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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
PDK PDK '"(10S,13R)-3-{2-[{2-[bis(carboxymeth' non-polymer 151 69 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDK
#
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
PDK OXT O OC -0.500 0.000 0.000 0.000
PDK C C C 0.000 -0.526 0.567 0.983
PDK O O OC -0.500 -0.795 -0.089 2.014
PDK CA C CH2 0.000 -0.830 2.042 0.928
PDK H1A H H 0.000 -1.461 2.251 0.062
PDK H2A H H 0.000 0.103 2.602 0.841
PDK N N NT 0.000 -1.532 2.443 2.155
PDK CBP C CH2 0.000 -0.682 2.247 3.336
PDK H1BP H H 0.000 -0.324 1.216 3.358
PDK H2BP H H 0.000 -1.262 2.449 4.238
PDK CBR C CH2 0.000 0.512 3.201 3.269
PDK H1BR H H 0.000 0.152 4.232 3.246
PDK H2BR H H 0.000 1.090 2.998 2.366
PDK NCO N NT 0.000 1.362 3.005 4.451
PDK CBX C CH2 0.000 2.384 4.057 4.546
PDK H2BX H H 0.000 2.826 4.224 3.562
PDK H1BX H H 0.000 3.162 3.747 5.246
PDK CCH C C 0.000 1.746 5.333 5.035
PDK OAM O OC -0.500 0.545 5.337 5.386
PDK OAE O OC -0.500 2.417 6.387 5.087
PDK CBW C CH2 0.000 1.981 1.672 4.439
PDK H2BW H H 0.000 2.797 1.657 3.714
PDK H1BW H H 0.000 1.233 0.927 4.160
PDK CCG C C 0.000 2.520 1.356 5.810
PDK OAL O OC -0.500 3.182 0.311 5.996
PDK OAD O OC -0.500 2.306 2.139 6.762
PDK CBQ C CH2 0.000 -2.803 1.721 2.295
PDK H1BQ H H 0.000 -3.163 1.814 3.322
PDK H2BQ H H 0.000 -2.649 0.666 2.058
PDK CBS C CH2 0.000 -3.836 2.315 1.335
PDK H1BS H H 0.000 -3.460 2.250 0.312
PDK H2BS H H 0.000 -4.011 3.361 1.592
PDK NCP N NT 0.000 -5.095 1.564 1.444
PDK CBY C CH2 0.000 -4.928 0.184 0.969
PDK H2BY H H 0.000 -4.009 -0.235 1.386
PDK H1BY H H 0.000 -4.866 0.180 -0.121
PDK CCI C C 0.000 -6.105 -0.645 1.410
PDK OAN O OC -0.500 -6.174 -1.853 1.092
PDK OAF O OC -0.500 -7.015 -0.126 2.095
PDK CBZ C CH2 0.000 -6.178 2.243 0.721
PDK H1BZ H H 0.000 -7.014 1.554 0.587
PDK H2BZ H H 0.000 -5.814 2.567 -0.257
PDK CCJ C C 0.000 -6.634 3.443 1.511
PDK OAG O O 0.000 -6.164 3.661 2.607
PDK NCA N NH1 0.000 -7.566 4.271 0.999
PDK HNCA H H 0.000 -7.958 4.088 0.086
PDK CBL C CH2 0.000 -8.011 5.436 1.767
PDK H1BL H H 0.000 -7.158 6.088 1.966
PDK H2BL H H 0.000 -8.443 5.104 2.714
PDK CBM C CH2 0.000 -9.065 6.204 0.966
PDK H1BM H H 0.000 -8.660 6.458 -0.016
PDK H2BM H H 0.000 -9.330 7.120 1.497
PDK OCC O O2 0.000 -10.229 5.389 0.806
PDK PCQ P P 0.000 -11.540 5.879 0.011
PDK OAJ O OP -0.500 -11.157 6.308 -1.356
PDK OAO O OP -0.500 -12.158 7.018 0.733
PDK OCD O O2 0.000 -12.595 4.667 -0.082
PDK CBU C CH2 0.000 -13.818 4.754 -0.817
PDK H1BU H H 0.000 -13.596 4.954 -1.868
PDK H2BU H H 0.000 -14.427 5.566 -0.414
PDK CCM C CH1 0.000 -14.580 3.433 -0.697
PDK HCM H H 0.000 -14.742 3.218 0.368
PDK OCE O O2 -0.500 -13.829 2.291 -1.305
PDK CCL C C 0.000 -13.961 1.136 -0.843
PDK OAI O O -0.500 -14.723 0.935 0.128
PDK CBO C CH2 0.000 -13.204 -0.013 -1.457
PDK H1BO H H 0.000 -12.132 0.180 -1.386
PDK H2BO H H 0.000 -13.486 -0.114 -2.507
PDK CBK C CH2 0.000 -13.543 -1.305 -0.710
PDK H1BK H H 0.000 -14.616 -1.496 -0.781
PDK H2BK H H 0.000 -13.261 -1.203 0.340
PDK CBI C CH2 0.000 -12.773 -2.471 -1.335
PDK H1BI H H 0.000 -11.701 -2.278 -1.264
PDK H2BI H H 0.000 -13.055 -2.571 -2.385
PDK CBG C CH2 0.000 -13.112 -3.763 -0.588
PDK H1BG H H 0.000 -14.185 -3.953 -0.659
PDK H2BG H H 0.000 -12.831 -3.659 0.462
PDK CBE C CH2 0.000 -12.343 -4.929 -1.211
PDK H1BE H H 0.000 -11.270 -4.736 -1.140
PDK H2BE H H 0.000 -12.624 -5.030 -2.262
PDK C44 C CH2 0.000 -12.681 -6.221 -0.465
PDK H144 H H 0.000 -13.754 -6.412 -0.536
PDK H244 H H 0.000 -12.400 -6.118 0.586
PDK C43 C CH2 0.000 -11.912 -7.387 -1.088
PDK H143 H H 0.000 -10.840 -7.194 -1.017
PDK H243 H H 0.000 -12.194 -7.487 -2.138
PDK C42 C CH2 0.000 -12.251 -8.679 -0.341
PDK H75 H H 0.000 -13.324 -8.869 -0.413
PDK H76 H H 0.000 -11.970 -8.576 0.709
PDK C431 C CH2 0.000 -11.482 -9.845 -0.965
PDK H77 H H 0.000 -10.409 -9.653 -0.894
PDK H78 H H 0.000 -11.763 -9.946 -2.015
PDK C441 C CH2 0.000 -11.820 -11.136 -0.218
PDK H79 H H 0.000 -12.893 -11.326 -0.289
PDK H80 H H 0.000 -11.539 -11.033 0.832
PDK C45 C CH2 0.000 -11.052 -12.303 -0.842
PDK H81 H H 0.000 -9.979 -12.111 -0.771
PDK H82 H H 0.000 -11.334 -12.404 -1.892
PDK C46 C CH2 0.000 -11.391 -13.595 -0.095
PDK H83 H H 0.000 -12.464 -13.785 -0.167
PDK H84 H H 0.000 -11.109 -13.492 0.955
PDK C47 C CH3 0.000 -10.621 -14.762 -0.719
PDK H87 H H 0.000 -10.893 -14.864 -1.739
PDK H86 H H 0.000 -9.579 -14.579 -0.651
PDK H85 H H 0.000 -10.854 -15.659 -0.203
PDK CBT C CH2 0.000 -15.943 3.567 -1.379
PDK H1BT H H 0.000 -15.769 3.738 -2.444
PDK H2BT H H 0.000 -16.448 4.435 -0.950
PDK OCB O O2 -0.500 -16.797 2.353 -1.200
PDK CCK C C 0.000 -17.942 2.311 -1.702
PDK OAH O O -0.500 -18.375 3.287 -2.354
PDK CBN C CH2 0.000 -18.801 1.086 -1.520
PDK H1BN H H 0.000 -18.971 0.917 -0.455
PDK H2BN H H 0.000 -18.292 0.219 -1.948
PDK CBJ C CH2 0.000 -20.142 1.292 -2.227
PDK H1BJ H H 0.000 -19.970 1.462 -3.291
PDK H2BJ H H 0.000 -20.649 2.160 -1.798
PDK CBH C CH2 0.000 -21.013 0.049 -2.042
PDK H1BH H H 0.000 -21.183 -0.121 -0.976
PDK H2BH H H 0.000 -20.505 -0.818 -2.470
PDK CBF C CH2 0.000 -22.355 0.256 -2.748
PDK H1BF H H 0.000 -22.182 0.427 -3.813
PDK H2BF H H 0.000 -22.860 1.124 -2.319
PDK CBD C CH2 0.000 -23.226 -0.987 -2.563
PDK H1BD H H 0.000 -23.397 -1.156 -1.498
PDK H2BD H H 0.000 -22.718 -1.854 -2.991
PDK CBB C CH2 0.000 -24.566 -0.781 -3.270
PDK H1BB H H 0.000 -24.393 -0.611 -4.335
PDK H2BB H H 0.000 -25.073 0.087 -2.842
PDK CAZ C CH2 0.000 -25.438 -2.024 -3.086
PDK H1AZ H H 0.000 -25.608 -2.194 -2.020
PDK H2AZ H H 0.000 -24.930 -2.891 -3.514
PDK CAX C CH2 0.000 -26.780 -1.817 -3.792
PDK H1AX H H 0.000 -26.607 -1.646 -4.856
PDK H2AX H H 0.000 -27.286 -0.950 -3.363
PDK C58 C CH2 0.000 -27.651 -3.061 -3.607
PDK H158 H H 0.000 -27.822 -3.231 -2.542
PDK H258 H H 0.000 -27.143 -3.928 -4.035
PDK C59 C CH2 0.000 -28.992 -2.854 -4.314
PDK H159 H H 0.000 -28.819 -2.684 -5.379
PDK H259 H H 0.000 -29.498 -1.986 -3.886
PDK C39 C CH2 0.000 -29.863 -4.097 -4.128
PDK H68 H H 0.000 -30.034 -4.266 -3.063
PDK H69 H H 0.000 -29.356 -4.965 -4.556
PDK C40 C CH2 0.000 -31.205 -3.890 -4.836
PDK H70 H H 0.000 -31.032 -3.720 -5.900
PDK H71 H H 0.000 -31.711 -3.023 -4.407
PDK C41 C CH3 0.000 -32.076 -5.135 -4.651
PDK H74 H H 0.000 -31.587 -5.978 -5.067
PDK H73 H H 0.000 -32.245 -5.302 -3.618
PDK H72 H H 0.000 -33.007 -4.994 -5.139
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
PDK OXT n/a C START
PDK C OXT CA .
PDK O C . .
PDK CA C N .
PDK H1A CA . .
PDK H2A CA . .
PDK N CA CBQ .
PDK CBP N CBR .
PDK H1BP CBP . .
PDK H2BP CBP . .
PDK CBR CBP NCO .
PDK H1BR CBR . .
PDK H2BR CBR . .
PDK NCO CBR CBW .
PDK CBX NCO CCH .
PDK H2BX CBX . .
PDK H1BX CBX . .
PDK CCH CBX OAE .
PDK OAM CCH . .
PDK OAE CCH . .
PDK CBW NCO CCG .
PDK H2BW CBW . .
PDK H1BW CBW . .
PDK CCG CBW OAD .
PDK OAL CCG . .
PDK OAD CCG . .
PDK CBQ N CBS .
PDK H1BQ CBQ . .
PDK H2BQ CBQ . .
PDK CBS CBQ NCP .
PDK H1BS CBS . .
PDK H2BS CBS . .
PDK NCP CBS CBZ .
PDK CBY NCP CCI .
PDK H2BY CBY . .
PDK H1BY CBY . .
PDK CCI CBY OAF .
PDK OAN CCI . .
PDK OAF CCI . .
PDK CBZ NCP CCJ .
PDK H1BZ CBZ . .
PDK H2BZ CBZ . .
PDK CCJ CBZ NCA .
PDK OAG CCJ . .
PDK NCA CCJ CBL .
PDK HNCA NCA . .
PDK CBL NCA CBM .
PDK H1BL CBL . .
PDK H2BL CBL . .
PDK CBM CBL OCC .
PDK H1BM CBM . .
PDK H2BM CBM . .
PDK OCC CBM PCQ .
PDK PCQ OCC OCD .
PDK OAJ PCQ . .
PDK OAO PCQ . .
PDK OCD PCQ CBU .
PDK CBU OCD CCM .
PDK H1BU CBU . .
PDK H2BU CBU . .
PDK CCM CBU CBT .
PDK HCM CCM . .
PDK OCE CCM CCL .
PDK CCL OCE CBO .
PDK OAI CCL . .
PDK CBO CCL CBK .
PDK H1BO CBO . .
PDK H2BO CBO . .
PDK CBK CBO CBI .
PDK H1BK CBK . .
PDK H2BK CBK . .
PDK CBI CBK CBG .
PDK H1BI CBI . .
PDK H2BI CBI . .
PDK CBG CBI CBE .
PDK H1BG CBG . .
PDK H2BG CBG . .
PDK CBE CBG C44 .
PDK H1BE CBE . .
PDK H2BE CBE . .
PDK C44 CBE C43 .
PDK H144 C44 . .
PDK H244 C44 . .
PDK C43 C44 C42 .
PDK H143 C43 . .
PDK H243 C43 . .
PDK C42 C43 C431 .
PDK H75 C42 . .
PDK H76 C42 . .
PDK C431 C42 C441 .
PDK H77 C431 . .
PDK H78 C431 . .
PDK C441 C431 C45 .
PDK H79 C441 . .
PDK H80 C441 . .
PDK C45 C441 C46 .
PDK H81 C45 . .
PDK H82 C45 . .
PDK C46 C45 C47 .
PDK H83 C46 . .
PDK H84 C46 . .
PDK C47 C46 H85 .
PDK H87 C47 . .
PDK H86 C47 . .
PDK H85 C47 . .
PDK CBT CCM OCB .
PDK H1BT CBT . .
PDK H2BT CBT . .
PDK OCB CBT CCK .
PDK CCK OCB CBN .
PDK OAH CCK . .
PDK CBN CCK CBJ .
PDK H1BN CBN . .
PDK H2BN CBN . .
PDK CBJ CBN CBH .
PDK H1BJ CBJ . .
PDK H2BJ CBJ . .
PDK CBH CBJ CBF .
PDK H1BH CBH . .
PDK H2BH CBH . .
PDK CBF CBH CBD .
PDK H1BF CBF . .
PDK H2BF CBF . .
PDK CBD CBF CBB .
PDK H1BD CBD . .
PDK H2BD CBD . .
PDK CBB CBD CAZ .
PDK H1BB CBB . .
PDK H2BB CBB . .
PDK CAZ CBB CAX .
PDK H1AZ CAZ . .
PDK H2AZ CAZ . .
PDK CAX CAZ C58 .
PDK H1AX CAX . .
PDK H2AX CAX . .
PDK C58 CAX C59 .
PDK H158 C58 . .
PDK H258 C58 . .
PDK C59 C58 C39 .
PDK H159 C59 . .
PDK H259 C59 . .
PDK C39 C59 C40 .
PDK H68 C39 . .
PDK H69 C39 . .
PDK C40 C39 C41 .
PDK H70 C40 . .
PDK H71 C40 . .
PDK C41 C40 H72 .
PDK H74 C41 . .
PDK H73 C41 . .
PDK H72 C41 . 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
PDK C OXT deloc 1.250 0.020
PDK O C deloc 1.250 0.020
PDK N CA single 1.469 0.020
PDK CA C single 1.510 0.020
PDK C43 C44 single 1.524 0.020
PDK C44 CBE single 1.524 0.020
PDK C59 C58 single 1.524 0.020
PDK OAG CCJ double 1.220 0.020
PDK OAM CCH deloc 1.250 0.020
PDK OAO PCQ deloc 1.510 0.020
PDK C58 CAX single 1.524 0.020
PDK CAX CAZ single 1.524 0.020
PDK CAZ CBB single 1.524 0.020
PDK CBB CBD single 1.524 0.020
PDK CBE CBG single 1.524 0.020
PDK CBF CBH single 1.524 0.020
PDK CBD CBF single 1.524 0.020
PDK CBG CBI single 1.524 0.020
PDK CBH CBJ single 1.524 0.020
PDK CBI CBK single 1.524 0.020
PDK CBJ CBN single 1.524 0.020
PDK CBK CBO single 1.524 0.020
PDK CBL NCA single 1.450 0.020
PDK CBM CBL single 1.524 0.020
PDK CBN CCK single 1.510 0.020
PDK CBO CCL single 1.510 0.020
PDK CBR CBP single 1.524 0.020
PDK CBP N single 1.469 0.020
PDK CBQ N single 1.469 0.020
PDK CBS CBQ single 1.524 0.020
PDK NCO CBR single 1.469 0.020
PDK NCP CBS single 1.469 0.020
PDK CBT CCM single 1.524 0.020
PDK CBU OCD single 1.426 0.020
PDK CCG CBW single 1.510 0.020
PDK CBX NCO single 1.469 0.020
PDK CCI CBY single 1.510 0.020
PDK CBZ NCP single 1.469 0.020
PDK NCA CCJ single 1.330 0.020
PDK OCB CBT single 1.426 0.020
PDK OCC CBM single 1.426 0.020
PDK OCD PCQ single 1.610 0.020
PDK OCE CCM single 1.426 0.020
PDK OAL CCG deloc 1.250 0.020
PDK OAD CCG deloc 1.250 0.020
PDK CCH CBX single 1.510 0.020
PDK OAE CCH deloc 1.250 0.020
PDK OAF CCI deloc 1.250 0.020
PDK OAN CCI deloc 1.250 0.020
PDK CCJ CBZ single 1.510 0.020
PDK CCK OCB deloc 1.454 0.020
PDK OAH CCK deloc 1.220 0.020
PDK CCL OCE deloc 1.454 0.020
PDK OAI CCL deloc 1.220 0.020
PDK CCM CBU single 1.524 0.020
PDK CBW NCO single 1.469 0.020
PDK CBY NCP single 1.469 0.020
PDK OAJ PCQ deloc 1.510 0.020
PDK PCQ OCC single 1.610 0.020
PDK C39 C59 single 1.524 0.020
PDK C40 C39 single 1.524 0.020
PDK C41 C40 single 1.513 0.020
PDK C42 C43 single 1.524 0.020
PDK C431 C42 single 1.524 0.020
PDK C441 C431 single 1.524 0.020
PDK C45 C441 single 1.524 0.020
PDK C46 C45 single 1.524 0.020
PDK C47 C46 single 1.513 0.020
PDK H1A CA single 1.092 0.020
PDK H2A CA single 1.092 0.020
PDK H143 C43 single 1.092 0.020
PDK H243 C43 single 1.092 0.020
PDK H144 C44 single 1.092 0.020
PDK H244 C44 single 1.092 0.020
PDK H158 C58 single 1.092 0.020
PDK H258 C58 single 1.092 0.020
PDK H159 C59 single 1.092 0.020
PDK H259 C59 single 1.092 0.020
PDK H1AX CAX single 1.092 0.020
PDK H2AX CAX single 1.092 0.020
PDK H1AZ CAZ single 1.092 0.020
PDK H2AZ CAZ single 1.092 0.020
PDK H1BB CBB single 1.092 0.020
PDK H2BB CBB single 1.092 0.020
PDK H1BD CBD single 1.092 0.020
PDK H2BD CBD single 1.092 0.020
PDK H1BE CBE single 1.092 0.020
PDK H2BE CBE single 1.092 0.020
PDK H1BF CBF single 1.092 0.020
PDK H2BF CBF single 1.092 0.020
PDK H1BG CBG single 1.092 0.020
PDK H2BG CBG single 1.092 0.020
PDK H1BH CBH single 1.092 0.020
PDK H2BH CBH single 1.092 0.020
PDK H1BI CBI single 1.092 0.020
PDK H2BI CBI single 1.092 0.020
PDK H1BJ CBJ single 1.092 0.020
PDK H2BJ CBJ single 1.092 0.020
PDK H1BK CBK single 1.092 0.020
PDK H2BK CBK single 1.092 0.020
PDK H1BL CBL single 1.092 0.020
PDK H2BL CBL single 1.092 0.020
PDK H1BM CBM single 1.092 0.020
PDK H2BM CBM single 1.092 0.020
PDK H1BN CBN single 1.092 0.020
PDK H2BN CBN single 1.092 0.020
PDK H1BO CBO single 1.092 0.020
PDK H2BO CBO single 1.092 0.020
PDK H1BP CBP single 1.092 0.020
PDK H2BP CBP single 1.092 0.020
PDK H1BQ CBQ single 1.092 0.020
PDK H2BQ CBQ single 1.092 0.020
PDK H1BR CBR single 1.092 0.020
PDK H2BR CBR single 1.092 0.020
PDK H1BS CBS single 1.092 0.020
PDK H2BS CBS single 1.092 0.020
PDK H1BT CBT single 1.092 0.020
PDK H2BT CBT single 1.092 0.020
PDK H1BU CBU single 1.092 0.020
PDK H2BU CBU single 1.092 0.020
PDK H1BW CBW single 1.092 0.020
PDK H2BW CBW single 1.092 0.020
PDK H1BX CBX single 1.092 0.020
PDK H2BX CBX single 1.092 0.020
PDK H1BY CBY single 1.092 0.020
PDK H2BY CBY single 1.092 0.020
PDK H1BZ CBZ single 1.092 0.020
PDK H2BZ CBZ single 1.092 0.020
PDK HNCA NCA single 1.010 0.020
PDK HCM CCM single 1.099 0.020
PDK H68 C39 single 1.092 0.020
PDK H69 C39 single 1.092 0.020
PDK H70 C40 single 1.092 0.020
PDK H71 C40 single 1.092 0.020
PDK H72 C41 single 1.059 0.020
PDK H73 C41 single 1.059 0.020
PDK H74 C41 single 1.059 0.020
PDK H75 C42 single 1.092 0.020
PDK H76 C42 single 1.092 0.020
PDK H77 C431 single 1.092 0.020
PDK H78 C431 single 1.092 0.020
PDK H79 C441 single 1.092 0.020
PDK H80 C441 single 1.092 0.020
PDK H81 C45 single 1.092 0.020
PDK H82 C45 single 1.092 0.020
PDK H83 C46 single 1.092 0.020
PDK H84 C46 single 1.092 0.020
PDK H85 C47 single 1.059 0.020
PDK H86 C47 single 1.059 0.020
PDK H87 C47 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
PDK OXT C O 123.000 3.000
PDK OXT C CA 118.500 3.000
PDK O C CA 118.500 3.000
PDK C CA H1A 109.470 3.000
PDK C CA H2A 109.470 3.000
PDK C CA N 109.500 3.000
PDK H1A CA H2A 107.900 3.000
PDK H1A CA N 109.470 3.000
PDK H2A CA N 109.470 3.000
PDK CA N CBP 109.470 3.000
PDK CA N CBQ 109.470 3.000
PDK CBP N CBQ 109.470 3.000
PDK N CBP H1BP 109.470 3.000
PDK N CBP H2BP 109.470 3.000
PDK N CBP CBR 109.470 3.000
PDK H1BP CBP H2BP 107.900 3.000
PDK H1BP CBP CBR 109.470 3.000
PDK H2BP CBP CBR 109.470 3.000
PDK CBP CBR H1BR 109.470 3.000
PDK CBP CBR H2BR 109.470 3.000
PDK CBP CBR NCO 109.470 3.000
PDK H1BR CBR H2BR 107.900 3.000
PDK H1BR CBR NCO 109.470 3.000
PDK H2BR CBR NCO 109.470 3.000
PDK CBR NCO CBX 109.470 3.000
PDK CBR NCO CBW 109.470 3.000
PDK CBX NCO CBW 109.470 3.000
PDK NCO CBX H2BX 109.470 3.000
PDK NCO CBX H1BX 109.470 3.000
PDK NCO CBX CCH 109.500 3.000
PDK H2BX CBX H1BX 107.900 3.000
PDK H2BX CBX CCH 109.470 3.000
PDK H1BX CBX CCH 109.470 3.000
PDK CBX CCH OAM 118.500 3.000
PDK CBX CCH OAE 118.500 3.000
PDK OAM CCH OAE 123.000 3.000
PDK NCO CBW H2BW 109.470 3.000
PDK NCO CBW H1BW 109.470 3.000
PDK NCO CBW CCG 109.500 3.000
PDK H2BW CBW H1BW 107.900 3.000
PDK H2BW CBW CCG 109.470 3.000
PDK H1BW CBW CCG 109.470 3.000
PDK CBW CCG OAL 118.500 3.000
PDK CBW CCG OAD 118.500 3.000
PDK OAL CCG OAD 123.000 3.000
PDK N CBQ H1BQ 109.470 3.000
PDK N CBQ H2BQ 109.470 3.000
PDK N CBQ CBS 109.470 3.000
PDK H1BQ CBQ H2BQ 107.900 3.000
PDK H1BQ CBQ CBS 109.470 3.000
PDK H2BQ CBQ CBS 109.470 3.000
PDK CBQ CBS H1BS 109.470 3.000
PDK CBQ CBS H2BS 109.470 3.000
PDK CBQ CBS NCP 109.470 3.000
PDK H1BS CBS H2BS 107.900 3.000
PDK H1BS CBS NCP 109.470 3.000
PDK H2BS CBS NCP 109.470 3.000
PDK CBS NCP CBY 109.470 3.000
PDK CBS NCP CBZ 109.470 3.000
PDK CBY NCP CBZ 109.470 3.000
PDK NCP CBY H2BY 109.470 3.000
PDK NCP CBY H1BY 109.470 3.000
PDK NCP CBY CCI 109.500 3.000
PDK H2BY CBY H1BY 107.900 3.000
PDK H2BY CBY CCI 109.470 3.000
PDK H1BY CBY CCI 109.470 3.000
PDK CBY CCI OAN 118.500 3.000
PDK CBY CCI OAF 118.500 3.000
PDK OAN CCI OAF 123.000 3.000
PDK NCP CBZ H1BZ 109.470 3.000
PDK NCP CBZ H2BZ 109.470 3.000
PDK NCP CBZ CCJ 109.500 3.000
PDK H1BZ CBZ H2BZ 107.900 3.000
PDK H1BZ CBZ CCJ 109.470 3.000
PDK H2BZ CBZ CCJ 109.470 3.000
PDK CBZ CCJ OAG 120.500 3.000
PDK CBZ CCJ NCA 116.500 3.000
PDK OAG CCJ NCA 123.000 3.000
PDK CCJ NCA HNCA 120.000 3.000
PDK CCJ NCA CBL 121.500 3.000
PDK HNCA NCA CBL 118.500 3.000
PDK NCA CBL H1BL 109.470 3.000
PDK NCA CBL H2BL 109.470 3.000
PDK NCA CBL CBM 112.000 3.000
PDK H1BL CBL H2BL 107.900 3.000
PDK H1BL CBL CBM 109.470 3.000
PDK H2BL CBL CBM 109.470 3.000
PDK CBL CBM H1BM 109.470 3.000
PDK CBL CBM H2BM 109.470 3.000
PDK CBL CBM OCC 109.470 3.000
PDK H1BM CBM H2BM 107.900 3.000
PDK H1BM CBM OCC 109.470 3.000
PDK H2BM CBM OCC 109.470 3.000
PDK CBM OCC PCQ 120.500 3.000
PDK OCC PCQ OAJ 108.200 3.000
PDK OCC PCQ OAO 108.200 3.000
PDK OCC PCQ OCD 102.600 3.000
PDK OAJ PCQ OAO 119.900 3.000
PDK OAJ PCQ OCD 108.200 3.000
PDK OAO PCQ OCD 108.200 3.000
PDK PCQ OCD CBU 120.500 3.000
PDK OCD CBU H1BU 109.470 3.000
PDK OCD CBU H2BU 109.470 3.000
PDK OCD CBU CCM 109.470 3.000
PDK H1BU CBU H2BU 107.900 3.000
PDK H1BU CBU CCM 109.470 3.000
PDK H2BU CBU CCM 109.470 3.000
PDK CBU CCM HCM 108.340 3.000
PDK CBU CCM OCE 109.470 3.000
PDK CBU CCM CBT 109.470 3.000
PDK HCM CCM OCE 109.470 3.000
PDK HCM CCM CBT 108.340 3.000
PDK OCE CCM CBT 109.470 3.000
PDK CCM OCE CCL 111.800 3.000
PDK OCE CCL OAI 119.000 3.000
PDK OCE CCL CBO 120.000 3.000
PDK OAI CCL CBO 120.500 3.000
PDK CCL CBO H1BO 109.470 3.000
PDK CCL CBO H2BO 109.470 3.000
PDK CCL CBO CBK 109.470 3.000
PDK H1BO CBO H2BO 107.900 3.000
PDK H1BO CBO CBK 109.470 3.000
PDK H2BO CBO CBK 109.470 3.000
PDK CBO CBK H1BK 109.470 3.000
PDK CBO CBK H2BK 109.470 3.000
PDK CBO CBK CBI 111.000 3.000
PDK H1BK CBK H2BK 107.900 3.000
PDK H1BK CBK CBI 109.470 3.000
PDK H2BK CBK CBI 109.470 3.000
PDK CBK CBI H1BI 109.470 3.000
PDK CBK CBI H2BI 109.470 3.000
PDK CBK CBI CBG 111.000 3.000
PDK H1BI CBI H2BI 107.900 3.000
PDK H1BI CBI CBG 109.470 3.000
PDK H2BI CBI CBG 109.470 3.000
PDK CBI CBG H1BG 109.470 3.000
PDK CBI CBG H2BG 109.470 3.000
PDK CBI CBG CBE 111.000 3.000
PDK H1BG CBG H2BG 107.900 3.000
PDK H1BG CBG CBE 109.470 3.000
PDK H2BG CBG CBE 109.470 3.000
PDK CBG CBE H1BE 109.470 3.000
PDK CBG CBE H2BE 109.470 3.000
PDK CBG CBE C44 111.000 3.000
PDK H1BE CBE H2BE 107.900 3.000
PDK H1BE CBE C44 109.470 3.000
PDK H2BE CBE C44 109.470 3.000
PDK CBE C44 H144 109.470 3.000
PDK CBE C44 H244 109.470 3.000
PDK CBE C44 C43 111.000 3.000
PDK H144 C44 H244 107.900 3.000
PDK H144 C44 C43 109.470 3.000
PDK H244 C44 C43 109.470 3.000
PDK C44 C43 H143 109.470 3.000
PDK C44 C43 H243 109.470 3.000
PDK C44 C43 C42 111.000 3.000
PDK H143 C43 H243 107.900 3.000
PDK H143 C43 C42 109.470 3.000
PDK H243 C43 C42 109.470 3.000
PDK C43 C42 H75 109.470 3.000
PDK C43 C42 H76 109.470 3.000
PDK C43 C42 C431 111.000 3.000
PDK H75 C42 H76 107.900 3.000
PDK H75 C42 C431 109.470 3.000
PDK H76 C42 C431 109.470 3.000
PDK C42 C431 H77 109.470 3.000
PDK C42 C431 H78 109.470 3.000
PDK C42 C431 C441 111.000 3.000
PDK H77 C431 H78 107.900 3.000
PDK H77 C431 C441 109.470 3.000
PDK H78 C431 C441 109.470 3.000
PDK C431 C441 H79 109.470 3.000
PDK C431 C441 H80 109.470 3.000
PDK C431 C441 C45 111.000 3.000
PDK H79 C441 H80 107.900 3.000
PDK H79 C441 C45 109.470 3.000
PDK H80 C441 C45 109.470 3.000
PDK C441 C45 H81 109.470 3.000
PDK C441 C45 H82 109.470 3.000
PDK C441 C45 C46 111.000 3.000
PDK H81 C45 H82 107.900 3.000
PDK H81 C45 C46 109.470 3.000
PDK H82 C45 C46 109.470 3.000
PDK C45 C46 H83 109.470 3.000
PDK C45 C46 H84 109.470 3.000
PDK C45 C46 C47 111.000 3.000
PDK H83 C46 H84 107.900 3.000
PDK H83 C46 C47 109.470 3.000
PDK H84 C46 C47 109.470 3.000
PDK C46 C47 H87 109.470 3.000
PDK C46 C47 H86 109.470 3.000
PDK C46 C47 H85 109.470 3.000
PDK H87 C47 H86 109.470 3.000
PDK H87 C47 H85 109.470 3.000
PDK H86 C47 H85 109.470 3.000
PDK CCM CBT H1BT 109.470 3.000
PDK CCM CBT H2BT 109.470 3.000
PDK CCM CBT OCB 109.470 3.000
PDK H1BT CBT H2BT 107.900 3.000
PDK H1BT CBT OCB 109.470 3.000
PDK H2BT CBT OCB 109.470 3.000
PDK CBT OCB CCK 120.000 3.000
PDK OCB CCK OAH 119.000 3.000
PDK OCB CCK CBN 120.000 3.000
PDK OAH CCK CBN 120.500 3.000
PDK CCK CBN H1BN 109.470 3.000
PDK CCK CBN H2BN 109.470 3.000
PDK CCK CBN CBJ 109.470 3.000
PDK H1BN CBN H2BN 107.900 3.000
PDK H1BN CBN CBJ 109.470 3.000
PDK H2BN CBN CBJ 109.470 3.000
PDK CBN CBJ H1BJ 109.470 3.000
PDK CBN CBJ H2BJ 109.470 3.000
PDK CBN CBJ CBH 111.000 3.000
PDK H1BJ CBJ H2BJ 107.900 3.000
PDK H1BJ CBJ CBH 109.470 3.000
PDK H2BJ CBJ CBH 109.470 3.000
PDK CBJ CBH H1BH 109.470 3.000
PDK CBJ CBH H2BH 109.470 3.000
PDK CBJ CBH CBF 111.000 3.000
PDK H1BH CBH H2BH 107.900 3.000
PDK H1BH CBH CBF 109.470 3.000
PDK H2BH CBH CBF 109.470 3.000
PDK CBH CBF H1BF 109.470 3.000
PDK CBH CBF H2BF 109.470 3.000
PDK CBH CBF CBD 111.000 3.000
PDK H1BF CBF H2BF 107.900 3.000
PDK H1BF CBF CBD 109.470 3.000
PDK H2BF CBF CBD 109.470 3.000
PDK CBF CBD H1BD 109.470 3.000
PDK CBF CBD H2BD 109.470 3.000
PDK CBF CBD CBB 111.000 3.000
PDK H1BD CBD H2BD 107.900 3.000
PDK H1BD CBD CBB 109.470 3.000
PDK H2BD CBD CBB 109.470 3.000
PDK CBD CBB H1BB 109.470 3.000
PDK CBD CBB H2BB 109.470 3.000
PDK CBD CBB CAZ 111.000 3.000
PDK H1BB CBB H2BB 107.900 3.000
PDK H1BB CBB CAZ 109.470 3.000
PDK H2BB CBB CAZ 109.470 3.000
PDK CBB CAZ H1AZ 109.470 3.000
PDK CBB CAZ H2AZ 109.470 3.000
PDK CBB CAZ CAX 111.000 3.000
PDK H1AZ CAZ H2AZ 107.900 3.000
PDK H1AZ CAZ CAX 109.470 3.000
PDK H2AZ CAZ CAX 109.470 3.000
PDK CAZ CAX H1AX 109.470 3.000
PDK CAZ CAX H2AX 109.470 3.000
PDK CAZ CAX C58 111.000 3.000
PDK H1AX CAX H2AX 107.900 3.000
PDK H1AX CAX C58 109.470 3.000
PDK H2AX CAX C58 109.470 3.000
PDK CAX C58 H158 109.470 3.000
PDK CAX C58 H258 109.470 3.000
PDK CAX C58 C59 111.000 3.000
PDK H158 C58 H258 107.900 3.000
PDK H158 C58 C59 109.470 3.000
PDK H258 C58 C59 109.470 3.000
PDK C58 C59 H159 109.470 3.000
PDK C58 C59 H259 109.470 3.000
PDK C58 C59 C39 111.000 3.000
PDK H159 C59 H259 107.900 3.000
PDK H159 C59 C39 109.470 3.000
PDK H259 C59 C39 109.470 3.000
PDK C59 C39 H68 109.470 3.000
PDK C59 C39 H69 109.470 3.000
PDK C59 C39 C40 111.000 3.000
PDK H68 C39 H69 107.900 3.000
PDK H68 C39 C40 109.470 3.000
PDK H69 C39 C40 109.470 3.000
PDK C39 C40 H70 109.470 3.000
PDK C39 C40 H71 109.470 3.000
PDK C39 C40 C41 111.000 3.000
PDK H70 C40 H71 107.900 3.000
PDK H70 C40 C41 109.470 3.000
PDK H71 C40 C41 109.470 3.000
PDK C40 C41 H74 109.470 3.000
PDK C40 C41 H73 109.470 3.000
PDK C40 C41 H72 109.470 3.000
PDK H74 C41 H73 109.470 3.000
PDK H74 C41 H72 109.470 3.000
PDK H73 C41 H72 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
PDK var_1 OXT C CA N 175.739 20.000 3
PDK var_2 C CA N CBQ -60.772 20.000 1
PDK var_3 CA N CBP CBR 66.004 20.000 1
PDK var_4 N CBP CBR NCO 179.976 20.000 3
PDK var_5 CBP CBR NCO CBW 66.107 20.000 1
PDK var_6 CBR NCO CBX CCH 75.759 20.000 1
PDK var_7 NCO CBX CCH OAE -174.381 20.000 3
PDK var_8 CBR NCO CBW CCG -164.354 20.000 1
PDK var_9 NCO CBW CCG OAD 5.530 20.000 3
PDK var_10 CA N CBQ CBS -75.878 20.000 1
PDK var_11 N CBQ CBS NCP 178.214 20.000 3
PDK var_12 CBQ CBS NCP CBZ 169.991 20.000 1
PDK var_13 CBS NCP CBY CCI 165.748 20.000 1
PDK var_14 NCP CBY CCI OAF -1.087 20.000 3
PDK var_15 CBS NCP CBZ CCJ -75.030 20.000 1
PDK var_16 NCP CBZ CCJ NCA 175.765 20.000 3
PDK CONST_1 CBZ CCJ NCA CBL 180.000 0.000 0
PDK var_17 CCJ NCA CBL CBM 179.997 20.000 3
PDK var_18 NCA CBL CBM OCC 65.003 20.000 3
PDK var_19 CBL CBM OCC PCQ 179.994 20.000 1
PDK var_20 CBM OCC PCQ OCD 175.009 20.000 1
PDK var_21 OCC PCQ OCD CBU -175.038 20.000 1
PDK var_22 PCQ OCD CBU CCM 179.998 20.000 1
PDK var_23 OCD CBU CCM CBT 175.017 20.000 3
PDK var_24 CBU CCM OCE CCL 149.444 20.000 1
PDK var_25 CCM OCE CCL CBO 179.983 20.000 1
PDK var_26 OCE CCL CBO CBK 179.967 20.000 3
PDK var_27 CCL CBO CBK CBI 179.973 20.000 3
PDK var_28 CBO CBK CBI CBG 180.000 20.000 3
PDK var_29 CBK CBI CBG CBE -179.984 20.000 3
PDK var_30 CBI CBG CBE C44 180.000 20.000 3
PDK var_31 CBG CBE C44 C43 180.000 20.000 3
PDK var_32 CBE C44 C43 C42 180.000 20.000 3
PDK var_33 C44 C43 C42 C431 180.000 20.000 3
PDK var_34 C43 C42 C431 C441 180.000 20.000 3
PDK var_35 C42 C431 C441 C45 179.964 20.000 3
PDK var_36 C431 C441 C45 C46 180.000 20.000 3
PDK var_37 C441 C45 C46 C47 -179.964 20.000 3
PDK var_38 C45 C46 C47 H85 179.984 20.000 3
PDK var_39 CBU CCM CBT OCB -174.997 20.000 3
PDK var_40 CCM CBT OCB CCK -179.964 20.000 1
PDK var_41 CBT OCB CCK CBN -179.997 20.000 1
PDK var_42 OCB CCK CBN CBJ 179.976 20.000 3
PDK var_43 CCK CBN CBJ CBH -179.997 20.000 3
PDK var_44 CBN CBJ CBH CBF 179.982 20.000 3
PDK var_45 CBJ CBH CBF CBD -179.998 20.000 3
PDK var_46 CBH CBF CBD CBB -179.944 20.000 3
PDK var_47 CBF CBD CBB CAZ 180.000 20.000 3
PDK var_48 CBD CBB CAZ CAX 179.944 20.000 3
PDK var_49 CBB CAZ CAX C58 179.982 20.000 3
PDK var_50 CAZ CAX C58 C59 -179.962 20.000 3
PDK var_51 CAX C58 C59 C39 -179.947 20.000 3
PDK var_52 C58 C59 C39 C40 179.998 20.000 3
PDK var_53 C59 C39 C40 C41 179.947 20.000 3
PDK var_54 C39 C40 C41 H72 179.950 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
PDK chir_01 N CA CBP CBQ positiv
PDK chir_02 CCM CBT CBU OCE positiv
PDK chir_03 NCO CBR CBW CBX negativ
PDK chir_04 NCP CBS CBY CBZ 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
PDK plan-1 C 0.020
PDK plan-1 O 0.020
PDK plan-1 CA 0.020
PDK plan-1 OXT 0.020
PDK plan-2 NCA 0.020
PDK plan-2 CBL 0.020
PDK plan-2 CCJ 0.020
PDK plan-2 HNCA 0.020
PDK plan-3 CCG 0.020
PDK plan-3 OAD 0.020
PDK plan-3 OAL 0.020
PDK plan-3 CBW 0.020
PDK plan-4 CCH 0.020
PDK plan-4 OAE 0.020
PDK plan-4 OAM 0.020
PDK plan-4 CBX 0.020
PDK plan-5 CCI 0.020
PDK plan-5 OAF 0.020
PDK plan-5 OAN 0.020
PDK plan-5 CBY 0.020
PDK plan-6 CCJ 0.020
PDK plan-6 OAG 0.020
PDK plan-6 CBZ 0.020
PDK plan-6 NCA 0.020
PDK plan-6 HNCA 0.020
PDK plan-7 CCK 0.020
PDK plan-7 OAH 0.020
PDK plan-7 CBN 0.020
PDK plan-7 OCB 0.020
PDK plan-8 CCL 0.020
PDK plan-8 OAI 0.020
PDK plan-8 CBO 0.020
PDK plan-8 OCE 0.020
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