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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
CMJ CMJ '(20S)-20-methyldotetracontane ' non-polymer 131 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMJ
#
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
CMJ C1 C CH3 0.000 0.000 0.000 0.000
CMJ H1 H H 0.000 0.856 -0.518 0.352
CMJ H1A H H 0.000 0.039 0.063 -1.058
CMJ H1B H H 0.000 -0.010 0.978 0.409
CMJ C2 C CH2 0.000 -1.265 -0.748 0.424
CMJ H2 H H 0.000 -1.302 -0.811 1.514
CMJ H2A H H 0.000 -1.251 -1.755 0.003
CMJ C3 C CH2 0.000 -2.496 0.002 -0.086
CMJ H3 H H 0.000 -2.458 0.066 -1.176
CMJ H3A H H 0.000 -2.509 1.010 0.336
CMJ C4 C CH2 0.000 -3.763 -0.747 0.338
CMJ H4 H H 0.000 -3.799 -0.810 1.428
CMJ H4A H H 0.000 -3.748 -1.754 -0.083
CMJ C5 C CH2 0.000 -4.994 0.004 -0.172
CMJ H5 H H 0.000 -4.955 0.067 -1.262
CMJ H5A H H 0.000 -5.006 1.011 0.250
CMJ C6 C CH2 0.000 -6.259 -0.744 0.252
CMJ H6 H H 0.000 -6.295 -0.808 1.342
CMJ H6A H H 0.000 -6.244 -1.751 -0.169
CMJ C7 C CH2 0.000 -7.491 0.006 -0.258
CMJ H7 H H 0.000 -7.453 0.070 -1.348
CMJ H7A H H 0.000 -7.504 1.013 0.164
CMJ C8 C CH2 0.000 -8.757 -0.743 0.166
CMJ H8 H H 0.000 -8.793 -0.806 1.256
CMJ H8A H H 0.000 -8.742 -1.750 -0.256
CMJ C9 C CH2 0.000 -9.988 0.008 -0.344
CMJ H9 H H 0.000 -9.949 0.071 -1.434
CMJ H9A H H 0.000 -10.000 1.015 0.078
CMJ C10 C CH2 0.000 -11.253 -0.740 0.080
CMJ H10 H H 0.000 -11.289 -0.804 1.170
CMJ H10A H H 0.000 -11.238 -1.748 -0.341
CMJ C11 C CH2 0.000 -12.485 0.010 -0.430
CMJ H11 H H 0.000 -12.447 0.074 -1.520
CMJ H11A H H 0.000 -12.498 1.017 -0.008
CMJ C12 C CH2 0.000 -13.750 -0.739 -0.006
CMJ H12 H H 0.000 -13.787 -0.803 1.084
CMJ H12A H H 0.000 -13.736 -1.746 -0.428
CMJ C13 C CH2 0.000 -14.982 0.012 -0.516
CMJ H13 H H 0.000 -14.943 0.075 -1.606
CMJ H13A H H 0.000 -14.994 1.019 -0.095
CMJ C14 C CH2 0.000 -16.247 -0.737 -0.092
CMJ H14 H H 0.000 -16.283 -0.800 0.998
CMJ H14A H H 0.000 -16.232 -1.744 -0.513
CMJ C15 C CH2 0.000 -17.479 0.014 -0.602
CMJ H15 H H 0.000 -17.441 0.078 -1.692
CMJ H15A H H 0.000 -17.492 1.021 -0.180
CMJ C16 C CH2 0.000 -18.744 -0.735 -0.178
CMJ H16 H H 0.000 -18.781 -0.799 0.912
CMJ H16A H H 0.000 -18.730 -1.742 -0.600
CMJ C17 C CH2 0.000 -19.976 0.015 -0.688
CMJ H17 H H 0.000 -19.937 0.079 -1.778
CMJ H17A H H 0.000 -19.988 1.023 -0.267
CMJ C18 C CH2 0.000 -21.241 -0.733 -0.264
CMJ H18 H H 0.000 -21.277 -0.796 0.826
CMJ H18A H H 0.000 -21.226 -1.740 -0.685
CMJ C19 C CH2 0.000 -22.473 0.018 -0.774
CMJ H19 H H 0.000 -22.435 0.081 -1.864
CMJ H19A H H 0.000 -22.486 1.025 -0.352
CMJ C20 C CH1 0.000 -23.738 -0.731 -0.350
CMJ H20 H H 0.000 -23.732 -0.873 0.740
CMJ C21 C CH3 0.000 -23.779 -2.095 -1.042
CMJ H21B H H 0.000 -24.655 -2.614 -0.750
CMJ H21A H H 0.000 -23.785 -1.959 -2.093
CMJ H21 H H 0.000 -22.927 -2.659 -0.765
CMJ C22 C CH2 0.000 -24.970 0.082 -0.751
CMJ H22 H H 0.000 -25.023 0.148 -1.840
CMJ H22A H H 0.000 -24.896 1.087 -0.330
CMJ C23 C CH2 0.000 -26.230 -0.604 -0.218
CMJ H23 H H 0.000 -26.175 -0.670 0.871
CMJ H23A H H 0.000 -26.303 -1.609 -0.639
CMJ C24 C CH2 0.000 -27.462 0.210 -0.619
CMJ H24 H H 0.000 -27.515 0.276 -1.708
CMJ H24A H H 0.000 -27.387 1.214 -0.198
CMJ C25 C CH2 0.000 -28.722 -0.477 -0.086
CMJ H25 H H 0.000 -28.667 -0.543 1.003
CMJ H25A H H 0.000 -28.795 -1.482 -0.507
CMJ C26 C CH2 0.000 -29.954 0.337 -0.487
CMJ H26 H H 0.000 -30.007 0.403 -1.576
CMJ H26A H H 0.000 -29.879 1.342 -0.066
CMJ C27 C CH2 0.000 -31.214 -0.349 0.046
CMJ H27 H H 0.000 -31.158 -0.416 1.135
CMJ H27A H H 0.000 -31.286 -1.354 -0.375
CMJ C28 C CH2 0.000 -32.445 0.463 -0.354
CMJ H28 H H 0.000 -32.498 0.530 -1.443
CMJ H28A H H 0.000 -32.370 1.468 0.067
CMJ C29 C CH2 0.000 -33.705 -0.222 0.178
CMJ H29 H H 0.000 -33.650 -0.289 1.266
CMJ H29A H H 0.000 -33.778 -1.227 -0.244
CMJ C30 C CH2 0.000 -34.937 0.591 -0.223
CMJ H30 H H 0.000 -34.990 0.656 -1.311
CMJ H30A H H 0.000 -34.862 1.595 0.198
CMJ C31 C CH2 0.000 -36.197 -0.095 0.311
CMJ H31 H H 0.000 -36.141 -0.160 1.400
CMJ H31A H H 0.000 -36.269 -1.100 -0.110
CMJ C32 C CH2 0.000 -37.429 0.718 -0.091
CMJ H32 H H 0.000 -37.482 0.784 -1.179
CMJ H32A H H 0.000 -37.354 1.723 0.330
CMJ C33 C CH2 0.000 -38.689 0.032 0.443
CMJ H33 H H 0.000 -38.634 -0.034 1.531
CMJ H33A H H 0.000 -38.762 -0.973 0.022
CMJ C34 C CH2 0.000 -39.921 0.845 0.041
CMJ H34 H H 0.000 -39.974 0.911 -1.047
CMJ H34A H H 0.000 -39.846 1.850 0.462
CMJ C35 C CH2 0.000 -41.181 0.159 0.575
CMJ H35 H H 0.000 -41.125 0.093 1.663
CMJ H35A H H 0.000 -41.253 -0.846 0.154
CMJ C36 C CH2 0.000 -42.412 0.973 0.173
CMJ H36 H H 0.000 -42.466 1.039 -0.915
CMJ H36A H H 0.000 -42.338 1.977 0.594
CMJ C37 C CH2 0.000 -43.672 0.286 0.707
CMJ H37 H H 0.000 -43.617 0.220 1.795
CMJ H37A H H 0.000 -43.745 -0.719 0.286
CMJ C38 C CH2 0.000 -44.904 1.100 0.305
CMJ H38 H H 0.000 -44.957 1.166 -0.783
CMJ H38A H H 0.000 -44.829 2.105 0.726
CMJ C39 C CH2 0.000 -46.164 0.414 0.839
CMJ H39 H H 0.000 -46.109 0.347 1.927
CMJ H39A H H 0.000 -46.237 -0.591 0.418
CMJ C40 C CH2 0.000 -47.396 1.227 0.437
CMJ H40 H H 0.000 -47.449 1.293 -0.651
CMJ H40A H H 0.000 -47.321 2.232 0.858
CMJ C41 C CH2 0.000 -48.656 0.541 0.971
CMJ H41 H H 0.000 -48.601 0.475 2.059
CMJ H41A H H 0.000 -48.728 -0.464 0.549
CMJ C42 C CH2 0.000 -49.888 1.354 0.569
CMJ H42 H H 0.000 -49.941 1.420 -0.519
CMJ H42A H H 0.000 -49.813 2.359 0.990
CMJ C43 C CH3 0.000 -51.147 0.668 1.103
CMJ H43B H H 0.000 -52.004 1.229 0.827
CMJ H43A H H 0.000 -51.222 -0.308 0.695
CMJ H43 H H 0.000 -51.098 0.603 2.160
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
CMJ C1 n/a C2 START
CMJ H1 C1 . .
CMJ H1A C1 . .
CMJ H1B C1 . .
CMJ C2 C1 C3 .
CMJ H2 C2 . .
CMJ H2A C2 . .
CMJ C3 C2 C4 .
CMJ H3 C3 . .
CMJ H3A C3 . .
CMJ C4 C3 C5 .
CMJ H4 C4 . .
CMJ H4A C4 . .
CMJ C5 C4 C6 .
CMJ H5 C5 . .
CMJ H5A C5 . .
CMJ C6 C5 C7 .
CMJ H6 C6 . .
CMJ H6A C6 . .
CMJ C7 C6 C8 .
CMJ H7 C7 . .
CMJ H7A C7 . .
CMJ C8 C7 C9 .
CMJ H8 C8 . .
CMJ H8A C8 . .
CMJ C9 C8 C10 .
CMJ H9 C9 . .
CMJ H9A C9 . .
CMJ C10 C9 C11 .
CMJ H10 C10 . .
CMJ H10A C10 . .
CMJ C11 C10 C12 .
CMJ H11 C11 . .
CMJ H11A C11 . .
CMJ C12 C11 C13 .
CMJ H12 C12 . .
CMJ H12A C12 . .
CMJ C13 C12 C14 .
CMJ H13 C13 . .
CMJ H13A C13 . .
CMJ C14 C13 C15 .
CMJ H14 C14 . .
CMJ H14A C14 . .
CMJ C15 C14 C16 .
CMJ H15 C15 . .
CMJ H15A C15 . .
CMJ C16 C15 C17 .
CMJ H16 C16 . .
CMJ H16A C16 . .
CMJ C17 C16 C18 .
CMJ H17 C17 . .
CMJ H17A C17 . .
CMJ C18 C17 C19 .
CMJ H18 C18 . .
CMJ H18A C18 . .
CMJ C19 C18 C20 .
CMJ H19 C19 . .
CMJ H19A C19 . .
CMJ C20 C19 C22 .
CMJ H20 C20 . .
CMJ C21 C20 H21 .
CMJ H21B C21 . .
CMJ H21A C21 . .
CMJ H21 C21 . .
CMJ C22 C20 C23 .
CMJ H22 C22 . .
CMJ H22A C22 . .
CMJ C23 C22 C24 .
CMJ H23 C23 . .
CMJ H23A C23 . .
CMJ C24 C23 C25 .
CMJ H24 C24 . .
CMJ H24A C24 . .
CMJ C25 C24 C26 .
CMJ H25 C25 . .
CMJ H25A C25 . .
CMJ C26 C25 C27 .
CMJ H26 C26 . .
CMJ H26A C26 . .
CMJ C27 C26 C28 .
CMJ H27 C27 . .
CMJ H27A C27 . .
CMJ C28 C27 C29 .
CMJ H28 C28 . .
CMJ H28A C28 . .
CMJ C29 C28 C30 .
CMJ H29 C29 . .
CMJ H29A C29 . .
CMJ C30 C29 C31 .
CMJ H30 C30 . .
CMJ H30A C30 . .
CMJ C31 C30 C32 .
CMJ H31 C31 . .
CMJ H31A C31 . .
CMJ C32 C31 C33 .
CMJ H32 C32 . .
CMJ H32A C32 . .
CMJ C33 C32 C34 .
CMJ H33 C33 . .
CMJ H33A C33 . .
CMJ C34 C33 C35 .
CMJ H34 C34 . .
CMJ H34A C34 . .
CMJ C35 C34 C36 .
CMJ H35 C35 . .
CMJ H35A C35 . .
CMJ C36 C35 C37 .
CMJ H36 C36 . .
CMJ H36A C36 . .
CMJ C37 C36 C38 .
CMJ H37 C37 . .
CMJ H37A C37 . .
CMJ C38 C37 C39 .
CMJ H38 C38 . .
CMJ H38A C38 . .
CMJ C39 C38 C40 .
CMJ H39 C39 . .
CMJ H39A C39 . .
CMJ C40 C39 C41 .
CMJ H40 C40 . .
CMJ H40A C40 . .
CMJ C41 C40 C42 .
CMJ H41 C41 . .
CMJ H41A C41 . .
CMJ C42 C41 C43 .
CMJ H42 C42 . .
CMJ H42A C42 . .
CMJ C43 C42 H43 .
CMJ H43B C43 . .
CMJ H43A C43 . .
CMJ H43 C43 . 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
CMJ C3 C2 single 1.524 0.020
CMJ C2 C1 single 1.513 0.020
CMJ C5 C4 single 1.524 0.020
CMJ C4 C3 single 1.524 0.020
CMJ C6 C5 single 1.524 0.020
CMJ C7 C6 single 1.524 0.020
CMJ C43 C42 single 1.513 0.020
CMJ C42 C41 single 1.524 0.020
CMJ C41 C40 single 1.524 0.020
CMJ C40 C39 single 1.524 0.020
CMJ C39 C38 single 1.524 0.020
CMJ C38 C37 single 1.524 0.020
CMJ C37 C36 single 1.524 0.020
CMJ C36 C35 single 1.524 0.020
CMJ C35 C34 single 1.524 0.020
CMJ C34 C33 single 1.524 0.020
CMJ C33 C32 single 1.524 0.020
CMJ C32 C31 single 1.524 0.020
CMJ C31 C30 single 1.524 0.020
CMJ C30 C29 single 1.524 0.020
CMJ C29 C28 single 1.524 0.020
CMJ C28 C27 single 1.524 0.020
CMJ C27 C26 single 1.524 0.020
CMJ C26 C25 single 1.524 0.020
CMJ C25 C24 single 1.524 0.020
CMJ C24 C23 single 1.524 0.020
CMJ C23 C22 single 1.524 0.020
CMJ C22 C20 single 1.524 0.020
CMJ C21 C20 single 1.524 0.020
CMJ C20 C19 single 1.524 0.020
CMJ C19 C18 single 1.524 0.020
CMJ C18 C17 single 1.524 0.020
CMJ C17 C16 single 1.524 0.020
CMJ C16 C15 single 1.524 0.020
CMJ C15 C14 single 1.524 0.020
CMJ C14 C13 single 1.524 0.020
CMJ C13 C12 single 1.524 0.020
CMJ C12 C11 single 1.524 0.020
CMJ C11 C10 single 1.524 0.020
CMJ C10 C9 single 1.524 0.020
CMJ C9 C8 single 1.524 0.020
CMJ C8 C7 single 1.524 0.020
CMJ H2 C2 single 1.092 0.020
CMJ H2A C2 single 1.092 0.020
CMJ H4 C4 single 1.092 0.020
CMJ H4A C4 single 1.092 0.020
CMJ H5 C5 single 1.092 0.020
CMJ H5A C5 single 1.092 0.020
CMJ H6 C6 single 1.092 0.020
CMJ H6A C6 single 1.092 0.020
CMJ H43 C43 single 1.059 0.020
CMJ H43A C43 single 1.059 0.020
CMJ H43B C43 single 1.059 0.020
CMJ H42 C42 single 1.092 0.020
CMJ H42A C42 single 1.092 0.020
CMJ H41 C41 single 1.092 0.020
CMJ H41A C41 single 1.092 0.020
CMJ H40 C40 single 1.092 0.020
CMJ H40A C40 single 1.092 0.020
CMJ H39 C39 single 1.092 0.020
CMJ H39A C39 single 1.092 0.020
CMJ H38 C38 single 1.092 0.020
CMJ H38A C38 single 1.092 0.020
CMJ H37 C37 single 1.092 0.020
CMJ H37A C37 single 1.092 0.020
CMJ H36 C36 single 1.092 0.020
CMJ H36A C36 single 1.092 0.020
CMJ H35 C35 single 1.092 0.020
CMJ H35A C35 single 1.092 0.020
CMJ H34 C34 single 1.092 0.020
CMJ H34A C34 single 1.092 0.020
CMJ H33 C33 single 1.092 0.020
CMJ H33A C33 single 1.092 0.020
CMJ H32 C32 single 1.092 0.020
CMJ H32A C32 single 1.092 0.020
CMJ H31 C31 single 1.092 0.020
CMJ H31A C31 single 1.092 0.020
CMJ H30 C30 single 1.092 0.020
CMJ H30A C30 single 1.092 0.020
CMJ H29 C29 single 1.092 0.020
CMJ H29A C29 single 1.092 0.020
CMJ H28 C28 single 1.092 0.020
CMJ H28A C28 single 1.092 0.020
CMJ H27 C27 single 1.092 0.020
CMJ H27A C27 single 1.092 0.020
CMJ H26 C26 single 1.092 0.020
CMJ H26A C26 single 1.092 0.020
CMJ H25 C25 single 1.092 0.020
CMJ H25A C25 single 1.092 0.020
CMJ H24 C24 single 1.092 0.020
CMJ H24A C24 single 1.092 0.020
CMJ H23 C23 single 1.092 0.020
CMJ H23A C23 single 1.092 0.020
CMJ H22 C22 single 1.092 0.020
CMJ H22A C22 single 1.092 0.020
CMJ H20 C20 single 1.099 0.020
CMJ H21 C21 single 1.059 0.020
CMJ H21A C21 single 1.059 0.020
CMJ H21B C21 single 1.059 0.020
CMJ H19 C19 single 1.092 0.020
CMJ H19A C19 single 1.092 0.020
CMJ H18 C18 single 1.092 0.020
CMJ H18A C18 single 1.092 0.020
CMJ H17 C17 single 1.092 0.020
CMJ H17A C17 single 1.092 0.020
CMJ H16 C16 single 1.092 0.020
CMJ H16A C16 single 1.092 0.020
CMJ H15 C15 single 1.092 0.020
CMJ H15A C15 single 1.092 0.020
CMJ H14 C14 single 1.092 0.020
CMJ H14A C14 single 1.092 0.020
CMJ H13 C13 single 1.092 0.020
CMJ H13A C13 single 1.092 0.020
CMJ H12 C12 single 1.092 0.020
CMJ H12A C12 single 1.092 0.020
CMJ H11 C11 single 1.092 0.020
CMJ H11A C11 single 1.092 0.020
CMJ H10 C10 single 1.092 0.020
CMJ H10A C10 single 1.092 0.020
CMJ H9 C9 single 1.092 0.020
CMJ H9A C9 single 1.092 0.020
CMJ H8 C8 single 1.092 0.020
CMJ H8A C8 single 1.092 0.020
CMJ H7 C7 single 1.092 0.020
CMJ H7A C7 single 1.092 0.020
CMJ H3 C3 single 1.092 0.020
CMJ H3A C3 single 1.092 0.020
CMJ H1 C1 single 1.059 0.020
CMJ H1A C1 single 1.059 0.020
CMJ H1B C1 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
CMJ H1 C1 H1A 109.470 3.000
CMJ H1 C1 H1B 109.470 3.000
CMJ H1A C1 H1B 109.470 3.000
CMJ H1 C1 C2 109.470 3.000
CMJ H1A C1 C2 109.470 3.000
CMJ H1B C1 C2 109.470 3.000
CMJ C1 C2 H2 109.470 3.000
CMJ C1 C2 H2A 109.470 3.000
CMJ C1 C2 C3 111.000 3.000
CMJ H2 C2 H2A 107.900 3.000
CMJ H2 C2 C3 109.470 3.000
CMJ H2A C2 C3 109.470 3.000
CMJ C2 C3 H3 109.470 3.000
CMJ C2 C3 H3A 109.470 3.000
CMJ C2 C3 C4 111.000 3.000
CMJ H3 C3 H3A 107.900 3.000
CMJ H3 C3 C4 109.470 3.000
CMJ H3A C3 C4 109.470 3.000
CMJ C3 C4 H4 109.470 3.000
CMJ C3 C4 H4A 109.470 3.000
CMJ C3 C4 C5 111.000 3.000
CMJ H4 C4 H4A 107.900 3.000
CMJ H4 C4 C5 109.470 3.000
CMJ H4A C4 C5 109.470 3.000
CMJ C4 C5 H5 109.470 3.000
CMJ C4 C5 H5A 109.470 3.000
CMJ C4 C5 C6 111.000 3.000
CMJ H5 C5 H5A 107.900 3.000
CMJ H5 C5 C6 109.470 3.000
CMJ H5A C5 C6 109.470 3.000
CMJ C5 C6 H6 109.470 3.000
CMJ C5 C6 H6A 109.470 3.000
CMJ C5 C6 C7 111.000 3.000
CMJ H6 C6 H6A 107.900 3.000
CMJ H6 C6 C7 109.470 3.000
CMJ H6A C6 C7 109.470 3.000
CMJ C6 C7 H7 109.470 3.000
CMJ C6 C7 H7A 109.470 3.000
CMJ C6 C7 C8 111.000 3.000
CMJ H7 C7 H7A 107.900 3.000
CMJ H7 C7 C8 109.470 3.000
CMJ H7A C7 C8 109.470 3.000
CMJ C7 C8 H8 109.470 3.000
CMJ C7 C8 H8A 109.470 3.000
CMJ C7 C8 C9 111.000 3.000
CMJ H8 C8 H8A 107.900 3.000
CMJ H8 C8 C9 109.470 3.000
CMJ H8A C8 C9 109.470 3.000
CMJ C8 C9 H9 109.470 3.000
CMJ C8 C9 H9A 109.470 3.000
CMJ C8 C9 C10 111.000 3.000
CMJ H9 C9 H9A 107.900 3.000
CMJ H9 C9 C10 109.470 3.000
CMJ H9A C9 C10 109.470 3.000
CMJ C9 C10 H10 109.470 3.000
CMJ C9 C10 H10A 109.470 3.000
CMJ C9 C10 C11 111.000 3.000
CMJ H10 C10 H10A 107.900 3.000
CMJ H10 C10 C11 109.470 3.000
CMJ H10A C10 C11 109.470 3.000
CMJ C10 C11 H11 109.470 3.000
CMJ C10 C11 H11A 109.470 3.000
CMJ C10 C11 C12 111.000 3.000
CMJ H11 C11 H11A 107.900 3.000
CMJ H11 C11 C12 109.470 3.000
CMJ H11A C11 C12 109.470 3.000
CMJ C11 C12 H12 109.470 3.000
CMJ C11 C12 H12A 109.470 3.000
CMJ C11 C12 C13 111.000 3.000
CMJ H12 C12 H12A 107.900 3.000
CMJ H12 C12 C13 109.470 3.000
CMJ H12A C12 C13 109.470 3.000
CMJ C12 C13 H13 109.470 3.000
CMJ C12 C13 H13A 109.470 3.000
CMJ C12 C13 C14 111.000 3.000
CMJ H13 C13 H13A 107.900 3.000
CMJ H13 C13 C14 109.470 3.000
CMJ H13A C13 C14 109.470 3.000
CMJ C13 C14 H14 109.470 3.000
CMJ C13 C14 H14A 109.470 3.000
CMJ C13 C14 C15 111.000 3.000
CMJ H14 C14 H14A 107.900 3.000
CMJ H14 C14 C15 109.470 3.000
CMJ H14A C14 C15 109.470 3.000
CMJ C14 C15 H15 109.470 3.000
CMJ C14 C15 H15A 109.470 3.000
CMJ C14 C15 C16 111.000 3.000
CMJ H15 C15 H15A 107.900 3.000
CMJ H15 C15 C16 109.470 3.000
CMJ H15A C15 C16 109.470 3.000
CMJ C15 C16 H16 109.470 3.000
CMJ C15 C16 H16A 109.470 3.000
CMJ C15 C16 C17 111.000 3.000
CMJ H16 C16 H16A 107.900 3.000
CMJ H16 C16 C17 109.470 3.000
CMJ H16A C16 C17 109.470 3.000
CMJ C16 C17 H17 109.470 3.000
CMJ C16 C17 H17A 109.470 3.000
CMJ C16 C17 C18 111.000 3.000
CMJ H17 C17 H17A 107.900 3.000
CMJ H17 C17 C18 109.470 3.000
CMJ H17A C17 C18 109.470 3.000
CMJ C17 C18 H18 109.470 3.000
CMJ C17 C18 H18A 109.470 3.000
CMJ C17 C18 C19 111.000 3.000
CMJ H18 C18 H18A 107.900 3.000
CMJ H18 C18 C19 109.470 3.000
CMJ H18A C18 C19 109.470 3.000
CMJ C18 C19 H19 109.470 3.000
CMJ C18 C19 H19A 109.470 3.000
CMJ C18 C19 C20 111.000 3.000
CMJ H19 C19 H19A 107.900 3.000
CMJ H19 C19 C20 109.470 3.000
CMJ H19A C19 C20 109.470 3.000
CMJ C19 C20 H20 108.340 3.000
CMJ C19 C20 C21 111.000 3.000
CMJ C19 C20 C22 109.470 3.000
CMJ H20 C20 C21 108.340 3.000
CMJ H20 C20 C22 108.340 3.000
CMJ C21 C20 C22 111.000 3.000
CMJ C20 C21 H21B 109.470 3.000
CMJ C20 C21 H21A 109.470 3.000
CMJ C20 C21 H21 109.470 3.000
CMJ H21B C21 H21A 109.470 3.000
CMJ H21B C21 H21 109.470 3.000
CMJ H21A C21 H21 109.470 3.000
CMJ C20 C22 H22 109.470 3.000
CMJ C20 C22 H22A 109.470 3.000
CMJ C20 C22 C23 111.000 3.000
CMJ H22 C22 H22A 107.900 3.000
CMJ H22 C22 C23 109.470 3.000
CMJ H22A C22 C23 109.470 3.000
CMJ C22 C23 H23 109.470 3.000
CMJ C22 C23 H23A 109.470 3.000
CMJ C22 C23 C24 111.000 3.000
CMJ H23 C23 H23A 107.900 3.000
CMJ H23 C23 C24 109.470 3.000
CMJ H23A C23 C24 109.470 3.000
CMJ C23 C24 H24 109.470 3.000
CMJ C23 C24 H24A 109.470 3.000
CMJ C23 C24 C25 111.000 3.000
CMJ H24 C24 H24A 107.900 3.000
CMJ H24 C24 C25 109.470 3.000
CMJ H24A C24 C25 109.470 3.000
CMJ C24 C25 H25 109.470 3.000
CMJ C24 C25 H25A 109.470 3.000
CMJ C24 C25 C26 111.000 3.000
CMJ H25 C25 H25A 107.900 3.000
CMJ H25 C25 C26 109.470 3.000
CMJ H25A C25 C26 109.470 3.000
CMJ C25 C26 H26 109.470 3.000
CMJ C25 C26 H26A 109.470 3.000
CMJ C25 C26 C27 111.000 3.000
CMJ H26 C26 H26A 107.900 3.000
CMJ H26 C26 C27 109.470 3.000
CMJ H26A C26 C27 109.470 3.000
CMJ C26 C27 H27 109.470 3.000
CMJ C26 C27 H27A 109.470 3.000
CMJ C26 C27 C28 111.000 3.000
CMJ H27 C27 H27A 107.900 3.000
CMJ H27 C27 C28 109.470 3.000
CMJ H27A C27 C28 109.470 3.000
CMJ C27 C28 H28 109.470 3.000
CMJ C27 C28 H28A 109.470 3.000
CMJ C27 C28 C29 111.000 3.000
CMJ H28 C28 H28A 107.900 3.000
CMJ H28 C28 C29 109.470 3.000
CMJ H28A C28 C29 109.470 3.000
CMJ C28 C29 H29 109.470 3.000
CMJ C28 C29 H29A 109.470 3.000
CMJ C28 C29 C30 111.000 3.000
CMJ H29 C29 H29A 107.900 3.000
CMJ H29 C29 C30 109.470 3.000
CMJ H29A C29 C30 109.470 3.000
CMJ C29 C30 H30 109.470 3.000
CMJ C29 C30 H30A 109.470 3.000
CMJ C29 C30 C31 111.000 3.000
CMJ H30 C30 H30A 107.900 3.000
CMJ H30 C30 C31 109.470 3.000
CMJ H30A C30 C31 109.470 3.000
CMJ C30 C31 H31 109.470 3.000
CMJ C30 C31 H31A 109.470 3.000
CMJ C30 C31 C32 111.000 3.000
CMJ H31 C31 H31A 107.900 3.000
CMJ H31 C31 C32 109.470 3.000
CMJ H31A C31 C32 109.470 3.000
CMJ C31 C32 H32 109.470 3.000
CMJ C31 C32 H32A 109.470 3.000
CMJ C31 C32 C33 111.000 3.000
CMJ H32 C32 H32A 107.900 3.000
CMJ H32 C32 C33 109.470 3.000
CMJ H32A C32 C33 109.470 3.000
CMJ C32 C33 H33 109.470 3.000
CMJ C32 C33 H33A 109.470 3.000
CMJ C32 C33 C34 111.000 3.000
CMJ H33 C33 H33A 107.900 3.000
CMJ H33 C33 C34 109.470 3.000
CMJ H33A C33 C34 109.470 3.000
CMJ C33 C34 H34 109.470 3.000
CMJ C33 C34 H34A 109.470 3.000
CMJ C33 C34 C35 111.000 3.000
CMJ H34 C34 H34A 107.900 3.000
CMJ H34 C34 C35 109.470 3.000
CMJ H34A C34 C35 109.470 3.000
CMJ C34 C35 H35 109.470 3.000
CMJ C34 C35 H35A 109.470 3.000
CMJ C34 C35 C36 111.000 3.000
CMJ H35 C35 H35A 107.900 3.000
CMJ H35 C35 C36 109.470 3.000
CMJ H35A C35 C36 109.470 3.000
CMJ C35 C36 H36 109.470 3.000
CMJ C35 C36 H36A 109.470 3.000
CMJ C35 C36 C37 111.000 3.000
CMJ H36 C36 H36A 107.900 3.000
CMJ H36 C36 C37 109.470 3.000
CMJ H36A C36 C37 109.470 3.000
CMJ C36 C37 H37 109.470 3.000
CMJ C36 C37 H37A 109.470 3.000
CMJ C36 C37 C38 111.000 3.000
CMJ H37 C37 H37A 107.900 3.000
CMJ H37 C37 C38 109.470 3.000
CMJ H37A C37 C38 109.470 3.000
CMJ C37 C38 H38 109.470 3.000
CMJ C37 C38 H38A 109.470 3.000
CMJ C37 C38 C39 111.000 3.000
CMJ H38 C38 H38A 107.900 3.000
CMJ H38 C38 C39 109.470 3.000
CMJ H38A C38 C39 109.470 3.000
CMJ C38 C39 H39 109.470 3.000
CMJ C38 C39 H39A 109.470 3.000
CMJ C38 C39 C40 111.000 3.000
CMJ H39 C39 H39A 107.900 3.000
CMJ H39 C39 C40 109.470 3.000
CMJ H39A C39 C40 109.470 3.000
CMJ C39 C40 H40 109.470 3.000
CMJ C39 C40 H40A 109.470 3.000
CMJ C39 C40 C41 111.000 3.000
CMJ H40 C40 H40A 107.900 3.000
CMJ H40 C40 C41 109.470 3.000
CMJ H40A C40 C41 109.470 3.000
CMJ C40 C41 H41 109.470 3.000
CMJ C40 C41 H41A 109.470 3.000
CMJ C40 C41 C42 111.000 3.000
CMJ H41 C41 H41A 107.900 3.000
CMJ H41 C41 C42 109.470 3.000
CMJ H41A C41 C42 109.470 3.000
CMJ C41 C42 H42 109.470 3.000
CMJ C41 C42 H42A 109.470 3.000
CMJ C41 C42 C43 111.000 3.000
CMJ H42 C42 H42A 107.900 3.000
CMJ H42 C42 C43 109.470 3.000
CMJ H42A C42 C43 109.470 3.000
CMJ C42 C43 H43B 109.470 3.000
CMJ C42 C43 H43A 109.470 3.000
CMJ C42 C43 H43 109.470 3.000
CMJ H43B C43 H43A 109.470 3.000
CMJ H43B C43 H43 109.470 3.000
CMJ H43A C43 H43 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
CMJ var_1 H1B C1 C2 C3 60.038 20.000 3
CMJ var_2 C1 C2 C3 C4 179.981 20.000 3
CMJ var_3 C2 C3 C4 C5 180.000 20.000 3
CMJ var_4 C3 C4 C5 C6 -179.981 20.000 3
CMJ var_5 C4 C5 C6 C7 179.998 20.000 3
CMJ var_6 C5 C6 C7 C8 179.979 20.000 3
CMJ var_7 C6 C7 C8 C9 -179.998 20.000 3
CMJ var_8 C7 C8 C9 C10 -179.979 20.000 3
CMJ var_9 C8 C9 C10 C11 179.998 20.000 3
CMJ var_10 C9 C10 C11 C12 179.979 20.000 3
CMJ var_11 C10 C11 C12 C13 -179.998 20.000 3
CMJ var_12 C11 C12 C13 C14 -179.979 20.000 3
CMJ var_13 C12 C13 C14 C15 179.998 20.000 3
CMJ var_14 C13 C14 C15 C16 179.979 20.000 3
CMJ var_15 C14 C15 C16 C17 -179.998 20.000 3
CMJ var_16 C15 C16 C17 C18 -179.979 20.000 3
CMJ var_17 C16 C17 C18 C19 179.998 20.000 3
CMJ var_18 C17 C18 C19 C20 179.979 20.000 3
CMJ var_19 C18 C19 C20 C22 174.998 20.000 3
CMJ var_20 C19 C20 C21 H21 60.047 20.000 3
CMJ var_21 C19 C20 C22 C23 -175.000 20.000 3
CMJ var_22 C20 C22 C23 C24 180.000 20.000 3
CMJ var_23 C22 C23 C24 C25 180.000 20.000 3
CMJ var_24 C23 C24 C25 C26 180.000 20.000 3
CMJ var_25 C24 C25 C26 C27 180.000 20.000 3
CMJ var_26 C25 C26 C27 C28 179.987 20.000 3
CMJ var_27 C26 C27 C28 C29 179.987 20.000 3
CMJ var_28 C27 C28 C29 C30 180.000 20.000 3
CMJ var_29 C28 C29 C30 C31 -179.966 20.000 3
CMJ var_30 C29 C30 C31 C32 -179.966 20.000 3
CMJ var_31 C30 C31 C32 C33 179.979 20.000 3
CMJ var_32 C31 C32 C33 C34 179.979 20.000 3
CMJ var_33 C32 C33 C34 C35 180.000 20.000 3
CMJ var_34 C33 C34 C35 C36 180.000 20.000 3
CMJ var_35 C34 C35 C36 C37 180.000 20.000 3
CMJ var_36 C35 C36 C37 C38 180.000 20.000 3
CMJ var_37 C36 C37 C38 C39 180.000 20.000 3
CMJ var_38 C37 C38 C39 C40 180.000 20.000 3
CMJ var_39 C38 C39 C40 C41 180.000 20.000 3
CMJ var_40 C39 C40 C41 C42 180.000 20.000 3
CMJ var_41 C40 C41 C42 C43 180.000 20.000 3
CMJ var_42 C41 C42 C43 H43 59.989 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
CMJ chir_01 C20 C22 C21 C19 negativ
# ------------------------------------------------------
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