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UKI

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAJCAKdoub1.39Å1.34ÅAromatic
CAJCAIsing1.38Å1.41ÅAromatic
NANCAKsing1.38Å1.34ÅAromatic
NANCAOsing1.37Å1.34ÅAromatic
CAKCALsing1.41Å1.35ÅAromatic
CAICAHdoub1.39Å1.41ÅAromatic
OBASAZdoub1.42Å1.53Å
CBHNBFsing1.47Å1.47Å
CARCAOsing1.51Å1.52Å
CAOCAPdoub1.34Å1.34ÅAromatic
OBBSAZdoub1.42Å1.52Å
CALCAPsing1.46Å1.35ÅAromatic
CALCAMdoub1.40Å1.35ÅAromatic
SAZNBCsing1.66Å1.72Å
SAZCAYsing1.81Å1.86Å
NBFCBGsing1.47Å1.48Å
NBFCBEsing1.47Å1.48Å
CAHCAMsing1.38Å1.39ÅAromatic
CAHOAGsing1.36Å1.39Å
NBCCBDsing1.47Å1.47Å
OAGC4sing1.36Å1.37Å
CAYCAWsing1.51Å1.41Å
CBECBDsing1.53Å1.54Å
C4C5doub1.39Å1.38ÅAromatic
C4N3sing1.33Å1.34ÅAromatic
C5C6sing1.38Å1.37ÅAromatic
N3C2doub1.32Å1.33ÅAromatic
CAWCAXdoub1.38Å1.40ÅAromatic
CAWCAVsing1.38Å1.40ÅAromatic
CAXCASsing1.39Å1.40ÅAromatic
C6N1doub1.32Å1.38ÅAromatic
C2N1sing1.33Å1.33ÅAromatic
C2NAQsing1.38Å1.35Å
CAVCAUdoub1.38Å1.39ÅAromatic
CASNAQsing1.40Å1.36Å
CASCATdoub1.39Å1.38ÅAromatic
CAUCATsing1.38Å1.39ÅAromatic
C5H1sing1.08Å1.08Å
C6H2sing1.08Å1.08Å
CBGH3sing1.09Å1.10Å
CBGH4sing1.09Å1.10Å
CBGH5sing1.09Å1.10Å
CBHH7sing1.09Å1.10Å
CBHH8sing1.09Å1.10Å
CBHH9sing1.09Å1.10Å
CBEH10sing1.09Å1.10Å
CBEH11sing1.09Å1.10Å
CBDH12sing1.09Å1.10Å
CBDH13sing1.09Å1.10Å
NBCH14sing0.97Å1.00Å
CAYH15sing1.09Å1.10Å
CAYH16sing1.09Å1.10Å
CAXH17sing1.08Å1.08Å
CAVH18sing1.08Å1.08Å
CAUH19sing1.08Å1.08Å
CATH20sing1.08Å1.08Å
NAQH21sing0.97Å1.00Å
CAMH22sing1.08Å1.08Å
CAPH23sing1.08Å1.08Å
CARH24sing1.09Å1.10Å
CARH25sing1.09Å1.10Å
CARH26sing1.09Å1.10Å
NANH27sing0.97Å1.00Å
CAJH28sing1.08Å1.08Å
CAIH29sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAKCAJCAI120.4°120.0°
CAJCAKNAN131.0°133.4°
CAJCAKCAL120.5°119.5°
CAKCAJH28119.8°120.0°
CAJCAICAH119.2°120.6°
CAICAJH28119.8°120.0°
CAJCAIH29120.4°119.6°
CAKNANCAO106.4°109.8°
NANCAKCAL108.4°107.1°
CAKNANH27126.8°125.1°
NANCAOCAR124.5°125.0°
NANCAOCAP111.0°109.9°
CAONANH27126.8°125.1°
CAKCALCAP108.6°106.0°
CAKCALCAM121.4°120.0°
CAICAHCAM117.4°120.3°
CAICAHOAG121.0°119.9°
CAHCAIH29120.4°119.7°
OBASAZOBB111.6°121.0°
OBASAZNBC110.0°104.3°
OBASAZCAY107.0°110.5°
CBHNBFCBG107.7°111.0°
CBHNBFCBE107.4°111.0°
NBFCBHH7109.5°109.5°
NBFCBHH8109.4°109.5°
NBFCBHH9109.4°109.5°
CARCAOCAP124.5°125.1°
CAOCARH24109.5°109.5°
CAOCARH25109.5°109.5°
CAOCARH26109.5°109.4°
CAOCAPCAL105.6°107.1°
CAOCAPH23127.2°126.4°
OBBSAZNBC108.5°104.3°
OBBSAZCAY107.5°110.5°
CAPCALCAM130.1°133.9°
CALCAPH23127.2°126.5°
CALCAMCAH121.2°119.6°
CALCAMH22119.4°120.2°
NBCSAZCAY112.1°104.4°
SAZNBCCBD113.1°120.0°
SAZNBCH14108.6°120.1°
SAZCAYCAW114.5°109.5°
SAZCAYH15108.2°109.5°
SAZCAYH16108.2°109.5°
CBGNBFCBE106.1°111.0°
NBFCBGH3109.5°109.5°
NBFCBGH4109.5°109.5°
NBFCBGH5109.5°109.4°
NBFCBECBD114.9°109.5°
NBFCBEH10108.1°109.5°
NBFCBEH11108.1°109.5°
CAMCAHOAG121.5°119.8°
CAHCAMH22119.4°120.2°
CAHOAGC4123.2°118.0°
NBCCBDCBE114.7°109.5°
NBCCBDH12108.2°109.4°
NBCCBDH13108.2°109.5°
CBDNBCH14108.5°119.9°
OAGC4C5121.3°120.4°
OAGC4N3118.3°120.5°
CAYCAWCAX121.3°120.0°
CAYCAWCAV119.7°119.9°
CAWCAYH15108.2°109.4°
CAWCAYH16108.2°109.5°
CBDCBEH10108.1°109.4°
CBDCBEH11108.1°109.5°
CBECBDH12108.2°109.5°
CBECBDH13108.2°109.5°
C5C4N3120.4°119.1°
C4C5C6118.1°118.5°
C4C5H1120.9°120.8°
C4N3C2122.1°120.6°
C5C6N1118.2°119.3°
C6C5H1121.0°120.7°
C5C6H2120.9°120.4°
N3C2N1118.3°121.6°
N3C2NAQ125.3°119.2°
CAXCAWCAV119.0°120.1°
CAWCAXCAS121.2°119.9°
CAWCAXH17119.4°120.0°
CAWCAVCAU120.6°120.1°
CAWCAVH18119.7°120.0°
CAXCASNAQ126.7°120.1°
CAXCASCAT118.1°119.9°
CASCAXH17119.4°120.1°
C6N1C2122.7°120.9°
N1C6H2120.9°120.3°
N1C2NAQ116.4°119.2°
C2NAQCAS125.2°120.0°
C2NAQH21117.4°120.0°
CAVCAUCAT119.3°120.1°
CAUCAVH18119.7°120.0°
CAVCAUH19120.4°119.9°
NAQCASCAT115.2°120.0°
CASNAQH21117.4°120.0°
CASCATCAU121.9°119.9°
CASCATH20119.0°120.1°
CATCAUH19120.4°120.0°
CAUCATH20119.0°120.0°
H3CBGH4109.5°109.4°
H3CBGH5109.5°109.5°
H4CBGH5109.5°109.5°
H7CBHH8109.5°109.4°
H7CBHH9109.5°109.4°
H8CBHH9109.5°109.4°
H10CBEH11109.5°109.4°
H12CBDH13109.4°109.5°
H15CAYH16109.4°109.5°
H24CARH25109.4°109.5°
H24CARH26109.5°109.5°
H25CARH26109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAKCAJCAIH28180.0°179.7°
CAJCAKNANCAL179.9°179.9°
CAJCAKNANCAO179.8°180.0°
CAKCAJCAICAH1.6°0.6°
CAJCAKCALCAP179.8°180.0°
CAJCAKCALCAM0.4°0.0°
CAJCAKNANH270.2°0.1°
CAKCAJCAIH29178.4°179.9°
CAICAJCAKNAN179.3°179.8°
CAICAJCAKCAL0.8°0.3°
CAJCAICAHH29180.0°179.5°
CAJCAICAHCAM2.0°0.6°
CAJCAICAHOAG178.8°179.7°
CAKNANCAOH27180.0°179.9°
CAKNANCAOCAR180.0°179.9°
CAKNANCAOCAP0.4°0.0°
NANCAKCALCAP0.3°0.0°
NANCAKCALCAM179.7°180.0°
NANCAKCAJH280.7°0.1°
CAONANCAKCAL0.1°0.0°
NANCAOCARCAP179.5°180.0°
NANCAOCAPCAL0.6°0.0°
NANCAOCAPH23179.4°180.0°
NANCAOCARH2490.3°90.0°
NANCAOCARH25149.7°30.0°
NANCAOCARH2629.8°150.0°
CAKCALCAPCAO0.5°0.0°
CAKCALCAPCAM179.4°180.0°
CAKCALCAMCAH0.8°0.0°
CAKCALCAMH22179.1°180.0°
CAKCALCAPH23179.5°180.0°
CALCAKNANH27179.9°179.9°
CALCAKCAJH28179.2°180.0°
CAICAHCAMCAL1.6°0.3°
CAICAHCAMOAG176.8°179.6°
CAICAHOAGC4105.2°114.2°
CAICAHCAMH22178.4°179.8°
CAHCAICAJH28178.4°179.7°
OBASAZOBBNBC121.4°116.8°
OBASAZOBBCAY117.1°131.5°
OBASAZNBCCAY119.0°116.1°
OBASAZNBCCBD77.6°178.9°
OBASAZCAYCAW173.4°68.4°
OBASAZNBCH14161.9°1.1°
OBASAZCAYH1565.9°171.6°
OBASAZCAYH1652.6°51.6°
CBHNBFCBGCBE114.8°123.9°
CBHNBFCBECBD103.9°66.0°
CBHNBFCBGH3180.0°63.9°
CBHNBFCBGH460.0°56.1°
CBHNBFCBGH560.0°176.1°
NBFCBHH7H8120.0°120.0°
NBFCBHH7H9120.0°120.0°
NBFCBHH8H9120.0°120.0°
CBHNBFCBEH10135.3°53.9°
CBHNBFCBEH1116.9°173.9°
CARCAOCAPCAL179.9°179.9°
CARCAOCAPH230.1°0.1°
CAOCARH24H25120.0°120.0°
CAOCARH24H26120.0°120.0°
CAOCARH25H26120.0°120.0°
CARCAONANH270.0°0.0°
CAOCAPCALH23180.0°180.0°
CAOCAPCALCAM179.9°180.0°
CAPCAOCARH2490.2°90.0°
CAPCAOCARH2529.7°150.0°
CAPCAOCARH26149.7°30.0°
CAPCAONANH27179.6°179.9°
OBBSAZNBCCAY118.6°116.1°
OBBSAZNBCCBD160.0°51.1°
OBBSAZCAYCAW53.3°68.4°
OBBSAZNBCH1439.5°128.9°
OBBSAZCAYH15174.1°51.6°
OBBSAZCAYH1667.4°171.7°
CAPCALCAMCAH179.9°179.9°
CAPCALCAMH220.2°0.0°
CALCAMCAHH22180.0°179.9°
CALCAMCAHOAG178.4°180.0°
CAMCALCAPH230.1°0.0°
SAZNBCCBDH14120.6°180.0°
NBCSAZCAYCAW65.9°180.0°
SAZNBCCBDCBE121.8°164.9°
SAZNBCCBDH121.1°45.0°
SAZNBCCBDH13117.4°75.0°
NBCSAZCAYH1554.9°60.0°
NBCSAZCAYH16173.4°60.0°
CAYSAZNBCCBD41.4°65.0°
SAZCAYCAWH15120.8°120.0°
SAZCAYCAWH16120.7°120.0°
SAZCAYCAWCAX112.3°90.0°
SAZCAYCAWCAV69.7°90.3°
CAYSAZNBCH1479.1°115.0°
SAZCAYH15H16117.7°120.0°
CBGNBFCBECBD141.1°170.1°
NBFCBGH3H4120.0°120.0°
NBFCBGH3H5120.0°120.0°
NBFCBGH4H5120.0°120.0°
CBGNBFCBHH7180.0°60.0°
CBGNBFCBHH860.0°180.0°
CBGNBFCBHH960.0°60.1°
CBGNBFCBEH1020.3°70.0°
CBGNBFCBEH1198.1°50.0°
NBFCBECBDNBC1.8°180.0°
NBFCBECBDH10120.8°120.0°
NBFCBECBDH11120.8°120.1°
CBENBFCBGH365.3°60.0°
CBENBFCBGH4174.7°180.0°
CBENBFCBGH554.7°60.0°
CBENBFCBHH766.1°63.9°
CBENBFCBHH853.9°56.1°
CBENBFCBHH9173.9°176.0°
NBFCBEH10H11117.5°120.0°
NBFCBECBDH12122.5°60.1°
NBFCBECBDH13119.0°60.0°
CAMCAHOAGC478.0°66.2°
CAMCAHCAIH29178.0°179.9°
CAHOAGC4C511.3°175.1°
CAHOAGC4N3170.1°5.2°
OAGCAHCAMH221.5°0.1°
OAGCAHCAIH291.2°0.3°
NBCCBDCBEH12120.8°119.9°
NBCCBDCBEH13120.8°120.0°
NBCCBDCBEH10122.6°60.0°
NBCCBDCBEH11119.0°59.9°
NBCCBDH12H13117.6°120.0°
OAGC4C5N3178.6°179.7°
OAGC4C5C6178.7°179.7°
OAGC4N3C2179.5°179.7°
OAGC4C5H11.3°0.3°
CAYCAWCAXCAV178.0°179.8°
CAYCAWCAXCAS178.3°180.0°
CAYCAWCAVCAU178.8°179.9°
CAWCAYH15H16117.7°120.0°
CAYCAWCAXH171.7°0.1°
CAYCAWCAVH181.2°0.0°
CBDCBEH10H11117.5°120.0°
CBECBDH12H13117.6°120.1°
CBECBDNBCH14117.6°15.0°
C4C5C6H1180.0°180.0°
C5C4N3C20.9°0.0°
C4C5C6N11.3°0.0°
C4C5C6H2178.8°179.9°
N3C4C5C60.1°0.0°
C4N3C2N12.8°0.0°
C4N3C2NAQ179.6°180.0°
N3C4C5H1179.9°180.0°
C5C6N1H2180.0°179.9°
C5C6N1C23.4°0.1°
N3C2N1C64.1°0.1°
N3C2N1NAQ177.7°179.9°
N3C2NAQCAS6.7°174.2°
N3C2NAQH21173.3°5.8°
CAWCAXCASH17180.0°180.0°
CAXCAWCAVCAU0.8°0.3°
CAWCAXCASNAQ179.7°179.9°
CAWCAXCASCAT0.4°0.0°
CAXCAWCAYH15126.9°30.1°
CAXCAWCAYH168.4°150.1°
CAXCAWCAVH18179.2°179.8°
CAVCAWCAXCAS0.4°0.2°
CAWCAVCAUH18180.0°179.9°
CAWCAVCAUCAT0.5°0.0°
CAVCAWCAYH1551.1°149.7°
CAVCAWCAYH16169.6°29.7°
CAVCAWCAXH17179.6°179.7°
CAWCAVCAUH19179.5°179.9°
CAXCASNAQC212.4°145.5°
CAXCASNAQCAT179.3°180.0°
CAXCASCATCAU0.8°0.2°
CAXCASCATH20179.2°180.0°
CAXCASNAQH21167.7°34.5°
C6N1C2NAQ178.1°180.0°
N1C6C5H1178.7°180.0°
N1C2NAQCAS175.8°5.9°
C2N1C6H2176.6°180.0°
N1C2NAQH214.2°174.1°
C2NAQCASH21180.0°180.0°
C2NAQCASCAT168.3°34.5°
CAVCAUCATCAS0.4°0.2°
CAVCAUCATH19180.0°179.9°
CAVCAUCATH20179.6°180.0°
NAQCASCATCAU179.8°179.7°
NAQCASCAXH170.3°0.0°
NAQCASCATH200.2°0.0°
CASCATCAUH20180.0°179.7°
CATCASCAXH17179.6°180.0°
CASCATCAUH19179.6°179.7°
CATCASNAQH2111.7°145.5°
CATCAUCAVH18179.6°180.0°
H1C5C6H21.2°0.1°
H3CBGH4H5120.0°120.0°
H7CBHH8H9120.0°119.9°
H10CBECBDH12116.6°180.0°
H10CBECBDH131.8°60.0°
H11CBECBDH121.8°60.0°
H11CBECBDH13120.2°180.0°
H12CBDNBCH14121.6°135.0°
H13CBDNBCH143.2°105.0°
H18CAVCAUH190.4°0.1°
H19CAUCATH200.4°0.1°
H24CARH25H26120.0°120.0°
H28CAJCAIH291.6°0.3°

227344

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