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CRJ

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C2C1sing1.39Å1.42ÅAromatic
C2C3doub1.38Å1.41ÅAromatic
C2F7sing1.35Å1.33Å
C4C5doub1.38Å1.44ÅAromatic
C4C3sing1.38Å1.41ÅAromatic
C4H4sing1.08Å1.08Å
C5C6sing1.38Å1.43ÅAromatic
C5C8sing1.51Å1.53Å
C6C1doub1.38Å1.42ÅAromatic
C6H6sing1.08Å1.08Å
C1H1sing1.08Å1.08Å
C3H3sing1.08Å1.08Å
C8N9sing1.47Å1.49Å
C8C10sing1.53Å1.57Å
C8H8sing1.09Å1.10Å
N9C11sing1.47Å1.47Å
N9HN9sing1.01Å1.00Å
C10F29sing1.40Å1.36Å
C10F30sing1.40Å1.36Å
C10F31sing1.40Å1.36Å
C11C12sing1.51Å1.55Å
C11C13sing1.53Å1.53Å
C11H11sing1.09Å1.10Å
C12N16sing1.35Å1.40Å
C12O17doub1.21Å1.22Å
C13S14sing1.81Å1.79Å
C13H131sing1.09Å1.10Å
C13H132sing1.09Å1.10Å
S14C15sing1.81Å1.77Å
S14O27doub1.42Å1.45Å
S14O28doub1.42Å1.45Å
C15C18sing1.53Å1.52Å
C15H151sing1.09Å1.10Å
C15H152sing1.09Å1.10Å
N16C24sing1.47Å1.49Å
N16HN16sing0.97Å1.00Å
C18C19sing1.55Å1.53Å
C18N22sing1.47Å1.44Å
C18H18sing1.09Å1.10Å
C19C20sing1.55Å1.53Å
C19H191sing1.09Å1.10Å
C19H192sing1.09Å1.10Å
C20C21sing1.51Å1.50Å
C20H201sing1.09Å1.10Å
C20H202sing1.09Å1.10Å
C21N22sing1.35Å1.36Å
C21O23doub1.21Å1.22Å
N22HN22sing0.97Å1.00Å
C24C25sing1.53Å1.55Å
C24C26sing1.53Å1.49Å
C24C32sing1.47Å1.52Å
C25C26sing1.53Å1.52Å
C25H251sing1.09Å1.10Å
C25H252sing1.09Å1.10Å
C26H261sing1.09Å1.10Å
C26H262sing1.09Å1.10Å
N33C32trip1.14Å1.28Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C1C2C3121.3°119.9°
C1C2F7119.9°120.0°
C2C1C6119.4°120.0°
C2C1H1120.3°120.0°
C3C2F7118.8°120.1°
C2C3C4119.7°120.0°
C2C3H3120.1°120.0°
C5C4C3120.8°120.0°
C5C4H4119.6°119.9°
C4C5C6118.4°120.0°
C4C5C8122.4°120.0°
C3C4H4119.6°120.0°
C4C3H3120.2°120.0°
C6C5C8119.3°120.0°
C5C6C1120.4°120.1°
C5C6H6119.8°120.0°
C5C8N9110.4°109.5°
C5C8C10111.6°109.4°
C5C8H8107.8°109.5°
C1C6H6119.8°120.0°
C6C1H1120.3°120.1°
N9C8C10110.8°109.5°
N9C8H8108.7°109.5°
C8N9C11116.0°106.7°
C8N9HN9107.3°106.7°
C10C8H8107.5°109.5°
C8C10F29113.0°109.5°
C8C10F30111.1°109.4°
C8C10F31111.5°109.5°
C11N9HN9107.4°106.7°
N9C11C12110.1°109.5°
N9C11C13114.3°109.4°
N9C11H11105.8°109.4°
F29C10F30107.4°109.4°
F29C10F31106.9°109.5°
F30C10F31106.6°109.5°
C12C11C13109.8°109.5°
C12C11H11110.6°109.5°
C11C12N16111.4°120.0°
C11C12O17123.0°120.0°
C13C11H11106.1°109.4°
C11C13S14115.2°109.5°
C11C13H131106.3°109.4°
C11C13H132107.6°109.4°
N16C12O17125.6°120.0°
C12N16C24131.4°120.0°
C12N16HN16114.3°120.0°
S14C13H131106.3°109.5°
S14C13H132107.6°109.5°
C13S14C15104.2°99.4°
C13S14O27108.8°109.0°
C13S14O28107.8°109.0°
H131C13H132114.1°109.5°
C15S14O27107.7°109.0°
C15S14O28106.2°109.0°
S14C15C18113.7°109.5°
S14C15H151107.1°109.5°
S14C15H152108.1°109.5°
O27S14O28120.8°119.5°
C18C15H151107.1°109.4°
C18C15H152108.1°109.4°
C15C18C19116.5°110.2°
C15C18N22113.7°110.3°
C15C18H1899.6°110.2°
H151C15H152112.8°109.5°
C24N16HN16114.3°120.0°
N16C24C25111.1°117.5°
N16C24C26130.3°117.5°
N16C24C32114.9°115.6°
C19C18N22103.4°105.5°
C19C18H18110.6°110.2°
C18C19C20104.5°101.7°
C18C19H191112.2°111.0°
C18C19H192111.2°110.9°
N22C18H18113.5°110.2°
C18N22C21113.6°111.3°
C18N22HN22123.2°124.4°
C20C19H191112.2°111.0°
C20C19H192111.2°111.0°
C19C20C21103.5°104.2°
C19C20H201112.8°110.5°
C19C20H202111.5°110.5°
H191C19H192105.7°110.9°
C21C20H201112.8°110.5°
C21C20H202111.5°110.5°
C20C21N22108.3°110.1°
C20C21O23126.0°125.0°
H201C20H202104.9°110.5°
N22C21O23125.7°124.9°
C21N22HN22123.2°124.3°
C25C24C2659.8°60.0°
C25C24C32112.6°117.5°
C24C25C2657.9°60.0°
C24C25H251137.1°117.5°
C24C25H252132.1°117.5°
C26C24C32112.9°117.5°
C24C26C2562.3°60.0°
C24C26H261134.8°117.5°
C24C26H262129.6°117.4°
C24C32N33125.8°180.0°
C26C25H251137.1°117.5°
C26C25H252132.1°117.5°
C25C26H261134.8°117.5°
C25C26H262129.6°117.5°
H251C25H25273.1°115.6°
H261C26H26276.5°115.6°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C1C2C3F7180.0°179.8°
C1C2C3C40.0°0.2°
C2C1C6C50.0°0.6°
C2C1C6H1180.0°179.4°
C2C1C6H6180.0°179.7°
C1C2C3H3180.0°179.7°
C2C3C4C50.0°0.1°
C2C3C4H3180.0°179.9°
C2C3C4H4180.0°180.0°
C3C2C1C60.0°0.5°
C3C2C1H1180.0°180.0°
F7C2C3C4179.9°180.0°
F7C2C1C6180.0°179.7°
F7C2C1H10.1°0.3°
F7C2C3H30.0°0.0°
C5C4C3H4180.0°179.9°
C4C5C6C8179.6°179.9°
C4C5C6C10.0°0.3°
C4C5C6H6180.0°180.0°
C5C4C3H3180.0°180.0°
C4C5C8N952.2°140.0°
C4C5C8C1071.4°100.0°
C4C5C8H8170.8°20.0°
C3C4C5C60.0°0.0°
C3C4C5C8179.7°179.9°
H4C4C5C6180.0°179.9°
H4C4C5C80.4°0.0°
H4C4C3H30.0°0.1°
C5C6C1H6180.0°179.7°
C5C6C1H1180.0°180.0°
C6C5C8N9127.4°39.9°
C6C5C8C10108.9°80.1°
C6C5C8H88.9°160.0°
C8C5C6C1179.6°179.7°
C8C5C6H60.4°0.0°
C5C8N9C10124.1°119.9°
C5C8N9H8118.1°120.0°
C5C8C10H8118.0°119.9°
C5C8N9C11137.8°155.0°
C5C8N9HN9102.2°91.2°
C5C8C10F2964.7°60.1°
C5C8C10F3056.1°180.0°
C5C8C10F31174.9°60.0°
H6C6C1H10.0°0.3°
N9C8C10H8118.6°120.1°
C8N9C11HN9120.0°113.8°
N9C8C10F2958.7°59.9°
N9C8C10F30179.5°60.0°
N9C8C10F3161.7°180.0°
C8N9C11C1275.7°81.3°
C8N9C11C13160.2°158.7°
C8N9C11H1143.9°38.8°
C10C8N9C1198.1°85.1°
C10C8N9HN921.9°28.7°
C8C10F29F30122.9°120.0°
C8C10F29F31123.0°120.1°
C8C10F30F31121.7°120.0°
H8C8N9C1119.8°34.9°
H8C8N9HN9139.7°148.8°
H8C8C10F29177.3°180.0°
H8C8C10F3061.9°60.1°
H8C8C10F3156.8°60.0°
N9C11C12C13126.6°120.0°
N9C11C12H11116.5°120.0°
N9C11C13H11116.2°119.9°
N9C11C12N16141.1°180.0°
N9C11C12O1739.0°0.0°
N9C11C13S1476.5°65.9°
N9C11C13H131166.1°54.1°
N9C11C13H13243.5°174.1°
HN9N9C11C12164.4°164.9°
HN9N9C11C1340.3°44.9°
HN9N9C11H1176.1°75.0°
F29C10F30F31114.3°120.0°
C12C11C13H11119.6°120.0°
C11C12N16O17180.0°180.0°
C12C11C13S14159.3°174.1°
C12C11C13H13141.9°65.9°
C12C11C13H13280.7°54.1°
C11C12N16C24179.2°180.0°
C11C12N16HN160.8°0.0°
C13C11C12N1692.3°60.0°
C13C11C12O1787.7°120.0°
C11C13S14H131117.4°120.0°
C11C13S14H132120.0°119.9°
C11C13H131H132118.4°119.9°
C11C13S14C1580.1°174.1°
C11C13S14O2734.6°60.1°
C11C13S14O28167.3°72.0°
H11C11C12N1624.5°60.0°
H11C11C12O17155.5°120.0°
H11C11C13S1439.7°54.1°
H11C11C13H13177.7°174.1°
H11C11C13H132159.7°65.9°
C12N16C24HN16180.0°180.0°
C12N16C24C2558.6°180.0°
C12N16C24C26126.2°111.4°
C12N16C24C3270.8°34.3°
O17C12N16C240.7°0.0°
O17C12N16HN16179.2°180.0°
S14C13H131H132118.4°120.1°
C13S14C15O27115.5°114.0°
C13S14C15O28113.7°113.9°
C13S14O27O28125.5°126.2°
C13S14C15C18158.7°180.0°
C13S14C15H15183.1°60.0°
C13S14C15H15238.8°60.0°
H131C13S14C15162.5°65.9°
H131C13S14O2782.9°179.9°
H131C13S14O2849.9°48.0°
H132C13S14C1539.9°54.1°
H132C13S14O27154.5°59.9°
H132C13S14O2872.7°168.1°
C15S14O27O28122.1°126.3°
S14C15C18H151118.1°120.0°
S14C15C18H152120.0°120.0°
S14C15H151H152118.9°120.1°
S14C15C18C19169.4°176.2°
S14C15C18N2270.5°67.7°
S14C15C18H1850.6°54.3°
O27S14C15C1843.3°66.0°
O27S14C15H151161.4°174.0°
O27S14C15H15276.7°53.9°
O28S14C15C1887.5°66.1°
O28S14C15H15130.6°53.9°
O28S14C15H152152.5°174.0°
C18C15H151H152118.8°119.9°
C15C18C19N22125.4°119.1°
C15C18C19H18112.7°121.9°
C15C18N22H18112.9°121.9°
C15C18C19C20150.0°144.4°
C15C18C19H19188.1°26.3°
C15C18C19H19230.0°97.5°
C15C18N22C21142.9°135.9°
C15C18N22HN2237.2°43.9°
H151C15C18C1951.3°63.8°
H151C15C18N22171.3°52.4°
H151C15C18H1867.6°174.3°
H152C15C18C1970.6°56.2°
H152C15C18N2249.5°172.3°
H152C15C18H18170.6°65.7°
N16C24C25C26125.2°107.5°
N16C24C25C32130.6°145.0°
N16C24C26C32163.3°145.0°
N16C24C25H2511.4°145.0°
N16C24C25H252114.8°0.1°
N16C24C26H261140.1°0.0°
N16C24C26H26227.0°145.1°
N16C24C32N33177.8°111.4°
HN16N16C24C25121.4°0.1°
HN16N16C24C2653.8°68.6°
HN16N16C24C32109.2°145.7°
C19C18N22H18119.9°119.0°
C18C19C20H191121.8°118.1°
C18C19C20H192120.0°118.1°
C18C19H191H192121.3°123.8°
C18C19C20C2124.7°24.8°
C18C19C20H20197.5°143.5°
C18C19C20H202144.7°93.9°
C19C18N22C2115.7°16.9°
C19C18N22HN22164.4°163.0°
N22C18C19C2024.6°25.4°
N22C18C19H191146.4°92.7°
N22C18C19H19295.4°143.5°
C18N22C21C200.2°0.3°
C18N22C21HN22180.0°179.8°
C18N22C21O23179.9°179.6°
H18C18C19C2097.3°93.7°
H18C18C19H19124.6°148.2°
H18C18C19H192142.7°24.4°
H18C18N22C21104.2°102.1°
H18C18N22HN2275.8°78.0°
C20C19H191H192121.3°123.9°
C19C20C21H201122.2°118.7°
C19C20C21H202120.0°118.7°
C19C20H201H202121.6°122.6°
C19C20C21N2216.1°16.4°
C19C20C21O23164.1°163.8°
H191C19C20C21146.6°93.3°
H191C19C20H20124.3°25.4°
H191C19C20H20293.4°148.0°
H192C19C20C2195.3°142.9°
H192C19C20H201142.5°98.4°
H192C19C20H20224.7°24.2°
C21C20H201H202121.6°122.6°
C20C21N22O23179.9°179.9°
C20C21N22HN22179.7°179.6°
H201C20C21N22106.2°135.0°
H201C20C21O2373.7°45.1°
H202C20C21N22136.1°102.4°
H202C20C21O2344.1°77.5°
O23C21N22HN220.1°0.6°
C25C24C26C32103.7°107.5°
C24C25C26H251126.6°107.4°
C24C25C26H252120.0°107.5°
C24C25H251H252134.6°145.6°
C25C24C26H261126.9°107.5°
C25C24C26H262120.0°107.5°
C25C24C32N3353.6°34.3°
C24C26H261H262133.2°145.7°
C26C24C32N3311.8°102.9°
C32C24C25H251129.2°0.0°
C32C24C25H25215.8°145.0°
C32C24C26H26123.1°145.0°
C32C24C26H262136.3°0.0°
C26C25H251H252134.7°145.7°
C25C26H261H262133.2°145.7°
H251C25C26H261106.6°145.0°
H251C25C26H2626.6°0.0°
H252C25C26H2616.9°0.0°
H252C25C26H262120.0°145.1°

217705

PDB entries from 2024-03-27

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