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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
CZ3 CZ3 '"1,1'-{hexa-2,4-diyne-1,6-diylbis[ox' non-polymer 128 68 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CZ3
#
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
CZ3 OAJ O O 0.000 0.000 0.000 0.000
CZ3 CBZ C C 0.000 0.333 0.539 1.034
CZ3 NCN N N 0.000 -0.087 0.048 2.216
CZ3 CCJ C CH1 0.000 -0.875 -1.180 2.403
CZ3 HCJ H H 0.000 -0.325 -2.043 2.002
CZ3 CBH C CH2 0.000 -2.223 -1.046 1.690
CZ3 HBH H H 0.000 -2.056 -0.810 0.637
CZ3 HBHA H H 0.000 -2.801 -0.244 2.154
CZ3 NCP N NR5 0.000 -2.959 -2.308 1.799
CZ3 CCD C CR5 0.000 -2.994 -3.320 0.900
CZ3 SBV S S2 0.000 -2.151 -3.375 -0.647
CZ3 CCB C CR6 0.000 -2.749 -4.912 -1.267
CZ3 CAX C CR16 0.000 -2.803 -6.024 -0.435
CZ3 HAX H H 0.000 -2.473 -5.949 0.593
CZ3 CAT C CR16 0.000 -3.279 -7.226 -0.923
CZ3 HAT H H 0.000 -3.330 -8.091 -0.273
CZ3 CAP C CR16 0.000 -3.690 -7.326 -2.240
CZ3 HAP H H 0.000 -4.057 -8.271 -2.621
CZ3 CAS C CR16 0.000 -3.633 -6.222 -3.071
CZ3 HAS H H 0.000 -3.956 -6.304 -4.101
CZ3 CAW C CR16 0.000 -3.164 -5.016 -2.589
CZ3 HAW H H 0.000 -3.119 -4.152 -3.241
CZ3 NBL N NRD5 0.000 -3.773 -4.254 1.399
CZ3 NBJ N NRD5 0.000 -4.233 -3.893 2.541
CZ3 NBN N NRD5 0.000 -3.788 -2.724 2.855
CZ3 CBD C CH2 0.000 -1.095 -1.357 3.920
CZ3 HBDA H H 0.000 -1.004 -2.397 4.238
CZ3 HBDB H H 0.000 -2.057 -0.959 4.252
CZ3 CBB C CH2 0.000 0.055 -0.521 4.540
CZ3 HBBA H H 0.000 1.006 -1.057 4.577
CZ3 HBBB H H 0.000 -0.182 -0.133 5.533
CZ3 CBF C CH2 0.000 0.161 0.654 3.536
CZ3 HBFA H H 0.000 1.154 1.108 3.549
CZ3 HBF H H 0.000 -0.591 1.422 3.733
CZ3 CCL C CH1 0.000 1.220 1.757 0.997
CZ3 HCL H H 0.000 2.091 1.596 1.647
CZ3 NBP N NH1 0.000 1.672 1.991 -0.377
CZ3 HNBP H H 0.000 2.659 2.015 -0.586
CZ3 CBX C C 0.000 0.770 2.175 -1.361
CZ3 CCF C CH1 0.000 1.233 2.509 -2.756
CZ3 HCF H H 0.000 2.038 1.820 -3.049
CZ3 NBR N NH1 0.000 0.108 2.373 -3.691
CZ3 HNBR H H 0.000 -0.865 2.408 -3.424
CZ3 CAB C CH3 0.000 0.588 2.180 -5.066
CZ3 HABB H H 0.000 1.175 3.013 -5.360
CZ3 HABA H H 0.000 1.179 1.301 -5.118
CZ3 HAB H H 0.000 -0.239 2.085 -5.723
CZ3 CAD C CH3 0.000 1.754 3.946 -2.790
CZ3 HADB H H 0.000 2.566 4.045 -2.115
CZ3 HADA H H 0.000 2.081 4.182 -3.770
CZ3 HAD H H 0.000 0.979 4.611 -2.507
CZ3 OAH O O 0.000 -0.416 2.072 -1.124
CZ3 CCH C CH1 0.000 0.434 2.974 1.490
CZ3 HCH H H 0.000 0.194 2.849 2.555
CZ3 CAF C CH3 0.000 1.278 4.236 1.302
CZ3 HAFB H H 0.000 0.735 5.080 1.643
CZ3 HAFA H H 0.000 2.176 4.148 1.858
CZ3 HAF H H 0.000 1.510 4.358 0.276
CZ3 OBT O O2 0.000 -0.777 3.096 0.739
CZ3 CAZ C CH2 0.000 -1.824 3.778 1.431
CZ3 HAZ H H 0.000 -1.528 4.814 1.608
CZ3 HAZA H H 0.000 -2.009 3.284 2.387
CZ3 CAN C CSP 0.000 -3.049 3.749 0.617
CZ3 CAL C CSP 0.000 -4.027 3.727 -0.033
CZ3 CAK C CSP 0.000 -5.174 3.702 -0.795
CZ3 CAM C CSP 0.000 -6.152 3.680 -1.445
CZ3 CAY C CH2 0.000 -7.377 3.653 -2.259
CZ3 HAY H H 0.000 -7.111 3.699 -3.317
CZ3 HAYA H H 0.000 -8.002 4.512 -2.004
CZ3 OBS O O2 0.000 -8.096 2.446 -1.999
CZ3 CCG C CH1 0.000 -9.309 2.320 -2.744
CZ3 HCG H H 0.000 -9.206 2.845 -3.704
CZ3 CAE C CH3 0.000 -10.462 2.932 -1.948
CZ3 HAEB H H 0.000 -11.362 2.839 -2.500
CZ3 HAEA H H 0.000 -10.562 2.426 -1.023
CZ3 HAE H H 0.000 -10.264 3.958 -1.770
CZ3 CCK C CH1 0.000 -9.597 0.838 -3.002
CZ3 HCK H H 0.000 -10.522 0.741 -3.588
CZ3 NBO N NH1 0.000 -9.753 0.142 -1.723
CZ3 HNBO H H 0.000 -9.344 0.528 -0.884
CZ3 C C C 0.000 -10.443 -1.015 -1.666
CZ3 CA C CH1 0.000 -10.701 -1.674 -0.335
CZ3 HA H H 0.000 -11.274 -0.990 0.307
CZ3 N N NH1 0.000 -11.467 -2.910 -0.540
CZ3 HN H H 0.000 -11.467 -3.447 -1.395
CZ3 CAA C CH3 0.000 -12.232 -3.261 0.663
CZ3 HAAB H H 0.000 -11.570 -3.405 1.479
CZ3 HAAA H H 0.000 -12.910 -2.479 0.897
CZ3 HAA H H 0.000 -12.776 -4.155 0.492
CZ3 CB C CH3 0.000 -9.367 -2.005 0.336
CZ3 HBD H H 0.000 -9.546 -2.468 1.272
CZ3 HBB H H 0.000 -8.813 -2.663 -0.282
CZ3 HB H H 0.000 -8.814 -1.113 0.485
CZ3 O O O 0.000 -10.858 -1.525 -2.685
CZ3 CBY C C 0.000 -8.451 0.230 -3.768
CZ3 OAI O O 0.000 -7.609 -0.421 -3.187
CZ3 NCM N N 0.000 -8.361 0.409 -5.102
CZ3 CBE C CH2 0.000 -9.251 1.256 -5.916
CZ3 HBE H H 0.000 -8.920 2.297 -5.927
CZ3 HBEA H H 0.000 -10.285 1.208 -5.568
CZ3 CBA C CH2 0.000 -9.159 0.668 -7.346
CZ3 HBA H H 0.000 -9.380 1.398 -8.127
CZ3 HBAA H H 0.000 -9.783 -0.216 -7.489
CZ3 CBC C CH2 0.000 -7.663 0.265 -7.421
CZ3 HBCA H H 0.000 -7.014 1.106 -7.675
CZ3 HBC H H 0.000 -7.484 -0.555 -8.120
CZ3 CCI C CH1 0.000 -7.359 -0.206 -5.983
CZ3 HCI H H 0.000 -7.431 -1.301 -5.925
CZ3 CBG C CH2 0.000 -5.956 0.245 -5.573
CZ3 HBG H H 0.000 -5.775 -0.033 -4.533
CZ3 HBGA H H 0.000 -5.878 1.329 -5.677
CZ3 NCO N NR5 0.000 -4.964 -0.402 -6.434
CZ3 NBM N NRD5 0.000 -4.401 -1.681 -6.276
CZ3 NBI N NRD5 0.000 -3.573 -1.848 -7.250
CZ3 NBK N NRD5 0.000 -3.559 -0.809 -8.006
CZ3 CCC C CR5 0.000 -4.393 0.101 -7.553
CZ3 SBU S S2 0.000 -4.702 1.683 -8.266
CZ3 CCA C CR6 0.000 -3.731 1.554 -9.731
CZ3 CAU C CR16 0.000 -4.262 0.960 -10.869
CZ3 HAU H H 0.000 -5.274 0.575 -10.857
CZ3 CAV C CR16 0.000 -2.432 2.047 -9.750
CZ3 HAV H H 0.000 -2.014 2.511 -8.865
CZ3 CAR C CR16 0.000 -1.674 1.943 -10.899
CZ3 HAR H H 0.000 -0.661 2.326 -10.915
CZ3 CAO C CR16 0.000 -2.206 1.352 -12.031
CZ3 HAO H H 0.000 -1.609 1.273 -12.931
CZ3 CAQ C CR16 0.000 -3.499 0.861 -12.015
CZ3 HAQ H H 0.000 -3.913 0.399 -12.903
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
CZ3 OAJ n/a CBZ START
CZ3 CBZ OAJ CCL .
CZ3 NCN CBZ CCJ .
CZ3 CCJ NCN CBD .
CZ3 HCJ CCJ . .
CZ3 CBH CCJ NCP .
CZ3 HBH CBH . .
CZ3 HBHA CBH . .
CZ3 NCP CBH CCD .
CZ3 CCD NCP NBL .
CZ3 SBV CCD CCB .
CZ3 CCB SBV CAX .
CZ3 CAX CCB CAT .
CZ3 HAX CAX . .
CZ3 CAT CAX CAP .
CZ3 HAT CAT . .
CZ3 CAP CAT CAS .
CZ3 HAP CAP . .
CZ3 CAS CAP CAW .
CZ3 HAS CAS . .
CZ3 CAW CAS HAW .
CZ3 HAW CAW . .
CZ3 NBL CCD NBJ .
CZ3 NBJ NBL NBN .
CZ3 NBN NBJ . .
CZ3 CBD CCJ CBB .
CZ3 HBDA CBD . .
CZ3 HBDB CBD . .
CZ3 CBB CBD CBF .
CZ3 HBBA CBB . .
CZ3 HBBB CBB . .
CZ3 CBF CBB HBF .
CZ3 HBFA CBF . .
CZ3 HBF CBF . .
CZ3 CCL CBZ CCH .
CZ3 HCL CCL . .
CZ3 NBP CCL CBX .
CZ3 HNBP NBP . .
CZ3 CBX NBP OAH .
CZ3 CCF CBX CAD .
CZ3 HCF CCF . .
CZ3 NBR CCF CAB .
CZ3 HNBR NBR . .
CZ3 CAB NBR HAB .
CZ3 HABB CAB . .
CZ3 HABA CAB . .
CZ3 HAB CAB . .
CZ3 CAD CCF HAD .
CZ3 HADB CAD . .
CZ3 HADA CAD . .
CZ3 HAD CAD . .
CZ3 OAH CBX . .
CZ3 CCH CCL OBT .
CZ3 HCH CCH . .
CZ3 CAF CCH HAF .
CZ3 HAFB CAF . .
CZ3 HAFA CAF . .
CZ3 HAF CAF . .
CZ3 OBT CCH CAZ .
CZ3 CAZ OBT CAN .
CZ3 HAZ CAZ . .
CZ3 HAZA CAZ . .
CZ3 CAN CAZ CAL .
CZ3 CAL CAN CAK .
CZ3 CAK CAL CAM .
CZ3 CAM CAK CAY .
CZ3 CAY CAM OBS .
CZ3 HAY CAY . .
CZ3 HAYA CAY . .
CZ3 OBS CAY CCG .
CZ3 CCG OBS CCK .
CZ3 HCG CCG . .
CZ3 CAE CCG HAE .
CZ3 HAEB CAE . .
CZ3 HAEA CAE . .
CZ3 HAE CAE . .
CZ3 CCK CCG CBY .
CZ3 HCK CCK . .
CZ3 NBO CCK C .
CZ3 HNBO NBO . .
CZ3 C NBO O .
CZ3 CA C CB .
CZ3 HA CA . .
CZ3 N CA CAA .
CZ3 HN N . .
CZ3 CAA N HAA .
CZ3 HAAB CAA . .
CZ3 HAAA CAA . .
CZ3 HAA CAA . .
CZ3 CB CA HB .
CZ3 HBD CB . .
CZ3 HBB CB . .
CZ3 HB CB . .
CZ3 O C . .
CZ3 CBY CCK NCM .
CZ3 OAI CBY . .
CZ3 NCM CBY CCI .
CZ3 CBE NCM CBA .
CZ3 HBE CBE . .
CZ3 HBEA CBE . .
CZ3 CBA CBE CBC .
CZ3 HBA CBA . .
CZ3 HBAA CBA . .
CZ3 CBC CBA HBC .
CZ3 HBCA CBC . .
CZ3 HBC CBC . .
CZ3 CCI NCM CBG .
CZ3 HCI CCI . .
CZ3 CBG CCI NCO .
CZ3 HBG CBG . .
CZ3 HBGA CBG . .
CZ3 NCO CBG CCC .
CZ3 NBM NCO NBI .
CZ3 NBI NBM NBK .
CZ3 NBK NBI . .
CZ3 CCC NCO SBU .
CZ3 SBU CCC CCA .
CZ3 CCA SBU CAV .
CZ3 CAU CCA HAU .
CZ3 HAU CAU . .
CZ3 CAV CCA CAR .
CZ3 HAV CAV . .
CZ3 CAR CAV CAO .
CZ3 HAR CAR . .
CZ3 CAO CAR CAQ .
CZ3 HAO CAO . .
CZ3 CAQ CAO HAQ .
CZ3 HAQ CAQ . END
CZ3 CAU CAQ . ADD
CZ3 CCC NBK . ADD
CZ3 CCI CBC . ADD
CZ3 NCN CBF . ADD
CZ3 NCP NBN . ADD
CZ3 CCB CAW . 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
CZ3 CAU CAQ double 1.390 0.020
CZ3 CAU CCA single 1.390 0.020
CZ3 CAQ CAO single 1.390 0.020
CZ3 CAO CAR double 1.390 0.020
CZ3 CAR CAV single 1.390 0.020
CZ3 CAV CCA double 1.390 0.020
CZ3 CCA SBU single 1.695 0.020
CZ3 SBU CCC single 1.745 0.020
CZ3 CCC NBK double 1.350 0.020
CZ3 CCC NCO single 1.337 0.020
CZ3 NBK NBI single 1.404 0.020
CZ3 NBI NBM double 1.404 0.020
CZ3 NBM NCO single 1.402 0.020
CZ3 NCO CBG single 1.462 0.020
CZ3 CBG CCI single 1.524 0.020
CZ3 CCI CBC single 1.524 0.020
CZ3 CCI NCM single 1.455 0.020
CZ3 CBC CBA single 1.524 0.020
CZ3 CBA CBE single 1.524 0.020
CZ3 CBE NCM single 1.455 0.020
CZ3 NCM CBY single 1.330 0.020
CZ3 OAI CBY double 1.220 0.020
CZ3 CBY CCK single 1.500 0.020
CZ3 NBO CCK single 1.450 0.020
CZ3 CCK CCG single 1.524 0.020
CZ3 C NBO single 1.330 0.020
CZ3 O C double 1.220 0.020
CZ3 CA C single 1.500 0.020
CZ3 CB CA single 1.524 0.020
CZ3 N CA single 1.450 0.020
CZ3 CAA N single 1.450 0.020
CZ3 CAE CCG single 1.524 0.020
CZ3 CCG OBS single 1.426 0.020
CZ3 OBS CAY single 1.426 0.020
CZ3 CAY CAM single 1.470 0.020
CZ3 CAM CAK triple 1.180 0.020
CZ3 CAK CAL single 1.377 0.020
CZ3 CAL CAN triple 1.180 0.020
CZ3 CAN CAZ single 1.470 0.020
CZ3 CAZ OBT single 1.426 0.020
CZ3 OBT CCH single 1.426 0.020
CZ3 CAF CCH single 1.524 0.020
CZ3 CCH CCL single 1.524 0.020
CZ3 NBP CCL single 1.450 0.020
CZ3 CCL CBZ single 1.500 0.020
CZ3 CBX NBP single 1.330 0.020
CZ3 OAH CBX double 1.220 0.020
CZ3 CCF CBX single 1.500 0.020
CZ3 CAD CCF single 1.524 0.020
CZ3 NBR CCF single 1.450 0.020
CZ3 CAB NBR single 1.450 0.020
CZ3 CBZ OAJ double 1.220 0.020
CZ3 NCN CBZ single 1.330 0.020
CZ3 NCN CBF single 1.455 0.020
CZ3 CCJ NCN single 1.455 0.020
CZ3 CBF CBB single 1.524 0.020
CZ3 CBB CBD single 1.524 0.020
CZ3 CBD CCJ single 1.524 0.020
CZ3 CBH CCJ single 1.524 0.020
CZ3 NCP CBH single 1.462 0.020
CZ3 NCP NBN single 1.402 0.020
CZ3 CCD NCP single 1.337 0.020
CZ3 NBN NBJ double 1.404 0.020
CZ3 NBJ NBL single 1.404 0.020
CZ3 NBL CCD double 1.350 0.020
CZ3 SBV CCD single 1.745 0.020
CZ3 CCB SBV single 1.695 0.020
CZ3 CCB CAW double 1.390 0.020
CZ3 CAX CCB single 1.390 0.020
CZ3 CAW CAS single 1.390 0.020
CZ3 CAS CAP double 1.390 0.020
CZ3 CAP CAT single 1.390 0.020
CZ3 CAT CAX double 1.390 0.020
CZ3 HAU CAU single 1.083 0.020
CZ3 HAQ CAQ single 1.083 0.020
CZ3 HAO CAO single 1.083 0.020
CZ3 HAR CAR single 1.083 0.020
CZ3 HAV CAV single 1.083 0.020
CZ3 HBG CBG single 1.092 0.020
CZ3 HBGA CBG single 1.092 0.020
CZ3 HCI CCI single 1.099 0.020
CZ3 HBC CBC single 1.092 0.020
CZ3 HBCA CBC single 1.092 0.020
CZ3 HBA CBA single 1.092 0.020
CZ3 HBAA CBA single 1.092 0.020
CZ3 HBE CBE single 1.092 0.020
CZ3 HBEA CBE single 1.092 0.020
CZ3 HCK CCK single 1.099 0.020
CZ3 HNBO NBO single 1.010 0.020
CZ3 HA CA single 1.099 0.020
CZ3 HB CB single 1.059 0.020
CZ3 HBB CB single 1.059 0.020
CZ3 HBD CB single 1.059 0.020
CZ3 HN N single 1.010 0.020
CZ3 HAA CAA single 1.059 0.020
CZ3 HAAA CAA single 1.059 0.020
CZ3 HAAB CAA single 1.059 0.020
CZ3 HCG CCG single 1.099 0.020
CZ3 HAE CAE single 1.059 0.020
CZ3 HAEA CAE single 1.059 0.020
CZ3 HAEB CAE single 1.059 0.020
CZ3 HAY CAY single 1.092 0.020
CZ3 HAYA CAY single 1.092 0.020
CZ3 HAZ CAZ single 1.092 0.020
CZ3 HAZA CAZ single 1.092 0.020
CZ3 HCH CCH single 1.099 0.020
CZ3 HAF CAF single 1.059 0.020
CZ3 HAFA CAF single 1.059 0.020
CZ3 HAFB CAF single 1.059 0.020
CZ3 HCL CCL single 1.099 0.020
CZ3 HNBP NBP single 1.010 0.020
CZ3 HCF CCF single 1.099 0.020
CZ3 HAD CAD single 1.059 0.020
CZ3 HADA CAD single 1.059 0.020
CZ3 HADB CAD single 1.059 0.020
CZ3 HNBR NBR single 1.010 0.020
CZ3 HAB CAB single 1.059 0.020
CZ3 HABA CAB single 1.059 0.020
CZ3 HABB CAB single 1.059 0.020
CZ3 HBF CBF single 1.092 0.020
CZ3 HBFA CBF single 1.092 0.020
CZ3 HBBA CBB single 1.092 0.020
CZ3 HBBB CBB single 1.092 0.020
CZ3 HBDA CBD single 1.092 0.020
CZ3 HBDB CBD single 1.092 0.020
CZ3 HCJ CCJ single 1.099 0.020
CZ3 HBH CBH single 1.092 0.020
CZ3 HBHA CBH single 1.092 0.020
CZ3 HAW CAW single 1.083 0.020
CZ3 HAS CAS single 1.083 0.020
CZ3 HAP CAP single 1.083 0.020
CZ3 HAT CAT single 1.083 0.020
CZ3 HAX CAX single 1.083 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
CZ3 OAJ CBZ NCN 123.000 3.000
CZ3 OAJ CBZ CCL 120.500 3.000
CZ3 NCN CBZ CCL 116.500 3.000
CZ3 CBZ NCN CCJ 121.000 3.000
CZ3 CBZ NCN CBF 127.000 3.000
CZ3 CCJ NCN CBF 112.000 3.000
CZ3 NCN CCJ HCJ 109.470 3.000
CZ3 NCN CCJ CBH 105.000 3.000
CZ3 NCN CCJ CBD 105.000 3.000
CZ3 HCJ CCJ CBH 108.340 3.000
CZ3 HCJ CCJ CBD 108.340 3.000
CZ3 CBH CCJ CBD 109.470 3.000
CZ3 CCJ CBH HBH 109.470 3.000
CZ3 CCJ CBH HBHA 109.470 3.000
CZ3 CCJ CBH NCP 109.500 3.000
CZ3 HBH CBH HBHA 107.900 3.000
CZ3 HBH CBH NCP 109.500 3.000
CZ3 HBHA CBH NCP 109.500 3.000
CZ3 CBH NCP CCD 126.000 3.000
CZ3 CBH NCP NBN 108.000 3.000
CZ3 CCD NCP NBN 108.000 3.000
CZ3 NCP CCD SBV 108.000 3.000
CZ3 NCP CCD NBL 108.000 3.000
CZ3 SBV CCD NBL 108.000 3.000
CZ3 CCD SBV CCB 99.979 3.000
CZ3 SBV CCB CAX 120.000 3.000
CZ3 SBV CCB CAW 120.000 3.000
CZ3 CAX CCB CAW 120.000 3.000
CZ3 CCB CAX HAX 120.000 3.000
CZ3 CCB CAX CAT 120.000 3.000
CZ3 HAX CAX CAT 120.000 3.000
CZ3 CAX CAT HAT 120.000 3.000
CZ3 CAX CAT CAP 120.000 3.000
CZ3 HAT CAT CAP 120.000 3.000
CZ3 CAT CAP HAP 120.000 3.000
CZ3 CAT CAP CAS 120.000 3.000
CZ3 HAP CAP CAS 120.000 3.000
CZ3 CAP CAS HAS 120.000 3.000
CZ3 CAP CAS CAW 120.000 3.000
CZ3 HAS CAS CAW 120.000 3.000
CZ3 CAS CAW HAW 120.000 3.000
CZ3 CAS CAW CCB 120.000 3.000
CZ3 HAW CAW CCB 120.000 3.000
CZ3 CCD NBL NBJ 108.000 3.000
CZ3 NBL NBJ NBN 108.000 3.000
CZ3 NBJ NBN NCP 108.000 3.000
CZ3 CCJ CBD HBDA 109.470 3.000
CZ3 CCJ CBD HBDB 109.470 3.000
CZ3 CCJ CBD CBB 111.000 3.000
CZ3 HBDA CBD HBDB 107.900 3.000
CZ3 HBDA CBD CBB 109.470 3.000
CZ3 HBDB CBD CBB 109.470 3.000
CZ3 CBD CBB HBBA 109.470 3.000
CZ3 CBD CBB HBBB 109.470 3.000
CZ3 CBD CBB CBF 111.000 3.000
CZ3 HBBA CBB HBBB 107.900 3.000
CZ3 HBBA CBB CBF 109.470 3.000
CZ3 HBBB CBB CBF 109.470 3.000
CZ3 CBB CBF HBFA 109.470 3.000
CZ3 CBB CBF HBF 109.470 3.000
CZ3 CBB CBF NCN 105.000 3.000
CZ3 HBFA CBF HBF 107.900 3.000
CZ3 HBFA CBF NCN 109.470 3.000
CZ3 HBF CBF NCN 109.470 3.000
CZ3 CBZ CCL HCL 108.810 3.000
CZ3 CBZ CCL NBP 111.600 3.000
CZ3 CBZ CCL CCH 109.470 3.000
CZ3 HCL CCL NBP 108.550 3.000
CZ3 HCL CCL CCH 108.340 3.000
CZ3 NBP CCL CCH 110.000 3.000
CZ3 CCL NBP HNBP 118.500 3.000
CZ3 CCL NBP CBX 121.500 3.000
CZ3 HNBP NBP CBX 120.000 3.000
CZ3 NBP CBX CCF 116.500 3.000
CZ3 NBP CBX OAH 123.000 3.000
CZ3 CCF CBX OAH 120.500 3.000
CZ3 CBX CCF HCF 108.810 3.000
CZ3 CBX CCF NBR 111.600 3.000
CZ3 CBX CCF CAD 109.470 3.000
CZ3 HCF CCF NBR 108.550 3.000
CZ3 HCF CCF CAD 108.340 3.000
CZ3 NBR CCF CAD 110.000 3.000
CZ3 CCF NBR HNBR 118.500 3.000
CZ3 CCF NBR CAB 120.000 3.000
CZ3 HNBR NBR CAB 118.500 3.000
CZ3 NBR CAB HABB 109.470 3.000
CZ3 NBR CAB HABA 109.470 3.000
CZ3 NBR CAB HAB 109.470 3.000
CZ3 HABB CAB HABA 109.470 3.000
CZ3 HABB CAB HAB 109.470 3.000
CZ3 HABA CAB HAB 109.470 3.000
CZ3 CCF CAD HADB 109.470 3.000
CZ3 CCF CAD HADA 109.470 3.000
CZ3 CCF CAD HAD 109.470 3.000
CZ3 HADB CAD HADA 109.470 3.000
CZ3 HADB CAD HAD 109.470 3.000
CZ3 HADA CAD HAD 109.470 3.000
CZ3 CCL CCH HCH 108.340 3.000
CZ3 CCL CCH CAF 111.000 3.000
CZ3 CCL CCH OBT 109.470 3.000
CZ3 HCH CCH CAF 108.340 3.000
CZ3 HCH CCH OBT 109.470 3.000
CZ3 CAF CCH OBT 109.470 3.000
CZ3 CCH CAF HAFB 109.470 3.000
CZ3 CCH CAF HAFA 109.470 3.000
CZ3 CCH CAF HAF 109.470 3.000
CZ3 HAFB CAF HAFA 109.470 3.000
CZ3 HAFB CAF HAF 109.470 3.000
CZ3 HAFA CAF HAF 109.470 3.000
CZ3 CCH OBT CAZ 111.800 3.000
CZ3 OBT CAZ HAZ 109.470 3.000
CZ3 OBT CAZ HAZA 109.470 3.000
CZ3 OBT CAZ CAN 109.500 3.000
CZ3 HAZ CAZ HAZA 107.900 3.000
CZ3 HAZ CAZ CAN 109.500 3.000
CZ3 HAZA CAZ CAN 109.500 3.000
CZ3 CAZ CAN CAL 180.000 3.000
CZ3 CAN CAL CAK 180.000 3.000
CZ3 CAL CAK CAM 180.000 3.000
CZ3 CAK CAM CAY 180.000 3.000
CZ3 CAM CAY HAY 109.500 3.000
CZ3 CAM CAY HAYA 109.500 3.000
CZ3 CAM CAY OBS 109.500 3.000
CZ3 HAY CAY HAYA 107.900 3.000
CZ3 HAY CAY OBS 109.470 3.000
CZ3 HAYA CAY OBS 109.470 3.000
CZ3 CAY OBS CCG 111.800 3.000
CZ3 OBS CCG HCG 109.470 3.000
CZ3 OBS CCG CAE 109.470 3.000
CZ3 OBS CCG CCK 109.470 3.000
CZ3 HCG CCG CAE 108.340 3.000
CZ3 HCG CCG CCK 108.340 3.000
CZ3 CAE CCG CCK 111.000 3.000
CZ3 CCG CAE HAEB 109.470 3.000
CZ3 CCG CAE HAEA 109.470 3.000
CZ3 CCG CAE HAE 109.470 3.000
CZ3 HAEB CAE HAEA 109.470 3.000
CZ3 HAEB CAE HAE 109.470 3.000
CZ3 HAEA CAE HAE 109.470 3.000
CZ3 CCG CCK HCK 108.340 3.000
CZ3 CCG CCK NBO 110.000 3.000
CZ3 CCG CCK CBY 109.470 3.000
CZ3 HCK CCK NBO 108.550 3.000
CZ3 HCK CCK CBY 108.810 3.000
CZ3 NBO CCK CBY 111.600 3.000
CZ3 CCK NBO HNBO 118.500 3.000
CZ3 CCK NBO C 121.500 3.000
CZ3 HNBO NBO C 120.000 3.000
CZ3 NBO C CA 116.500 3.000
CZ3 NBO C O 123.000 3.000
CZ3 CA C O 120.500 3.000
CZ3 C CA HA 108.810 3.000
CZ3 C CA N 111.600 3.000
CZ3 C CA CB 109.470 3.000
CZ3 HA CA N 108.550 3.000
CZ3 HA CA CB 108.340 3.000
CZ3 N CA CB 110.000 3.000
CZ3 CA N HN 118.500 3.000
CZ3 CA N CAA 120.000 3.000
CZ3 HN N CAA 118.500 3.000
CZ3 N CAA HAAB 109.470 3.000
CZ3 N CAA HAAA 109.470 3.000
CZ3 N CAA HAA 109.470 3.000
CZ3 HAAB CAA HAAA 109.470 3.000
CZ3 HAAB CAA HAA 109.470 3.000
CZ3 HAAA CAA HAA 109.470 3.000
CZ3 CA CB HBD 109.470 3.000
CZ3 CA CB HBB 109.470 3.000
CZ3 CA CB HB 109.470 3.000
CZ3 HBD CB HBB 109.470 3.000
CZ3 HBD CB HB 109.470 3.000
CZ3 HBB CB HB 109.470 3.000
CZ3 CCK CBY OAI 120.500 3.000
CZ3 CCK CBY NCM 116.500 3.000
CZ3 OAI CBY NCM 123.000 3.000
CZ3 CBY NCM CBE 127.000 3.000
CZ3 CBY NCM CCI 121.000 3.000
CZ3 CBE NCM CCI 112.000 3.000
CZ3 NCM CBE HBE 109.470 3.000
CZ3 NCM CBE HBEA 109.470 3.000
CZ3 NCM CBE CBA 105.000 3.000
CZ3 HBE CBE HBEA 107.900 3.000
CZ3 HBE CBE CBA 109.470 3.000
CZ3 HBEA CBE CBA 109.470 3.000
CZ3 CBE CBA HBA 109.470 3.000
CZ3 CBE CBA HBAA 109.470 3.000
CZ3 CBE CBA CBC 111.000 3.000
CZ3 HBA CBA HBAA 107.900 3.000
CZ3 HBA CBA CBC 109.470 3.000
CZ3 HBAA CBA CBC 109.470 3.000
CZ3 CBA CBC HBCA 109.470 3.000
CZ3 CBA CBC HBC 109.470 3.000
CZ3 CBA CBC CCI 111.000 3.000
CZ3 HBCA CBC HBC 107.900 3.000
CZ3 HBCA CBC CCI 109.470 3.000
CZ3 HBC CBC CCI 109.470 3.000
CZ3 NCM CCI HCI 109.470 3.000
CZ3 NCM CCI CBG 105.000 3.000
CZ3 NCM CCI CBC 105.000 3.000
CZ3 HCI CCI CBG 108.340 3.000
CZ3 HCI CCI CBC 108.340 3.000
CZ3 CBG CCI CBC 109.470 3.000
CZ3 CCI CBG HBG 109.470 3.000
CZ3 CCI CBG HBGA 109.470 3.000
CZ3 CCI CBG NCO 109.500 3.000
CZ3 HBG CBG HBGA 107.900 3.000
CZ3 HBG CBG NCO 109.500 3.000
CZ3 HBGA CBG NCO 109.500 3.000
CZ3 CBG NCO NBM 108.000 3.000
CZ3 CBG NCO CCC 126.000 3.000
CZ3 NBM NCO CCC 108.000 3.000
CZ3 NCO NBM NBI 108.000 3.000
CZ3 NBM NBI NBK 108.000 3.000
CZ3 NBI NBK CCC 108.000 3.000
CZ3 NCO CCC SBU 108.000 3.000
CZ3 NCO CCC NBK 108.000 3.000
CZ3 SBU CCC NBK 108.000 3.000
CZ3 CCC SBU CCA 100.026 3.000
CZ3 SBU CCA CAU 120.000 3.000
CZ3 SBU CCA CAV 120.000 3.000
CZ3 CAU CCA CAV 120.000 3.000
CZ3 CCA CAU HAU 120.000 3.000
CZ3 CCA CAU CAQ 120.000 3.000
CZ3 HAU CAU CAQ 120.000 3.000
CZ3 CCA CAV HAV 120.000 3.000
CZ3 CCA CAV CAR 120.000 3.000
CZ3 HAV CAV CAR 120.000 3.000
CZ3 CAV CAR HAR 120.000 3.000
CZ3 CAV CAR CAO 120.000 3.000
CZ3 HAR CAR CAO 120.000 3.000
CZ3 CAR CAO HAO 120.000 3.000
CZ3 CAR CAO CAQ 120.000 3.000
CZ3 HAO CAO CAQ 120.000 3.000
CZ3 CAO CAQ HAQ 120.000 3.000
CZ3 CAO CAQ CAU 120.000 3.000
CZ3 HAQ CAQ CAU 120.000 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
CZ3 CONST_1 OAJ CBZ NCN CCJ 0.000 0.000 0
CZ3 var_1 CBZ NCN CBF CBB -150.000 20.000 1
CZ3 var_2 CBZ NCN CCJ CBD 180.000 20.000 3
CZ3 var_3 NCN CCJ CBH NCP 175.898 20.000 3
CZ3 var_4 CCJ CBH NCP CCD -94.942 20.000 1
CZ3 CONST_2 CBH NCP NBN NBJ 180.000 0.000 0
CZ3 CONST_3 CBH NCP CCD NBL 180.000 0.000 0
CZ3 var_5 NCP CCD SBV CCB -176.768 20.000 1
CZ3 var_6 CCD SBV CCB CAX -44.756 20.000 1
CZ3 CONST_4 SBV CCB CAW CAS 180.000 0.000 0
CZ3 CONST_5 SBV CCB CAX CAT 180.000 0.000 0
CZ3 CONST_6 CCB CAX CAT CAP 0.000 0.000 0
CZ3 CONST_7 CAX CAT CAP CAS 0.000 0.000 0
CZ3 CONST_8 CAT CAP CAS CAW 0.000 0.000 0
CZ3 CONST_9 CAP CAS CAW CCB 0.000 0.000 0
CZ3 CONST_10 NCP CCD NBL NBJ 0.000 0.000 0
CZ3 CONST_11 CCD NBL NBJ NBN 0.000 0.000 0
CZ3 CONST_12 NBL NBJ NBN NCP 0.000 0.000 0
CZ3 var_7 NCN CCJ CBD CBB -30.000 20.000 3
CZ3 var_8 CCJ CBD CBB CBF 30.000 20.000 3
CZ3 var_9 CBD CBB CBF NCN -30.000 20.000 3
CZ3 var_10 OAJ CBZ CCL CCH 113.088 20.000 3
CZ3 var_11 CBZ CCL NBP CBX 58.020 20.000 3
CZ3 CONST_13 CCL NBP CBX OAH 0.000 0.000 0
CZ3 var_12 NBP CBX CCF CAD -72.125 20.000 3
CZ3 var_13 CBX CCF NBR CAB -158.333 20.000 3
CZ3 var_14 CCF NBR CAB HAB -179.973 20.000 1
CZ3 var_15 CBX CCF CAD HAD -59.997 20.000 3
CZ3 var_16 CBZ CCL CCH OBT -53.620 20.000 3
CZ3 var_17 CCL CCH CAF HAF 59.980 20.000 3
CZ3 var_18 CCL CCH OBT CAZ 154.390 20.000 1
CZ3 var_19 CCH OBT CAZ CAN -175.391 20.000 1
CZ3 var_20 OBT CAZ CAN CAL -126.997 20.000 1
CZ3 var_21 CAZ CAN CAL CAK 11.076 20.000 1
CZ3 var_22 CAN CAL CAK CAM 108.852 20.000 1
CZ3 var_23 CAL CAK CAM CAY -86.688 20.000 1
CZ3 var_24 CAK CAM CAY OBS 180.000 20.000 1
CZ3 var_25 CAM CAY OBS CCG 179.989 20.000 1
CZ3 var_26 CAY OBS CCG CCK 149.999 20.000 1
CZ3 var_27 OBS CCG CAE HAE 60.022 20.000 3
CZ3 var_28 OBS CCG CCK CBY -59.129 20.000 3
CZ3 var_29 CCG CCK NBO C 157.200 20.000 3
CZ3 CONST_14 CCK NBO C O 0.000 0.000 0
CZ3 var_30 NBO C CA CB -59.980 20.000 3
CZ3 var_31 C CA N CAA -154.973 20.000 3
CZ3 var_32 CA N CAA HAA -179.961 20.000 1
CZ3 var_33 C CA CB HB 60.011 20.000 3
CZ3 var_34 CCG CCK CBY NCM -80.063 20.000 3
CZ3 CONST_15 CCK CBY NCM CCI 180.000 0.000 0
CZ3 var_35 CBY NCM CBE CBA -150.000 20.000 1
CZ3 var_36 NCM CBE CBA CBC -30.000 20.000 3
CZ3 var_37 CBE CBA CBC CCI 30.000 20.000 3
CZ3 var_38 CBY NCM CCI CBG -60.000 20.000 3
CZ3 var_39 NCM CCI CBC CBA -30.000 20.000 3
CZ3 var_40 NCM CCI CBG NCO 178.463 20.000 3
CZ3 var_41 CCI CBG NCO CCC 95.546 20.000 1
CZ3 CONST_16 CBG NCO NBM NBI 180.000 0.000 0
CZ3 CONST_17 NCO NBM NBI NBK 0.000 0.000 0
CZ3 CONST_18 NBM NBI NBK CCC 0.000 0.000 0
CZ3 CONST_19 CBG NCO CCC SBU 0.000 0.000 0
CZ3 CONST_20 NCO CCC NBK NBI 0.000 0.000 0
CZ3 var_42 NCO CCC SBU CCA -175.217 20.000 1
CZ3 var_43 CCC SBU CCA CAV -94.864 20.000 1
CZ3 CONST_21 SBU CCA CAU CAQ 180.000 0.000 0
CZ3 CONST_22 CCA CAU CAQ CAO 0.000 0.000 0
CZ3 CONST_23 SBU CCA CAV CAR 180.000 0.000 0
CZ3 CONST_24 CCA CAV CAR CAO 0.000 0.000 0
CZ3 CONST_25 CAV CAR CAO CAQ 0.000 0.000 0
CZ3 CONST_26 CAR CAO CAQ CAU 0.000 0.000 0
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
CZ3 chir_01 CCI CBG CBC NCM positiv
CZ3 chir_02 CCK CBY NBO CCG negativ
CZ3 chir_03 CA C CB N positiv
CZ3 chir_04 CCG CCK CAE OBS negativ
CZ3 chir_05 CCH OBT CAF CCL positiv
CZ3 chir_06 CCL CCH NBP CBZ positiv
CZ3 chir_07 CCF CBX CAD NBR positiv
CZ3 chir_08 CCJ NCN CBD CBH 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
CZ3 plan-1 CAU 0.020
CZ3 plan-1 CAQ 0.020
CZ3 plan-1 CCA 0.020
CZ3 plan-1 HAU 0.020
CZ3 plan-1 CAO 0.020
CZ3 plan-1 CAR 0.020
CZ3 plan-1 CAV 0.020
CZ3 plan-1 HAQ 0.020
CZ3 plan-1 HAO 0.020
CZ3 plan-1 HAR 0.020
CZ3 plan-1 HAV 0.020
CZ3 plan-1 SBU 0.020
CZ3 plan-2 CCC 0.020
CZ3 plan-2 SBU 0.020
CZ3 plan-2 NBK 0.020
CZ3 plan-2 NCO 0.020
CZ3 plan-2 NBI 0.020
CZ3 plan-2 NBM 0.020
CZ3 plan-2 CBG 0.020
CZ3 plan-3 NCM 0.020
CZ3 plan-3 CCI 0.020
CZ3 plan-3 CBE 0.020
CZ3 plan-3 CBY 0.020
CZ3 plan-4 CBY 0.020
CZ3 plan-4 NCM 0.020
CZ3 plan-4 OAI 0.020
CZ3 plan-4 CCK 0.020
CZ3 plan-5 NBO 0.020
CZ3 plan-5 CCK 0.020
CZ3 plan-5 C 0.020
CZ3 plan-5 HNBO 0.020
CZ3 plan-6 C 0.020
CZ3 plan-6 NBO 0.020
CZ3 plan-6 O 0.020
CZ3 plan-6 CA 0.020
CZ3 plan-6 HNBO 0.020
CZ3 plan-7 N 0.020
CZ3 plan-7 CA 0.020
CZ3 plan-7 CAA 0.020
CZ3 plan-7 HN 0.020
CZ3 plan-8 NBP 0.020
CZ3 plan-8 CCL 0.020
CZ3 plan-8 CBX 0.020
CZ3 plan-8 HNBP 0.020
CZ3 plan-9 CBX 0.020
CZ3 plan-9 NBP 0.020
CZ3 plan-9 OAH 0.020
CZ3 plan-9 CCF 0.020
CZ3 plan-9 HNBP 0.020
CZ3 plan-10 NBR 0.020
CZ3 plan-10 CCF 0.020
CZ3 plan-10 CAB 0.020
CZ3 plan-10 HNBR 0.020
CZ3 plan-11 CBZ 0.020
CZ3 plan-11 CCL 0.020
CZ3 plan-11 OAJ 0.020
CZ3 plan-11 NCN 0.020
CZ3 plan-12 NCN 0.020
CZ3 plan-12 CBZ 0.020
CZ3 plan-12 CBF 0.020
CZ3 plan-12 CCJ 0.020
CZ3 plan-13 NCP 0.020
CZ3 plan-13 CBH 0.020
CZ3 plan-13 NBN 0.020
CZ3 plan-13 CCD 0.020
CZ3 plan-13 NBJ 0.020
CZ3 plan-13 NBL 0.020
CZ3 plan-13 SBV 0.020
CZ3 plan-14 CCB 0.020
CZ3 plan-14 SBV 0.020
CZ3 plan-14 CAW 0.020
CZ3 plan-14 CAX 0.020
CZ3 plan-14 CAS 0.020
CZ3 plan-14 CAP 0.020
CZ3 plan-14 CAT 0.020
CZ3 plan-14 HAW 0.020
CZ3 plan-14 HAS 0.020
CZ3 plan-14 HAP 0.020
CZ3 plan-14 HAT 0.020
CZ3 plan-14 HAX 0.020
# ------------------------------------------------------
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