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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
CE9 CE9 'DODECYL NONA ETHYLENE GLYCOL ETHER ' non-polymer 102 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CE9
#
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
CE9 OXT O OH1 0.000 0.000 0.000 0.000
CE9 HXT H H 0.000 -0.588 -0.766 0.041
CE9 C39 C CH2 0.000 1.348 -0.445 -0.103
CE9 H391 H H 0.000 1.971 0.104 0.606
CE9 H392 H H 0.000 1.715 -0.272 -1.117
CE9 C38 C CH2 0.000 1.405 -1.927 0.212
CE9 H381 H H 0.000 1.052 -2.099 1.231
CE9 H382 H H 0.000 2.433 -2.282 0.119
CE9 O37 O O2 0.000 0.575 -2.628 -0.704
CE9 C36 C CH2 0.000 0.591 -4.029 -0.454
CE9 H361 H H 0.000 0.245 -4.225 0.563
CE9 H362 H H 0.000 1.607 -4.411 -0.571
CE9 C35 C CH2 0.000 -0.329 -4.718 -1.444
CE9 H351 H H 0.000 -0.314 -5.796 -1.271
CE9 H352 H H 0.000 0.006 -4.510 -2.463
CE9 O34 O O2 0.000 -1.651 -4.227 -1.269
CE9 C33 C CH2 0.000 -2.559 -4.841 -2.174
CE9 H331 H H 0.000 -2.556 -5.922 -2.021
CE9 H332 H H 0.000 -2.259 -4.619 -3.201
CE9 C32 C CH2 0.000 -3.953 -4.296 -1.924
CE9 H321 H H 0.000 -4.656 -4.751 -2.624
CE9 H322 H H 0.000 -3.954 -3.213 -2.060
CE9 O31 O O2 0.000 -4.339 -4.608 -0.593
CE9 C30 C CH2 0.000 -5.642 -4.118 -0.301
CE9 H301 H H 0.000 -6.363 -4.557 -0.994
CE9 H302 H H 0.000 -5.658 -3.031 -0.403
CE9 C29 C CH2 0.000 -6.008 -4.500 1.121
CE9 H291 H H 0.000 -6.007 -5.588 1.221
CE9 H292 H H 0.000 -7.001 -4.115 1.361
CE9 O28 O O2 0.000 -5.053 -3.940 2.011
CE9 C27 C CH2 0.000 -5.347 -4.268 3.364
CE9 H271 H H 0.000 -5.355 -5.353 3.486
CE9 H272 H H 0.000 -6.325 -3.865 3.636
CE9 C26 C CH2 0.000 -4.283 -3.665 4.261
CE9 H261 H H 0.000 -4.507 -3.898 5.304
CE9 H262 H H 0.000 -4.262 -2.581 4.128
CE9 O25 O O2 0.000 -3.018 -4.211 3.913
CE9 C24 C CH2 0.000 -1.976 -3.662 4.710
CE9 H241 H H 0.000 -2.165 -3.879 5.763
CE9 H242 H H 0.000 -1.933 -2.580 4.565
CE9 C23 C CH2 0.000 -0.656 -4.281 4.294
CE9 H231 H H 0.000 0.154 -3.856 4.890
CE9 H232 H H 0.000 -0.473 -4.078 3.236
CE9 O22 O O2 0.000 -0.715 -5.684 4.505
CE9 C21 C CH2 0.000 0.493 -6.323 4.110
CE9 H211 H H 0.000 1.326 -5.923 4.692
CE9 H212 H H 0.000 0.673 -6.143 3.048
CE9 C20 C CH2 0.000 0.371 -7.813 4.358
CE9 H201 H H 0.000 1.289 -8.314 4.045
CE9 H202 H H 0.000 -0.472 -8.212 3.790
CE9 O19 O O2 0.000 0.157 -8.036 5.744
CE9 C18 C CH2 0.000 0.012 -9.421 6.033
CE9 H181 H H 0.000 0.916 -9.955 5.735
CE9 H182 H H 0.000 -0.844 -9.822 5.486
CE9 C17 C CH2 0.000 -0.212 -9.596 7.523
CE9 H171 H H 0.000 -0.339 -10.656 7.753
CE9 H172 H H 0.000 -1.108 -9.050 7.826
CE9 O16 O O2 0.000 0.915 -9.089 8.223
CE9 C15 C CH2 0.000 0.750 -9.207 9.631
CE9 H151 H H 0.000 0.624 -10.258 9.899
CE9 H152 H H 0.000 -0.131 -8.644 9.946
CE9 C14 C CH2 0.000 1.980 -8.651 10.322
CE9 H141 H H 0.000 2.860 -9.223 10.020
CE9 H142 H H 0.000 1.857 -8.721 11.405
CE9 O13 O O2 0.000 2.147 -7.290 9.950
CE9 C12 C CH2 0.000 3.276 -6.708 10.587
CE9 H121 H H 0.000 4.173 -7.261 10.302
CE9 H122 H H 0.000 3.145 -6.762 11.669
CE9 C11 C CH2 0.000 3.419 -5.252 10.162
CE9 H111 H H 0.000 4.275 -4.828 10.691
CE9 H112 H H 0.000 2.510 -4.723 10.459
CE9 C10 C CH2 0.000 3.626 -5.106 8.651
CE9 H101 H H 0.000 2.758 -5.525 8.138
CE9 H102 H H 0.000 4.521 -5.664 8.367
CE9 C9 C CH2 0.000 3.793 -3.636 8.256
CE9 H91 H H 0.000 4.667 -3.251 8.786
CE9 H92 H H 0.000 2.901 -3.103 8.591
CE9 C8 C CH2 0.000 3.977 -3.431 6.748
CE9 H81 H H 0.000 3.106 -3.861 6.250
CE9 H82 H H 0.000 4.873 -3.978 6.449
CE9 C7 C CH2 0.000 4.119 -1.960 6.351
CE9 H71 H H 0.000 4.989 -1.561 6.876
CE9 H72 H H 0.000 3.220 -1.440 6.691
CE9 C6 C CH2 0.000 4.290 -1.752 4.843
CE9 H61 H H 0.000 3.379 -2.137 4.378
CE9 H62 H H 0.000 5.138 -2.373 4.546
CE9 C5 C CH2 0.000 4.527 -0.308 4.387
CE9 H51 H H 0.000 5.455 0.033 4.852
CE9 H52 H H 0.000 3.694 0.292 4.757
CE9 C4 C CH2 0.000 4.631 -0.159 2.867
CE9 H41 H H 0.000 3.726 -0.588 2.433
CE9 H42 H H 0.000 5.499 -0.735 2.540
CE9 C3 C CH2 0.000 4.779 1.296 2.408
CE9 H31 H H 0.000 5.690 1.690 2.862
CE9 H32 H H 0.000 3.916 1.847 2.788
CE9 C2 C CH2 0.000 4.856 1.452 0.889
CE9 H21 H H 0.000 3.920 1.094 0.456
CE9 H22 H H 0.000 5.683 0.841 0.520
CE9 C1 C CH3 0.000 5.079 2.904 0.491
CE9 H13 H H 0.000 5.120 2.980 -0.565
CE9 H12 H H 0.000 4.281 3.498 0.856
CE9 H11 H H 0.000 5.991 3.249 0.905
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
CE9 OXT n/a C39 START
CE9 HXT OXT . .
CE9 C39 OXT C38 .
CE9 H391 C39 . .
CE9 H392 C39 . .
CE9 C38 C39 O37 .
CE9 H381 C38 . .
CE9 H382 C38 . .
CE9 O37 C38 C36 .
CE9 C36 O37 C35 .
CE9 H361 C36 . .
CE9 H362 C36 . .
CE9 C35 C36 O34 .
CE9 H351 C35 . .
CE9 H352 C35 . .
CE9 O34 C35 C33 .
CE9 C33 O34 C32 .
CE9 H331 C33 . .
CE9 H332 C33 . .
CE9 C32 C33 O31 .
CE9 H321 C32 . .
CE9 H322 C32 . .
CE9 O31 C32 C30 .
CE9 C30 O31 C29 .
CE9 H301 C30 . .
CE9 H302 C30 . .
CE9 C29 C30 O28 .
CE9 H291 C29 . .
CE9 H292 C29 . .
CE9 O28 C29 C27 .
CE9 C27 O28 C26 .
CE9 H271 C27 . .
CE9 H272 C27 . .
CE9 C26 C27 O25 .
CE9 H261 C26 . .
CE9 H262 C26 . .
CE9 O25 C26 C24 .
CE9 C24 O25 C23 .
CE9 H241 C24 . .
CE9 H242 C24 . .
CE9 C23 C24 O22 .
CE9 H231 C23 . .
CE9 H232 C23 . .
CE9 O22 C23 C21 .
CE9 C21 O22 C20 .
CE9 H211 C21 . .
CE9 H212 C21 . .
CE9 C20 C21 O19 .
CE9 H201 C20 . .
CE9 H202 C20 . .
CE9 O19 C20 C18 .
CE9 C18 O19 C17 .
CE9 H181 C18 . .
CE9 H182 C18 . .
CE9 C17 C18 O16 .
CE9 H171 C17 . .
CE9 H172 C17 . .
CE9 O16 C17 C15 .
CE9 C15 O16 C14 .
CE9 H151 C15 . .
CE9 H152 C15 . .
CE9 C14 C15 O13 .
CE9 H141 C14 . .
CE9 H142 C14 . .
CE9 O13 C14 C12 .
CE9 C12 O13 C11 .
CE9 H121 C12 . .
CE9 H122 C12 . .
CE9 C11 C12 C10 .
CE9 H111 C11 . .
CE9 H112 C11 . .
CE9 C10 C11 C9 .
CE9 H101 C10 . .
CE9 H102 C10 . .
CE9 C9 C10 C8 .
CE9 H91 C9 . .
CE9 H92 C9 . .
CE9 C8 C9 C7 .
CE9 H81 C8 . .
CE9 H82 C8 . .
CE9 C7 C8 C6 .
CE9 H71 C7 . .
CE9 H72 C7 . .
CE9 C6 C7 C5 .
CE9 H61 C6 . .
CE9 H62 C6 . .
CE9 C5 C6 C4 .
CE9 H51 C5 . .
CE9 H52 C5 . .
CE9 C4 C5 C3 .
CE9 H41 C4 . .
CE9 H42 C4 . .
CE9 C3 C4 C2 .
CE9 H31 C3 . .
CE9 H32 C3 . .
CE9 C2 C3 C1 .
CE9 H21 C2 . .
CE9 H22 C2 . .
CE9 C1 C2 H11 .
CE9 H13 C1 . .
CE9 H12 C1 . .
CE9 H11 C1 . 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
CE9 C1 C2 single 1.513 0.020
CE9 H11 C1 single 1.059 0.020
CE9 H12 C1 single 1.059 0.020
CE9 H13 C1 single 1.059 0.020
CE9 C2 C3 single 1.524 0.020
CE9 H21 C2 single 1.092 0.020
CE9 H22 C2 single 1.092 0.020
CE9 C3 C4 single 1.524 0.020
CE9 H31 C3 single 1.092 0.020
CE9 H32 C3 single 1.092 0.020
CE9 C4 C5 single 1.524 0.020
CE9 H41 C4 single 1.092 0.020
CE9 H42 C4 single 1.092 0.020
CE9 C5 C6 single 1.524 0.020
CE9 H51 C5 single 1.092 0.020
CE9 H52 C5 single 1.092 0.020
CE9 C6 C7 single 1.524 0.020
CE9 H61 C6 single 1.092 0.020
CE9 H62 C6 single 1.092 0.020
CE9 C7 C8 single 1.524 0.020
CE9 H71 C7 single 1.092 0.020
CE9 H72 C7 single 1.092 0.020
CE9 C8 C9 single 1.524 0.020
CE9 H81 C8 single 1.092 0.020
CE9 H82 C8 single 1.092 0.020
CE9 C9 C10 single 1.524 0.020
CE9 H91 C9 single 1.092 0.020
CE9 H92 C9 single 1.092 0.020
CE9 C10 C11 single 1.524 0.020
CE9 H101 C10 single 1.092 0.020
CE9 H102 C10 single 1.092 0.020
CE9 C11 C12 single 1.524 0.020
CE9 H111 C11 single 1.092 0.020
CE9 H112 C11 single 1.092 0.020
CE9 C12 O13 single 1.426 0.020
CE9 H121 C12 single 1.092 0.020
CE9 H122 C12 single 1.092 0.020
CE9 O13 C14 single 1.426 0.020
CE9 C14 C15 single 1.524 0.020
CE9 H141 C14 single 1.092 0.020
CE9 H142 C14 single 1.092 0.020
CE9 C15 O16 single 1.426 0.020
CE9 H151 C15 single 1.092 0.020
CE9 H152 C15 single 1.092 0.020
CE9 O16 C17 single 1.426 0.020
CE9 C17 C18 single 1.524 0.020
CE9 H171 C17 single 1.092 0.020
CE9 H172 C17 single 1.092 0.020
CE9 C18 O19 single 1.426 0.020
CE9 H181 C18 single 1.092 0.020
CE9 H182 C18 single 1.092 0.020
CE9 O19 C20 single 1.426 0.020
CE9 C20 C21 single 1.524 0.020
CE9 H201 C20 single 1.092 0.020
CE9 H202 C20 single 1.092 0.020
CE9 C21 O22 single 1.426 0.020
CE9 H211 C21 single 1.092 0.020
CE9 H212 C21 single 1.092 0.020
CE9 O22 C23 single 1.426 0.020
CE9 C23 C24 single 1.524 0.020
CE9 H231 C23 single 1.092 0.020
CE9 H232 C23 single 1.092 0.020
CE9 C24 O25 single 1.426 0.020
CE9 H241 C24 single 1.092 0.020
CE9 H242 C24 single 1.092 0.020
CE9 O25 C26 single 1.426 0.020
CE9 C26 C27 single 1.524 0.020
CE9 H261 C26 single 1.092 0.020
CE9 H262 C26 single 1.092 0.020
CE9 C27 O28 single 1.426 0.020
CE9 H271 C27 single 1.092 0.020
CE9 H272 C27 single 1.092 0.020
CE9 O28 C29 single 1.426 0.020
CE9 C29 C30 single 1.524 0.020
CE9 H291 C29 single 1.092 0.020
CE9 H292 C29 single 1.092 0.020
CE9 C30 O31 single 1.426 0.020
CE9 H301 C30 single 1.092 0.020
CE9 H302 C30 single 1.092 0.020
CE9 O31 C32 single 1.426 0.020
CE9 C32 C33 single 1.524 0.020
CE9 H321 C32 single 1.092 0.020
CE9 H322 C32 single 1.092 0.020
CE9 C33 O34 single 1.426 0.020
CE9 H331 C33 single 1.092 0.020
CE9 H332 C33 single 1.092 0.020
CE9 O34 C35 single 1.426 0.020
CE9 C35 C36 single 1.524 0.020
CE9 H351 C35 single 1.092 0.020
CE9 H352 C35 single 1.092 0.020
CE9 C36 O37 single 1.426 0.020
CE9 H361 C36 single 1.092 0.020
CE9 H362 C36 single 1.092 0.020
CE9 O37 C38 single 1.426 0.020
CE9 C38 C39 single 1.524 0.020
CE9 H381 C38 single 1.092 0.020
CE9 H382 C38 single 1.092 0.020
CE9 C39 OXT single 1.432 0.020
CE9 H391 C39 single 1.092 0.020
CE9 H392 C39 single 1.092 0.020
CE9 HXT OXT single 0.967 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
CE9 HXT OXT C39 109.470 3.000
CE9 OXT C39 H391 109.470 3.000
CE9 OXT C39 H392 109.470 3.000
CE9 OXT C39 C38 109.470 3.000
CE9 H391 C39 H392 107.900 3.000
CE9 H391 C39 C38 109.470 3.000
CE9 H392 C39 C38 109.470 3.000
CE9 C39 C38 H381 109.470 3.000
CE9 C39 C38 H382 109.470 3.000
CE9 C39 C38 O37 109.470 3.000
CE9 H381 C38 H382 107.900 3.000
CE9 H381 C38 O37 109.470 3.000
CE9 H382 C38 O37 109.470 3.000
CE9 C38 O37 C36 111.800 3.000
CE9 O37 C36 H361 109.470 3.000
CE9 O37 C36 H362 109.470 3.000
CE9 O37 C36 C35 109.470 3.000
CE9 H361 C36 H362 107.900 3.000
CE9 H361 C36 C35 109.470 3.000
CE9 H362 C36 C35 109.470 3.000
CE9 C36 C35 H351 109.470 3.000
CE9 C36 C35 H352 109.470 3.000
CE9 C36 C35 O34 109.470 3.000
CE9 H351 C35 H352 107.900 3.000
CE9 H351 C35 O34 109.470 3.000
CE9 H352 C35 O34 109.470 3.000
CE9 C35 O34 C33 111.800 3.000
CE9 O34 C33 H331 109.470 3.000
CE9 O34 C33 H332 109.470 3.000
CE9 O34 C33 C32 109.470 3.000
CE9 H331 C33 H332 107.900 3.000
CE9 H331 C33 C32 109.470 3.000
CE9 H332 C33 C32 109.470 3.000
CE9 C33 C32 H321 109.470 3.000
CE9 C33 C32 H322 109.470 3.000
CE9 C33 C32 O31 109.470 3.000
CE9 H321 C32 H322 107.900 3.000
CE9 H321 C32 O31 109.470 3.000
CE9 H322 C32 O31 109.470 3.000
CE9 C32 O31 C30 111.800 3.000
CE9 O31 C30 H301 109.470 3.000
CE9 O31 C30 H302 109.470 3.000
CE9 O31 C30 C29 109.470 3.000
CE9 H301 C30 H302 107.900 3.000
CE9 H301 C30 C29 109.470 3.000
CE9 H302 C30 C29 109.470 3.000
CE9 C30 C29 H291 109.470 3.000
CE9 C30 C29 H292 109.470 3.000
CE9 C30 C29 O28 109.470 3.000
CE9 H291 C29 H292 107.900 3.000
CE9 H291 C29 O28 109.470 3.000
CE9 H292 C29 O28 109.470 3.000
CE9 C29 O28 C27 111.800 3.000
CE9 O28 C27 H271 109.470 3.000
CE9 O28 C27 H272 109.470 3.000
CE9 O28 C27 C26 109.470 3.000
CE9 H271 C27 H272 107.900 3.000
CE9 H271 C27 C26 109.470 3.000
CE9 H272 C27 C26 109.470 3.000
CE9 C27 C26 H261 109.470 3.000
CE9 C27 C26 H262 109.470 3.000
CE9 C27 C26 O25 109.470 3.000
CE9 H261 C26 H262 107.900 3.000
CE9 H261 C26 O25 109.470 3.000
CE9 H262 C26 O25 109.470 3.000
CE9 C26 O25 C24 111.800 3.000
CE9 O25 C24 H241 109.470 3.000
CE9 O25 C24 H242 109.470 3.000
CE9 O25 C24 C23 109.470 3.000
CE9 H241 C24 H242 107.900 3.000
CE9 H241 C24 C23 109.470 3.000
CE9 H242 C24 C23 109.470 3.000
CE9 C24 C23 H231 109.470 3.000
CE9 C24 C23 H232 109.470 3.000
CE9 C24 C23 O22 109.470 3.000
CE9 H231 C23 H232 107.900 3.000
CE9 H231 C23 O22 109.470 3.000
CE9 H232 C23 O22 109.470 3.000
CE9 C23 O22 C21 111.800 3.000
CE9 O22 C21 H211 109.470 3.000
CE9 O22 C21 H212 109.470 3.000
CE9 O22 C21 C20 109.470 3.000
CE9 H211 C21 H212 107.900 3.000
CE9 H211 C21 C20 109.470 3.000
CE9 H212 C21 C20 109.470 3.000
CE9 C21 C20 H201 109.470 3.000
CE9 C21 C20 H202 109.470 3.000
CE9 C21 C20 O19 109.470 3.000
CE9 H201 C20 H202 107.900 3.000
CE9 H201 C20 O19 109.470 3.000
CE9 H202 C20 O19 109.470 3.000
CE9 C20 O19 C18 111.800 3.000
CE9 O19 C18 H181 109.470 3.000
CE9 O19 C18 H182 109.470 3.000
CE9 O19 C18 C17 109.470 3.000
CE9 H181 C18 H182 107.900 3.000
CE9 H181 C18 C17 109.470 3.000
CE9 H182 C18 C17 109.470 3.000
CE9 C18 C17 H171 109.470 3.000
CE9 C18 C17 H172 109.470 3.000
CE9 C18 C17 O16 109.470 3.000
CE9 H171 C17 H172 107.900 3.000
CE9 H171 C17 O16 109.470 3.000
CE9 H172 C17 O16 109.470 3.000
CE9 C17 O16 C15 111.800 3.000
CE9 O16 C15 H151 109.470 3.000
CE9 O16 C15 H152 109.470 3.000
CE9 O16 C15 C14 109.470 3.000
CE9 H151 C15 H152 107.900 3.000
CE9 H151 C15 C14 109.470 3.000
CE9 H152 C15 C14 109.470 3.000
CE9 C15 C14 H141 109.470 3.000
CE9 C15 C14 H142 109.470 3.000
CE9 C15 C14 O13 109.470 3.000
CE9 H141 C14 H142 107.900 3.000
CE9 H141 C14 O13 109.470 3.000
CE9 H142 C14 O13 109.470 3.000
CE9 C14 O13 C12 111.800 3.000
CE9 O13 C12 H121 109.470 3.000
CE9 O13 C12 H122 109.470 3.000
CE9 O13 C12 C11 109.470 3.000
CE9 H121 C12 H122 107.900 3.000
CE9 H121 C12 C11 109.470 3.000
CE9 H122 C12 C11 109.470 3.000
CE9 C12 C11 H111 109.470 3.000
CE9 C12 C11 H112 109.470 3.000
CE9 C12 C11 C10 111.000 3.000
CE9 H111 C11 H112 107.900 3.000
CE9 H111 C11 C10 109.470 3.000
CE9 H112 C11 C10 109.470 3.000
CE9 C11 C10 H101 109.470 3.000
CE9 C11 C10 H102 109.470 3.000
CE9 C11 C10 C9 111.000 3.000
CE9 H101 C10 H102 107.900 3.000
CE9 H101 C10 C9 109.470 3.000
CE9 H102 C10 C9 109.470 3.000
CE9 C10 C9 H91 109.470 3.000
CE9 C10 C9 H92 109.470 3.000
CE9 C10 C9 C8 111.000 3.000
CE9 H91 C9 H92 107.900 3.000
CE9 H91 C9 C8 109.470 3.000
CE9 H92 C9 C8 109.470 3.000
CE9 C9 C8 H81 109.470 3.000
CE9 C9 C8 H82 109.470 3.000
CE9 C9 C8 C7 111.000 3.000
CE9 H81 C8 H82 107.900 3.000
CE9 H81 C8 C7 109.470 3.000
CE9 H82 C8 C7 109.470 3.000
CE9 C8 C7 H71 109.470 3.000
CE9 C8 C7 H72 109.470 3.000
CE9 C8 C7 C6 111.000 3.000
CE9 H71 C7 H72 107.900 3.000
CE9 H71 C7 C6 109.470 3.000
CE9 H72 C7 C6 109.470 3.000
CE9 C7 C6 H61 109.470 3.000
CE9 C7 C6 H62 109.470 3.000
CE9 C7 C6 C5 111.000 3.000
CE9 H61 C6 H62 107.900 3.000
CE9 H61 C6 C5 109.470 3.000
CE9 H62 C6 C5 109.470 3.000
CE9 C6 C5 H51 109.470 3.000
CE9 C6 C5 H52 109.470 3.000
CE9 C6 C5 C4 111.000 3.000
CE9 H51 C5 H52 107.900 3.000
CE9 H51 C5 C4 109.470 3.000
CE9 H52 C5 C4 109.470 3.000
CE9 C5 C4 H41 109.470 3.000
CE9 C5 C4 H42 109.470 3.000
CE9 C5 C4 C3 111.000 3.000
CE9 H41 C4 H42 107.900 3.000
CE9 H41 C4 C3 109.470 3.000
CE9 H42 C4 C3 109.470 3.000
CE9 C4 C3 H31 109.470 3.000
CE9 C4 C3 H32 109.470 3.000
CE9 C4 C3 C2 111.000 3.000
CE9 H31 C3 H32 107.900 3.000
CE9 H31 C3 C2 109.470 3.000
CE9 H32 C3 C2 109.470 3.000
CE9 C3 C2 H21 109.470 3.000
CE9 C3 C2 H22 109.470 3.000
CE9 C3 C2 C1 111.000 3.000
CE9 H21 C2 H22 107.900 3.000
CE9 H21 C2 C1 109.470 3.000
CE9 H22 C2 C1 109.470 3.000
CE9 C2 C1 H13 109.470 3.000
CE9 C2 C1 H12 109.470 3.000
CE9 C2 C1 H11 109.470 3.000
CE9 H13 C1 H12 109.470 3.000
CE9 H13 C1 H11 109.470 3.000
CE9 H12 C1 H11 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
CE9 var_1 HXT OXT C39 C38 -13.087 20.000 1
CE9 var_2 OXT C39 C38 O37 59.105 20.000 3
CE9 var_3 C39 C38 O37 C36 179.983 20.000 1
CE9 var_4 C38 O37 C36 C35 179.043 20.000 1
CE9 var_5 O37 C36 C35 O34 -60.866 20.000 3
CE9 var_6 C36 C35 O34 C33 -179.991 20.000 1
CE9 var_7 C35 O34 C33 C32 179.020 20.000 1
CE9 var_8 O34 C33 C32 O31 -60.869 20.000 3
CE9 var_9 C33 C32 O31 C30 179.949 20.000 1
CE9 var_10 C32 O31 C30 C29 179.044 20.000 1
CE9 var_11 O31 C30 C29 O28 59.152 20.000 3
CE9 var_12 C30 C29 O28 C27 -179.991 20.000 1
CE9 var_13 C29 O28 C27 C26 179.023 20.000 1
CE9 var_14 O28 C27 C26 O25 -60.884 20.000 3
CE9 var_15 C27 C26 O25 C24 178.997 20.000 1
CE9 var_16 C26 O25 C24 C23 179.988 20.000 1
CE9 var_17 O25 C24 C23 O22 -60.853 20.000 3
CE9 var_18 C24 C23 O22 C21 179.061 20.000 1
CE9 var_19 C23 O22 C21 C20 180.000 20.000 1
CE9 var_20 O22 C21 C20 O19 -60.860 20.000 3
CE9 var_21 C21 C20 O19 C18 179.002 20.000 1
CE9 var_22 C20 O19 C18 C17 179.987 20.000 1
CE9 var_23 O19 C18 C17 O16 -60.832 20.000 3
CE9 var_24 C18 C17 O16 C15 179.035 20.000 1
CE9 var_25 C17 O16 C15 C14 179.984 20.000 1
CE9 var_26 O16 C15 C14 O13 59.077 20.000 3
CE9 var_27 C15 C14 O13 C12 179.017 20.000 1
CE9 var_28 C14 O13 C12 C11 -179.997 20.000 1
CE9 var_29 O13 C12 C11 C10 -60.810 20.000 3
CE9 var_30 C12 C11 C10 C9 -178.916 20.000 3
CE9 var_31 C11 C10 C9 C8 -178.860 20.000 3
CE9 var_32 C10 C9 C8 C7 178.972 20.000 3
CE9 var_33 C9 C8 C7 C6 -179.497 20.000 3
CE9 var_34 C8 C7 C6 C5 -176.242 20.000 3
CE9 var_35 C7 C6 C5 C4 -177.545 20.000 3
CE9 var_36 C6 C5 C4 C3 176.341 20.000 3
CE9 var_37 C5 C4 C3 C2 -178.900 20.000 3
CE9 var_38 C4 C3 C2 C1 -176.882 20.000 3
CE9 var_39 C3 C2 C1 H11 60.449 20.000 3
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