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3JJ

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
NBICBJdoub1.29Å1.33ÅAromatic
NBICBHsing1.31Å1.36ÅAromatic
CBJSBKsing1.71Å1.64ÅAromatic
CBLCBHsing1.51Å1.55Å
CBHCBGdoub1.35Å1.34ÅAromatic
SBKCBGsing1.76Å1.75ÅAromatic
CBGCBDsing1.48Å1.35Å
CBDCBCdoub1.40Å1.41ÅAromatic
CBDCBEsing1.40Å1.40ÅAromatic
CBCCBBsing1.38Å1.41ÅAromatic
CBECBFdoub1.38Å1.41ÅAromatic
CBBCBAdoub1.38Å1.40ÅAromatic
CBFCBAsing1.38Å1.41ÅAromatic
CBACAZsing1.51Å1.43Å
CAZNAYsing1.47Å1.47Å
NAYCAVsing1.35Å1.36Å
CASCARsing1.54Å1.54Å
CASCATsing1.55Å1.46Å
CAVOAWdoub1.21Å1.22Å
CAVCARsing1.51Å1.41Å
CARNAQsing1.47Å1.50Å
CATOAXsing1.43Å1.44Å
CATCAUsing1.55Å1.53Å
NAQCAUsing1.47Å1.48Å
NAQCAOsing1.35Å1.36Å
OAPCAOdoub1.21Å1.21Å
CAOCAIsing1.51Å1.53Å
CALCAJsing1.53Å1.54Å
CAICAJsing1.53Å1.56Å
CAINAHsing1.47Å1.45Å
CAJCAMsing1.53Å1.56Å
CAJCAKsing1.53Å1.55Å
NAHCsing1.35Å1.32Å
CG2CBsing1.53Å1.53Å
OCdoub1.21Å1.23Å
CCAsing1.51Å1.55Å
CG1CBsing1.53Å1.53Å
CBCAsing1.53Å1.53Å
CBCBOsing1.53Å1.54Å
CANsing1.47Å1.48Å
NCAAsing1.35Å1.35Å
CADCAAsing1.51Å1.54Å
CAAOACdoub1.21Å1.23Å
CADH1sing1.09Å1.10Å
CADH2sing1.09Å1.10Å
CADH3sing1.09Å1.10Å
NH4sing0.97Å1.00Å
CAH5sing1.09Å1.10Å
CG1H6sing1.09Å1.10Å
CG1H7sing1.09Å1.10Å
CG1H8sing1.09Å1.10Å
CBOH9sing1.09Å1.10Å
CBOH10sing1.09Å1.10Å
CBOH11sing1.09Å1.10Å
CG2H12sing1.09Å1.10Å
CG2H13sing1.09Å1.10Å
CG2H14sing1.09Å1.10Å
NAHH15sing0.97Å1.00Å
CAIH16sing1.09Å1.10Å
CALH17sing1.09Å1.10Å
CALH18sing1.09Å1.10Å
CALH19sing1.09Å1.10Å
CAMH20sing1.09Å1.10Å
CAMH21sing1.09Å1.10Å
CAMH22sing1.09Å1.10Å
CAKH23sing1.09Å1.10Å
CAKH24sing1.09Å1.10Å
CAKH25sing1.09Å1.10Å
CAUH26sing1.09Å1.10Å
CAUH27sing1.09Å1.10Å
CATH28sing1.09Å1.10Å
OAXH29sing0.97Å0.95Å
CASH30sing1.09Å1.10Å
CASH31sing1.09Å1.10Å
CARH32sing1.09Å1.10Å
NAYH33sing0.97Å1.00Å
CAZH34sing1.09Å1.10Å
CAZH35sing1.09Å1.10Å
CBFH36sing1.08Å1.08Å
CBEH37sing1.08Å1.08Å
CBBH38sing1.08Å1.08Å
CBCH39sing1.08Å1.08Å
CBJH40sing1.08Å1.08Å
CBLH41sing1.09Å1.10Å
CBLH42sing1.09Å1.10Å
CBLH43sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CBJNBICBH115.8°117.2°
NBICBJSBK108.5°110.4°
NBICBJH40125.7°124.8°
NBICBHCBL119.5°122.9°
NBICBHCBG114.9°114.3°
CBJSBKCBG95.4°90.3°
SBKCBJH40125.8°124.8°
CBLCBHCBG125.6°122.9°
CBHCBLH41109.5°109.5°
CBHCBLH42109.5°109.6°
CBHCBLH43109.5°109.5°
CBHCBGSBK105.4°107.8°
CBHCBGCBD128.6°126.1°
SBKCBGCBD126.0°126.1°
CBGCBDCBC122.3°120.1°
CBGCBDCBE120.4°120.1°
CBCCBDCBE117.3°119.8°
CBDCBCCBB121.1°119.8°
CBDCBCH39119.5°120.1°
CBDCBECBF121.7°119.8°
CBDCBEH37119.2°120.1°
CBCCBBCBA121.7°120.1°
CBCCBBH38119.1°119.9°
CBBCBCH39119.5°120.1°
CBECBFCBA120.9°120.2°
CBECBFH36119.5°119.9°
CBFCBEH37119.1°120.1°
CBBCBACBF117.3°120.3°
CBBCBACAZ118.4°119.8°
CBACBBH38119.2°119.9°
CBFCBACAZ124.3°119.9°
CBACBFH36119.5°119.9°
CBACAZNAY109.5°109.4°
CBACAZH34109.5°109.4°
CBACAZH35109.5°109.5°
CAZNAYCAV121.1°120.0°
CAZNAYH33119.5°120.0°
NAYCAZH34109.5°109.5°
NAYCAZH35109.5°109.4°
NAYCAVOAW122.4°120.0°
NAYCAVCAR117.9°120.0°
CAVNAYH33119.4°120.0°
CARCASCAT105.4°103.0°
CASCARCAV110.1°109.9°
CASCARNAQ106.1°107.3°
CARCASH30110.5°110.7°
CARCASH31110.5°110.7°
CASCARH32108.5°109.9°
CASCATOAX106.9°111.0°
CASCATCAU106.5°101.6°
CASCATH28111.2°111.0°
CATCASH30110.5°111.0°
CATCASH31110.5°110.4°
OAWCAVCAR119.7°120.0°
CAVCARNAQ112.3°110.1°
CAVCARH32110.5°110.0°
CARNAQCAU108.7°108.7°
CARNAQCAO120.7°125.7°
NAQCARH32109.2°109.7°
OAXCATCAU110.4°111.0°
OAXCATH28111.5°110.9°
CATOAXH29109.5°114.0°
CATCAUNAQ105.0°104.8°
CATCAUH26110.6°110.4°
CATCAUH27110.6°110.5°
CAUCATH28110.1°111.0°
CAUNAQCAO130.5°125.6°
NAQCAUH26110.6°110.4°
NAQCAUH27110.6°110.3°
NAQCAOOAP122.6°120.0°
NAQCAOCAI117.8°120.0°
OAPCAOCAI119.5°120.0°
CAOCAICAJ114.7°109.5°
CAOCAINAH110.8°109.5°
CAOCAIH16108.4°109.5°
CALCAJCAI111.5°109.5°
CALCAJCAM108.7°109.4°
CALCAJCAK108.0°109.5°
CAJCALH17109.5°109.5°
CAJCALH18109.4°109.5°
CAJCALH19109.5°109.4°
CAJCAINAH105.4°109.5°
CAICAJCAM112.0°109.5°
CAICAJCAK108.5°109.5°
CAJCAIH16108.0°109.4°
CAINAHC123.1°120.0°
CAINAHH15118.4°120.0°
NAHCAIH16109.4°109.4°
CAMCAJCAK107.9°109.5°
CAJCAMH20109.5°109.5°
CAJCAMH21109.5°109.5°
CAJCAMH22109.5°109.5°
CAJCAKH23109.5°109.5°
CAJCAKH24109.5°109.5°
CAJCAKH25109.5°109.4°
NAHCO123.2°120.0°
NAHCCA113.5°120.0°
CNAHH15118.5°120.0°
CG2CBCG1111.3°109.5°
CG2CBCA109.3°109.5°
CG2CBCBO107.6°109.4°
CBCG2H12109.5°109.4°
CBCG2H13109.5°109.5°
CBCG2H14109.5°109.5°
OCCA122.6°120.0°
CCACB117.0°109.5°
CCAN105.9°109.5°
CCAH5107.1°109.5°
CG1CBCA112.1°109.5°
CG1CBCBO108.5°109.4°
CBCG1H6109.5°109.5°
CBCG1H7109.5°109.5°
CBCG1H8109.5°109.5°
CACBCBO107.9°109.5°
CBCAN111.3°109.5°
CBCAH5107.3°109.4°
CBCBOH9109.5°109.4°
CBCBOH10109.5°109.5°
CBCBOH11109.5°109.4°
CANCAA124.5°120.0°
CANH4117.8°120.0°
NCAH5107.9°109.5°
NCAACAD118.2°120.0°
NCAAOAC122.4°120.0°
CAANH4117.8°120.0°
CADCAAOAC119.4°120.0°
CAACADH1109.5°109.5°
CAACADH2109.4°109.5°
CAACADH3109.5°109.4°
H1CADH2109.5°109.5°
H1CADH3109.5°109.5°
H2CADH3109.5°109.5°
H6CG1H7109.5°109.5°
H6CG1H8109.4°109.4°
H7CG1H8109.5°109.5°
H9CBOH10109.4°109.5°
H9CBOH11109.5°109.5°
H10CBOH11109.5°109.5°
H12CG2H13109.5°109.5°
H12CG2H14109.4°109.5°
H13CG2H14109.5°109.4°
H17CALH18109.5°109.5°
H17CALH19109.4°109.5°
H18CALH19109.5°109.4°
H20CAMH21109.5°109.4°
H20CAMH22109.5°109.5°
H21CAMH22109.5°109.5°
H23CAKH24109.5°109.5°
H23CAKH25109.5°109.4°
H24CAKH25109.4°109.5°
H26CAUH27109.5°110.4°
H30CASH31109.5°110.7°
H34CAZH35109.4°109.5°
H41CBLH42109.4°109.4°
H41CBLH43109.5°109.4°
H42CBLH43109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
NBICBJSBKH40180.0°179.9°
CBJNBICBHCBL180.0°180.0°
CBJNBICBHCBG0.5°0.5°
NBICBJSBKCBG0.2°0.0°
CBHNBICBJSBK0.1°0.3°
NBICBHCBLCBG179.4°179.4°
NBICBHCBGSBK0.6°0.5°
NBICBHCBGCBD178.9°179.8°
CBHNBICBJH40179.9°179.8°
NBICBHCBLH410.0°95.3°
NBICBHCBLH42120.0°144.7°
NBICBHCBLH43120.0°24.7°
CBJSBKCBGCBH0.4°0.3°
CBJSBKCBGCBD179.1°179.9°
CBLCBHCBGSBK180.0°179.9°
CBLCBHCBGCBD0.5°0.4°
CBHCBLH41H42120.0°120.1°
CBHCBLH41H43120.0°120.0°
CBHCBLH42H43120.0°120.1°
CBHCBGSBKCBD179.5°179.7°
CBHCBGCBDCBC36.8°47.4°
CBHCBGCBDCBE143.8°132.9°
CBGCBHCBLH41179.4°85.3°
CBGCBHCBLH4259.4°34.7°
CBGCBHCBLH4360.6°154.7°
SBKCBGCBDCBC142.5°132.2°
SBKCBGCBDCBE36.9°47.4°
CBGSBKCBJH40179.8°179.9°
CBGCBDCBCCBE179.4°179.7°
CBGCBDCBCCBB179.9°180.0°
CBGCBDCBECBF179.5°180.0°
CBGCBDCBEH370.6°0.1°
CBGCBDCBCH390.1°0.0°
CBDCBCCBBH39180.0°180.0°
CBCCBDCBECBF1.1°0.3°
CBDCBCCBBCBA0.2°0.0°
CBCCBDCBEH37178.9°179.7°
CBDCBCCBBH38179.8°180.0°
CBECBDCBCCBB0.5°0.3°
CBDCBECBFH37180.0°179.9°
CBDCBECBFCBA1.4°0.1°
CBDCBECBFH36178.6°179.9°
CBECBDCBCH39179.5°179.7°
CBCCBBCBAH38180.0°180.0°
CBCCBBCBACBF0.4°0.3°
CBCCBBCBACAZ179.3°180.0°
CBECBFCBACBB1.0°0.3°
CBECBFCBAH36180.0°180.0°
CBECBFCBACAZ178.7°179.9°
CBBCBACBFCAZ179.6°179.7°
CBBCBACAZNAY168.7°90.3°
CBBCBACAZH3471.3°149.7°
CBBCBACAZH3548.7°29.7°
CBBCBACBFH36179.0°179.8°
CBACBBCBCH39179.8°180.0°
CBFCBACAZNAY10.9°90.0°
CBFCBACAZH34109.1°29.9°
CBFCBACAZH35130.9°150.0°
CBACBFCBEH37178.6°180.0°
CBFCBACBBH38179.6°179.7°
CBACAZNAYH34120.0°119.9°
CBACAZNAYH35120.0°120.0°
CBACAZNAYCAV92.6°180.0°
CBACAZNAYH3387.3°0.0°
CBACAZH34H35120.0°120.1°
CAZCBACBFH361.3°0.1°
CAZCBACBBH380.7°0.1°
CAZNAYCAVH33180.0°180.0°
CAZNAYCAVOAW1.3°0.0°
CAZNAYCAVCAR176.4°180.0°
NAYCAZH34H35120.0°120.0°
NAYCAVCARCAS93.5°61.5°
NAYCAVOAWCAR177.6°180.0°
NAYCAVCARNAQ148.5°179.4°
NAYCAVCARH3226.3°59.6°
CAVNAYCAZH34147.3°60.1°
CAVNAYCAZH3527.4°60.0°
CARCASCATH30119.3°118.6°
CARCASCATH31119.3°118.3°
CASCARCAVOAW84.2°118.5°
CASCARCAVNAQ117.9°117.9°
CASCARCAVH32119.8°121.1°
CASCARNAQH32116.8°119.3°
CARCASCATOAX89.8°82.7°
CARCASCATCAU28.3°35.3°
CASCARNAQCAU0.4°1.4°
CASCARNAQCAO177.2°178.9°
CARCASCATH28148.3°153.4°
CARCASH30H31121.9°123.2°
CATCASCARCAV139.8°141.6°
CATCASCARNAQ18.1°21.9°
CASCATOAXCAU115.4°112.2°
CASCATOAXH28121.8°123.9°
CASCATCAUH28120.7°118.1°
CASCATCAUNAQ28.2°37.0°
CASCATCAUH2691.0°155.8°
CASCATCAUH27147.5°81.9°
CASCATOAXH29180.0°173.7°
CATCASH30H31121.9°123.0°
CATCASCARH3299.2°97.2°
OAWCAVCARNAQ33.8°0.6°
OAWCAVCARH32156.0°120.4°
OAWCAVNAYH33178.8°180.0°
CAVCARNAQH32122.9°121.2°
CAVCARNAQCAU120.7°118.2°
CAVCARNAQCAO62.5°61.6°
CAVCARCASH3020.5°99.6°
CAVCARCASH31100.8°23.5°
CARCAVNAYH333.6°0.0°
CARNAQCAUCAT16.5°24.3°
CARNAQCAUCAO176.4°179.8°
CARNAQCAOOAP1.1°4.7°
CARNAQCAOCAI179.5°175.3°
CARNAQCAUH26102.8°143.2°
CARNAQCAUH27135.8°94.6°
NAQCARCASH30101.3°140.6°
NAQCARCASH31137.4°96.2°
OAXCATCAUH28123.6°123.9°
OAXCATCAUNAQ87.5°81.1°
OAXCATCAUH26153.2°37.8°
OAXCATCAUH2731.8°160.1°
OAXCATCASH30150.9°35.8°
OAXCATCASH3129.6°159.0°
CATCAUNAQH26119.3°118.8°
CATCAUNAQH27119.3°118.9°
CATCAUNAQCAO159.9°155.9°
CATCAUH26H27122.1°122.4°
CAUCATOAXH2964.6°61.5°
CAUCATCASH3091.0°153.9°
CAUCATCASH31147.6°83.0°
CAUNAQCAOOAP177.1°175.1°
CAUNAQCAOCAI4.5°5.0°
NAQCAUH26H27122.1°122.2°
NAQCAUCATH28148.9°155.1°
CAUNAQCARH32116.4°120.6°
NAQCAOOAPCAI178.3°179.9°
NAQCAOCAICAJ98.9°95.1°
NAQCAOCAINAH141.9°144.9°
NAQCAOCAIH1621.9°24.9°
CAONAQCAUH2680.8°37.1°
CAONAQCAUH2740.6°85.1°
CAONAQCARH3260.4°59.6°
OAPCAOCAICAJ79.5°85.0°
OAPCAOCAINAH39.6°35.1°
OAPCAOCAIH16159.7°155.1°
CAOCAICAJCAL53.4°179.4°
CAOCAICAJNAH122.1°120.1°
CAOCAICAJH16121.0°120.0°
CAOCAINAHH16119.5°120.0°
CAOCAICAJCAM68.7°60.6°
CAOCAICAJCAK172.2°59.4°
CAOCAINAHC102.2°155.0°
CAOCAINAHH1577.8°25.1°
CALCAJCAICAM122.1°120.0°
CALCAJCAICAK118.8°120.0°
CALCAJCAINAH175.5°60.5°
CALCAJCAMCAK116.9°120.0°
CALCAJCAIH1667.6°59.4°
CAJCALH17H18120.0°120.1°
CAJCALH17H19120.0°120.0°
CAJCALH18H19120.0°119.9°
CALCAJCAMH20180.0°180.0°
CALCAJCAMH2160.0°60.0°
CALCAJCAMH2260.0°60.0°
CALCAJCAKH23180.0°55.8°
CALCAJCAKH2460.0°64.2°
CALCAJCAKH2560.0°175.7°
CAJCAINAHH16115.9°119.9°
CAICAJCAMCAK119.4°120.0°
CAJCAINAHC133.2°85.0°
CAJCAINAHH1546.8°95.0°
CAICAJCALH17180.0°60.0°
CAICAJCALH1860.0°180.0°
CAICAJCALH1960.0°60.0°
CAICAJCAMH2056.3°60.0°
CAICAJCAMH2163.7°180.0°
CAICAJCAMH22176.3°60.0°
CAICAJCAKH2359.0°64.2°
CAICAJCAKH24179.0°175.7°
CAICAJCAKH2561.1°55.7°
NAHCAICAJCAM53.4°59.4°
NAHCAICAJCAK65.7°179.4°
CAINAHCH15180.0°179.9°
CAINAHCO1.2°3.3°
CAINAHCCA169.4°176.7°
CAMCAJCAIH16170.3°179.4°
CAMCAJCALH1756.0°60.0°
CAMCAJCALH1864.0°60.1°
CAMCAJCALH19176.0°180.0°
CAJCAMH20H21120.0°120.0°
CAJCAMH20H22120.0°120.0°
CAJCAMH21H22120.0°120.0°
CAMCAJCAKH2362.6°175.8°
CAMCAJCAKH2457.4°55.7°
CAMCAJCAKH25177.3°64.3°
CAKCAJCAIH1651.2°60.6°
CAKCAJCALH1760.9°180.0°
CAKCAJCALH18179.1°59.9°
CAKCAJCALH1959.1°60.0°
CAKCAJCAMH2063.1°60.0°
CAKCAJCAMH21176.9°60.0°
CAKCAJCAMH2256.9°180.0°
CAJCAKH23H24120.0°120.1°
CAJCAKH23H25120.0°119.9°
CAJCAKH24H25120.0°120.0°
NAHCOCA169.8°180.0°
NAHCCACB104.5°69.9°
NAHCCAN130.9°170.1°
NAHCCAH516.0°50.0°
CNAHCAIH1617.3°35.0°
CG2CBCAC68.2°65.6°
CG2CBCG1CA122.7°120.1°
CG2CBCG1CBO118.2°119.9°
CG2CBCACBO116.7°119.9°
CG2CBCAN169.9°174.4°
CG2CBCAH552.1°54.4°
CG2CBCG1H6180.0°180.0°
CG2CBCG1H760.0°60.0°
CG2CBCG1H860.0°60.1°
CG2CBCBOH9180.0°60.0°
CG2CBCBOH1060.0°60.0°
CG2CBCBOH1160.0°180.0°
CBCG2H12H13120.0°120.0°
CBCG2H12H14120.0°120.0°
CBCG2H13H14120.0°120.0°
OCCACB84.9°110.1°
OCCAN39.7°9.9°
OCCAH5154.7°130.0°
OCNAHH15178.8°176.6°
CCACBCG155.6°174.3°
CCACBN121.9°120.0°
CCACBH5120.3°120.0°
CCACBCBO175.1°54.4°
CCANH5114.4°120.0°
CCANCAA92.0°155.0°
CCANH487.9°25.0°
CACNAHH1510.6°3.3°
CG1CBCACBO119.5°120.0°
CG1CBCAN66.3°54.3°
CG1CBCAH5175.9°65.7°
CBCG1H6H7120.0°120.1°
CBCG1H6H8120.0°120.0°
CBCG1H7H8120.0°120.0°
CG1CBCBOH959.5°180.0°
CG1CBCBOH1060.5°60.0°
CG1CBCBOH11179.5°60.0°
CG1CBCG2H12180.0°58.7°
CG1CBCG2H1360.0°61.3°
CG1CBCG2H1460.0°178.7°
CBCANH5117.5°119.9°
CBCANCAA139.8°85.0°
CBCANH440.2°95.1°
CACBCG1H657.3°59.9°
CACBCG1H762.7°180.0°
CACBCG1H8177.3°60.0°
CACBCBOH962.2°60.0°
CACBCBOH10177.8°180.0°
CACBCBOH1157.8°60.0°
CACBCG2H1255.7°61.4°
CACBCG2H13175.7°178.6°
CACBCG2H1464.3°58.6°
CBOCBCAN53.2°65.7°
CBOCBCAH564.6°174.3°
CBOCBCG1H661.8°60.1°
CBOCBCG1H7178.2°60.0°
CBOCBCG1H858.2°180.0°
CBCBOH9H10120.0°120.0°
CBCBOH9H11120.0°119.9°
CBCBOH10H11120.0°120.0°
CBOCBCG2H1261.2°178.6°
CBOCBCG2H1358.8°58.7°
CBOCBCG2H14178.8°61.3°
CANCAAH4180.0°180.0°
CANCAACAD4.0°180.0°
CANCAAOAC178.3°0.0°
NCAACADOAC177.8°180.0°
NCAACADH1177.8°180.0°
NCAACADH257.8°60.0°
NCAACADH362.2°60.0°
CAANCAH522.3°35.0°
CAACADH1H2120.0°120.0°
CAACADH1H3120.0°120.0°
CAACADH2H3120.0°120.0°
CADCAANH4176.0°0.0°
OACCAACADH10.0°0.0°
OACCAACADH2120.0°120.0°
OACCAACADH3120.0°120.0°
OACCAANH41.7°180.0°
H1CADH2H3120.0°120.0°
H4NCAH5157.7°145.0°
H6CG1H7H8120.0°120.0°
H9CBOH10H11120.0°120.0°
H12CG2H13H14120.0°120.0°
H15NAHCAIH16162.7°145.1°
H17CALH18H19120.0°120.0°
H20CAMH21H22120.0°120.0°
H23CAKH24H25120.0°120.0°
H26CAUCATH2829.6°86.1°
H27CAUCATH2891.8°36.2°
H28CATOAXH2958.2°62.4°
H28CATCASH3028.9°88.0°
H28CATCASH3192.4°35.1°
H30CASCARH32141.5°21.5°
H31CASCARH3220.2°144.7°
H33NAYCAZH3432.7°119.9°
H33NAYCAZH35152.7°120.0°
H36CBFCBEH371.4°0.0°
H38CBBCBCH390.2°0.0°
H41CBLH42H43120.0°119.9°

222415

PDB entries from 2024-07-10

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