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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
AXQ AXQ '"{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1' non-polymer 100 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AXQ
#
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
AXQ O85 O O 0.000 0.000 0.000 0.000
AXQ C84 C C 0.000 -0.319 -0.585 1.014
AXQ N86 N NH1 0.000 0.630 -1.088 1.828
AXQ H86 H H 0.000 0.365 -1.576 2.672
AXQ C88 C CH2 0.000 2.046 -0.927 1.490
AXQ H881 H H 0.000 2.286 0.136 1.428
AXQ H882 H H 0.000 2.245 -1.401 0.526
AXQ C91 C CH2 0.000 2.907 -1.584 2.571
AXQ H911 H H 0.000 2.664 -2.647 2.632
AXQ H912 H H 0.000 2.705 -1.110 3.534
AXQ C94 C CH2 0.000 4.386 -1.416 2.216
AXQ H941 H H 0.000 4.627 -0.353 2.154
AXQ H942 H H 0.000 4.586 -1.891 1.253
AXQ C97 C CH3 0.000 5.246 -2.073 3.298
AXQ H973 H H 0.000 5.054 -1.614 4.234
AXQ H972 H H 0.000 5.014 -3.106 3.361
AXQ H971 H H 0.000 6.272 -1.960 3.056
AXQ C72 C CH1 0.000 -1.776 -0.750 1.362
AXQ H72 H H 0.000 -1.977 -0.271 2.331
AXQ C74 C CH1 0.000 -2.114 -2.240 1.450
AXQ H74 H H 0.000 -1.496 -2.711 2.227
AXQ C80 C CH3 0.000 -1.834 -2.906 0.101
AXQ H803 H H 0.000 -2.067 -3.938 0.159
AXQ H802 H H 0.000 -2.430 -2.453 -0.649
AXQ H801 H H 0.000 -0.810 -2.790 -0.146
AXQ C76 C CH3 0.000 -3.593 -2.407 1.803
AXQ H763 H H 0.000 -3.828 -3.438 1.864
AXQ H762 H H 0.000 -3.788 -1.946 2.737
AXQ H761 H H 0.000 -4.189 -1.953 1.055
AXQ N70 N NH1 0.000 -2.600 -0.122 0.328
AXQ H70 H H 0.000 -2.237 -0.012 -0.608
AXQ C68 C C 0.000 -3.841 0.310 0.624
AXQ O69 O O 0.000 -4.277 0.178 1.749
AXQ C62 C CH1 0.000 -4.689 0.957 -0.441
AXQ H62 H H 0.000 -4.844 0.248 -1.266
AXQ C64 C CH3 0.000 -3.981 2.205 -0.969
AXQ H643 H H 0.000 -4.593 2.682 -1.690
AXQ H642 H H 0.000 -3.796 2.873 -0.167
AXQ H641 H H 0.000 -3.061 1.928 -1.416
AXQ C59 C CH2 0.000 -6.042 1.351 0.154
AXQ H591 H H 0.000 -6.610 1.925 -0.582
AXQ H592 H H 0.000 -5.883 1.962 1.045
AXQ C55 C CH1 0.000 -6.822 0.090 0.531
AXQ H55 H H 0.000 -6.208 -0.536 1.194
AXQ O57 O OH1 0.000 -7.141 -0.643 -0.654
AXQ H57 H H 0.000 -7.682 -0.093 -1.236
AXQ C5 C CH1 0.000 -8.112 0.484 1.251
AXQ H5 H H 0.000 -7.867 1.048 2.161
AXQ C2 C CH2 0.000 -8.894 -0.779 1.627
AXQ H22 H H 0.000 -9.825 -0.813 1.058
AXQ H21 H H 0.000 -9.121 -0.761 2.695
AXQ N7 N NH1 0.000 -8.932 1.316 0.366
AXQ HN7 H H 0.000 -8.544 1.678 -0.494
AXQ C9 C C 0.000 -10.205 1.597 0.704
AXQ O54 O O 0.000 -10.662 1.181 1.747
AXQ C10 C CH1 0.000 -11.063 2.429 -0.214
AXQ H10 H H 0.000 -10.552 2.559 -1.178
AXQ C50 C CH3 0.000 -11.322 3.798 0.418
AXQ H503 H H 0.000 -10.401 4.300 0.566
AXQ H502 H H 0.000 -11.938 4.374 -0.224
AXQ H501 H H 0.000 -11.808 3.671 1.351
AXQ N12 N NH1 0.000 -12.348 1.727 -0.423
AXQ H12 H H 0.000 -13.225 2.106 -0.095
AXQ C14 C C 0.000 -12.276 0.538 -1.087
AXQ O49 O O 0.000 -11.209 0.114 -1.475
AXQ C15 C CH1 0.000 -13.543 -0.240 -1.331
AXQ H15 H H 0.000 -13.980 -0.540 -0.368
AXQ N31 N NH1 0.000 -14.498 0.597 -2.062
AXQ H31 H H 0.000 -14.554 0.539 -3.068
AXQ C33 C C 0.000 -15.302 1.444 -1.390
AXQ O35 O O2 0.000 -16.179 2.214 -2.061
AXQ C36 C CT 0.000 -17.046 3.128 -1.338
AXQ C45 C CH3 0.000 -17.919 2.337 -0.362
AXQ H453 H H 0.000 -18.552 3.002 0.167
AXQ H452 H H 0.000 -18.511 1.641 -0.899
AXQ H451 H H 0.000 -17.302 1.818 0.325
AXQ C41 C CH3 0.000 -17.939 3.876 -2.329
AXQ H413 H H 0.000 -18.571 4.544 -1.803
AXQ H412 H H 0.000 -17.335 4.424 -3.006
AXQ H411 H H 0.000 -18.530 3.182 -2.868
AXQ C37 C CH3 0.000 -16.193 4.132 -0.561
AXQ H373 H H 0.000 -16.824 4.800 -0.034
AXQ H372 H H 0.000 -15.574 3.615 0.126
AXQ H371 H H 0.000 -15.588 4.680 -1.237
AXQ O34 O O 0.000 -15.235 1.515 -0.179
AXQ C17 C CH2 0.000 -13.223 -1.488 -2.157
AXQ H171 H H 0.000 -12.173 -1.467 -2.456
AXQ H172 H H 0.000 -13.854 -1.506 -3.048
AXQ S20 S S2 0.000 -13.539 -2.971 -1.159
AXQ C21 C CH2 0.000 -11.918 -3.777 -1.272
AXQ H211 H H 0.000 -11.333 -3.307 -2.065
AXQ H212 H H 0.000 -12.055 -4.836 -1.500
AXQ C24 C C1 0.000 -11.194 -3.634 0.041
AXQ H24 H H 0.000 -11.752 -3.495 0.952
AXQ C26 C C1 0.000 -9.885 -3.679 0.075
AXQ H26 H H 0.000 -9.327 -3.819 -0.835
AXQ C28 C CH2 0.000 -9.160 -3.534 1.389
AXQ H282 H H 0.000 -8.686 -4.483 1.649
AXQ H281 H H 0.000 -9.874 -3.259 2.169
AXQ S1 S S2 0.000 -7.895 -2.244 1.244
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
AXQ O85 n/a C84 START
AXQ C84 O85 C72 .
AXQ N86 C84 C88 .
AXQ H86 N86 . .
AXQ C88 N86 C91 .
AXQ H881 C88 . .
AXQ H882 C88 . .
AXQ C91 C88 C94 .
AXQ H911 C91 . .
AXQ H912 C91 . .
AXQ C94 C91 C97 .
AXQ H941 C94 . .
AXQ H942 C94 . .
AXQ C97 C94 H971 .
AXQ H973 C97 . .
AXQ H972 C97 . .
AXQ H971 C97 . .
AXQ C72 C84 N70 .
AXQ H72 C72 . .
AXQ C74 C72 C76 .
AXQ H74 C74 . .
AXQ C80 C74 H801 .
AXQ H803 C80 . .
AXQ H802 C80 . .
AXQ H801 C80 . .
AXQ C76 C74 H761 .
AXQ H763 C76 . .
AXQ H762 C76 . .
AXQ H761 C76 . .
AXQ N70 C72 C68 .
AXQ H70 N70 . .
AXQ C68 N70 C62 .
AXQ O69 C68 . .
AXQ C62 C68 C59 .
AXQ H62 C62 . .
AXQ C64 C62 H641 .
AXQ H643 C64 . .
AXQ H642 C64 . .
AXQ H641 C64 . .
AXQ C59 C62 C55 .
AXQ H591 C59 . .
AXQ H592 C59 . .
AXQ C55 C59 C5 .
AXQ H55 C55 . .
AXQ O57 C55 H57 .
AXQ H57 O57 . .
AXQ C5 C55 N7 .
AXQ H5 C5 . .
AXQ C2 C5 H21 .
AXQ H22 C2 . .
AXQ H21 C2 . .
AXQ N7 C5 C9 .
AXQ HN7 N7 . .
AXQ C9 N7 C10 .
AXQ O54 C9 . .
AXQ C10 C9 N12 .
AXQ H10 C10 . .
AXQ C50 C10 H501 .
AXQ H503 C50 . .
AXQ H502 C50 . .
AXQ H501 C50 . .
AXQ N12 C10 C14 .
AXQ H12 N12 . .
AXQ C14 N12 C15 .
AXQ O49 C14 . .
AXQ C15 C14 C17 .
AXQ H15 C15 . .
AXQ N31 C15 C33 .
AXQ H31 N31 . .
AXQ C33 N31 O34 .
AXQ O35 C33 C36 .
AXQ C36 O35 C37 .
AXQ C45 C36 H451 .
AXQ H453 C45 . .
AXQ H452 C45 . .
AXQ H451 C45 . .
AXQ C41 C36 H411 .
AXQ H413 C41 . .
AXQ H412 C41 . .
AXQ H411 C41 . .
AXQ C37 C36 H371 .
AXQ H373 C37 . .
AXQ H372 C37 . .
AXQ H371 C37 . .
AXQ O34 C33 . .
AXQ C17 C15 S20 .
AXQ H171 C17 . .
AXQ H172 C17 . .
AXQ S20 C17 C21 .
AXQ C21 S20 C24 .
AXQ H211 C21 . .
AXQ H212 C21 . .
AXQ C24 C21 C26 .
AXQ H24 C24 . .
AXQ C26 C24 C28 .
AXQ H26 C26 . .
AXQ C28 C26 S1 .
AXQ H282 C28 . .
AXQ H281 C28 . .
AXQ S1 C28 . END
AXQ S1 C2 . 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
AXQ S1 C2 single 1.762 0.020
AXQ S1 C28 single 1.762 0.020
AXQ C2 C5 single 1.524 0.020
AXQ H21 C2 single 1.092 0.020
AXQ H22 C2 single 1.092 0.020
AXQ N7 C5 single 1.450 0.020
AXQ C5 C55 single 1.524 0.020
AXQ H5 C5 single 1.099 0.020
AXQ C9 N7 single 1.330 0.020
AXQ HN7 N7 single 1.010 0.020
AXQ C10 C9 single 1.500 0.020
AXQ O54 C9 double 1.220 0.020
AXQ N12 C10 single 1.450 0.020
AXQ C50 C10 single 1.524 0.020
AXQ H10 C10 single 1.099 0.020
AXQ C14 N12 single 1.330 0.020
AXQ H12 N12 single 1.010 0.020
AXQ C15 C14 single 1.500 0.020
AXQ O49 C14 double 1.220 0.020
AXQ C17 C15 single 1.524 0.020
AXQ N31 C15 single 1.450 0.020
AXQ H15 C15 single 1.099 0.020
AXQ S20 C17 single 1.762 0.020
AXQ H171 C17 single 1.092 0.020
AXQ H172 C17 single 1.092 0.020
AXQ C21 S20 single 1.762 0.020
AXQ C24 C21 single 1.510 0.020
AXQ H211 C21 single 1.092 0.020
AXQ H212 C21 single 1.092 0.020
AXQ C26 C24 double 1.330 0.020
AXQ H24 C24 single 1.077 0.020
AXQ C28 C26 single 1.510 0.020
AXQ H26 C26 single 1.077 0.020
AXQ H281 C28 single 1.092 0.020
AXQ H282 C28 single 1.092 0.020
AXQ C33 N31 single 1.330 0.020
AXQ H31 N31 single 1.010 0.020
AXQ O34 C33 double 1.220 0.020
AXQ O35 C33 single 1.454 0.020
AXQ C36 O35 single 1.426 0.020
AXQ C37 C36 single 1.524 0.020
AXQ C41 C36 single 1.524 0.020
AXQ C45 C36 single 1.524 0.020
AXQ H371 C37 single 1.059 0.020
AXQ H372 C37 single 1.059 0.020
AXQ H373 C37 single 1.059 0.020
AXQ H411 C41 single 1.059 0.020
AXQ H412 C41 single 1.059 0.020
AXQ H413 C41 single 1.059 0.020
AXQ H451 C45 single 1.059 0.020
AXQ H452 C45 single 1.059 0.020
AXQ H453 C45 single 1.059 0.020
AXQ H501 C50 single 1.059 0.020
AXQ H502 C50 single 1.059 0.020
AXQ H503 C50 single 1.059 0.020
AXQ O57 C55 single 1.432 0.020
AXQ C55 C59 single 1.524 0.020
AXQ H55 C55 single 1.099 0.020
AXQ H57 O57 single 0.967 0.020
AXQ C59 C62 single 1.524 0.020
AXQ H591 C59 single 1.092 0.020
AXQ H592 C59 single 1.092 0.020
AXQ C64 C62 single 1.524 0.020
AXQ C62 C68 single 1.500 0.020
AXQ H62 C62 single 1.099 0.020
AXQ H641 C64 single 1.059 0.020
AXQ H642 C64 single 1.059 0.020
AXQ H643 C64 single 1.059 0.020
AXQ O69 C68 double 1.220 0.020
AXQ C68 N70 single 1.330 0.020
AXQ N70 C72 single 1.450 0.020
AXQ H70 N70 single 1.010 0.020
AXQ C74 C72 single 1.524 0.020
AXQ C72 C84 single 1.500 0.020
AXQ H72 C72 single 1.099 0.020
AXQ C76 C74 single 1.524 0.020
AXQ C80 C74 single 1.524 0.020
AXQ H74 C74 single 1.099 0.020
AXQ H761 C76 single 1.059 0.020
AXQ H762 C76 single 1.059 0.020
AXQ H763 C76 single 1.059 0.020
AXQ H801 C80 single 1.059 0.020
AXQ H802 C80 single 1.059 0.020
AXQ H803 C80 single 1.059 0.020
AXQ C84 O85 double 1.220 0.020
AXQ N86 C84 single 1.330 0.020
AXQ C88 N86 single 1.450 0.020
AXQ H86 N86 single 1.010 0.020
AXQ C91 C88 single 1.524 0.020
AXQ H881 C88 single 1.092 0.020
AXQ H882 C88 single 1.092 0.020
AXQ C94 C91 single 1.524 0.020
AXQ H911 C91 single 1.092 0.020
AXQ H912 C91 single 1.092 0.020
AXQ C97 C94 single 1.513 0.020
AXQ H941 C94 single 1.092 0.020
AXQ H942 C94 single 1.092 0.020
AXQ H971 C97 single 1.059 0.020
AXQ H972 C97 single 1.059 0.020
AXQ H973 C97 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
AXQ O85 C84 N86 123.000 3.000
AXQ O85 C84 C72 120.500 3.000
AXQ N86 C84 C72 116.500 3.000
AXQ C84 N86 H86 120.000 3.000
AXQ C84 N86 C88 121.500 3.000
AXQ H86 N86 C88 118.500 3.000
AXQ N86 C88 H881 109.470 3.000
AXQ N86 C88 H882 109.470 3.000
AXQ N86 C88 C91 112.000 3.000
AXQ H881 C88 H882 107.900 3.000
AXQ H881 C88 C91 109.470 3.000
AXQ H882 C88 C91 109.470 3.000
AXQ C88 C91 H911 109.470 3.000
AXQ C88 C91 H912 109.470 3.000
AXQ C88 C91 C94 111.000 3.000
AXQ H911 C91 H912 107.900 3.000
AXQ H911 C91 C94 109.470 3.000
AXQ H912 C91 C94 109.470 3.000
AXQ C91 C94 H941 109.470 3.000
AXQ C91 C94 H942 109.470 3.000
AXQ C91 C94 C97 111.000 3.000
AXQ H941 C94 H942 107.900 3.000
AXQ H941 C94 C97 109.470 3.000
AXQ H942 C94 C97 109.470 3.000
AXQ C94 C97 H973 109.470 3.000
AXQ C94 C97 H972 109.470 3.000
AXQ C94 C97 H971 109.470 3.000
AXQ H973 C97 H972 109.470 3.000
AXQ H973 C97 H971 109.470 3.000
AXQ H972 C97 H971 109.470 3.000
AXQ C84 C72 H72 108.810 3.000
AXQ C84 C72 C74 109.470 3.000
AXQ C84 C72 N70 111.600 3.000
AXQ H72 C72 C74 108.340 3.000
AXQ H72 C72 N70 108.550 3.000
AXQ C74 C72 N70 110.000 3.000
AXQ C72 C74 H74 108.340 3.000
AXQ C72 C74 C80 111.000 3.000
AXQ C72 C74 C76 111.000 3.000
AXQ H74 C74 C80 108.340 3.000
AXQ H74 C74 C76 108.340 3.000
AXQ C80 C74 C76 111.000 3.000
AXQ C74 C80 H803 109.470 3.000
AXQ C74 C80 H802 109.470 3.000
AXQ C74 C80 H801 109.470 3.000
AXQ H803 C80 H802 109.470 3.000
AXQ H803 C80 H801 109.470 3.000
AXQ H802 C80 H801 109.470 3.000
AXQ C74 C76 H763 109.470 3.000
AXQ C74 C76 H762 109.470 3.000
AXQ C74 C76 H761 109.470 3.000
AXQ H763 C76 H762 109.470 3.000
AXQ H763 C76 H761 109.470 3.000
AXQ H762 C76 H761 109.470 3.000
AXQ C72 N70 H70 118.500 3.000
AXQ C72 N70 C68 121.500 3.000
AXQ H70 N70 C68 120.000 3.000
AXQ N70 C68 O69 123.000 3.000
AXQ N70 C68 C62 116.500 3.000
AXQ O69 C68 C62 120.500 3.000
AXQ C68 C62 H62 108.810 3.000
AXQ C68 C62 C64 109.470 3.000
AXQ C68 C62 C59 109.470 3.000
AXQ H62 C62 C64 108.340 3.000
AXQ H62 C62 C59 108.340 3.000
AXQ C64 C62 C59 111.000 3.000
AXQ C62 C64 H643 109.470 3.000
AXQ C62 C64 H642 109.470 3.000
AXQ C62 C64 H641 109.470 3.000
AXQ H643 C64 H642 109.470 3.000
AXQ H643 C64 H641 109.470 3.000
AXQ H642 C64 H641 109.470 3.000
AXQ C62 C59 H591 109.470 3.000
AXQ C62 C59 H592 109.470 3.000
AXQ C62 C59 C55 111.000 3.000
AXQ H591 C59 H592 107.900 3.000
AXQ H591 C59 C55 109.470 3.000
AXQ H592 C59 C55 109.470 3.000
AXQ C59 C55 H55 108.340 3.000
AXQ C59 C55 O57 109.470 3.000
AXQ C59 C55 C5 111.000 3.000
AXQ H55 C55 O57 109.470 3.000
AXQ H55 C55 C5 108.340 3.000
AXQ O57 C55 C5 109.470 3.000
AXQ C55 O57 H57 109.470 3.000
AXQ C55 C5 H5 108.340 3.000
AXQ C55 C5 C2 111.000 3.000
AXQ C55 C5 N7 110.000 3.000
AXQ H5 C5 C2 108.340 3.000
AXQ H5 C5 N7 108.550 3.000
AXQ C2 C5 N7 110.000 3.000
AXQ C5 C2 H22 109.470 3.000
AXQ C5 C2 H21 109.470 3.000
AXQ C5 C2 S1 109.500 3.000
AXQ H22 C2 H21 107.900 3.000
AXQ H22 C2 S1 109.500 3.000
AXQ H21 C2 S1 109.500 3.000
AXQ C5 N7 HN7 118.500 3.000
AXQ C5 N7 C9 121.500 3.000
AXQ HN7 N7 C9 120.000 3.000
AXQ N7 C9 O54 123.000 3.000
AXQ N7 C9 C10 116.500 3.000
AXQ O54 C9 C10 120.500 3.000
AXQ C9 C10 H10 108.810 3.000
AXQ C9 C10 C50 109.470 3.000
AXQ C9 C10 N12 111.600 3.000
AXQ H10 C10 C50 108.340 3.000
AXQ H10 C10 N12 108.550 3.000
AXQ C50 C10 N12 110.000 3.000
AXQ C10 C50 H503 109.470 3.000
AXQ C10 C50 H502 109.470 3.000
AXQ C10 C50 H501 109.470 3.000
AXQ H503 C50 H502 109.470 3.000
AXQ H503 C50 H501 109.470 3.000
AXQ H502 C50 H501 109.470 3.000
AXQ C10 N12 H12 118.500 3.000
AXQ C10 N12 C14 121.500 3.000
AXQ H12 N12 C14 120.000 3.000
AXQ N12 C14 O49 123.000 3.000
AXQ N12 C14 C15 116.500 3.000
AXQ O49 C14 C15 120.500 3.000
AXQ C14 C15 H15 108.810 3.000
AXQ C14 C15 N31 111.600 3.000
AXQ C14 C15 C17 109.470 3.000
AXQ H15 C15 N31 108.550 3.000
AXQ H15 C15 C17 108.340 3.000
AXQ N31 C15 C17 110.000 3.000
AXQ C15 N31 H31 118.500 3.000
AXQ C15 N31 C33 121.500 3.000
AXQ H31 N31 C33 120.000 3.000
AXQ N31 C33 O35 118.000 3.000
AXQ N31 C33 O34 123.000 3.000
AXQ O35 C33 O34 119.000 3.000
AXQ C33 O35 C36 120.000 3.000
AXQ O35 C36 C45 109.470 3.000
AXQ O35 C36 C41 109.470 3.000
AXQ O35 C36 C37 109.470 3.000
AXQ C45 C36 C41 111.000 3.000
AXQ C45 C36 C37 111.000 3.000
AXQ C41 C36 C37 111.000 3.000
AXQ C36 C45 H453 109.470 3.000
AXQ C36 C45 H452 109.470 3.000
AXQ C36 C45 H451 109.470 3.000
AXQ H453 C45 H452 109.470 3.000
AXQ H453 C45 H451 109.470 3.000
AXQ H452 C45 H451 109.470 3.000
AXQ C36 C41 H413 109.470 3.000
AXQ C36 C41 H412 109.470 3.000
AXQ C36 C41 H411 109.470 3.000
AXQ H413 C41 H412 109.470 3.000
AXQ H413 C41 H411 109.470 3.000
AXQ H412 C41 H411 109.470 3.000
AXQ C36 C37 H373 109.470 3.000
AXQ C36 C37 H372 109.470 3.000
AXQ C36 C37 H371 109.470 3.000
AXQ H373 C37 H372 109.470 3.000
AXQ H373 C37 H371 109.470 3.000
AXQ H372 C37 H371 109.470 3.000
AXQ C15 C17 H171 109.470 3.000
AXQ C15 C17 H172 109.470 3.000
AXQ C15 C17 S20 109.500 3.000
AXQ H171 C17 H172 107.900 3.000
AXQ H171 C17 S20 109.500 3.000
AXQ H172 C17 S20 109.500 3.000
AXQ C17 S20 C21 99.995 3.000
AXQ S20 C21 H211 109.500 3.000
AXQ S20 C21 H212 109.500 3.000
AXQ S20 C21 C24 109.500 3.000
AXQ H211 C21 H212 107.900 3.000
AXQ H211 C21 C24 109.470 3.000
AXQ H212 C21 C24 109.470 3.000
AXQ C21 C24 H24 120.000 3.000
AXQ C21 C24 C26 120.000 3.000
AXQ H24 C24 C26 120.000 3.000
AXQ C24 C26 H26 120.000 3.000
AXQ C24 C26 C28 120.000 3.000
AXQ H26 C26 C28 120.000 3.000
AXQ C26 C28 H282 109.470 3.000
AXQ C26 C28 H281 109.470 3.000
AXQ C26 C28 S1 109.500 3.000
AXQ H282 C28 H281 107.900 3.000
AXQ H282 C28 S1 109.500 3.000
AXQ H281 C28 S1 109.500 3.000
AXQ C28 S1 C2 99.992 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
AXQ CONST_1 O85 C84 N86 C88 0.000 0.000 0
AXQ var_1 C84 N86 C88 C91 -179.994 20.000 3
AXQ var_2 N86 C88 C91 C94 179.991 20.000 3
AXQ var_3 C88 C91 C94 C97 179.979 20.000 3
AXQ var_4 C91 C94 C97 H971 179.965 20.000 3
AXQ var_5 O85 C84 C72 N70 0.004 20.000 3
AXQ var_6 C84 C72 C74 C76 179.987 20.000 3
AXQ var_7 C72 C74 C80 H801 59.950 20.000 3
AXQ var_8 C72 C74 C76 H761 59.996 20.000 3
AXQ var_9 C84 C72 N70 C68 -154.978 20.000 3
AXQ CONST_2 C72 N70 C68 C62 180.000 0.000 0
AXQ var_10 N70 C68 C62 C59 179.969 20.000 3
AXQ var_11 C68 C62 C64 H641 62.235 20.000 3
AXQ var_12 C68 C62 C59 C55 -66.636 20.000 3
AXQ var_13 C62 C59 C55 C5 174.440 20.000 3
AXQ var_14 C59 C55 O57 H57 -60.030 20.000 1
AXQ var_15 C59 C55 C5 N7 60.069 20.000 3
AXQ var_16 C55 C5 C2 S1 6.481 20.000 3
AXQ var_17 C55 C5 N7 C9 169.120 20.000 3
AXQ CONST_3 C5 N7 C9 C10 180.000 0.000 0
AXQ var_18 N7 C9 C10 N12 129.986 20.000 3
AXQ var_19 C9 C10 C50 H501 -59.150 20.000 3
AXQ var_20 C9 C10 N12 C14 -65.435 20.000 3
AXQ CONST_4 C10 N12 C14 C15 180.000 0.000 0
AXQ var_21 N12 C14 C15 C17 176.745 20.000 3
AXQ var_22 C14 C15 N31 C33 -85.037 20.000 3
AXQ CONST_5 C15 N31 C33 O34 0.000 0.000 0
AXQ var_23 N31 C33 O35 C36 -179.999 20.000 1
AXQ var_24 C33 O35 C36 C37 60.013 20.000 1
AXQ var_25 O35 C36 C45 H451 59.955 20.000 1
AXQ var_26 O35 C36 C41 H411 60.023 20.000 1
AXQ var_27 O35 C36 C37 H371 60.004 20.000 1
AXQ var_28 C14 C15 C17 S20 114.500 20.000 3
AXQ var_29 C15 C17 S20 C21 -124.450 20.000 1
AXQ var_30 C17 S20 C21 C24 106.252 20.000 1
AXQ var_31 S20 C21 C24 C26 -154.926 20.000 1
AXQ CONST_6 C21 C24 C26 C28 179.918 0.000 0
AXQ var_32 C24 C26 C28 S1 -128.125 20.000 1
AXQ var_33 C26 C28 S1 C2 86.249 20.000 1
AXQ var_34 C28 S1 C2 C5 -166.928 20.000 1
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
AXQ chir_01 C5 C2 N7 C55 positiv
AXQ chir_02 C10 C9 N12 C50 negativ
AXQ chir_03 C15 C14 C17 N31 positiv
AXQ chir_04 C36 O35 C37 C41 negativ
AXQ chir_05 C55 C5 O57 C59 negativ
AXQ chir_06 C62 C59 C64 C68 negativ
AXQ chir_07 C72 N70 C74 C84 negativ
AXQ chir_08 C74 C72 C76 C80 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
AXQ plan-1 N7 0.020
AXQ plan-1 C5 0.020
AXQ plan-1 C9 0.020
AXQ plan-1 HN7 0.020
AXQ plan-2 C9 0.020
AXQ plan-2 N7 0.020
AXQ plan-2 C10 0.020
AXQ plan-2 O54 0.020
AXQ plan-2 HN7 0.020
AXQ plan-3 N12 0.020
AXQ plan-3 C10 0.020
AXQ plan-3 C14 0.020
AXQ plan-3 H12 0.020
AXQ plan-4 C14 0.020
AXQ plan-4 N12 0.020
AXQ plan-4 C15 0.020
AXQ plan-4 O49 0.020
AXQ plan-4 H12 0.020
AXQ plan-5 C24 0.020
AXQ plan-5 C21 0.020
AXQ plan-5 C26 0.020
AXQ plan-5 H24 0.020
AXQ plan-5 C28 0.020
AXQ plan-5 H26 0.020
AXQ plan-6 N31 0.020
AXQ plan-6 C15 0.020
AXQ plan-6 C33 0.020
AXQ plan-6 H31 0.020
AXQ plan-7 C33 0.020
AXQ plan-7 N31 0.020
AXQ plan-7 O34 0.020
AXQ plan-7 O35 0.020
AXQ plan-7 H31 0.020
AXQ plan-8 C68 0.020
AXQ plan-8 C62 0.020
AXQ plan-8 O69 0.020
AXQ plan-8 N70 0.020
AXQ plan-8 H70 0.020
AXQ plan-9 N70 0.020
AXQ plan-9 C68 0.020
AXQ plan-9 C72 0.020
AXQ plan-9 H70 0.020
AXQ plan-10 C84 0.020
AXQ plan-10 C72 0.020
AXQ plan-10 O85 0.020
AXQ plan-10 N86 0.020
AXQ plan-10 H86 0.020
AXQ plan-11 N86 0.020
AXQ plan-11 C84 0.020
AXQ plan-11 C88 0.020
AXQ plan-11 H86 0.020
# ------------------------------------------------------
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