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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
CDN CDN 'CARDIOLIPIN ' non-polymer 195 77 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDN
#
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
CDN OA3 O OP -0.500 0.000 0.000 0.000
CDN PA1 P P 0.000 -0.038 -1.364 0.582
CDN OA4 O OP -0.500 0.879 -2.250 -0.175
CDN OA5 O O2 0.000 0.425 -1.302 2.123
CDN CA3 C CH2 0.000 1.757 -0.783 2.134
CDN HA31 H H 0.000 1.762 0.213 1.686
CDN HA32 H H 0.000 2.409 -1.443 1.558
CDN CA4 C CH1 0.000 2.259 -0.699 3.576
CDN HA41 H H 0.000 2.253 -1.701 4.026
CDN OA6 O O2 0.000 1.405 0.166 4.328
CDN CA5 C CH1 0.000 1.429 -0.303 5.677
CDN HA51 H H 0.000 2.459 -0.264 6.060
CDN C11 C CH2 0.000 0.529 0.583 6.542
CDN H111 H H 0.000 -0.493 0.544 6.160
CDN H112 H H 0.000 0.891 1.612 6.506
CDN C12 C CH2 0.000 0.555 0.081 7.986
CDN H121 H H 0.000 1.578 0.119 8.366
CDN H122 H H 0.000 0.194 -0.949 8.020
CDN C13 C CH2 0.000 -0.345 0.967 8.850
CDN H131 H H 0.000 -1.367 0.929 8.469
CDN H132 H H 0.000 0.017 1.997 8.815
CDN C14 C CH2 0.000 -0.319 0.465 10.295
CDN H141 H H 0.000 0.704 0.502 10.674
CDN H142 H H 0.000 -0.681 -0.565 10.328
CDN C15 C CH2 0.000 -1.218 1.351 11.160
CDN H151 H H 0.000 -2.241 1.313 10.778
CDN H152 H H 0.000 -0.856 2.381 11.124
CDN C16 C CH2 0.000 -1.192 0.849 12.604
CDN H161 H H 0.000 -0.169 0.887 12.984
CDN H162 H H 0.000 -1.553 -0.181 12.637
CDN C17 C CH2 0.000 -2.092 1.735 13.469
CDN H171 H H 0.000 -3.114 1.696 13.087
CDN H172 H H 0.000 -1.730 2.765 13.433
CDN C18 C CH2 0.000 -2.066 1.234 14.913
CDN H181 H H 0.000 -1.043 1.272 15.293
CDN H182 H H 0.000 -2.428 0.204 14.947
CDN C19 C CH2 0.000 -2.966 2.120 15.777
CDN H191 H H 0.000 -3.988 2.082 15.395
CDN H192 H H 0.000 -2.604 3.149 15.741
CDN C20 C CH2 0.000 -2.940 1.617 17.222
CDN H201 H H 0.000 -1.917 1.655 17.602
CDN H202 H H 0.000 -3.302 0.588 17.255
CDN C21 C CH2 0.000 -3.840 2.504 18.085
CDN H211 H H 0.000 -4.862 2.465 17.704
CDN H212 H H 0.000 -3.478 3.533 18.049
CDN C22 C CH2 0.000 -3.814 2.002 19.531
CDN H221 H H 0.000 -2.791 2.041 19.911
CDN H222 H H 0.000 -4.175 0.972 19.565
CDN C23 C CH2 0.000 -4.713 2.889 20.395
CDN H231 H H 0.000 -5.736 2.850 20.013
CDN H232 H H 0.000 -4.351 3.918 20.359
CDN C24 C CH3 0.000 -4.688 2.387 21.840
CDN H243 H H 0.000 -5.040 1.387 21.877
CDN H242 H H 0.000 -3.696 2.424 22.213
CDN H241 H H 0.000 -5.311 3.000 22.441
CDN OA7 O OH1 0.000 0.955 -1.650 5.723
CDN HA7O H H 0.000 0.050 -1.684 5.385
CDN CA6 C CH2 0.000 3.684 -0.143 3.587
CDN HA61 H H 0.000 4.337 -0.803 3.013
CDN HA62 H H 0.000 4.044 -0.084 4.617
CDN OA8 O O2 0.000 3.691 1.162 3.004
CDN CA7 C CH1 0.000 5.043 1.624 3.043
CDN HA71 H H 0.000 5.683 0.937 2.472
CDN C31 C CH2 0.000 5.122 3.023 2.430
CDN H311 H H 0.000 4.485 3.705 2.997
CDN H312 H H 0.000 4.780 2.985 1.393
CDN C32 C CH2 0.000 6.568 3.519 2.473
CDN H321 H H 0.000 7.204 2.835 1.906
CDN H322 H H 0.000 6.909 3.555 3.510
CDN C33 C CH2 0.000 6.646 4.918 1.859
CDN H331 H H 0.000 6.010 5.600 2.427
CDN H332 H H 0.000 6.303 4.880 0.823
CDN C34 C CH2 0.000 8.093 5.414 1.902
CDN H341 H H 0.000 8.728 4.730 1.334
CDN H342 H H 0.000 8.434 5.450 2.938
CDN C35 C CH2 0.000 8.171 6.813 1.288
CDN H351 H H 0.000 7.535 7.495 1.856
CDN H352 H H 0.000 7.828 6.775 0.252
CDN C36 C CH2 0.000 9.618 7.309 1.330
CDN H361 H H 0.000 10.253 6.625 0.763
CDN H362 H H 0.000 9.959 7.345 2.367
CDN C37 C CH2 0.000 9.696 8.709 0.717
CDN H371 H H 0.000 9.059 9.390 1.285
CDN H372 H H 0.000 9.353 8.671 -0.319
CDN C38 C CH2 0.000 11.143 9.204 0.759
CDN H381 H H 0.000 11.778 8.520 0.192
CDN H382 H H 0.000 11.484 9.241 1.796
CDN C39 C CH2 0.000 11.221 10.603 0.145
CDN H391 H H 0.000 10.585 11.285 0.713
CDN H392 H H 0.000 10.878 10.564 -0.891
CDN C40 C CH2 0.000 12.668 11.098 0.188
CDN H401 H H 0.000 13.303 10.415 -0.379
CDN H402 H H 0.000 13.009 11.135 1.225
CDN C41 C CH2 0.000 12.746 12.498 -0.426
CDN H411 H H 0.000 12.109 13.180 0.142
CDN H412 H H 0.000 12.404 12.460 -1.462
CDN C42 C CH3 0.000 14.192 12.993 -0.383
CDN H423 H H 0.000 14.527 13.032 0.623
CDN H422 H H 0.000 14.813 12.332 -0.933
CDN H421 H H 0.000 14.250 13.963 -0.808
CDN OA9 O OH1 0.000 5.489 1.674 4.400
CDN HA91 H H 0.000 4.926 2.279 4.902
CDN OA2 O O2 0.000 -1.538 -1.943 0.495
CDN CA2 C CH2 0.000 -1.889 -1.973 -0.889
CDN HA21 H H 0.000 -1.192 -2.618 -1.428
CDN HA22 H H 0.000 -1.839 -0.962 -1.299
CDN C1 C CH1 0.000 -3.310 -2.516 -1.042
CDN HC11 H H 0.000 -3.360 -3.533 -0.630
CDN O1 O OH1 0.000 -4.222 -1.671 -0.338
CDN HO11 H H 0.000 -4.178 -0.777 -0.701
CDN CB2 C CH2 0.000 -3.687 -2.548 -2.525
CDN HB21 H H 0.000 -2.989 -3.193 -3.063
CDN HB22 H H 0.000 -3.636 -1.537 -2.935
CDN OB2 O O2 0.000 -5.015 -3.056 -2.669
CDN PB2 P P 0.000 -5.343 -3.062 -4.245
CDN OB3 O OP -0.500 -5.248 -1.680 -4.775
CDN OB4 O OP -0.500 -4.368 -3.929 -4.950
CDN OB5 O O2 0.000 -6.832 -3.626 -4.482
CDN CB3 C CH2 0.000 -7.063 -3.606 -5.891
CDN HB32 H H 0.000 -6.324 -4.238 -6.389
CDN HB33 H H 0.000 -6.972 -2.582 -6.260
CDN CB4 C CH1 0.000 -8.469 -4.133 -6.186
CDN HB41 H H 0.000 -8.646 -4.118 -7.270
CDN CB6 C CH2 0.000 -8.595 -5.567 -5.668
CDN HB61 H H 0.000 -7.858 -6.200 -6.168
CDN HB62 H H 0.000 -9.598 -5.943 -5.880
CDN OB8 O O2 0.000 -8.365 -5.587 -4.258
CDN CB7 C CH1 0.000 -8.495 -6.946 -3.837
CDN HB71 H H 0.000 -7.754 -7.565 -4.362
CDN C71 C CH2 0.000 -8.259 -7.037 -2.328
CDN H711 H H 0.000 -8.994 -6.421 -1.807
CDN H712 H H 0.000 -7.254 -6.678 -2.095
CDN C72 C CH2 0.000 -8.399 -8.492 -1.878
CDN H721 H H 0.000 -7.663 -9.107 -2.401
CDN H722 H H 0.000 -9.404 -8.850 -2.113
CDN C73 C CH2 0.000 -8.163 -8.583 -0.369
CDN H731 H H 0.000 -8.899 -7.967 0.152
CDN H732 H H 0.000 -7.159 -8.224 -0.135
CDN C74 C CH2 0.000 -8.304 -10.039 0.082
CDN H741 H H 0.000 -7.568 -10.654 -0.441
CDN H742 H H 0.000 -9.308 -10.396 -0.153
CDN C75 C CH3 0.000 -8.067 -10.131 1.591
CDN H753 H H 0.000 -7.092 -9.784 1.822
CDN H752 H H 0.000 -8.780 -9.534 2.101
CDN H751 H H 0.000 -8.164 -11.138 1.907
CDN OB9 O OH1 0.000 -9.811 -7.414 -4.143
CDN HB91 H H 0.000 -10.462 -6.869 -3.680
CDN OB6 O O2 0.000 -9.434 -3.304 -5.534
CDN CB5 C CH1 0.000 -10.617 -3.342 -6.333
CDN HB51 H H 0.000 -10.392 -2.962 -7.339
CDN OB7 O OH1 0.000 -11.086 -4.689 -6.428
CDN HB7O H H 0.000 -11.284 -5.023 -5.542
CDN C51 C CH2 0.000 -11.697 -2.470 -5.688
CDN H511 H H 0.000 -11.338 -1.441 -5.616
CDN H512 H H 0.000 -11.919 -2.848 -4.688
CDN C52 C CH2 0.000 -12.964 -2.512 -6.544
CDN H521 H H 0.000 -13.321 -3.541 -6.617
CDN H522 H H 0.000 -12.741 -2.134 -7.544
CDN C53 C CH2 0.000 -14.043 -1.641 -5.897
CDN H531 H H 0.000 -13.684 -0.612 -5.824
CDN H532 H H 0.000 -14.265 -2.019 -4.898
CDN C54 C CH2 0.000 -15.311 -1.680 -6.754
CDN H541 H H 0.000 -15.668 -2.710 -6.827
CDN H542 H H 0.000 -15.086 -1.302 -7.753
CDN C55 C CH2 0.000 -16.390 -0.809 -6.108
CDN H551 H H 0.000 -16.031 0.220 -6.036
CDN H552 H H 0.000 -16.613 -1.187 -5.108
CDN C56 C CH2 0.000 -17.658 -0.850 -6.964
CDN H561 H H 0.000 -18.015 -1.879 -7.037
CDN H562 H H 0.000 -17.433 -0.473 -7.964
CDN C57 C CH2 0.000 -18.737 0.022 -6.320
CDN H571 H H 0.000 -18.377 1.050 -6.247
CDN H572 H H 0.000 -18.959 -0.357 -5.320
CDN C58 C CH2 0.000 -20.004 -0.018 -7.176
CDN H581 H H 0.000 -20.361 -1.047 -7.249
CDN H582 H H 0.000 -19.779 0.360 -8.175
CDN C59 C CH2 0.000 -21.083 0.854 -6.530
CDN H591 H H 0.000 -20.724 1.882 -6.457
CDN H592 H H 0.000 -21.305 0.475 -5.530
CDN C60 C CH2 0.000 -22.351 0.813 -7.386
CDN H601 H H 0.000 -22.707 -0.217 -7.459
CDN H602 H H 0.000 -22.126 1.191 -8.386
CDN C61 C CH2 0.000 -23.430 1.684 -6.740
CDN H611 H H 0.000 -23.071 2.713 -6.666
CDN H612 H H 0.000 -23.653 1.305 -5.741
CDN C62 C CH2 0.000 -24.697 1.645 -7.596
CDN H621 H H 0.000 -25.054 0.615 -7.669
CDN H622 H H 0.000 -24.472 2.023 -8.595
CDN C63 C CH2 0.000 -25.777 2.516 -6.950
CDN H631 H H 0.000 -25.418 3.545 -6.878
CDN H632 H H 0.000 -25.999 2.138 -5.950
CDN C64 C CH3 0.000 -27.044 2.475 -7.807
CDN H643 H H 0.000 -26.831 2.842 -8.778
CDN H642 H H 0.000 -27.395 1.477 -7.878
CDN H641 H H 0.000 -27.795 3.078 -7.362
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
CDN OA3 n/a PA1 START
CDN PA1 OA3 OA2 .
CDN OA4 PA1 . .
CDN OA5 PA1 CA3 .
CDN CA3 OA5 CA4 .
CDN HA31 CA3 . .
CDN HA32 CA3 . .
CDN CA4 CA3 CA6 .
CDN HA41 CA4 . .
CDN OA6 CA4 CA5 .
CDN CA5 OA6 OA7 .
CDN HA51 CA5 . .
CDN C11 CA5 C12 .
CDN H111 C11 . .
CDN H112 C11 . .
CDN C12 C11 C13 .
CDN H121 C12 . .
CDN H122 C12 . .
CDN C13 C12 C14 .
CDN H131 C13 . .
CDN H132 C13 . .
CDN C14 C13 C15 .
CDN H141 C14 . .
CDN H142 C14 . .
CDN C15 C14 C16 .
CDN H151 C15 . .
CDN H152 C15 . .
CDN C16 C15 C17 .
CDN H161 C16 . .
CDN H162 C16 . .
CDN C17 C16 C18 .
CDN H171 C17 . .
CDN H172 C17 . .
CDN C18 C17 C19 .
CDN H181 C18 . .
CDN H182 C18 . .
CDN C19 C18 C20 .
CDN H191 C19 . .
CDN H192 C19 . .
CDN C20 C19 C21 .
CDN H201 C20 . .
CDN H202 C20 . .
CDN C21 C20 C22 .
CDN H211 C21 . .
CDN H212 C21 . .
CDN C22 C21 C23 .
CDN H221 C22 . .
CDN H222 C22 . .
CDN C23 C22 C24 .
CDN H231 C23 . .
CDN H232 C23 . .
CDN C24 C23 H241 .
CDN H243 C24 . .
CDN H242 C24 . .
CDN H241 C24 . .
CDN OA7 CA5 HA7O .
CDN HA7O OA7 . .
CDN CA6 CA4 OA8 .
CDN HA61 CA6 . .
CDN HA62 CA6 . .
CDN OA8 CA6 CA7 .
CDN CA7 OA8 OA9 .
CDN HA71 CA7 . .
CDN C31 CA7 C32 .
CDN H311 C31 . .
CDN H312 C31 . .
CDN C32 C31 C33 .
CDN H321 C32 . .
CDN H322 C32 . .
CDN C33 C32 C34 .
CDN H331 C33 . .
CDN H332 C33 . .
CDN C34 C33 C35 .
CDN H341 C34 . .
CDN H342 C34 . .
CDN C35 C34 C36 .
CDN H351 C35 . .
CDN H352 C35 . .
CDN C36 C35 C37 .
CDN H361 C36 . .
CDN H362 C36 . .
CDN C37 C36 C38 .
CDN H371 C37 . .
CDN H372 C37 . .
CDN C38 C37 C39 .
CDN H381 C38 . .
CDN H382 C38 . .
CDN C39 C38 C40 .
CDN H391 C39 . .
CDN H392 C39 . .
CDN C40 C39 C41 .
CDN H401 C40 . .
CDN H402 C40 . .
CDN C41 C40 C42 .
CDN H411 C41 . .
CDN H412 C41 . .
CDN C42 C41 H421 .
CDN H423 C42 . .
CDN H422 C42 . .
CDN H421 C42 . .
CDN OA9 CA7 HA91 .
CDN HA91 OA9 . .
CDN OA2 PA1 CA2 .
CDN CA2 OA2 C1 .
CDN HA21 CA2 . .
CDN HA22 CA2 . .
CDN C1 CA2 CB2 .
CDN HC11 C1 . .
CDN O1 C1 HO11 .
CDN HO11 O1 . .
CDN CB2 C1 OB2 .
CDN HB21 CB2 . .
CDN HB22 CB2 . .
CDN OB2 CB2 PB2 .
CDN PB2 OB2 OB5 .
CDN OB3 PB2 . .
CDN OB4 PB2 . .
CDN OB5 PB2 CB3 .
CDN CB3 OB5 CB4 .
CDN HB32 CB3 . .
CDN HB33 CB3 . .
CDN CB4 CB3 OB6 .
CDN HB41 CB4 . .
CDN CB6 CB4 OB8 .
CDN HB61 CB6 . .
CDN HB62 CB6 . .
CDN OB8 CB6 CB7 .
CDN CB7 OB8 OB9 .
CDN HB71 CB7 . .
CDN C71 CB7 C72 .
CDN H711 C71 . .
CDN H712 C71 . .
CDN C72 C71 C73 .
CDN H721 C72 . .
CDN H722 C72 . .
CDN C73 C72 C74 .
CDN H731 C73 . .
CDN H732 C73 . .
CDN C74 C73 C75 .
CDN H741 C74 . .
CDN H742 C74 . .
CDN C75 C74 H751 .
CDN H753 C75 . .
CDN H752 C75 . .
CDN H751 C75 . .
CDN OB9 CB7 HB91 .
CDN HB91 OB9 . .
CDN OB6 CB4 CB5 .
CDN CB5 OB6 C51 .
CDN HB51 CB5 . .
CDN OB7 CB5 HB7O .
CDN HB7O OB7 . .
CDN C51 CB5 C52 .
CDN H511 C51 . .
CDN H512 C51 . .
CDN C52 C51 C53 .
CDN H521 C52 . .
CDN H522 C52 . .
CDN C53 C52 C54 .
CDN H531 C53 . .
CDN H532 C53 . .
CDN C54 C53 C55 .
CDN H541 C54 . .
CDN H542 C54 . .
CDN C55 C54 C56 .
CDN H551 C55 . .
CDN H552 C55 . .
CDN C56 C55 C57 .
CDN H561 C56 . .
CDN H562 C56 . .
CDN C57 C56 C58 .
CDN H571 C57 . .
CDN H572 C57 . .
CDN C58 C57 C59 .
CDN H581 C58 . .
CDN H582 C58 . .
CDN C59 C58 C60 .
CDN H591 C59 . .
CDN H592 C59 . .
CDN C60 C59 C61 .
CDN H601 C60 . .
CDN H602 C60 . .
CDN C61 C60 C62 .
CDN H611 C61 . .
CDN H612 C61 . .
CDN C62 C61 C63 .
CDN H621 C62 . .
CDN H622 C62 . .
CDN C63 C62 C64 .
CDN H631 C63 . .
CDN H632 C63 . .
CDN C64 C63 H641 .
CDN H643 C64 . .
CDN H642 C64 . .
CDN H641 C64 . 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
CDN OB5 PB2 single 1.610 0.020
CDN PB2 OB2 single 1.610 0.020
CDN OB3 PB2 deloc 1.510 0.020
CDN OB4 PB2 deloc 1.510 0.020
CDN O1 C1 single 1.432 0.020
CDN HO11 O1 single 0.967 0.020
CDN CB3 OB5 single 1.426 0.020
CDN OB2 CB2 single 1.426 0.020
CDN CB2 C1 single 1.524 0.020
CDN HB21 CB2 single 1.092 0.020
CDN HB22 CB2 single 1.092 0.020
CDN C1 CA2 single 1.524 0.020
CDN HC11 C1 single 1.099 0.020
CDN CB4 CB3 single 1.524 0.020
CDN HB32 CB3 single 1.092 0.020
CDN HB33 CB3 single 1.092 0.020
CDN CB6 CB4 single 1.524 0.020
CDN OB6 CB4 single 1.426 0.020
CDN HB41 CB4 single 1.099 0.020
CDN OB8 CB6 single 1.426 0.020
CDN HB61 CB6 single 1.092 0.020
CDN HB62 CB6 single 1.092 0.020
CDN CB7 OB8 single 1.426 0.020
CDN OB9 CB7 single 1.432 0.020
CDN HB91 OB9 single 0.967 0.020
CDN C71 CB7 single 1.524 0.020
CDN HB71 CB7 single 1.099 0.020
CDN C72 C71 single 1.524 0.020
CDN H711 C71 single 1.092 0.020
CDN H712 C71 single 1.092 0.020
CDN C73 C72 single 1.524 0.020
CDN H721 C72 single 1.092 0.020
CDN H722 C72 single 1.092 0.020
CDN C74 C73 single 1.524 0.020
CDN H731 C73 single 1.092 0.020
CDN H732 C73 single 1.092 0.020
CDN C75 C74 single 1.513 0.020
CDN H741 C74 single 1.092 0.020
CDN H742 C74 single 1.092 0.020
CDN H751 C75 single 1.059 0.020
CDN H752 C75 single 1.059 0.020
CDN H753 C75 single 1.059 0.020
CDN CB5 OB6 single 1.426 0.020
CDN OB7 CB5 single 1.432 0.020
CDN HB7O OB7 single 0.967 0.020
CDN C51 CB5 single 1.524 0.020
CDN HB51 CB5 single 1.099 0.020
CDN C52 C51 single 1.524 0.020
CDN H511 C51 single 1.092 0.020
CDN H512 C51 single 1.092 0.020
CDN C53 C52 single 1.524 0.020
CDN H521 C52 single 1.092 0.020
CDN H522 C52 single 1.092 0.020
CDN C54 C53 single 1.524 0.020
CDN H531 C53 single 1.092 0.020
CDN H532 C53 single 1.092 0.020
CDN C55 C54 single 1.524 0.020
CDN H541 C54 single 1.092 0.020
CDN H542 C54 single 1.092 0.020
CDN C56 C55 single 1.524 0.020
CDN H551 C55 single 1.092 0.020
CDN H552 C55 single 1.092 0.020
CDN C57 C56 single 1.524 0.020
CDN H561 C56 single 1.092 0.020
CDN H562 C56 single 1.092 0.020
CDN C58 C57 single 1.524 0.020
CDN H571 C57 single 1.092 0.020
CDN H572 C57 single 1.092 0.020
CDN C59 C58 single 1.524 0.020
CDN H581 C58 single 1.092 0.020
CDN H582 C58 single 1.092 0.020
CDN C60 C59 single 1.524 0.020
CDN H591 C59 single 1.092 0.020
CDN H592 C59 single 1.092 0.020
CDN C61 C60 single 1.524 0.020
CDN H601 C60 single 1.092 0.020
CDN H602 C60 single 1.092 0.020
CDN C62 C61 single 1.524 0.020
CDN H611 C61 single 1.092 0.020
CDN H612 C61 single 1.092 0.020
CDN C63 C62 single 1.524 0.020
CDN H621 C62 single 1.092 0.020
CDN H622 C62 single 1.092 0.020
CDN C64 C63 single 1.513 0.020
CDN H631 C63 single 1.092 0.020
CDN H632 C63 single 1.092 0.020
CDN H641 C64 single 1.059 0.020
CDN H642 C64 single 1.059 0.020
CDN H643 C64 single 1.059 0.020
CDN OA5 PA1 single 1.610 0.020
CDN OA2 PA1 single 1.610 0.020
CDN OA4 PA1 deloc 1.510 0.020
CDN PA1 OA3 deloc 1.510 0.020
CDN CA3 OA5 single 1.426 0.020
CDN CA2 OA2 single 1.426 0.020
CDN HA21 CA2 single 1.092 0.020
CDN HA22 CA2 single 1.092 0.020
CDN CA4 CA3 single 1.524 0.020
CDN HA31 CA3 single 1.092 0.020
CDN HA32 CA3 single 1.092 0.020
CDN CA6 CA4 single 1.524 0.020
CDN OA6 CA4 single 1.426 0.020
CDN HA41 CA4 single 1.099 0.020
CDN OA8 CA6 single 1.426 0.020
CDN HA61 CA6 single 1.092 0.020
CDN HA62 CA6 single 1.092 0.020
CDN CA7 OA8 single 1.426 0.020
CDN OA9 CA7 single 1.432 0.020
CDN HA91 OA9 single 0.967 0.020
CDN C31 CA7 single 1.524 0.020
CDN HA71 CA7 single 1.099 0.020
CDN C32 C31 single 1.524 0.020
CDN H311 C31 single 1.092 0.020
CDN H312 C31 single 1.092 0.020
CDN C33 C32 single 1.524 0.020
CDN H321 C32 single 1.092 0.020
CDN H322 C32 single 1.092 0.020
CDN C34 C33 single 1.524 0.020
CDN H331 C33 single 1.092 0.020
CDN H332 C33 single 1.092 0.020
CDN C35 C34 single 1.524 0.020
CDN H341 C34 single 1.092 0.020
CDN H342 C34 single 1.092 0.020
CDN C36 C35 single 1.524 0.020
CDN H351 C35 single 1.092 0.020
CDN H352 C35 single 1.092 0.020
CDN C37 C36 single 1.524 0.020
CDN H361 C36 single 1.092 0.020
CDN H362 C36 single 1.092 0.020
CDN C38 C37 single 1.524 0.020
CDN H371 C37 single 1.092 0.020
CDN H372 C37 single 1.092 0.020
CDN C39 C38 single 1.524 0.020
CDN H381 C38 single 1.092 0.020
CDN H382 C38 single 1.092 0.020
CDN C40 C39 single 1.524 0.020
CDN H391 C39 single 1.092 0.020
CDN H392 C39 single 1.092 0.020
CDN C41 C40 single 1.524 0.020
CDN H401 C40 single 1.092 0.020
CDN H402 C40 single 1.092 0.020
CDN C42 C41 single 1.513 0.020
CDN H411 C41 single 1.092 0.020
CDN H412 C41 single 1.092 0.020
CDN H421 C42 single 1.059 0.020
CDN H422 C42 single 1.059 0.020
CDN H423 C42 single 1.059 0.020
CDN CA5 OA6 single 1.426 0.020
CDN OA7 CA5 single 1.432 0.020
CDN HA7O OA7 single 0.967 0.020
CDN C11 CA5 single 1.524 0.020
CDN HA51 CA5 single 1.099 0.020
CDN C12 C11 single 1.524 0.020
CDN H111 C11 single 1.092 0.020
CDN H112 C11 single 1.092 0.020
CDN C13 C12 single 1.524 0.020
CDN H121 C12 single 1.092 0.020
CDN H122 C12 single 1.092 0.020
CDN C14 C13 single 1.524 0.020
CDN H131 C13 single 1.092 0.020
CDN H132 C13 single 1.092 0.020
CDN C15 C14 single 1.524 0.020
CDN H141 C14 single 1.092 0.020
CDN H142 C14 single 1.092 0.020
CDN C16 C15 single 1.524 0.020
CDN H151 C15 single 1.092 0.020
CDN H152 C15 single 1.092 0.020
CDN C17 C16 single 1.524 0.020
CDN H161 C16 single 1.092 0.020
CDN H162 C16 single 1.092 0.020
CDN C18 C17 single 1.524 0.020
CDN H171 C17 single 1.092 0.020
CDN H172 C17 single 1.092 0.020
CDN C19 C18 single 1.524 0.020
CDN H181 C18 single 1.092 0.020
CDN H182 C18 single 1.092 0.020
CDN C20 C19 single 1.524 0.020
CDN H191 C19 single 1.092 0.020
CDN H192 C19 single 1.092 0.020
CDN C21 C20 single 1.524 0.020
CDN H201 C20 single 1.092 0.020
CDN H202 C20 single 1.092 0.020
CDN C22 C21 single 1.524 0.020
CDN H211 C21 single 1.092 0.020
CDN H212 C21 single 1.092 0.020
CDN C23 C22 single 1.524 0.020
CDN H221 C22 single 1.092 0.020
CDN H222 C22 single 1.092 0.020
CDN C24 C23 single 1.513 0.020
CDN H231 C23 single 1.092 0.020
CDN H232 C23 single 1.092 0.020
CDN H241 C24 single 1.059 0.020
CDN H242 C24 single 1.059 0.020
CDN H243 C24 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
CDN OA3 PA1 OA4 119.900 3.000
CDN OA3 PA1 OA5 108.200 3.000
CDN OA3 PA1 OA2 108.200 3.000
CDN OA4 PA1 OA5 108.200 3.000
CDN OA4 PA1 OA2 108.200 3.000
CDN OA5 PA1 OA2 102.600 3.000
CDN PA1 OA5 CA3 120.500 3.000
CDN OA5 CA3 HA31 109.470 3.000
CDN OA5 CA3 HA32 109.470 3.000
CDN OA5 CA3 CA4 109.470 3.000
CDN HA31 CA3 HA32 107.900 3.000
CDN HA31 CA3 CA4 109.470 3.000
CDN HA32 CA3 CA4 109.470 3.000
CDN CA3 CA4 HA41 108.340 3.000
CDN CA3 CA4 OA6 109.470 3.000
CDN CA3 CA4 CA6 109.470 3.000
CDN HA41 CA4 OA6 109.470 3.000
CDN HA41 CA4 CA6 108.340 3.000
CDN OA6 CA4 CA6 109.470 3.000
CDN CA4 OA6 CA5 111.800 3.000
CDN OA6 CA5 HA51 109.470 3.000
CDN OA6 CA5 C11 109.470 3.000
CDN OA6 CA5 OA7 109.470 3.000
CDN HA51 CA5 C11 108.340 3.000
CDN HA51 CA5 OA7 109.470 3.000
CDN C11 CA5 OA7 109.470 3.000
CDN CA5 C11 H111 109.470 3.000
CDN CA5 C11 H112 109.470 3.000
CDN CA5 C11 C12 111.000 3.000
CDN H111 C11 H112 107.900 3.000
CDN H111 C11 C12 109.470 3.000
CDN H112 C11 C12 109.470 3.000
CDN C11 C12 H121 109.470 3.000
CDN C11 C12 H122 109.470 3.000
CDN C11 C12 C13 111.000 3.000
CDN H121 C12 H122 107.900 3.000
CDN H121 C12 C13 109.470 3.000
CDN H122 C12 C13 109.470 3.000
CDN C12 C13 H131 109.470 3.000
CDN C12 C13 H132 109.470 3.000
CDN C12 C13 C14 111.000 3.000
CDN H131 C13 H132 107.900 3.000
CDN H131 C13 C14 109.470 3.000
CDN H132 C13 C14 109.470 3.000
CDN C13 C14 H141 109.470 3.000
CDN C13 C14 H142 109.470 3.000
CDN C13 C14 C15 111.000 3.000
CDN H141 C14 H142 107.900 3.000
CDN H141 C14 C15 109.470 3.000
CDN H142 C14 C15 109.470 3.000
CDN C14 C15 H151 109.470 3.000
CDN C14 C15 H152 109.470 3.000
CDN C14 C15 C16 111.000 3.000
CDN H151 C15 H152 107.900 3.000
CDN H151 C15 C16 109.470 3.000
CDN H152 C15 C16 109.470 3.000
CDN C15 C16 H161 109.470 3.000
CDN C15 C16 H162 109.470 3.000
CDN C15 C16 C17 111.000 3.000
CDN H161 C16 H162 107.900 3.000
CDN H161 C16 C17 109.470 3.000
CDN H162 C16 C17 109.470 3.000
CDN C16 C17 H171 109.470 3.000
CDN C16 C17 H172 109.470 3.000
CDN C16 C17 C18 111.000 3.000
CDN H171 C17 H172 107.900 3.000
CDN H171 C17 C18 109.470 3.000
CDN H172 C17 C18 109.470 3.000
CDN C17 C18 H181 109.470 3.000
CDN C17 C18 H182 109.470 3.000
CDN C17 C18 C19 111.000 3.000
CDN H181 C18 H182 107.900 3.000
CDN H181 C18 C19 109.470 3.000
CDN H182 C18 C19 109.470 3.000
CDN C18 C19 H191 109.470 3.000
CDN C18 C19 H192 109.470 3.000
CDN C18 C19 C20 111.000 3.000
CDN H191 C19 H192 107.900 3.000
CDN H191 C19 C20 109.470 3.000
CDN H192 C19 C20 109.470 3.000
CDN C19 C20 H201 109.470 3.000
CDN C19 C20 H202 109.470 3.000
CDN C19 C20 C21 111.000 3.000
CDN H201 C20 H202 107.900 3.000
CDN H201 C20 C21 109.470 3.000
CDN H202 C20 C21 109.470 3.000
CDN C20 C21 H211 109.470 3.000
CDN C20 C21 H212 109.470 3.000
CDN C20 C21 C22 111.000 3.000
CDN H211 C21 H212 107.900 3.000
CDN H211 C21 C22 109.470 3.000
CDN H212 C21 C22 109.470 3.000
CDN C21 C22 H221 109.470 3.000
CDN C21 C22 H222 109.470 3.000
CDN C21 C22 C23 111.000 3.000
CDN H221 C22 H222 107.900 3.000
CDN H221 C22 C23 109.470 3.000
CDN H222 C22 C23 109.470 3.000
CDN C22 C23 H231 109.470 3.000
CDN C22 C23 H232 109.470 3.000
CDN C22 C23 C24 111.000 3.000
CDN H231 C23 H232 107.900 3.000
CDN H231 C23 C24 109.470 3.000
CDN H232 C23 C24 109.470 3.000
CDN C23 C24 H243 109.470 3.000
CDN C23 C24 H242 109.470 3.000
CDN C23 C24 H241 109.470 3.000
CDN H243 C24 H242 109.470 3.000
CDN H243 C24 H241 109.470 3.000
CDN H242 C24 H241 109.470 3.000
CDN CA5 OA7 HA7O 109.470 3.000
CDN CA4 CA6 HA61 109.470 3.000
CDN CA4 CA6 HA62 109.470 3.000
CDN CA4 CA6 OA8 109.470 3.000
CDN HA61 CA6 HA62 107.900 3.000
CDN HA61 CA6 OA8 109.470 3.000
CDN HA62 CA6 OA8 109.470 3.000
CDN CA6 OA8 CA7 111.800 3.000
CDN OA8 CA7 HA71 109.470 3.000
CDN OA8 CA7 C31 109.470 3.000
CDN OA8 CA7 OA9 109.470 3.000
CDN HA71 CA7 C31 108.340 3.000
CDN HA71 CA7 OA9 109.470 3.000
CDN C31 CA7 OA9 109.470 3.000
CDN CA7 C31 H311 109.470 3.000
CDN CA7 C31 H312 109.470 3.000
CDN CA7 C31 C32 111.000 3.000
CDN H311 C31 H312 107.900 3.000
CDN H311 C31 C32 109.470 3.000
CDN H312 C31 C32 109.470 3.000
CDN C31 C32 H321 109.470 3.000
CDN C31 C32 H322 109.470 3.000
CDN C31 C32 C33 111.000 3.000
CDN H321 C32 H322 107.900 3.000
CDN H321 C32 C33 109.470 3.000
CDN H322 C32 C33 109.470 3.000
CDN C32 C33 H331 109.470 3.000
CDN C32 C33 H332 109.470 3.000
CDN C32 C33 C34 111.000 3.000
CDN H331 C33 H332 107.900 3.000
CDN H331 C33 C34 109.470 3.000
CDN H332 C33 C34 109.470 3.000
CDN C33 C34 H341 109.470 3.000
CDN C33 C34 H342 109.470 3.000
CDN C33 C34 C35 111.000 3.000
CDN H341 C34 H342 107.900 3.000
CDN H341 C34 C35 109.470 3.000
CDN H342 C34 C35 109.470 3.000
CDN C34 C35 H351 109.470 3.000
CDN C34 C35 H352 109.470 3.000
CDN C34 C35 C36 111.000 3.000
CDN H351 C35 H352 107.900 3.000
CDN H351 C35 C36 109.470 3.000
CDN H352 C35 C36 109.470 3.000
CDN C35 C36 H361 109.470 3.000
CDN C35 C36 H362 109.470 3.000
CDN C35 C36 C37 111.000 3.000
CDN H361 C36 H362 107.900 3.000
CDN H361 C36 C37 109.470 3.000
CDN H362 C36 C37 109.470 3.000
CDN C36 C37 H371 109.470 3.000
CDN C36 C37 H372 109.470 3.000
CDN C36 C37 C38 111.000 3.000
CDN H371 C37 H372 107.900 3.000
CDN H371 C37 C38 109.470 3.000
CDN H372 C37 C38 109.470 3.000
CDN C37 C38 H381 109.470 3.000
CDN C37 C38 H382 109.470 3.000
CDN C37 C38 C39 111.000 3.000
CDN H381 C38 H382 107.900 3.000
CDN H381 C38 C39 109.470 3.000
CDN H382 C38 C39 109.470 3.000
CDN C38 C39 H391 109.470 3.000
CDN C38 C39 H392 109.470 3.000
CDN C38 C39 C40 111.000 3.000
CDN H391 C39 H392 107.900 3.000
CDN H391 C39 C40 109.470 3.000
CDN H392 C39 C40 109.470 3.000
CDN C39 C40 H401 109.470 3.000
CDN C39 C40 H402 109.470 3.000
CDN C39 C40 C41 111.000 3.000
CDN H401 C40 H402 107.900 3.000
CDN H401 C40 C41 109.470 3.000
CDN H402 C40 C41 109.470 3.000
CDN C40 C41 H411 109.470 3.000
CDN C40 C41 H412 109.470 3.000
CDN C40 C41 C42 111.000 3.000
CDN H411 C41 H412 107.900 3.000
CDN H411 C41 C42 109.470 3.000
CDN H412 C41 C42 109.470 3.000
CDN C41 C42 H423 109.470 3.000
CDN C41 C42 H422 109.470 3.000
CDN C41 C42 H421 109.470 3.000
CDN H423 C42 H422 109.470 3.000
CDN H423 C42 H421 109.470 3.000
CDN H422 C42 H421 109.470 3.000
CDN CA7 OA9 HA91 109.470 3.000
CDN PA1 OA2 CA2 120.500 3.000
CDN OA2 CA2 HA21 109.470 3.000
CDN OA2 CA2 HA22 109.470 3.000
CDN OA2 CA2 C1 109.470 3.000
CDN HA21 CA2 HA22 107.900 3.000
CDN HA21 CA2 C1 109.470 3.000
CDN HA22 CA2 C1 109.470 3.000
CDN CA2 C1 HC11 108.340 3.000
CDN CA2 C1 O1 109.470 3.000
CDN CA2 C1 CB2 109.470 3.000
CDN HC11 C1 O1 109.470 3.000
CDN HC11 C1 CB2 108.340 3.000
CDN O1 C1 CB2 109.470 3.000
CDN C1 O1 HO11 109.470 3.000
CDN C1 CB2 HB21 109.470 3.000
CDN C1 CB2 HB22 109.470 3.000
CDN C1 CB2 OB2 109.470 3.000
CDN HB21 CB2 HB22 107.900 3.000
CDN HB21 CB2 OB2 109.470 3.000
CDN HB22 CB2 OB2 109.470 3.000
CDN CB2 OB2 PB2 120.500 3.000
CDN OB2 PB2 OB3 108.200 3.000
CDN OB2 PB2 OB4 108.200 3.000
CDN OB2 PB2 OB5 102.600 3.000
CDN OB3 PB2 OB4 119.900 3.000
CDN OB3 PB2 OB5 108.200 3.000
CDN OB4 PB2 OB5 108.200 3.000
CDN PB2 OB5 CB3 120.500 3.000
CDN OB5 CB3 HB32 109.470 3.000
CDN OB5 CB3 HB33 109.470 3.000
CDN OB5 CB3 CB4 109.470 3.000
CDN HB32 CB3 HB33 107.900 3.000
CDN HB32 CB3 CB4 109.470 3.000
CDN HB33 CB3 CB4 109.470 3.000
CDN CB3 CB4 HB41 108.340 3.000
CDN CB3 CB4 CB6 109.470 3.000
CDN CB3 CB4 OB6 109.470 3.000
CDN HB41 CB4 CB6 108.340 3.000
CDN HB41 CB4 OB6 109.470 3.000
CDN CB6 CB4 OB6 109.470 3.000
CDN CB4 CB6 HB61 109.470 3.000
CDN CB4 CB6 HB62 109.470 3.000
CDN CB4 CB6 OB8 109.470 3.000
CDN HB61 CB6 HB62 107.900 3.000
CDN HB61 CB6 OB8 109.470 3.000
CDN HB62 CB6 OB8 109.470 3.000
CDN CB6 OB8 CB7 111.800 3.000
CDN OB8 CB7 HB71 109.470 3.000
CDN OB8 CB7 C71 109.470 3.000
CDN OB8 CB7 OB9 109.470 3.000
CDN HB71 CB7 C71 108.340 3.000
CDN HB71 CB7 OB9 109.470 3.000
CDN C71 CB7 OB9 109.470 3.000
CDN CB7 C71 H711 109.470 3.000
CDN CB7 C71 H712 109.470 3.000
CDN CB7 C71 C72 111.000 3.000
CDN H711 C71 H712 107.900 3.000
CDN H711 C71 C72 109.470 3.000
CDN H712 C71 C72 109.470 3.000
CDN C71 C72 H721 109.470 3.000
CDN C71 C72 H722 109.470 3.000
CDN C71 C72 C73 111.000 3.000
CDN H721 C72 H722 107.900 3.000
CDN H721 C72 C73 109.470 3.000
CDN H722 C72 C73 109.470 3.000
CDN C72 C73 H731 109.470 3.000
CDN C72 C73 H732 109.470 3.000
CDN C72 C73 C74 111.000 3.000
CDN H731 C73 H732 107.900 3.000
CDN H731 C73 C74 109.470 3.000
CDN H732 C73 C74 109.470 3.000
CDN C73 C74 H741 109.470 3.000
CDN C73 C74 H742 109.470 3.000
CDN C73 C74 C75 111.000 3.000
CDN H741 C74 H742 107.900 3.000
CDN H741 C74 C75 109.470 3.000
CDN H742 C74 C75 109.470 3.000
CDN C74 C75 H753 109.470 3.000
CDN C74 C75 H752 109.470 3.000
CDN C74 C75 H751 109.470 3.000
CDN H753 C75 H752 109.470 3.000
CDN H753 C75 H751 109.470 3.000
CDN H752 C75 H751 109.470 3.000
CDN CB7 OB9 HB91 109.470 3.000
CDN CB4 OB6 CB5 111.800 3.000
CDN OB6 CB5 HB51 109.470 3.000
CDN OB6 CB5 OB7 109.470 3.000
CDN OB6 CB5 C51 109.470 3.000
CDN HB51 CB5 OB7 109.470 3.000
CDN HB51 CB5 C51 108.340 3.000
CDN OB7 CB5 C51 109.470 3.000
CDN CB5 OB7 HB7O 109.470 3.000
CDN CB5 C51 H511 109.470 3.000
CDN CB5 C51 H512 109.470 3.000
CDN CB5 C51 C52 111.000 3.000
CDN H511 C51 H512 107.900 3.000
CDN H511 C51 C52 109.470 3.000
CDN H512 C51 C52 109.470 3.000
CDN C51 C52 H521 109.470 3.000
CDN C51 C52 H522 109.470 3.000
CDN C51 C52 C53 111.000 3.000
CDN H521 C52 H522 107.900 3.000
CDN H521 C52 C53 109.470 3.000
CDN H522 C52 C53 109.470 3.000
CDN C52 C53 H531 109.470 3.000
CDN C52 C53 H532 109.470 3.000
CDN C52 C53 C54 111.000 3.000
CDN H531 C53 H532 107.900 3.000
CDN H531 C53 C54 109.470 3.000
CDN H532 C53 C54 109.470 3.000
CDN C53 C54 H541 109.470 3.000
CDN C53 C54 H542 109.470 3.000
CDN C53 C54 C55 111.000 3.000
CDN H541 C54 H542 107.900 3.000
CDN H541 C54 C55 109.470 3.000
CDN H542 C54 C55 109.470 3.000
CDN C54 C55 H551 109.470 3.000
CDN C54 C55 H552 109.470 3.000
CDN C54 C55 C56 111.000 3.000
CDN H551 C55 H552 107.900 3.000
CDN H551 C55 C56 109.470 3.000
CDN H552 C55 C56 109.470 3.000
CDN C55 C56 H561 109.470 3.000
CDN C55 C56 H562 109.470 3.000
CDN C55 C56 C57 111.000 3.000
CDN H561 C56 H562 107.900 3.000
CDN H561 C56 C57 109.470 3.000
CDN H562 C56 C57 109.470 3.000
CDN C56 C57 H571 109.470 3.000
CDN C56 C57 H572 109.470 3.000
CDN C56 C57 C58 111.000 3.000
CDN H571 C57 H572 107.900 3.000
CDN H571 C57 C58 109.470 3.000
CDN H572 C57 C58 109.470 3.000
CDN C57 C58 H581 109.470 3.000
CDN C57 C58 H582 109.470 3.000
CDN C57 C58 C59 111.000 3.000
CDN H581 C58 H582 107.900 3.000
CDN H581 C58 C59 109.470 3.000
CDN H582 C58 C59 109.470 3.000
CDN C58 C59 H591 109.470 3.000
CDN C58 C59 H592 109.470 3.000
CDN C58 C59 C60 111.000 3.000
CDN H591 C59 H592 107.900 3.000
CDN H591 C59 C60 109.470 3.000
CDN H592 C59 C60 109.470 3.000
CDN C59 C60 H601 109.470 3.000
CDN C59 C60 H602 109.470 3.000
CDN C59 C60 C61 111.000 3.000
CDN H601 C60 H602 107.900 3.000
CDN H601 C60 C61 109.470 3.000
CDN H602 C60 C61 109.470 3.000
CDN C60 C61 H611 109.470 3.000
CDN C60 C61 H612 109.470 3.000
CDN C60 C61 C62 111.000 3.000
CDN H611 C61 H612 107.900 3.000
CDN H611 C61 C62 109.470 3.000
CDN H612 C61 C62 109.470 3.000
CDN C61 C62 H621 109.470 3.000
CDN C61 C62 H622 109.470 3.000
CDN C61 C62 C63 111.000 3.000
CDN H621 C62 H622 107.900 3.000
CDN H621 C62 C63 109.470 3.000
CDN H622 C62 C63 109.470 3.000
CDN C62 C63 H631 109.470 3.000
CDN C62 C63 H632 109.470 3.000
CDN C62 C63 C64 111.000 3.000
CDN H631 C63 H632 107.900 3.000
CDN H631 C63 C64 109.470 3.000
CDN H632 C63 C64 109.470 3.000
CDN C63 C64 H643 109.470 3.000
CDN C63 C64 H642 109.470 3.000
CDN C63 C64 H641 109.470 3.000
CDN H643 C64 H642 109.470 3.000
CDN H643 C64 H641 109.470 3.000
CDN H642 C64 H641 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
CDN var_1 OA3 PA1 OA5 CA3 -60.043 20.000 1
CDN var_2 PA1 OA5 CA3 CA4 -179.979 20.000 1
CDN var_3 OA5 CA3 CA4 CA6 -179.984 20.000 3
CDN var_4 CA3 CA4 OA6 CA5 150.022 20.000 1
CDN var_5 CA4 OA6 CA5 OA7 -60.008 20.000 1
CDN var_6 OA6 CA5 C11 C12 -179.991 20.000 3
CDN var_7 CA5 C11 C12 C13 180.000 20.000 3
CDN var_8 C11 C12 C13 C14 179.986 20.000 3
CDN var_9 C12 C13 C14 C15 179.964 20.000 3
CDN var_10 C13 C14 C15 C16 -180.000 20.000 3
CDN var_11 C14 C15 C16 C17 -179.964 20.000 3
CDN var_12 C15 C16 C17 C18 -179.986 20.000 3
CDN var_13 C16 C17 C18 C19 179.989 20.000 3
CDN var_14 C17 C18 C19 C20 179.975 20.000 3
CDN var_15 C18 C19 C20 C21 180.000 20.000 3
CDN var_16 C19 C20 C21 C22 -179.951 20.000 3
CDN var_17 C20 C21 C22 C23 180.000 20.000 3
CDN var_18 C21 C22 C23 C24 179.964 20.000 3
CDN var_19 C22 C23 C24 H241 -179.995 20.000 3
CDN var_20 OA6 CA5 OA7 HA7O -59.911 20.000 1
CDN var_21 CA3 CA4 CA6 OA8 60.042 20.000 3
CDN var_22 CA4 CA6 OA8 CA7 -179.998 20.000 1
CDN var_23 CA6 OA8 CA7 OA9 -60.062 20.000 1
CDN var_24 OA8 CA7 C31 C32 179.949 20.000 3
CDN var_25 CA7 C31 C32 C33 -179.983 20.000 3
CDN var_26 C31 C32 C33 C34 -179.968 20.000 3
CDN var_27 C32 C33 C34 C35 180.000 20.000 3
CDN var_28 C33 C34 C35 C36 180.000 20.000 3
CDN var_29 C34 C35 C36 C37 180.000 20.000 3
CDN var_30 C35 C36 C37 C38 180.000 20.000 3
CDN var_31 C36 C37 C38 C39 179.983 20.000 3
CDN var_32 C37 C38 C39 C40 180.000 20.000 3
CDN var_33 C38 C39 C40 C41 -179.983 20.000 3
CDN var_34 C39 C40 C41 C42 179.968 20.000 3
CDN var_35 C40 C41 C42 H421 179.969 20.000 3
CDN var_36 OA8 CA7 OA9 HA91 -60.019 20.000 1
CDN var_37 OA3 PA1 OA2 CA2 60.010 20.000 1
CDN var_38 PA1 OA2 CA2 C1 -179.978 20.000 1
CDN var_39 OA2 CA2 C1 CB2 -179.990 20.000 3
CDN var_40 CA2 C1 O1 HO11 59.986 20.000 1
CDN var_41 CA2 C1 CB2 OB2 -179.996 20.000 3
CDN var_42 C1 CB2 OB2 PB2 179.996 20.000 1
CDN var_43 CB2 OB2 PB2 OB5 179.975 20.000 1
CDN var_44 OB2 PB2 OB5 CB3 179.985 20.000 1
CDN var_45 PB2 OB5 CB3 CB4 179.992 20.000 1
CDN var_46 OB5 CB3 CB4 OB6 60.009 20.000 3
CDN var_47 CB3 CB4 CB6 OB8 60.006 20.000 3
CDN var_48 CB4 CB6 OB8 CB7 -179.967 20.000 1
CDN var_49 CB6 OB8 CB7 OB9 -60.047 20.000 1
CDN var_50 OB8 CB7 C71 C72 179.959 20.000 3
CDN var_51 CB7 C71 C72 C73 -179.977 20.000 3
CDN var_52 C71 C72 C73 C74 180.000 20.000 3
CDN var_53 C72 C73 C74 C75 179.983 20.000 3
CDN var_54 C73 C74 C75 H751 179.995 20.000 3
CDN var_55 OB8 CB7 OB9 HB91 -60.034 20.000 1
CDN var_56 CB3 CB4 OB6 CB5 150.010 20.000 1
CDN var_57 CB4 OB6 CB5 C51 -179.977 20.000 1
CDN var_58 OB6 CB5 OB7 HB7O 59.963 20.000 1
CDN var_59 OB6 CB5 C51 C52 -179.974 20.000 3
CDN var_60 CB5 C51 C52 C53 179.954 20.000 3
CDN var_61 C51 C52 C53 C54 179.948 20.000 3
CDN var_62 C52 C53 C54 C55 -179.980 20.000 3
CDN var_63 C53 C54 C55 C56 -179.974 20.000 3
CDN var_64 C54 C55 C56 C57 -179.971 20.000 3
CDN var_65 C55 C56 C57 C58 179.965 20.000 3
CDN var_66 C56 C57 C58 C59 179.971 20.000 3
CDN var_67 C57 C58 C59 C60 -179.965 20.000 3
CDN var_68 C58 C59 C60 C61 179.972 20.000 3
CDN var_69 C59 C60 C61 C62 179.965 20.000 3
CDN var_70 C60 C61 C62 C63 -179.972 20.000 3
CDN var_71 C61 C62 C63 C64 -179.965 20.000 3
CDN var_72 C62 C63 C64 H641 -179.985 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
CDN chir_01 C1 O1 CB2 CA2 negativ
CDN chir_02 CB4 CB3 CB6 OB6 negativ
CDN chir_03 CB7 OB8 OB9 C71 positiv
CDN chir_04 CB5 OB6 OB7 C51 negativ
CDN chir_05 CA4 CA3 CA6 OA6 negativ
CDN chir_06 CA7 OA8 OA9 C31 positiv
CDN chir_07 CA5 OA6 OA7 C11 positiv
# ------------------------------------------------------
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