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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
NEX NEX '. ' non-polymer 100 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NEX
#
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
NEX O23 O OH1 0.000 0.000 0.000 0.000
NEX H1 H H 0.000 0.296 0.848 -0.358
NEX C23 C CH1 0.000 -1.314 0.145 0.542
NEX H23 H H 0.000 -2.007 0.463 -0.250
NEX C22 C CH2 0.000 -1.783 -1.190 1.130
NEX H222 H H 0.000 -1.268 -1.382 2.073
NEX H221 H H 0.000 -1.569 -2.000 0.429
NEX C24 C CH2 0.000 -1.297 1.190 1.659
NEX H241 H H 0.000 -1.044 2.162 1.230
NEX H242 H H 0.000 -0.540 0.909 2.394
NEX C25 C CT 0.000 -2.657 1.271 2.334
NEX C38 C CH3 0.000 -2.670 2.065 3.641
NEX H383 H H 0.000 -3.648 2.429 3.825
NEX H382 H H 0.000 -2.373 1.436 4.441
NEX H381 H H 0.000 -1.999 2.881 3.567
NEX O24 O O2 0.000 -3.840 1.331 1.549
NEX C26 C CT 0.000 -3.618 0.096 2.249
NEX C21 C CT 0.000 -3.289 -1.112 1.376
NEX C37 C CH3 0.000 -4.017 -0.984 0.037
NEX H373 H H 0.000 -5.062 -0.931 0.205
NEX H372 H H 0.000 -3.695 -0.105 -0.459
NEX H371 H H 0.000 -3.800 -1.828 -0.566
NEX C36 C CH3 0.000 -3.753 -2.389 2.083
NEX H363 H H 0.000 -3.247 -2.485 3.009
NEX H362 H H 0.000 -4.797 -2.338 2.256
NEX H361 H H 0.000 -3.538 -3.229 1.475
NEX C27 C C1 0.000 -4.479 -0.185 3.452
NEX H27 H H 0.000 -4.023 -0.462 4.388
NEX C28 C C1 0.000 -5.811 -0.092 3.358
NEX H28 H H 0.000 -6.271 0.101 2.404
NEX C29 C C 0.000 -6.614 -0.245 4.513
NEX C39 C CH3 0.000 -5.969 -0.387 5.867
NEX H393 H H 0.000 -6.358 0.347 6.525
NEX H392 H H 0.000 -6.171 -1.351 6.258
NEX H391 H H 0.000 -4.921 -0.258 5.776
NEX C30 C C1 0.000 -7.972 -0.264 4.401
NEX H30 H H 0.000 -8.583 -0.381 5.280
NEX C31 C C1 0.000 -8.574 -0.132 3.142
NEX H31 H H 0.000 -7.962 -0.016 2.263
NEX C32 C C1 0.000 -9.949 -0.151 3.029
NEX H32 H H 0.000 -10.562 -0.182 3.914
NEX C33 C C 0.000 -10.546 -0.131 1.767
NEX C40 C CH3 0.000 -9.690 -0.209 0.528
NEX H403 H H 0.000 -9.898 -1.109 0.010
NEX H402 H H 0.000 -9.902 0.617 -0.101
NEX H401 H H 0.000 -8.667 -0.189 0.802
NEX C34 C C1 0.000 -11.923 -0.038 1.653
NEX H34 H H 0.000 -12.533 0.019 2.538
NEX C35 C C1 0.000 -12.518 -0.017 0.396
NEX H35 H H 0.000 -11.908 -0.073 -0.489
NEX C15 C C1 0.000 -13.899 0.076 0.283
NEX H15 H H 0.000 -14.509 0.132 1.168
NEX C14 C C1 0.000 -14.491 0.097 -0.970
NEX H14 H H 0.000 -13.880 0.042 -1.856
NEX C13 C C 0.000 -15.877 0.190 -1.085
NEX C20 C CH3 0.000 -16.733 0.268 0.154
NEX H203 H H 0.000 -16.519 -0.555 0.785
NEX H202 H H 0.000 -16.527 1.170 0.671
NEX H201 H H 0.000 -17.756 0.246 -0.120
NEX C12 C C1 0.000 -16.468 0.212 -2.333
NEX H12 H H 0.000 -15.855 0.240 -3.218
NEX C11 C C1 0.000 -17.864 0.198 -2.449
NEX H11 H H 0.000 -18.478 0.254 -1.565
NEX C10 C C1 0.000 -18.447 0.114 -3.678
NEX H10 H H 0.000 -17.833 0.058 -4.561
NEX C9 C C 0.000 -19.856 0.100 -3.795
NEX C19 C CH3 0.000 -20.714 0.178 -2.559
NEX H193 H H 0.000 -20.502 -0.646 -1.927
NEX H192 H H 0.000 -20.510 1.080 -2.042
NEX H191 H H 0.000 -21.737 0.156 -2.836
NEX C8 C C1 0.000 -20.427 0.017 -5.002
NEX H8 H H 0.000 -19.814 -0.040 -5.885
NEX C7 C CSP 0.000 -21.730 0.005 -5.110
NEX C6 C C 0.000 -23.032 -0.007 -5.217
NEX C1 C CT 0.000 -23.792 -1.314 -5.288
NEX C17 C CH3 0.000 -24.613 -1.501 -4.011
NEX H173 H H 0.000 -25.300 -0.700 -3.912
NEX H172 H H 0.000 -25.143 -2.416 -4.062
NEX H171 H H 0.000 -23.965 -1.515 -3.173
NEX C16 C CH3 0.000 -22.806 -2.474 -5.439
NEX H163 H H 0.000 -23.340 -3.388 -5.489
NEX H162 H H 0.000 -22.242 -2.346 -6.326
NEX H161 H H 0.000 -22.152 -2.493 -4.606
NEX C5 C CT 0.000 -23.819 1.282 -5.267
NEX C18 C CH3 0.000 -22.857 2.463 -5.402
NEX H183 H H 0.000 -22.215 2.496 -4.560
NEX H182 H H 0.000 -22.278 2.349 -6.282
NEX H181 H H 0.000 -23.410 3.365 -5.459
NEX O4 O OH1 0.000 -24.596 1.425 -4.076
NEX HO4 H H 0.000 -25.108 2.244 -4.123
NEX C4 C CH2 0.000 -24.751 1.233 -6.488
NEX H41 H H 0.000 -24.154 1.216 -7.402
NEX H42 H H 0.000 -25.394 2.116 -6.491
NEX C3 C CH1 0.000 -25.614 -0.027 -6.416
NEX H3 H H 0.000 -26.165 -0.039 -5.465
NEX O3 O OH1 0.000 -26.541 -0.029 -7.503
NEX HO3 H H 0.000 -27.103 0.756 -7.448
NEX C2 C CH2 0.000 -24.725 -1.269 -6.503
NEX H22 H H 0.000 -24.130 -1.228 -7.418
NEX H21 H H 0.000 -25.350 -2.164 -6.517
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
NEX O23 n/a C23 START
NEX H1 O23 . .
NEX C23 O23 C24 .
NEX H23 C23 . .
NEX C22 C23 H221 .
NEX H222 C22 . .
NEX H221 C22 . .
NEX C24 C23 C25 .
NEX H241 C24 . .
NEX H242 C24 . .
NEX C25 C24 O24 .
NEX C38 C25 H381 .
NEX H383 C38 . .
NEX H382 C38 . .
NEX H381 C38 . .
NEX O24 C25 C26 .
NEX C26 O24 C27 .
NEX C21 C26 C36 .
NEX C37 C21 H371 .
NEX H373 C37 . .
NEX H372 C37 . .
NEX H371 C37 . .
NEX C36 C21 H361 .
NEX H363 C36 . .
NEX H362 C36 . .
NEX H361 C36 . .
NEX C27 C26 C28 .
NEX H27 C27 . .
NEX C28 C27 C29 .
NEX H28 C28 . .
NEX C29 C28 C30 .
NEX C39 C29 H391 .
NEX H393 C39 . .
NEX H392 C39 . .
NEX H391 C39 . .
NEX C30 C29 C31 .
NEX H30 C30 . .
NEX C31 C30 C32 .
NEX H31 C31 . .
NEX C32 C31 C33 .
NEX H32 C32 . .
NEX C33 C32 C34 .
NEX C40 C33 H401 .
NEX H403 C40 . .
NEX H402 C40 . .
NEX H401 C40 . .
NEX C34 C33 C35 .
NEX H34 C34 . .
NEX C35 C34 C15 .
NEX H35 C35 . .
NEX C15 C35 C14 .
NEX H15 C15 . .
NEX C14 C15 C13 .
NEX H14 C14 . .
NEX C13 C14 C12 .
NEX C20 C13 H201 .
NEX H203 C20 . .
NEX H202 C20 . .
NEX H201 C20 . .
NEX C12 C13 C11 .
NEX H12 C12 . .
NEX C11 C12 C10 .
NEX H11 C11 . .
NEX C10 C11 C9 .
NEX H10 C10 . .
NEX C9 C10 C8 .
NEX C19 C9 H191 .
NEX H193 C19 . .
NEX H192 C19 . .
NEX H191 C19 . .
NEX C8 C9 C7 .
NEX H8 C8 . .
NEX C7 C8 C6 .
NEX C6 C7 C5 .
NEX C1 C6 C16 .
NEX C17 C1 H171 .
NEX H173 C17 . .
NEX H172 C17 . .
NEX H171 C17 . .
NEX C16 C1 H161 .
NEX H163 C16 . .
NEX H162 C16 . .
NEX H161 C16 . .
NEX C5 C6 C4 .
NEX C18 C5 H181 .
NEX H183 C18 . .
NEX H182 C18 . .
NEX H181 C18 . .
NEX O4 C5 HO4 .
NEX HO4 O4 . .
NEX C4 C5 C3 .
NEX H41 C4 . .
NEX H42 C4 . .
NEX C3 C4 C2 .
NEX H3 C3 . .
NEX O3 C3 HO3 .
NEX HO3 O3 . .
NEX C2 C3 H21 .
NEX H22 C2 . .
NEX H21 C2 . END
NEX C1 C2 . ADD
NEX C21 C22 . ADD
NEX 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
NEX C1 C2 single 1.524 0.020
NEX C1 C6 single 1.507 0.020
NEX C16 C1 single 1.524 0.020
NEX C17 C1 single 1.524 0.020
NEX C2 C3 single 1.524 0.020
NEX H21 C2 single 1.092 0.020
NEX H22 C2 single 1.092 0.020
NEX C3 C4 single 1.524 0.020
NEX O3 C3 single 1.432 0.020
NEX H3 C3 single 1.099 0.020
NEX C4 C5 single 1.524 0.020
NEX H41 C4 single 1.092 0.020
NEX H42 C4 single 1.092 0.020
NEX C5 C6 single 1.507 0.020
NEX C18 C5 single 1.524 0.020
NEX O4 C5 single 1.432 0.020
NEX C6 C7 double 1.255 0.020
NEX C7 C8 double 1.255 0.020
NEX C8 C9 single 1.475 0.020
NEX H8 C8 single 1.077 0.020
NEX C9 C10 double 1.340 0.020
NEX C19 C9 single 1.500 0.020
NEX C10 C11 single 1.460 0.020
NEX H10 C10 single 1.077 0.020
NEX C11 C12 double 1.330 0.020
NEX H11 C11 single 1.077 0.020
NEX C12 C13 single 1.475 0.020
NEX H12 C12 single 1.077 0.020
NEX C13 C14 double 1.340 0.020
NEX C20 C13 single 1.500 0.020
NEX C14 C15 single 1.460 0.020
NEX H14 C14 single 1.077 0.020
NEX C15 C35 double 1.330 0.020
NEX H15 C15 single 1.077 0.020
NEX H161 C16 single 1.059 0.020
NEX H162 C16 single 1.059 0.020
NEX H163 C16 single 1.059 0.020
NEX H171 C17 single 1.059 0.020
NEX H172 C17 single 1.059 0.020
NEX H173 C17 single 1.059 0.020
NEX H181 C18 single 1.059 0.020
NEX H182 C18 single 1.059 0.020
NEX H183 C18 single 1.059 0.020
NEX H191 C19 single 1.059 0.020
NEX H192 C19 single 1.059 0.020
NEX H193 C19 single 1.059 0.020
NEX H201 C20 single 1.059 0.020
NEX H202 C20 single 1.059 0.020
NEX H203 C20 single 1.059 0.020
NEX HO3 O3 single 0.967 0.020
NEX HO4 O4 single 0.967 0.020
NEX C21 C22 single 1.524 0.020
NEX C21 C26 single 1.524 0.020
NEX C36 C21 single 1.524 0.020
NEX C37 C21 single 1.524 0.020
NEX C22 C23 single 1.524 0.020
NEX H221 C22 single 1.092 0.020
NEX H222 C22 single 1.092 0.020
NEX C24 C23 single 1.524 0.020
NEX C23 O23 single 1.432 0.020
NEX H23 C23 single 1.099 0.020
NEX C25 C24 single 1.524 0.020
NEX H241 C24 single 1.092 0.020
NEX H242 C24 single 1.092 0.020
NEX C25 C26 single 1.524 0.020
NEX C38 C25 single 1.524 0.020
NEX O24 C25 single 1.426 0.020
NEX C27 C26 single 1.510 0.020
NEX C26 O24 single 1.426 0.020
NEX C28 C27 double 1.330 0.020
NEX H27 C27 single 1.077 0.020
NEX C29 C28 single 1.475 0.020
NEX H28 C28 single 1.077 0.020
NEX C30 C29 double 1.340 0.020
NEX C39 C29 single 1.500 0.020
NEX C31 C30 single 1.460 0.020
NEX H30 C30 single 1.077 0.020
NEX C32 C31 double 1.330 0.020
NEX H31 C31 single 1.077 0.020
NEX C33 C32 single 1.475 0.020
NEX H32 C32 single 1.077 0.020
NEX C34 C33 double 1.340 0.020
NEX C40 C33 single 1.500 0.020
NEX C35 C34 single 1.460 0.020
NEX H34 C34 single 1.077 0.020
NEX H35 C35 single 1.077 0.020
NEX H361 C36 single 1.059 0.020
NEX H362 C36 single 1.059 0.020
NEX H363 C36 single 1.059 0.020
NEX H371 C37 single 1.059 0.020
NEX H372 C37 single 1.059 0.020
NEX H373 C37 single 1.059 0.020
NEX H381 C38 single 1.059 0.020
NEX H382 C38 single 1.059 0.020
NEX H383 C38 single 1.059 0.020
NEX H391 C39 single 1.059 0.020
NEX H392 C39 single 1.059 0.020
NEX H393 C39 single 1.059 0.020
NEX H401 C40 single 1.059 0.020
NEX H402 C40 single 1.059 0.020
NEX H403 C40 single 1.059 0.020
NEX H1 O23 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
NEX H1 O23 C23 109.470 3.000
NEX O23 C23 H23 109.470 3.000
NEX O23 C23 C22 109.470 3.000
NEX O23 C23 C24 109.470 3.000
NEX H23 C23 C22 108.340 3.000
NEX H23 C23 C24 108.340 3.000
NEX C22 C23 C24 109.470 3.000
NEX C23 C22 H222 109.470 3.000
NEX C23 C22 H221 109.470 3.000
NEX C23 C22 C21 111.000 3.000
NEX H222 C22 H221 107.900 3.000
NEX H222 C22 C21 109.470 3.000
NEX H221 C22 C21 109.470 3.000
NEX C23 C24 H241 109.470 3.000
NEX C23 C24 H242 109.470 3.000
NEX C23 C24 C25 111.000 3.000
NEX H241 C24 H242 107.900 3.000
NEX H241 C24 C25 109.470 3.000
NEX H242 C24 C25 109.470 3.000
NEX C24 C25 C38 111.000 3.000
NEX C24 C25 O24 109.470 3.000
NEX C24 C25 C26 111.000 3.000
NEX C38 C25 O24 109.470 3.000
NEX C38 C25 C26 111.000 3.000
NEX O24 C25 C26 57.699 3.000
NEX C25 C38 H383 109.470 3.000
NEX C25 C38 H382 109.470 3.000
NEX C25 C38 H381 109.470 3.000
NEX H383 C38 H382 109.470 3.000
NEX H383 C38 H381 109.470 3.000
NEX H382 C38 H381 109.470 3.000
NEX C25 O24 C26 64.601 3.000
NEX O24 C26 C21 109.470 3.000
NEX O24 C26 C27 109.470 3.000
NEX O24 C26 C25 57.699 3.000
NEX C21 C26 C27 111.000 3.000
NEX C21 C26 C25 111.000 3.000
NEX C27 C26 C25 111.000 3.000
NEX C26 C21 C37 111.000 3.000
NEX C26 C21 C36 111.000 3.000
NEX C26 C21 C22 111.000 3.000
NEX C37 C21 C36 111.000 3.000
NEX C37 C21 C22 111.000 3.000
NEX C36 C21 C22 111.000 3.000
NEX C21 C37 H373 109.470 3.000
NEX C21 C37 H372 109.470 3.000
NEX C21 C37 H371 109.470 3.000
NEX H373 C37 H372 109.470 3.000
NEX H373 C37 H371 109.470 3.000
NEX H372 C37 H371 109.470 3.000
NEX C21 C36 H363 109.470 3.000
NEX C21 C36 H362 109.470 3.000
NEX C21 C36 H361 109.470 3.000
NEX H363 C36 H362 109.470 3.000
NEX H363 C36 H361 109.470 3.000
NEX H362 C36 H361 109.470 3.000
NEX C26 C27 H27 120.000 3.000
NEX C26 C27 C28 120.000 3.000
NEX H27 C27 C28 120.000 3.000
NEX C27 C28 H28 120.000 3.000
NEX C27 C28 C29 120.000 3.000
NEX H28 C28 C29 120.000 3.000
NEX C28 C29 C39 120.000 3.000
NEX C28 C29 C30 120.000 3.000
NEX C39 C29 C30 120.000 3.000
NEX C29 C39 H393 109.470 3.000
NEX C29 C39 H392 109.470 3.000
NEX C29 C39 H391 109.470 3.000
NEX H393 C39 H392 109.470 3.000
NEX H393 C39 H391 109.470 3.000
NEX H392 C39 H391 109.470 3.000
NEX C29 C30 H30 120.000 3.000
NEX C29 C30 C31 120.000 3.000
NEX H30 C30 C31 120.000 3.000
NEX C30 C31 H31 120.000 3.000
NEX C30 C31 C32 120.000 3.000
NEX H31 C31 C32 120.000 3.000
NEX C31 C32 H32 120.000 3.000
NEX C31 C32 C33 120.000 3.000
NEX H32 C32 C33 120.000 3.000
NEX C32 C33 C40 120.000 3.000
NEX C32 C33 C34 120.000 3.000
NEX C40 C33 C34 120.000 3.000
NEX C33 C40 H403 109.470 3.000
NEX C33 C40 H402 109.470 3.000
NEX C33 C40 H401 109.470 3.000
NEX H403 C40 H402 109.470 3.000
NEX H403 C40 H401 109.470 3.000
NEX H402 C40 H401 109.470 3.000
NEX C33 C34 H34 120.000 3.000
NEX C33 C34 C35 120.000 3.000
NEX H34 C34 C35 120.000 3.000
NEX C34 C35 H35 120.000 3.000
NEX C34 C35 C15 120.000 3.000
NEX H35 C35 C15 120.000 3.000
NEX C35 C15 H15 120.000 3.000
NEX C35 C15 C14 120.000 3.000
NEX H15 C15 C14 120.000 3.000
NEX C15 C14 H14 120.000 3.000
NEX C15 C14 C13 120.000 3.000
NEX H14 C14 C13 120.000 3.000
NEX C14 C13 C20 120.000 3.000
NEX C14 C13 C12 120.000 3.000
NEX C20 C13 C12 120.000 3.000
NEX C13 C20 H203 109.470 3.000
NEX C13 C20 H202 109.470 3.000
NEX C13 C20 H201 109.470 3.000
NEX H203 C20 H202 109.470 3.000
NEX H203 C20 H201 109.470 3.000
NEX H202 C20 H201 109.470 3.000
NEX C13 C12 H12 120.000 3.000
NEX C13 C12 C11 120.000 3.000
NEX H12 C12 C11 120.000 3.000
NEX C12 C11 H11 120.000 3.000
NEX C12 C11 C10 120.000 3.000
NEX H11 C11 C10 120.000 3.000
NEX C11 C10 H10 120.000 3.000
NEX C11 C10 C9 120.000 3.000
NEX H10 C10 C9 120.000 3.000
NEX C10 C9 C19 120.000 3.000
NEX C10 C9 C8 120.000 3.000
NEX C19 C9 C8 120.000 3.000
NEX C9 C19 H193 109.470 3.000
NEX C9 C19 H192 109.470 3.000
NEX C9 C19 H191 109.470 3.000
NEX H193 C19 H192 109.470 3.000
NEX H193 C19 H191 109.470 3.000
NEX H192 C19 H191 109.470 3.000
NEX C9 C8 H8 120.000 3.000
NEX C9 C8 C7 120.000 3.000
NEX H8 C8 C7 120.000 3.000
NEX C8 C7 C6 180.000 3.000
NEX C7 C6 C1 120.000 3.000
NEX C7 C6 C5 120.000 3.000
NEX C1 C6 C5 120.000 3.000
NEX C6 C1 C17 109.470 3.000
NEX C6 C1 C16 109.470 3.000
NEX C6 C1 C2 109.470 3.000
NEX C17 C1 C16 111.000 3.000
NEX C17 C1 C2 111.000 3.000
NEX C16 C1 C2 111.000 3.000
NEX C1 C17 H173 109.470 3.000
NEX C1 C17 H172 109.470 3.000
NEX C1 C17 H171 109.470 3.000
NEX H173 C17 H172 109.470 3.000
NEX H173 C17 H171 109.470 3.000
NEX H172 C17 H171 109.470 3.000
NEX C1 C16 H163 109.470 3.000
NEX C1 C16 H162 109.470 3.000
NEX C1 C16 H161 109.470 3.000
NEX H163 C16 H162 109.470 3.000
NEX H163 C16 H161 109.470 3.000
NEX H162 C16 H161 109.470 3.000
NEX C6 C5 C18 109.470 3.000
NEX C6 C5 O4 109.470 3.000
NEX C6 C5 C4 109.470 3.000
NEX C18 C5 O4 109.470 3.000
NEX C18 C5 C4 111.000 3.000
NEX O4 C5 C4 109.470 3.000
NEX C5 C18 H183 109.470 3.000
NEX C5 C18 H182 109.470 3.000
NEX C5 C18 H181 109.470 3.000
NEX H183 C18 H182 109.470 3.000
NEX H183 C18 H181 109.470 3.000
NEX H182 C18 H181 109.470 3.000
NEX C5 O4 HO4 109.470 3.000
NEX C5 C4 H41 109.470 3.000
NEX C5 C4 H42 109.470 3.000
NEX C5 C4 C3 111.000 3.000
NEX H41 C4 H42 107.900 3.000
NEX H41 C4 C3 109.470 3.000
NEX H42 C4 C3 109.470 3.000
NEX C4 C3 H3 108.340 3.000
NEX C4 C3 O3 109.470 3.000
NEX C4 C3 C2 109.470 3.000
NEX H3 C3 O3 109.470 3.000
NEX H3 C3 C2 108.340 3.000
NEX O3 C3 C2 109.470 3.000
NEX C3 O3 HO3 109.470 3.000
NEX C3 C2 H22 109.470 3.000
NEX C3 C2 H21 109.470 3.000
NEX C3 C2 C1 111.000 3.000
NEX H22 C2 H21 107.900 3.000
NEX H22 C2 C1 109.470 3.000
NEX H21 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
NEX var_1 H1 O23 C23 C24 -59.994 20.000 1
NEX var_2 O23 C23 C22 C21 180.000 20.000 3
NEX var_3 O23 C23 C24 C25 180.000 20.000 3
NEX var_4 C23 C24 C25 O24 -60.000 20.000 1
NEX var_5 C24 C25 C26 O24 -120.000 20.000 1
NEX var_6 C24 C25 C38 H381 35.782 20.000 1
NEX var_7 C24 C25 O24 C26 108.690 20.000 1
NEX var_8 C25 O24 C26 C27 106.511 20.000 1
NEX var_9 O24 C26 C21 C36 -150.000 20.000 1
NEX var_10 C26 C21 C22 C23 -60.000 20.000 1
NEX var_11 C26 C21 C37 H371 -179.287 20.000 1
NEX var_12 C26 C21 C36 H361 179.268 20.000 1
NEX var_13 O24 C26 C27 C28 51.433 20.000 1
NEX CONST_1 C26 C27 C28 C29 -174.685 0.000 0
NEX var_14 C27 C28 C29 C30 -174.369 20.000 1
NEX var_15 C28 C29 C39 H391 5.329 20.000 1
NEX CONST_2 C28 C29 C30 C31 0.043 0.000 0
NEX var_16 C29 C30 C31 C32 -179.987 20.000 1
NEX CONST_3 C30 C31 C32 C33 -174.748 0.000 0
NEX var_17 C31 C32 C33 C34 -174.642 20.000 1
NEX var_18 C32 C33 C40 H401 -4.904 20.000 1
NEX CONST_4 C32 C33 C34 C35 179.999 0.000 0
NEX var_19 C33 C34 C35 C15 179.988 20.000 1
NEX CONST_5 C34 C35 C15 C14 179.993 0.000 0
NEX var_20 C35 C15 C14 C13 179.982 20.000 1
NEX CONST_6 C15 C14 C13 C12 179.953 0.000 0
NEX var_21 C14 C13 C20 H201 -174.935 20.000 1
NEX var_22 C14 C13 C12 C11 174.920 20.000 1
NEX CONST_7 C13 C12 C11 C10 -174.860 0.000 0
NEX var_23 C12 C11 C10 C9 -179.993 20.000 1
NEX CONST_8 C11 C10 C9 C8 -179.973 0.000 0
NEX var_24 C10 C9 C19 H191 179.990 20.000 1
NEX var_25 C10 C9 C8 C7 -179.959 20.000 1
NEX var_26 C9 C8 C7 C6 -4.143 20.000 1
NEX var_27 C8 C7 C6 C5 89.701 20.000 1
NEX var_28 C7 C6 C1 C16 0.000 20.000 1
NEX var_29 C6 C1 C2 C3 -60.000 20.000 1
NEX var_30 C6 C1 C17 H171 -59.948 20.000 1
NEX var_31 C6 C1 C16 H161 60.035 20.000 1
NEX var_32 C7 C6 C5 C4 120.000 20.000 1
NEX var_33 C6 C5 C18 H181 178.761 20.000 1
NEX var_34 C6 C5 O4 HO4 -178.989 20.000 1
NEX var_35 C6 C5 C4 C3 60.000 20.000 1
NEX var_36 C5 C4 C3 C2 -60.000 20.000 3
NEX var_37 C4 C3 O3 HO3 -59.717 20.000 1
NEX var_38 C4 C3 C2 C1 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
NEX chir_01 C1 C2 C6 C16 positiv
NEX chir_02 C3 C2 C4 O3 negativ
NEX chir_03 C5 C4 C6 C18 negativ
NEX chir_04 C21 C22 C26 C36 positiv
NEX chir_05 C23 C22 C24 O23 negativ
NEX chir_06 C25 C24 C26 C38 negativ
NEX chir_07 C26 C21 C25 C27 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
NEX plan-1 C6 0.020
NEX plan-1 C1 0.020
NEX plan-1 C5 0.020
NEX plan-1 C7 0.020
NEX plan-2 C8 0.020
NEX plan-2 C7 0.020
NEX plan-2 C9 0.020
NEX plan-2 H8 0.020
NEX plan-3 C9 0.020
NEX plan-3 C8 0.020
NEX plan-3 C10 0.020
NEX plan-3 C19 0.020
NEX plan-3 C11 0.020
NEX plan-3 H10 0.020
NEX plan-3 H8 0.020
NEX plan-3 H11 0.020
NEX plan-4 C11 0.020
NEX plan-4 C10 0.020
NEX plan-4 C12 0.020
NEX plan-4 H11 0.020
NEX plan-4 C13 0.020
NEX plan-4 H12 0.020
NEX plan-4 H10 0.020
NEX plan-5 C13 0.020
NEX plan-5 C12 0.020
NEX plan-5 C14 0.020
NEX plan-5 C20 0.020
NEX plan-5 C15 0.020
NEX plan-5 H14 0.020
NEX plan-5 H12 0.020
NEX plan-5 H15 0.020
NEX plan-6 C15 0.020
NEX plan-6 C14 0.020
NEX plan-6 C35 0.020
NEX plan-6 H15 0.020
NEX plan-6 C34 0.020
NEX plan-6 H35 0.020
NEX plan-6 H14 0.020
NEX plan-6 H34 0.020
NEX plan-7 C27 0.020
NEX plan-7 C26 0.020
NEX plan-7 C28 0.020
NEX plan-7 H27 0.020
NEX plan-7 C29 0.020
NEX plan-7 H28 0.020
NEX plan-8 C29 0.020
NEX plan-8 C28 0.020
NEX plan-8 C30 0.020
NEX plan-8 C39 0.020
NEX plan-8 C31 0.020
NEX plan-8 H30 0.020
NEX plan-8 H28 0.020
NEX plan-8 H31 0.020
NEX plan-9 C31 0.020
NEX plan-9 C30 0.020
NEX plan-9 C32 0.020
NEX plan-9 H31 0.020
NEX plan-9 C33 0.020
NEX plan-9 H32 0.020
NEX plan-9 H30 0.020
NEX plan-10 C33 0.020
NEX plan-10 C32 0.020
NEX plan-10 C34 0.020
NEX plan-10 C40 0.020
NEX plan-10 C35 0.020
NEX plan-10 H34 0.020
NEX plan-10 H32 0.020
NEX plan-10 H35 0.020
# ------------------------------------------------------
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