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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
U0E U0E 'N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLME' non-polymer 94 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_U0E
#
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
U0E O6 O O 0.000 0.000 0.000 0.000
U0E C24 C C 0.000 -0.930 -0.765 0.151
U0E N5 N NH2 0.000 -1.304 -1.577 -0.857
U0E HN52 H H 0.000 -2.079 -2.218 -0.735
U0E HN51 H H 0.000 -0.813 -1.553 -1.742
U0E C23 C CH1 0.000 -1.665 -0.806 1.466
U0E H23 H H 0.000 -1.629 0.186 1.937
U0E C25 C CH2 0.000 -1.003 -1.832 2.388
U0E H251 H H 0.000 0.038 -1.548 2.561
U0E H252 H H 0.000 -1.036 -2.818 1.920
U0E C26 C CH2 0.000 -1.749 -1.874 3.722
U0E H261 H H 0.000 -2.789 -2.157 3.548
U0E H262 H H 0.000 -1.716 -0.887 4.189
U0E C27 C CH2 0.000 -1.087 -2.899 4.645
U0E H271 H H 0.000 -0.047 -2.615 4.817
U0E H272 H H 0.000 -1.121 -3.885 4.176
U0E N6 N NH1 0.000 -1.802 -2.940 5.923
U0E HN6 H H 0.000 -2.601 -2.341 6.073
U0E C28 C C 0.000 -1.386 -3.793 6.917
U0E N8 N NH2 0.000 -2.057 -3.831 8.116
U0E HN82 H H 0.000 -2.864 -3.233 8.282
U0E HN81 H H 0.000 -1.759 -4.459 8.861
U0E N7 N N 0.000 -0.355 -4.568 6.721
U0E HN7 H H 0.000 -0.053 -5.169 7.408
U0E N4 N NH1 0.000 -3.060 -1.187 1.234
U0E HN4 H H 0.000 -3.326 -2.161 1.247
U0E C22 C C 0.000 -3.989 -0.238 1.002
U0E O5 O O 0.000 -3.668 0.932 0.986
U0E C18 C CH1 0.000 -5.423 -0.630 0.762
U0E H18 H H 0.000 -5.807 -1.168 1.640
U0E C19 C CH2 0.000 -5.506 -1.534 -0.467
U0E H191 H H 0.000 -4.905 -2.431 -0.300
U0E H192 H H 0.000 -5.123 -0.999 -1.339
U0E C20 C CH2 0.000 -6.963 -1.932 -0.710
U0E H201 H H 0.000 -7.562 -1.035 -0.876
U0E H202 H H 0.000 -7.344 -2.466 0.163
U0E C21 C C 0.000 -7.045 -2.825 -1.922
U0E O4 O O 0.000 -6.037 -3.115 -2.531
U0E N3 N NH2 0.000 -8.239 -3.302 -2.328
U0E HN32 H H 0.000 -9.083 -3.064 -1.822
U0E HN31 H H 0.000 -8.299 -3.902 -3.142
U0E N2 N NH1 0.000 -6.227 0.574 0.537
U0E HN2 H H 0.000 -5.807 1.391 0.117
U0E C17 C C 0.000 -7.527 0.592 0.891
U0E O3 O O 0.000 -8.042 -0.402 1.357
U0E C13 C CH1 0.000 -8.340 1.848 0.708
U0E H13 H H 0.000 -7.963 2.405 -0.161
U0E C14 C CH1 0.000 -8.225 2.717 1.961
U0E H14 H H 0.000 -8.865 3.604 1.852
U0E C16 C CH3 0.000 -6.771 3.157 2.144
U0E H163 H H 0.000 -6.438 3.656 1.270
U0E H162 H H 0.000 -6.701 3.815 2.972
U0E H161 H H 0.000 -6.162 2.307 2.317
U0E C15 C CH3 0.000 -8.671 1.913 3.184
U0E H153 H H 0.000 -9.701 1.678 3.097
U0E H152 H H 0.000 -8.109 1.017 3.243
U0E H151 H H 0.000 -8.514 2.485 4.062
U0E C12 C CH2 0.000 -9.806 1.476 0.479
U0E H121 H H 0.000 -10.211 1.019 1.384
U0E H122 H H 0.000 -9.876 0.766 -0.348
U0E C11 C CH1 0.000 -10.605 2.736 0.140
U0E H11 H H 0.000 -10.125 3.259 -0.699
U0E O2 O OH1 0.000 -10.642 3.598 1.281
U0E HO2 H H 0.000 -11.006 3.116 2.036
U0E C3 C CH1 0.000 -12.032 2.346 -0.250
U0E H3 H H 0.000 -12.004 1.691 -1.132
U0E N1 N NH1 0.000 -12.667 1.639 0.864
U0E HN1 H H 0.000 -13.085 2.161 1.621
U0E C2 C C 0.000 -12.695 0.291 0.877
U0E O1 O O 0.000 -12.191 -0.334 -0.032
U0E C1 C CH3 0.000 -13.351 -0.436 2.021
U0E H13A H H 0.000 -13.278 -1.482 1.865
U0E H12 H H 0.000 -12.867 -0.182 2.928
U0E H11A H H 0.000 -14.373 -0.160 2.078
U0E C4 C CH2 0.000 -12.834 3.608 -0.576
U0E H41 H H 0.000 -12.359 4.136 -1.406
U0E H42 H H 0.000 -12.861 4.258 0.300
U0E C5 C CH1 0.000 -14.261 3.218 -0.968
U0E H5 H H 0.000 -14.738 2.687 -0.132
U0E C10 C CH2 0.000 -14.222 2.308 -2.196
U0E H101 H H 0.000 -13.649 1.408 -1.963
U0E H102 H H 0.000 -13.748 2.836 -3.025
U0E C9 C CH2 0.000 -15.649 1.918 -2.586
U0E H91 H H 0.000 -16.122 1.389 -1.756
U0E H92 H H 0.000 -15.621 1.267 -3.462
U0E C8 C CH2 0.000 -16.451 3.179 -2.912
U0E H81 H H 0.000 -17.469 2.900 -3.192
U0E H82 H H 0.000 -15.977 3.706 -3.743
U0E C7 C CH2 0.000 -16.490 4.090 -1.685
U0E H71 H H 0.000 -16.965 3.563 -0.856
U0E H72 H H 0.000 -17.063 4.990 -1.919
U0E C6 C CH2 0.000 -15.063 4.480 -1.294
U0E H62 H H 0.000 -15.091 5.131 -0.417
U0E H61 H H 0.000 -14.590 5.009 -2.124
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
U0E O6 n/a C24 START
U0E C24 O6 C23 .
U0E N5 C24 HN51 .
U0E HN52 N5 . .
U0E HN51 N5 . .
U0E C23 C24 N4 .
U0E H23 C23 . .
U0E C25 C23 C26 .
U0E H251 C25 . .
U0E H252 C25 . .
U0E C26 C25 C27 .
U0E H261 C26 . .
U0E H262 C26 . .
U0E C27 C26 N6 .
U0E H271 C27 . .
U0E H272 C27 . .
U0E N6 C27 C28 .
U0E HN6 N6 . .
U0E C28 N6 N7 .
U0E N8 C28 HN81 .
U0E HN82 N8 . .
U0E HN81 N8 . .
U0E N7 C28 HN7 .
U0E HN7 N7 . .
U0E N4 C23 C22 .
U0E HN4 N4 . .
U0E C22 N4 C18 .
U0E O5 C22 . .
U0E C18 C22 N2 .
U0E H18 C18 . .
U0E C19 C18 C20 .
U0E H191 C19 . .
U0E H192 C19 . .
U0E C20 C19 C21 .
U0E H201 C20 . .
U0E H202 C20 . .
U0E C21 C20 N3 .
U0E O4 C21 . .
U0E N3 C21 HN31 .
U0E HN32 N3 . .
U0E HN31 N3 . .
U0E N2 C18 C17 .
U0E HN2 N2 . .
U0E C17 N2 C13 .
U0E O3 C17 . .
U0E C13 C17 C12 .
U0E H13 C13 . .
U0E C14 C13 C15 .
U0E H14 C14 . .
U0E C16 C14 H161 .
U0E H163 C16 . .
U0E H162 C16 . .
U0E H161 C16 . .
U0E C15 C14 H151 .
U0E H153 C15 . .
U0E H152 C15 . .
U0E H151 C15 . .
U0E C12 C13 C11 .
U0E H121 C12 . .
U0E H122 C12 . .
U0E C11 C12 C3 .
U0E H11 C11 . .
U0E O2 C11 HO2 .
U0E HO2 O2 . .
U0E C3 C11 C4 .
U0E H3 C3 . .
U0E N1 C3 C2 .
U0E HN1 N1 . .
U0E C2 N1 C1 .
U0E O1 C2 . .
U0E C1 C2 H11A .
U0E H13A C1 . .
U0E H12 C1 . .
U0E H11A C1 . .
U0E C4 C3 C5 .
U0E H41 C4 . .
U0E H42 C4 . .
U0E C5 C4 C10 .
U0E H5 C5 . .
U0E C10 C5 C9 .
U0E H101 C10 . .
U0E H102 C10 . .
U0E C9 C10 C8 .
U0E H91 C9 . .
U0E H92 C9 . .
U0E C8 C9 C7 .
U0E H81 C8 . .
U0E H82 C8 . .
U0E C7 C8 C6 .
U0E H71 C7 . .
U0E H72 C7 . .
U0E C6 C7 H61 .
U0E H62 C6 . .
U0E H61 C6 . END
U0E C5 C6 . 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
U0E C1 C2 single 1.500 0.020
U0E H11A C1 single 1.059 0.020
U0E H12 C1 single 1.059 0.020
U0E H13A C1 single 1.059 0.020
U0E C2 N1 single 1.330 0.020
U0E O1 C2 double 1.220 0.020
U0E C4 C3 single 1.524 0.020
U0E C3 C11 single 1.524 0.020
U0E N1 C3 single 1.450 0.020
U0E H3 C3 single 1.099 0.020
U0E C5 C4 single 1.524 0.020
U0E H41 C4 single 1.092 0.020
U0E H42 C4 single 1.092 0.020
U0E C5 C6 single 1.524 0.020
U0E C10 C5 single 1.524 0.020
U0E H5 C5 single 1.099 0.020
U0E C6 C7 single 1.524 0.020
U0E H61 C6 single 1.092 0.020
U0E H62 C6 single 1.092 0.020
U0E C7 C8 single 1.524 0.020
U0E H71 C7 single 1.092 0.020
U0E H72 C7 single 1.092 0.020
U0E C8 C9 single 1.524 0.020
U0E H81 C8 single 1.092 0.020
U0E H82 C8 single 1.092 0.020
U0E C9 C10 single 1.524 0.020
U0E H91 C9 single 1.092 0.020
U0E H92 C9 single 1.092 0.020
U0E H101 C10 single 1.092 0.020
U0E H102 C10 single 1.092 0.020
U0E C11 C12 single 1.524 0.020
U0E O2 C11 single 1.432 0.020
U0E H11 C11 single 1.099 0.020
U0E C12 C13 single 1.524 0.020
U0E H121 C12 single 1.092 0.020
U0E H122 C12 single 1.092 0.020
U0E C14 C13 single 1.524 0.020
U0E C13 C17 single 1.500 0.020
U0E H13 C13 single 1.099 0.020
U0E C15 C14 single 1.524 0.020
U0E C16 C14 single 1.524 0.020
U0E H14 C14 single 1.099 0.020
U0E H151 C15 single 1.059 0.020
U0E H152 C15 single 1.059 0.020
U0E H153 C15 single 1.059 0.020
U0E H161 C16 single 1.059 0.020
U0E H162 C16 single 1.059 0.020
U0E H163 C16 single 1.059 0.020
U0E C17 N2 single 1.330 0.020
U0E O3 C17 double 1.220 0.020
U0E C19 C18 single 1.524 0.020
U0E C18 C22 single 1.500 0.020
U0E N2 C18 single 1.450 0.020
U0E H18 C18 single 1.099 0.020
U0E C20 C19 single 1.524 0.020
U0E H191 C19 single 1.092 0.020
U0E H192 C19 single 1.092 0.020
U0E C21 C20 single 1.510 0.020
U0E H201 C20 single 1.092 0.020
U0E H202 C20 single 1.092 0.020
U0E N3 C21 single 1.332 0.020
U0E O4 C21 double 1.220 0.020
U0E C22 N4 single 1.330 0.020
U0E O5 C22 double 1.220 0.020
U0E C23 C24 single 1.500 0.020
U0E C25 C23 single 1.524 0.020
U0E N4 C23 single 1.450 0.020
U0E H23 C23 single 1.099 0.020
U0E N5 C24 single 1.332 0.020
U0E C24 O6 double 1.220 0.020
U0E C26 C25 single 1.524 0.020
U0E H251 C25 single 1.092 0.020
U0E H252 C25 single 1.092 0.020
U0E C27 C26 single 1.524 0.020
U0E H261 C26 single 1.092 0.020
U0E H262 C26 single 1.092 0.020
U0E N6 C27 single 1.450 0.020
U0E H271 C27 single 1.092 0.020
U0E H272 C27 single 1.092 0.020
U0E C28 N6 single 1.330 0.020
U0E N7 C28 double 1.260 0.020
U0E N8 C28 single 1.332 0.020
U0E HN1 N1 single 1.010 0.020
U0E HN2 N2 single 1.010 0.020
U0E HN31 N3 single 1.010 0.020
U0E HN32 N3 single 1.010 0.020
U0E HN4 N4 single 1.010 0.020
U0E HN51 N5 single 1.010 0.020
U0E HN52 N5 single 1.010 0.020
U0E HN6 N6 single 1.010 0.020
U0E HN7 N7 single 0.954 0.020
U0E HN81 N8 single 1.010 0.020
U0E HN82 N8 single 1.010 0.020
U0E HO2 O2 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
U0E O6 C24 N5 123.000 3.000
U0E O6 C24 C23 120.500 3.000
U0E N5 C24 C23 120.000 3.000
U0E C24 N5 HN52 120.000 3.000
U0E C24 N5 HN51 120.000 3.000
U0E HN52 N5 HN51 120.000 3.000
U0E C24 C23 H23 108.810 3.000
U0E C24 C23 C25 109.470 3.000
U0E C24 C23 N4 111.600 3.000
U0E H23 C23 C25 108.340 3.000
U0E H23 C23 N4 108.550 3.000
U0E C25 C23 N4 110.000 3.000
U0E C23 C25 H251 109.470 3.000
U0E C23 C25 H252 109.470 3.000
U0E C23 C25 C26 111.000 3.000
U0E H251 C25 H252 107.900 3.000
U0E H251 C25 C26 109.470 3.000
U0E H252 C25 C26 109.470 3.000
U0E C25 C26 H261 109.470 3.000
U0E C25 C26 H262 109.470 3.000
U0E C25 C26 C27 111.000 3.000
U0E H261 C26 H262 107.900 3.000
U0E H261 C26 C27 109.470 3.000
U0E H262 C26 C27 109.470 3.000
U0E C26 C27 H271 109.470 3.000
U0E C26 C27 H272 109.470 3.000
U0E C26 C27 N6 112.000 3.000
U0E H271 C27 H272 107.900 3.000
U0E H271 C27 N6 109.470 3.000
U0E H272 C27 N6 109.470 3.000
U0E C27 N6 HN6 118.500 3.000
U0E C27 N6 C28 121.500 3.000
U0E HN6 N6 C28 120.000 3.000
U0E N6 C28 N8 120.000 3.000
U0E N6 C28 N7 120.000 3.000
U0E N8 C28 N7 120.000 3.000
U0E C28 N8 HN82 120.000 3.000
U0E C28 N8 HN81 120.000 3.000
U0E HN82 N8 HN81 120.000 3.000
U0E C28 N7 HN7 120.000 3.000
U0E C23 N4 HN4 118.500 3.000
U0E C23 N4 C22 121.500 3.000
U0E HN4 N4 C22 120.000 3.000
U0E N4 C22 O5 123.000 3.000
U0E N4 C22 C18 116.500 3.000
U0E O5 C22 C18 120.500 3.000
U0E C22 C18 H18 108.810 3.000
U0E C22 C18 C19 109.470 3.000
U0E C22 C18 N2 111.600 3.000
U0E H18 C18 C19 108.340 3.000
U0E H18 C18 N2 108.550 3.000
U0E C19 C18 N2 110.000 3.000
U0E C18 C19 H191 109.470 3.000
U0E C18 C19 H192 109.470 3.000
U0E C18 C19 C20 111.000 3.000
U0E H191 C19 H192 107.900 3.000
U0E H191 C19 C20 109.470 3.000
U0E H192 C19 C20 109.470 3.000
U0E C19 C20 H201 109.470 3.000
U0E C19 C20 H202 109.470 3.000
U0E C19 C20 C21 109.470 3.000
U0E H201 C20 H202 107.900 3.000
U0E H201 C20 C21 109.470 3.000
U0E H202 C20 C21 109.470 3.000
U0E C20 C21 O4 120.500 3.000
U0E C20 C21 N3 116.500 3.000
U0E O4 C21 N3 123.000 3.000
U0E C21 N3 HN32 120.000 3.000
U0E C21 N3 HN31 120.000 3.000
U0E HN32 N3 HN31 120.000 3.000
U0E C18 N2 HN2 118.500 3.000
U0E C18 N2 C17 121.500 3.000
U0E HN2 N2 C17 120.000 3.000
U0E N2 C17 O3 123.000 3.000
U0E N2 C17 C13 116.500 3.000
U0E O3 C17 C13 120.500 3.000
U0E C17 C13 H13 108.810 3.000
U0E C17 C13 C14 109.470 3.000
U0E C17 C13 C12 109.470 3.000
U0E H13 C13 C14 108.340 3.000
U0E H13 C13 C12 108.340 3.000
U0E C14 C13 C12 111.000 3.000
U0E C13 C14 H14 108.340 3.000
U0E C13 C14 C16 111.000 3.000
U0E C13 C14 C15 111.000 3.000
U0E H14 C14 C16 108.340 3.000
U0E H14 C14 C15 108.340 3.000
U0E C16 C14 C15 111.000 3.000
U0E C14 C16 H163 109.470 3.000
U0E C14 C16 H162 109.470 3.000
U0E C14 C16 H161 109.470 3.000
U0E H163 C16 H162 109.470 3.000
U0E H163 C16 H161 109.470 3.000
U0E H162 C16 H161 109.470 3.000
U0E C14 C15 H153 109.470 3.000
U0E C14 C15 H152 109.470 3.000
U0E C14 C15 H151 109.470 3.000
U0E H153 C15 H152 109.470 3.000
U0E H153 C15 H151 109.470 3.000
U0E H152 C15 H151 109.470 3.000
U0E C13 C12 H121 109.470 3.000
U0E C13 C12 H122 109.470 3.000
U0E C13 C12 C11 111.000 3.000
U0E H121 C12 H122 107.900 3.000
U0E H121 C12 C11 109.470 3.000
U0E H122 C12 C11 109.470 3.000
U0E C12 C11 H11 108.340 3.000
U0E C12 C11 O2 109.470 3.000
U0E C12 C11 C3 111.000 3.000
U0E H11 C11 O2 109.470 3.000
U0E H11 C11 C3 108.340 3.000
U0E O2 C11 C3 109.470 3.000
U0E C11 O2 HO2 109.470 3.000
U0E C11 C3 H3 108.340 3.000
U0E C11 C3 N1 110.000 3.000
U0E C11 C3 C4 111.000 3.000
U0E H3 C3 N1 108.550 3.000
U0E H3 C3 C4 108.340 3.000
U0E N1 C3 C4 110.000 3.000
U0E C3 N1 HN1 118.500 3.000
U0E C3 N1 C2 121.500 3.000
U0E HN1 N1 C2 120.000 3.000
U0E N1 C2 O1 123.000 3.000
U0E N1 C2 C1 116.500 3.000
U0E O1 C2 C1 123.000 3.000
U0E C2 C1 H13A 109.470 3.000
U0E C2 C1 H12 109.470 3.000
U0E C2 C1 H11A 109.470 3.000
U0E H13A C1 H12 109.470 3.000
U0E H13A C1 H11A 109.470 3.000
U0E H12 C1 H11A 109.470 3.000
U0E C3 C4 H41 109.470 3.000
U0E C3 C4 H42 109.470 3.000
U0E C3 C4 C5 111.000 3.000
U0E H41 C4 H42 107.900 3.000
U0E H41 C4 C5 109.470 3.000
U0E H42 C4 C5 109.470 3.000
U0E C4 C5 H5 108.340 3.000
U0E C4 C5 C10 109.470 3.000
U0E C4 C5 C6 109.470 3.000
U0E H5 C5 C10 108.340 3.000
U0E H5 C5 C6 108.340 3.000
U0E C10 C5 C6 109.470 3.000
U0E C5 C10 H101 109.470 3.000
U0E C5 C10 H102 109.470 3.000
U0E C5 C10 C9 111.000 3.000
U0E H101 C10 H102 107.900 3.000
U0E H101 C10 C9 109.470 3.000
U0E H102 C10 C9 109.470 3.000
U0E C10 C9 H91 109.470 3.000
U0E C10 C9 H92 109.470 3.000
U0E C10 C9 C8 111.000 3.000
U0E H91 C9 H92 107.900 3.000
U0E H91 C9 C8 109.470 3.000
U0E H92 C9 C8 109.470 3.000
U0E C9 C8 H81 109.470 3.000
U0E C9 C8 H82 109.470 3.000
U0E C9 C8 C7 111.000 3.000
U0E H81 C8 H82 107.900 3.000
U0E H81 C8 C7 109.470 3.000
U0E H82 C8 C7 109.470 3.000
U0E C8 C7 H71 109.470 3.000
U0E C8 C7 H72 109.470 3.000
U0E C8 C7 C6 111.000 3.000
U0E H71 C7 H72 107.900 3.000
U0E H71 C7 C6 109.470 3.000
U0E H72 C7 C6 109.470 3.000
U0E C7 C6 H62 109.470 3.000
U0E C7 C6 H61 109.470 3.000
U0E C7 C6 C5 111.000 3.000
U0E H62 C6 H61 107.900 3.000
U0E H62 C6 C5 109.470 3.000
U0E H61 C6 C5 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
U0E CONST_1 O6 C24 N5 HN51 0.000 0.000 0
U0E var_1 O6 C24 C23 N4 149.992 20.000 3
U0E var_2 C24 C23 C25 C26 -179.969 20.000 3
U0E var_3 C23 C25 C26 C27 180.000 20.000 3
U0E var_4 C25 C26 C27 N6 179.999 20.000 3
U0E var_5 C26 C27 N6 C28 -179.978 20.000 3
U0E CONST_2 C27 N6 C28 N7 0.000 0.000 0
U0E CONST_3 N6 C28 N8 HN81 180.000 0.000 0
U0E CONST_4 N6 C28 N7 HN7 180.000 0.000 0
U0E var_6 C24 C23 N4 C22 -90.032 20.000 3
U0E CONST_5 C23 N4 C22 C18 180.000 0.000 0
U0E var_7 N4 C22 C18 N2 -179.973 20.000 3
U0E var_8 C22 C18 C19 C20 179.988 20.000 3
U0E var_9 C18 C19 C20 C21 -179.984 20.000 3
U0E var_10 C19 C20 C21 N3 179.956 20.000 3
U0E CONST_6 C20 C21 N3 HN31 180.000 0.000 0
U0E var_11 C22 C18 N2 C17 -149.978 20.000 3
U0E CONST_7 C18 N2 C17 C13 180.000 0.000 0
U0E var_12 N2 C17 C13 C12 151.219 20.000 3
U0E var_13 C17 C13 C14 C15 -56.601 20.000 3
U0E var_14 C13 C14 C16 H161 -63.950 20.000 3
U0E var_15 C13 C14 C15 H151 175.195 20.000 3
U0E var_16 C17 C13 C12 C11 -173.831 20.000 3
U0E var_17 C13 C12 C11 C3 173.352 20.000 3
U0E var_18 C12 C11 O2 HO2 -55.945 20.000 1
U0E var_19 C12 C11 C3 C4 179.484 20.000 3
U0E var_20 C11 C3 N1 C2 -97.358 20.000 3
U0E CONST_8 C3 N1 C2 C1 180.000 0.000 0
U0E var_21 N1 C2 C1 H11A 60.018 20.000 1
U0E var_22 C11 C3 C4 C5 179.960 20.000 3
U0E var_23 C3 C4 C5 C10 -60.001 20.000 3
U0E var_24 C4 C5 C6 C7 180.000 20.000 3
U0E var_25 C4 C5 C10 C9 180.000 20.000 3
U0E var_26 C5 C10 C9 C8 60.000 20.000 3
U0E var_27 C10 C9 C8 C7 -60.000 20.000 3
U0E var_28 C9 C8 C7 C6 60.000 20.000 3
U0E var_29 C8 C7 C6 C5 -60.000 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
U0E chir_01 C3 C4 C11 N1 negativ
U0E chir_02 C5 C4 C6 C10 negativ
U0E chir_03 C11 C3 C12 O2 positiv
U0E chir_04 C13 C12 C14 C17 negativ
U0E chir_05 C14 C13 C15 C16 negativ
U0E chir_06 C18 C19 C22 N2 negativ
U0E chir_07 C23 C24 C25 N4 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
U0E plan-1 C2 0.020
U0E plan-1 C1 0.020
U0E plan-1 N1 0.020
U0E plan-1 O1 0.020
U0E plan-1 HN1 0.020
U0E plan-2 C17 0.020
U0E plan-2 C13 0.020
U0E plan-2 N2 0.020
U0E plan-2 O3 0.020
U0E plan-2 HN2 0.020
U0E plan-3 C21 0.020
U0E plan-3 C20 0.020
U0E plan-3 N3 0.020
U0E plan-3 O4 0.020
U0E plan-3 HN32 0.020
U0E plan-3 HN31 0.020
U0E plan-4 C22 0.020
U0E plan-4 C18 0.020
U0E plan-4 N4 0.020
U0E plan-4 O5 0.020
U0E plan-4 HN4 0.020
U0E plan-5 C24 0.020
U0E plan-5 C23 0.020
U0E plan-5 N5 0.020
U0E plan-5 O6 0.020
U0E plan-5 HN52 0.020
U0E plan-5 HN51 0.020
U0E plan-6 C28 0.020
U0E plan-6 N6 0.020
U0E plan-6 N7 0.020
U0E plan-6 N8 0.020
U0E plan-6 HN7 0.020
U0E plan-6 HN6 0.020
U0E plan-6 HN82 0.020
U0E plan-6 HN81 0.020
U0E plan-7 N1 0.020
U0E plan-7 C2 0.020
U0E plan-7 C3 0.020
U0E plan-7 HN1 0.020
U0E plan-8 N2 0.020
U0E plan-8 C17 0.020
U0E plan-8 C18 0.020
U0E plan-8 HN2 0.020
U0E plan-9 N3 0.020
U0E plan-9 C21 0.020
U0E plan-9 HN31 0.020
U0E plan-9 HN32 0.020
U0E plan-10 N4 0.020
U0E plan-10 C22 0.020
U0E plan-10 C23 0.020
U0E plan-10 HN4 0.020
U0E plan-11 N5 0.020
U0E plan-11 C24 0.020
U0E plan-11 HN51 0.020
U0E plan-11 HN52 0.020
U0E plan-12 N6 0.020
U0E plan-12 C27 0.020
U0E plan-12 C28 0.020
U0E plan-12 HN6 0.020
U0E plan-13 N8 0.020
U0E plan-13 C28 0.020
U0E plan-13 HN81 0.020
U0E plan-13 HN82 0.020
# ------------------------------------------------------
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