 C4 .
CLL H3 C3 . .
CLL C2 C3 H21 .
CLL H22 C2 . .
CLL H21 C2 . .
CLL C4 C3 C5 .
CLL H41 C4 . .
CLL H42 C4 . .
CLL C5 C4 C10 .
CLL C10 C5 C1 .
CLL C19 C10 H191 .
CLL H193 C19 . .
CLL H192 C19 . .
CLL H191 C19 . .
CLL C9 C10 C11 .
CLL H9 C9 . .
CLL C11 C9 C12 .
CLL H111 C11 . .
CLL H112 C11 . .
CLL C12 C11 C13 .
CLL H121 C12 . .
CLL H122 C12 . .
CLL C13 C12 C17 .
CLL C18 C13 H181 .
CLL H183 C18 . .
CLL H182 C18 . .
CLL H181 C18 . .
CLL C17 C13 C16 .
CLL H17 C17 . .
CLL C20 C17 C21 .
CLL H20 C20 . .
CLL C22 C20 C23 .
CLL H221 C22 . .
CLL H222 C22 . .
CLL C23 C22 C24 .
CLL H231 C23 . .
CLL H232 C23 . .
CLL C24 C23 C25 .
CLL H241 C24 . .
CLL H242 C24 . .
CLL C25 C24 C26 .
CLL H25 C25 . .
CLL C27 C25 H271 .
CLL H273 C27 . .
CLL H272 C27 . .
CLL H271 C27 . .
CLL C26 C25 H261 .
CLL H263 C26 . .
CLL H262 C26 . .
CLL H261 C26 . .
CLL C21 C20 H211 .
CLL H213 C21 . .
CLL H212 C21 . .
CLL H211 C21 . .
CLL C16 C17 C15 .
CLL H161 C16 . .
CLL H162 C16 . .
CLL C15 C16 C14 .
CLL H151 C15 . .
CLL H152 C15 . .
CLL C14 C15 C8 .
CLL H14 C14 . .
CLL C8 C14 C7 .
CLL H8 C8 . .
CLL C7 C8 C6 .
CLL H71 C7 . .
CLL H72 C7 . .
CLL C6 C7 H6 .
CLL H6 C6 . .
CLL C1 C10 H11 .
CLL H12 C1 . .
CLL H11 C1 . .
CLL C29 C28 C30 .
CLL H291 C29 . .
CLL H292 C29 . .
CLL C30 C29 C31 .
CLL H301 C30 . .
CLL H302 C30 . .
CLL C31 C30 C32 .
CLL H311 C31 . .
CLL H312 C31 . .
CLL C32 C31 C33 .
CLL H321 C32 . .
CLL H322 C32 . .
CLL C33 C32 C34 .
CLL H331 C33 . .
CLL H332 C33 . .
CLL C34 C33 C35 .
CLL H341 C34 . .
CLL H342 C34 . .
CLL C35 C34 C36 .
CLL H351 C35 . .
CLL H352 C35 . .
CLL C36 C35 C37 .
CLL H36 C36 . .
CLL C37 C36 C38 .
CLL H37 C37 . .
CLL C38 C37 C39 .
CLL H381 C38 . .
CLL H382 C38 . .
CLL C39 C38 C40 .
CLL H39 C39 . .
CLL C40 C39 C41 .
CLL H40 C40 . .
CLL C41 C40 C42 .
CLL H411 C41 . .
CLL H412 C41 . .
CLL C42 C41 C43 .
CLL H421 C42 . .
CLL H422 C42 . .
CLL C43 C42 C44 .
CLL H431 C43 . .
CLL H432 C43 . .
CLL C44 C43 C45 .
CLL H441 C44 . .
CLL H442 C44 . .
CLL C45 C44 H451 .
CLL H453 C45 . .
CLL H452 C45 . .
CLL H451 C45 . END
CLL C1 C2 . ADD
CLL C5 C6 . ADD
CLL C8 C9 . ADD
CLL C13 C14 . 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
CLL C1 C2 single 1.524 0.020
CLL C1 C10 single 1.524 0.020
CLL H11 C1 single 1.092 0.020
CLL H12 C1 single 1.092 0.020
CLL C2 C3 single 1.524 0.020
CLL H21 C2 single 1.092 0.020
CLL H22 C2 single 1.092 0.020
CLL C4 C3 single 1.524 0.020
CLL C3 O2 single 1.426 0.020
CLL H3 C3 single 1.099 0.020
CLL C5 C4 single 1.510 0.020
CLL H41 C4 single 1.092 0.020
CLL H42 C4 single 1.092 0.020
CLL C5 C6 double 1.340 0.020
CLL C10 C5 single 1.507 0.020
CLL C6 C7 single 1.510 0.020
CLL H6 C6 single 1.077 0.020
CLL C7 C8 single 1.524 0.020
CLL H71 C7 single 1.092 0.020
CLL H72 C7 single 1.092 0.020
CLL C8 C9 single 1.524 0.020
CLL C8 C14 single 1.524 0.020
CLL H8 C8 single 1.099 0.020
CLL C9 C10 single 1.524 0.020
CLL C11 C9 single 1.524 0.020
CLL H9 C9 single 1.099 0.020
CLL C19 C10 single 1.524 0.020
CLL C12 C11 single 1.524 0.020
CLL H111 C11 single 1.092 0.020
CLL H112 C11 single 1.092 0.020
CLL C13 C12 single 1.524 0.020
CLL H121 C12 single 1.092 0.020
CLL H122 C12 single 1.092 0.020
CLL C13 C14 single 1.524 0.020
CLL C17 C13 single 1.524 0.020
CLL C18 C13 single 1.524 0.020
CLL C14 C15 single 1.524 0.020
CLL H14 C14 single 1.099 0.020
CLL C15 C16 single 1.524 0.020
CLL H151 C15 single 1.092 0.020
CLL H152 C15 single 1.092 0.020
CLL C16 C17 single 1.524 0.020
CLL H161 C16 single 1.092 0.020
CLL H162 C16 single 1.092 0.020
CLL C20 C17 single 1.524 0.020
CLL H17 C17 single 1.099 0.020
CLL H181 C18 single 1.059 0.020
CLL H182 C18 single 1.059 0.020
CLL H183 C18 single 1.059 0.020
CLL H191 C19 single 1.059 0.020
CLL H192 C19 single 1.059 0.020
CLL H193 C19 single 1.059 0.020
CLL C21 C20 single 1.524 0.020
CLL C22 C20 single 1.524 0.020
CLL H20 C20 single 1.099 0.020
CLL H211 C21 single 1.059 0.020
CLL H212 C21 single 1.059 0.020
CLL H213 C21 single 1.059 0.020
CLL C23 C22 single 1.524 0.020
CLL H221 C22 single 1.092 0.020
CLL H222 C22 single 1.092 0.020
CLL C24 C23 single 1.524 0.020
CLL H231 C23 single 1.092 0.020
CLL H232 C23 single 1.092 0.020
CLL C25 C24 single 1.524 0.020
CLL H241 C24 single 1.092 0.020
CLL H242 C24 single 1.092 0.020
CLL C26 C25 single 1.524 0.020
CLL C27 C25 single 1.524 0.020
CLL H25 C25 single 1.099 0.020
CLL H261 C26 single 1.059 0.020
CLL H262 C26 single 1.059 0.020
CLL H263 C26 single 1.059 0.020
CLL H271 C27 single 1.059 0.020
CLL H272 C27 single 1.059 0.020
CLL H273 C27 single 1.059 0.020
CLL C29 C28 single 1.510 0.020
CLL C28 O1 deloc 1.220 0.020
CLL O2 C28 deloc 1.454 0.020
CLL C30 C29 single 1.524 0.020
CLL H291 C29 single 1.092 0.020
CLL H292 C29 single 1.092 0.020
CLL C31 C30 single 1.524 0.020
CLL H301 C30 single 1.092 0.020
CLL H302 C30 single 1.092 0.020
CLL C32 C31 single 1.524 0.020
CLL H311 C31 single 1.092 0.020
CLL H312 C31 single 1.092 0.020
CLL C33 C32 single 1.524 0.020
CLL H321 C32 single 1.092 0.020
CLL H322 C32 single 1.092 0.020
CLL C34 C33 single 1.524 0.020
CLL H331 C33 single 1.092 0.020
CLL H332 C33 single 1.092 0.020
CLL C35 C34 single 1.524 0.020
CLL H341 C34 single 1.092 0.020
CLL H342 C34 single 1.092 0.020
CLL C36 C35 single 1.510 0.020
CLL H351 C35 single 1.092 0.020
CLL H352 C35 single 1.092 0.020
CLL C37 C36 double 1.330 0.020
CLL H36 C36 single 1.077 0.020
CLL C38 C37 single 1.510 0.020
CLL H37 C37 single 1.077 0.020
CLL C39 C38 single 1.510 0.020
CLL H381 C38 single 1.092 0.020
CLL H382 C38 single 1.092 0.020
CLL C40 C39 double 1.330 0.020
CLL H39 C39 single 1.077 0.020
CLL C41 C40 single 1.510 0.020
CLL H40 C40 single 1.077 0.020
CLL C42 C41 single 1.524 0.020
CLL H411 C41 single 1.092 0.020
CLL H412 C41 single 1.092 0.020
CLL C43 C42 single 1.524 0.020
CLL H421 C42 single 1.092 0.020
CLL H422 C42 single 1.092 0.020
CLL C44 C43 single 1.524 0.020
CLL H431 C43 single 1.092 0.020
CLL H432 C43 single 1.092 0.020
CLL C45 C44 single 1.513 0.020
CLL H441 C44 single 1.092 0.020
CLL H442 C44 single 1.092 0.020
CLL H451 C45 single 1.059 0.020
CLL H452 C45 single 1.059 0.020
CLL H453 C45 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
CLL O1 C28 O2 119.000 3.000
CLL O1 C28 C29 120.500 3.000
CLL O2 C28 C29 120.000 3.000
CLL C28 O2 C3 111.800 3.000
CLL O2 C3 H3 109.470 3.000
CLL O2 C3 C2 109.470 3.000
CLL O2 C3 C4 109.470 3.000
CLL H3 C3 C2 108.340 3.000
CLL H3 C3 C4 108.340 3.000
CLL C2 C3 C4 109.470 3.000
CLL C3 C2 H22 109.470 3.000
CLL C3 C2 H21 109.470 3.000
CLL C3 C2 C1 111.000 3.000
CLL H22 C2 H21 107.900 3.000
CLL H22 C2 C1 109.470 3.000
CLL H21 C2 C1 109.470 3.000
CLL C3 C4 H41 109.470 3.000
CLL C3 C4 H42 109.470 3.000
CLL C3 C4 C5 109.470 3.000
CLL H41 C4 H42 107.900 3.000
CLL H41 C4 C5 109.470 3.000
CLL H42 C4 C5 109.470 3.000
CLL C4 C5 C10 120.000 3.000
CLL C4 C5 C6 120.000 3.000
CLL C10 C5 C6 120.000 3.000
CLL C5 C10 C9 109.470 3.000
CLL C5 C10 C19 109.470 3.000
CLL C5 C10 C1 109.470 3.000
CLL C9 C10 C19 111.000 3.000
CLL C9 C10 C1 111.000 3.000
CLL C19 C10 C1 111.000 3.000
CLL C10 C9 H9 108.340 3.000
CLL C10 C9 C11 111.000 3.000
CLL C10 C9 C8 111.000 3.000
CLL H9 C9 C11 108.340 3.000
CLL H9 C9 C8 108.340 3.000
CLL C11 C9 C8 111.000 3.000
CLL C9 C11 H111 109.470 3.000
CLL C9 C11 H112 109.470 3.000
CLL C9 C11 C12 111.000 3.000
CLL H111 C11 H112 107.900 3.000
CLL H111 C11 C12 109.470 3.000
CLL H112 C11 C12 109.470 3.000
CLL C11 C12 H121 109.470 3.000
CLL C11 C12 H122 109.470 3.000
CLL C11 C12 C13 111.000 3.000
CLL H121 C12 H122 107.900 3.000
CLL H121 C12 C13 109.470 3.000
CLL H122 C12 C13 109.470 3.000
CLL C12 C13 C18 111.000 3.000
CLL C12 C13 C17 111.000 3.000
CLL C12 C13 C14 111.000 3.000
CLL C18 C13 C17 111.000 3.000
CLL C18 C13 C14 111.000 3.000
CLL C17 C13 C14 111.000 3.000
CLL C13 C18 H183 109.470 3.000
CLL C13 C18 H182 109.470 3.000
CLL C13 C18 H181 109.470 3.000
CLL H183 C18 H182 109.470 3.000
CLL H183 C18 H181 109.470 3.000
CLL H182 C18 H181 109.470 3.000
CLL C13 C17 H17 108.340 3.000
CLL C13 C17 C20 111.000 3.000
CLL C13 C17 C16 111.000 3.000
CLL H17 C17 C20 108.340 3.000
CLL H17 C17 C16 108.340 3.000
CLL C20 C17 C16 111.000 3.000
CLL C17 C20 H20 108.340 3.000
CLL C17 C20 C22 111.000 3.000
CLL C17 C20 C21 111.000 3.000
CLL H20 C20 C22 108.340 3.000
CLL H20 C20 C21 108.340 3.000
CLL C22 C20 C21 111.000 3.000
CLL C20 C22 H221 109.470 3.000
CLL C20 C22 H222 109.470 3.000
CLL C20 C22 C23 111.000 3.000
CLL H221 C22 H222 107.900 3.000
CLL H221 C22 C23 109.470 3.000
CLL H222 C22 C23 109.470 3.000
CLL C22 C23 H231 109.470 3.000
CLL C22 C23 H232 109.470 3.000
CLL C22 C23 C24 111.000 3.000
CLL H231 C23 H232 107.900 3.000
CLL H231 C23 C24 109.470 3.000
CLL H232 C23 C24 109.470 3.000
CLL C23 C24 H241 109.470 3.000
CLL C23 C24 H242 109.470 3.000
CLL C23 C24 C25 111.000 3.000
CLL H241 C24 H242 107.900 3.000
CLL H241 C24 C25 109.470 3.000
CLL H242 C24 C25 109.470 3.000
CLL C24 C25 H25 108.340 3.000
CLL C24 C25 C27 111.000 3.000
CLL C24 C25 C26 111.000 3.000
CLL H25 C25 C27 108.340 3.000
CLL H25 C25 C26 108.340 3.000
CLL C27 C25 C26 111.000 3.000
CLL C25 C27 H273 109.470 3.000
CLL C25 C27 H272 109.470 3.000
CLL C25 C27 H271 109.470 3.000
CLL H273 C27 H272 109.470 3.000
CLL H273 C27 H271 109.470 3.000
CLL H272 C27 H271 109.470 3.000
CLL C25 C26 H263 109.470 3.000
CLL C25 C26 H262 109.470 3.000
CLL C25 C26 H261 109.470 3.000
CLL H263 C26 H262 109.470 3.000
CLL H263 C26 H261 109.470 3.000
CLL H262 C26 H261 109.470 3.000
CLL C20 C21 H213 109.470 3.000
CLL C20 C21 H212 109.470 3.000
CLL C20 C21 H211 109.470 3.000
CLL H213 C21 H212 109.470 3.000
CLL H213 C21 H211 109.470 3.000
CLL H212 C21 H211 109.470 3.000
CLL C17 C16 H161 109.470 3.000
CLL C17 C16 H162 109.470 3.000
CLL C17 C16 C15 111.000 3.000
CLL H161 C16 H162 107.900 3.000
CLL H161 C16 C15 109.470 3.000
CLL H162 C16 C15 109.470 3.000
CLL C16 C15 H151 109.470 3.000
CLL C16 C15 H152 109.470 3.000
CLL C16 C15 C14 111.000 3.000
CLL H151 C15 H152 107.900 3.000
CLL H151 C15 C14 109.470 3.000
CLL H152 C15 C14 109.470 3.000
CLL C15 C14 H14 108.340 3.000
CLL C15 C14 C8 111.000 3.000
CLL C15 C14 C13 111.000 3.000
CLL H14 C14 C8 108.340 3.000
CLL H14 C14 C13 108.340 3.000
CLL C8 C14 C13 111.000 3.000
CLL C14 C8 H8 108.340 3.000
CLL C14 C8 C7 111.000 3.000
CLL C14 C8 C9 111.000 3.000
CLL H8 C8 C7 108.340 3.000
CLL H8 C8 C9 108.340 3.000
CLL C7 C8 C9 111.000 3.000
CLL C8 C7 H71 109.470 3.000
CLL C8 C7 H72 109.470 3.000
CLL C8 C7 C6 109.470 3.000
CLL H71 C7 H72 107.900 3.000
CLL H71 C7 C6 109.470 3.000
CLL H72 C7 C6 109.470 3.000
CLL C7 C6 H6 120.000 3.000
CLL C7 C6 C5 120.500 3.000
CLL H6 C6 C5 120.000 3.000
CLL C10 C19 H193 109.470 3.000
CLL C10 C19 H192 109.470 3.000
CLL C10 C19 H191 109.470 3.000
CLL H193 C19 H192 109.470 3.000
CLL H193 C19 H191 109.470 3.000
CLL H192 C19 H191 109.470 3.000
CLL C10 C1 H12 109.470 3.000
CLL C10 C1 H11 109.470 3.000
CLL C10 C1 C2 111.000 3.000
CLL H12 C1 H11 107.900 3.000
CLL H12 C1 C2 109.470 3.000
CLL H11 C1 C2 109.470 3.000
CLL C28 C29 H291 109.470 3.000
CLL C28 C29 H292 109.470 3.000
CLL C28 C29 C30 109.470 3.000
CLL H291 C29 H292 107.900 3.000
CLL H291 C29 C30 109.470 3.000
CLL H292 C29 C30 109.470 3.000
CLL C29 C30 H301 109.470 3.000
CLL C29 C30 H302 109.470 3.000
CLL C29 C30 C31 111.000 3.000
CLL H301 C30 H302 107.900 3.000
CLL H301 C30 C31 109.470 3.000
CLL H302 C30 C31 109.470 3.000
CLL C30 C31 H311 109.470 3.000
CLL C30 C31 H312 109.470 3.000
CLL C30 C31 C32 111.000 3.000
CLL H311 C31 H312 107.900 3.000
CLL H311 C31 C32 109.470 3.000
CLL H312 C31 C32 109.470 3.000
CLL C31 C32 H321 109.470 3.000
CLL C31 C32 H322 109.470 3.000
CLL C31 C32 C33 111.000 3.000
CLL H321 C32 H322 107.900 3.000
CLL H321 C32 C33 109.470 3.000
CLL H322 C32 C33 109.470 3.000
CLL C32 C33 H331 109.470 3.000
CLL C32 C33 H332 109.470 3.000
CLL C32 C33 C34 111.000 3.000
CLL H331 C33 H332 107.900 3.000
CLL H331 C33 C34 109.470 3.000
CLL H332 C33 C34 109.470 3.000
CLL C33 C34 H341 109.470 3.000
CLL C33 C34 H342 109.470 3.000
CLL C33 C34 C35 111.000 3.000
CLL H341 C34 H342 107.900 3.000
CLL H341 C34 C35 109.470 3.000
CLL H342 C34 C35 109.470 3.000
CLL C34 C35 H351 109.470 3.000
CLL C34 C35 H352 109.470 3.000
CLL C34 C35 C36 109.470 3.000
CLL H351 C35 H352 107.900 3.000
CLL H351 C35 C36 109.470 3.000
CLL H352 C35 C36 109.470 3.000
CLL C35 C36 H36 120.000 3.000
CLL C35 C36 C37 120.000 3.000
CLL H36 C36 C37 120.000 3.000
CLL C36 C37 H37 120.000 3.000
CLL C36 C37 C38 120.000 3.000
CLL H37 C37 C38 120.000 3.000
CLL C37 C38 H381 109.470 3.000
CLL C37 C38 H382 109.470 3.000
CLL C37 C38 C39 109.470 3.000
CLL H381 C38 H382 107.900 3.000
CLL H381 C38 C39 109.470 3.000
CLL H382 C38 C39 109.470 3.000
CLL C38 C39 H39 120.000 3.000
CLL C38 C39 C40 120.000 3.000
CLL H39 C39 C40 120.000 3.000
CLL C39 C40 H40 120.000 3.000
CLL C39 C40 C41 120.000 3.000
CLL H40 C40 C41 120.000 3.000
CLL C40 C41 H411 109.470 3.000
CLL C40 C41 H412 109.470 3.000
CLL C40 C41 C42 109.470 3.000
CLL H411 C41 H412 107.900 3.000
CLL H411 C41 C42 109.470 3.000
CLL H412 C41 C42 109.470 3.000
CLL C41 C42 H421 109.470 3.000
CLL C41 C42 H422 109.470 3.000
CLL C41 C42 C43 111.000 3.000
CLL H421 C42 H422 107.900 3.000
CLL H421 C42 C43 109.470 3.000
CLL H422 C42 C43 109.470 3.000
CLL C42 C43 H431 109.470 3.000
CLL C42 C43 H432 109.470 3.000
CLL C42 C43 C44 111.000 3.000
CLL H431 C43 H432 107.900 3.000
CLL H431 C43 C44 109.470 3.000
CLL H432 C43 C44 109.470 3.000
CLL C43 C44 H441 109.470 3.000
CLL C43 C44 H442 109.470 3.000
CLL C43 C44 C45 111.000 3.000
CLL H441 C44 H442 107.900 3.000
CLL H441 C44 C45 109.470 3.000
CLL H442 C44 C45 109.470 3.000
CLL C44 C45 H453 109.470 3.000
CLL C44 C45 H452 109.470 3.000
CLL C44 C45 H451 109.470 3.000
CLL H453 C45 H452 109.470 3.000
CLL H453 C45 H451 109.470 3.000
CLL H452 C45 H451 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
CLL var_1 O1 C28 O2 C3 -0.002 20.000 1
CLL var_2 C28 O2 C3 C4 -88.914 20.000 1
CLL var_3 O2 C3 C2 C1 180.000 20.000 3
CLL var_4 O2 C3 C4 C5 180.000 20.000 3
CLL var_5 C3 C4 C5 C10 60.000 20.000 3
CLL var_6 C4 C5 C6 C7 180.000 20.000 1
CLL var_7 C4 C5 C10 C1 -60.000 20.000 1
CLL var_8 C5 C10 C9 C11 -150.000 20.000 1
CLL var_9 C10 C9 C11 C12 180.000 20.000 3
CLL var_10 C9 C11 C12 C13 -60.000 20.000 3
CLL var_11 C11 C12 C13 C17 180.000 20.000 1
CLL var_12 C12 C13 C14 C15 180.000 20.000 1
CLL var_13 C12 C13 C18 H181 61.299 20.000 1
CLL var_14 C12 C13 C17 C16 -150.000 20.000 1
CLL var_15 C13 C17 C20 C21 -65.528 20.000 3
CLL var_16 C17 C20 C22 C23 -179.952 20.000 3
CLL var_17 C20 C22 C23 C24 -179.952 20.000 3
CLL var_18 C22 C23 C24 C25 -179.999 20.000 3
CLL var_19 C23 C24 C25 C26 179.966 20.000 3
CLL var_20 C24 C25 C27 H271 -59.937 20.000 3
CLL var_21 C24 C25 C26 H261 179.965 20.000 3
CLL var_22 C17 C20 C21 H211 -56.961 20.000 3
CLL var_23 C13 C17 C16 C15 0.000 20.000 3
CLL var_24 C17 C16 C15 C14 30.000 20.000 3
CLL var_25 C16 C15 C14 C8 -150.000 20.000 3
CLL var_26 C15 C14 C8 C7 -60.000 20.000 3
CLL var_27 C14 C8 C9 C10 180.000 20.000 3
CLL var_28 C14 C8 C7 C6 180.000 20.000 3
CLL var_29 C8 C7 C6 C5 30.000 20.000 1
CLL var_30 C5 C10 C19 H191 -58.381 20.000 1
CLL var_31 C5 C10 C1 C2 60.000 20.000 1
CLL var_32 C10 C1 C2 C3 -60.000 20.000 3
CLL var_33 O1 C28 C29 C30 -0.023 20.000 3
CLL var_34 C28 C29 C30 C31 -179.999 20.000 3
CLL var_35 C29 C30 C31 C32 -179.968 20.000 3
CLL var_36 C30 C31 C32 C33 180.000 20.000 3
CLL var_37 C31 C32 C33 C34 179.960 20.000 3
CLL var_38 C32 C33 C34 C35 179.999 20.000 3
CLL var_39 C33 C34 C35 C36 -179.973 20.000 3
CLL var_40 C34 C35 C36 C37 127.552 20.000 1
CLL CONST_1 C35 C36 C37 C38 7.185 0.000 0
CLL var_41 C36 C37 C38 C39 127.790 20.000 1
CLL var_42 C37 C38 C39 C40 127.567 20.000 1
CLL CONST_2 C38 C39 C40 C41 7.177 0.000 0
CLL var_43 C39 C40 C41 C42 127.821 20.000 1
CLL var_44 C40 C41 C42 C43 179.996 20.000 3
CLL var_45 C41 C42 C43 C44 179.959 20.000 3
CLL var_46 C42 C43 C44 C45 180.000 20.000 3
CLL var_47 C43 C44 C45 H451 179.996 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
CLL chir_01 C3 C2 C4 O2 negativ
CLL chir_02 C8 C7 C9 C14 positiv
CLL chir_03 C9 C8 C10 C11 negativ
CLL chir_04 C10 C1 C5 C9 negativ
CLL chir_05 C13 C12 C14 C17 negativ
CLL chir_06 C14 C8 C13 C15 negativ
CLL chir_07 C17 C13 C16 C20 positiv
CLL chir_08 C20 C17 C21 C22 positiv
CLL chir_09 C25 C24 C26 C27 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
CLL plan-1 C5 0.020
CLL plan-1 C4 0.020
CLL plan-1 C6 0.020
CLL plan-1 C10 0.020
CLL plan-1 H6 0.020
CLL plan-2 C6 0.020
CLL plan-2 C5 0.020
CLL plan-2 C7 0.020
CLL plan-2 H6 0.020
CLL plan-3 C28 0.020
CLL plan-3 C29 0.020
CLL plan-3 O1 0.020
CLL plan-3 O2 0.020
CLL plan-4 C36 0.020
CLL plan-4 C35 0.020
CLL plan-4 C37 0.020
CLL plan-4 H36 0.020
CLL plan-4 C38 0.020
CLL plan-4 H37 0.020
CLL plan-5 C39 0.020
CLL plan-5 C38 0.020
CLL plan-5 C40 0.020
CLL plan-5 H39 0.020
CLL plan-5 C41 0.020
CLL plan-5 H40 0.020
# ------------------------------------------------------
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