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S14

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C2sing1.41Å1.47ÅAromatic
C1N6sing1.37Å1.36ÅAromatic
C1N9doub1.33Å1.34ÅAromatic
C2C3doub1.36Å1.37ÅAromatic
C2H2sing1.08Å1.08Å
C3C4sing1.41Å1.50ÅAromatic
C3H3sing1.08Å1.08Å
C4C5doub1.36Å1.36ÅAromatic
C4C14sing1.48Å1.48ÅAromatic
C5N6sing1.36Å1.47ÅAromatic
C5H5sing1.08Å1.08Å
N6N7sing1.40Å1.24ÅAromatic
N7C8doub1.31Å1.34ÅAromatic
C8N9sing1.33Å1.35ÅAromatic
C8H8sing1.08Å1.08Å
C14C15doub1.39Å1.42ÅAromatic
C14C19sing1.39Å1.43ÅAromatic
C15C16sing1.38Å1.39ÅAromatic
C15H15sing1.08Å1.08Å
C16C17doub1.38Å1.41ÅAromatic
C16H16sing1.08Å1.08Å
C17C18sing1.38Å1.44ÅAromatic
C17C24sing1.51Å1.55Å
C18C19doub1.38Å1.42ÅAromatic
C18H18sing1.08Å1.08Å
C19H19sing1.08Å1.08Å
C24C25sing1.53Å1.57Å
C24C28sing1.51Å1.60Å
C24H24sing1.09Å1.10Å
C25C26sing1.51Å1.56Å
C25N30sing1.47Å1.46Å
C25H25sing1.09Å1.10Å
C26N27sing1.35Å1.33Å
C26O32doub1.21Å1.22Å
N27C43sing1.47Å1.52Å
N27C46sing1.47Å1.45Å
C28O33doub1.21Å1.24Å
C28N34sing1.35Å1.42Å
N30H301sing1.01Å1.00Å
N30H302sing1.01Å1.00Å
N34C35sing1.47Å1.48Å
N34C39sing1.46Å1.47Å
C35H351sing1.09Å1.10Å
C35H352sing1.09Å1.10Å
C35H353sing1.09Å1.10Å
C39H391sing1.09Å1.10Å
C39H392sing1.09Å1.10Å
C39H393sing1.09Å1.10Å
C43C44sing1.54Å1.48Å
C43H431sing1.09Å1.10Å
C43H432sing1.09Å1.10Å
C44C45sing1.55Å1.51Å
C44F53sing1.40Å1.38Å
C44H44sing1.09Å1.10Å
C45C46sing1.55Å1.53Å
C45H451sing1.09Å1.10Å
C45H452sing1.09Å1.10Å
C46H461sing1.09Å1.10Å
C46H462sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2C1N6120.3°119.9°
C2C1N9130.2°132.7°
C1C2C3118.2°119.4°
C1C2H2120.9°120.3°
N6C1N9109.5°107.4°
C1N6C5121.6°120.8°
C1N6N7110.4°106.2°
C1N9C8101.3°109.7°
C3C2H2120.9°120.3°
C2C3C4121.7°119.5°
C2C3H3119.1°120.2°
C4C3H3119.2°120.2°
C3C4C5119.0°119.9°
C3C4C14122.0°120.0°
C5C4C14119.1°120.0°
C4C5N6119.2°120.5°
C4C5H5120.4°119.7°
C4C14C15118.2°120.1°
C4C14C19122.6°120.1°
N6C5H5120.4°119.8°
C5N6N7127.9°133.1°
N6N7C8105.4°107.1°
N7C8N9113.3°109.6°
N7C8H8123.4°125.1°
N9C8H8123.3°125.2°
C15C14C19119.2°119.8°
C14C15C16121.2°119.9°
C14C15H15119.4°120.1°
C14C19C18119.3°119.9°
C14C19H19120.3°120.1°
C16C15H15119.4°120.1°
C15C16C17121.2°120.1°
C15C16H16119.4°119.9°
C17C16H16119.4°120.0°
C16C17C18118.1°120.3°
C16C17C24117.6°119.9°
C18C17C24124.3°119.8°
C17C18C19121.0°120.1°
C17C18H18119.5°119.9°
C17C24C25110.1°109.5°
C17C24C28105.0°109.5°
C17C24H24112.0°109.4°
C19C18H18119.5°120.0°
C18C19H19120.3°120.1°
C25C24C28109.7°109.5°
C25C24H24107.5°109.4°
C24C25C26107.3°109.5°
C24C25N30112.1°109.5°
C24C25H25109.3°109.5°
C28C24H24112.4°109.5°
C24C28O33124.3°120.0°
C24C28N34113.8°120.0°
C26C25N30109.8°109.5°
C26C25H25111.6°109.5°
C25C26N27117.0°120.0°
C25C26O32120.6°120.0°
N30C25H25106.8°109.4°
C25N30H301109.5°106.7°
C25N30H302109.5°106.7°
N27C26O32122.3°120.0°
C26N27C43127.4°125.6°
C26N27C46122.1°125.6°
C43N27C46110.2°108.7°
N27C43C44107.2°107.3°
N27C43H431110.2°110.2°
N27C43H432110.7°109.6°
N27C46C45105.2°104.8°
N27C46H461110.9°110.4°
N27C46H462111.8°110.3°
O33C28N34121.3°120.0°
C28N34C35115.8°120.0°
C28N34C39127.5°120.0°
H301N30H302109.5°106.8°
C35N34C39116.7°120.0°
N34C35H351109.5°109.4°
N34C35H352109.5°109.4°
N34C35H353109.5°109.5°
N34C39H391109.5°109.5°
N34C39H392109.5°109.4°
N34C39H393109.5°109.5°
H351C35H352109.5°109.5°
H351C35H353109.4°109.5°
H352C35H353109.5°109.5°
H391C39H392109.5°109.4°
H391C39H393109.4°109.5°
H392C39H393109.5°109.5°
C44C43H431110.2°109.9°
C44C43H432110.7°109.9°
C43C44C45105.5°103.0°
C43C44F53107.8°111.0°
C43C44H44112.5°110.5°
H431C43H432107.7°110.0°
C45C44F53107.5°110.7°
C45C44H44112.7°110.7°
C44C45C46108.3°101.6°
C44C45H451109.9°111.0°
C44C45H452110.1°111.0°
F53C44H44110.6°110.6°
C46C45H451109.8°111.0°
C46C45H452110.1°111.0°
C45C46H461110.9°110.4°
C45C46H462111.9°110.4°
H451C45H452108.6°110.9°
H461C46H462106.2°110.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C2C1N6N9177.9°180.0°
C1C2C3H2180.0°179.9°
C1C2C3C41.2°0.0°
C1C2C3H3178.8°179.9°
C2C1N6C52.1°0.3°
C2C1N6N7179.8°180.0°
C2C1N9C8178.9°180.0°
N6C1C2C31.7°0.0°
N6C1C2H2178.3°179.9°
C1N6C5C42.1°0.6°
C1N6C5N7177.7°179.6°
C1N6C5H5178.0°179.6°
C1N6N7C81.5°0.0°
N6C1N9C81.3°0.0°
N9C1C2C3179.1°180.0°
N9C1C2H20.9°0.1°
N9C1N6C5180.0°179.7°
N9C1N6N71.9°0.0°
C1N9C8N70.5°0.0°
C1N9C8H8179.5°180.0°
C2C3C4H3180.0°179.9°
C2C3C4C51.2°0.3°
C2C3C4C14178.4°180.0°
H2C2C3C4178.8°179.9°
H2C2C3H31.2°0.0°
C3C4C5C14179.6°179.7°
C3C4C5N61.5°0.6°
C3C4C5H5178.5°179.6°
C3C4C14C1545.0°64.9°
C3C4C14C19136.0°115.0°
H3C3C4C5178.8°179.8°
H3C3C4C141.6°0.1°
C4C5N6H5180.0°179.8°
C4C5N6N7179.8°179.8°
C5C4C14C15134.6°114.7°
C5C4C14C1944.4°65.3°
C14C4C5N6178.1°179.7°
C14C4C5H51.9°0.1°
C4C14C15C19179.0°179.9°
C4C14C15C16178.2°180.0°
C4C14C15H151.8°0.0°
C4C14C19C18178.3°179.8°
C4C14C19H191.7°0.0°
C5N6N7C8179.5°179.7°
H5C5N6N70.2°0.0°
N6N7C8N90.7°0.0°
N6N7C8H8179.3°180.0°
N7C8N9H8180.0°180.0°
C14C15C16H15180.0°180.0°
C14C15C16C170.3°0.0°
C14C15C16H16179.8°180.0°
C15C14C19C180.7°0.3°
C15C14C19H19179.3°179.9°
C19C14C15C160.8°0.0°
C19C14C15H15179.2°180.0°
C14C19C18C170.0°0.5°
C14C19C18H19180.0°179.8°
C14C19C18H18180.0°180.0°
C15C16C17H16180.0°180.0°
C15C16C17C180.4°0.2°
C15C16C17C24178.4°180.0°
H15C15C16C17179.7°180.0°
H15C15C16H160.3°0.0°
C16C17C18C24178.8°179.8°
C16C17C18C190.5°0.5°
C16C17C18H18179.5°180.0°
C16C17C24C2592.1°120.0°
C16C17C24C28149.8°120.0°
C16C17C24H2427.5°0.0°
H16C16C17C18179.6°179.8°
H16C16C17C241.6°0.0°
C17C18C19H18180.0°179.5°
C17C18C19H19180.0°179.7°
C18C17C24C2589.1°60.3°
C18C17C24C2828.9°59.7°
C18C17C24H24151.3°179.8°
C24C17C18C19178.2°179.8°
C24C17C18H181.8°0.2°
C17C24C25C28115.2°120.0°
C17C24C25H24122.3°120.0°
C17C24C28H24122.0°120.0°
C17C24C25C26180.0°174.9°
C17C24C25N3059.4°54.9°
C17C24C25H2558.8°65.1°
C17C24C28O33114.1°95.9°
C17C24C28N3474.8°84.1°
H18C18C19H190.0°0.2°
C25C24C28H24119.6°120.0°
C24C25C26N30122.1°120.0°
C24C25C26H25119.7°120.0°
C24C25N30H25119.7°120.0°
C24C25C26N27134.7°112.1°
C24C25C26O3244.9°67.8°
C25C24C28O334.3°24.2°
C25C24C28N34166.8°155.9°
C24C25N30H30143.7°173.9°
C24C25N30H30276.4°60.0°
C28C24C25C2664.8°65.1°
C28C24C25N30174.5°174.9°
C28C24C25H2556.4°55.0°
C24C28O33N34170.4°180.0°
C24C28N34C35179.6°180.0°
C24C28N34C390.9°0.0°
H24C24C25C2657.8°54.9°
H24C24C25N3062.9°65.1°
H24C24C25H25178.9°175.0°
H24C24C28O33123.9°144.1°
H24C24C28N3447.2°35.9°
C26C25N30H25121.1°120.0°
C25C26N27O32179.6°179.9°
C25C26N27C4322.7°6.2°
C25C26N27C46163.7°174.1°
C26C25N30H30175.6°53.8°
C26C25N30H302164.4°60.1°
N30C25C26N27103.2°127.9°
N30C25C26O3277.2°52.2°
C25N30H301H302120.0°113.8°
H25C25C26N2715.0°7.9°
H25C25C26O32164.6°172.1°
H25C25N30H301163.3°66.2°
H25C25N30H30243.3°180.0°
C26N27C43C46174.2°179.7°
C26N27C43C44171.2°178.8°
C26N27C43H43151.1°61.6°
C26N27C43H43268.0°59.6°
C26N27C46C45176.6°155.9°
C26N27C46H46156.6°37.1°
C26N27C46H46261.7°85.3°
O32C26N27C43156.9°173.9°
O32C26N27C4616.7°5.8°
N27C43C44H431120.0°119.8°
N27C43C44H432120.9°119.1°
N27C43H431H432120.9°120.9°
N27C43C44C4513.7°21.8°
N27C43C44F53100.9°140.4°
N27C43C44H44136.9°96.5°
C43N27C46C458.8°24.3°
C43N27C46H461128.8°143.2°
C43N27C46H462112.8°94.5°
C46N27C43C443.1°1.4°
C46N27C43H431123.1°118.2°
C46N27C43H432117.8°120.7°
N27C46C45C4417.5°37.0°
N27C46C45H461120.0°118.8°
N27C46C45H462121.6°118.8°
N27C46C45H451102.5°81.1°
N27C46C45H452138.0°155.1°
N27C46H461H462121.7°122.3°
O33C28N34C358.2°0.0°
O33C28N34C39170.4°180.0°
C28N34C35C39178.8°180.0°
C28N34C35H35128.5°180.0°
C28N34C35H352148.5°60.0°
C28N34C35H35391.5°60.0°
C28N34C39H391165.8°0.0°
C28N34C39H39274.2°120.0°
C28N34C39H39345.8°120.0°
N34C35H351H352120.0°119.9°
N34C35H351H353120.0°120.0°
N34C35H352H353120.0°120.0°
C35N34C39H39112.9°180.0°
C35N34C39H392107.2°60.0°
C35N34C39H393132.9°60.0°
C39N34C35H351152.7°0.1°
C39N34C35H35232.7°120.0°
C39N34C35H35387.3°120.0°
N34C39H391H392120.0°120.0°
N34C39H391H393120.0°120.1°
N34C39H392H393120.0°120.0°
H351C35H352H353120.0°120.1°
H391C39H392H393120.0°120.0°
C44C43H431H432120.9°121.1°
C43C44C45F53114.8°118.8°
C43C44C45H44123.1°118.2°
C43C44F53H44123.3°123.1°
C43C44C45C4619.4°35.3°
C43C44C45H451100.5°82.8°
C43C44C45H452139.9°153.4°
H431C43C44C45133.7°141.6°
H431C43C44F5319.1°99.8°
H431C43C44H44103.0°23.3°
H432C43C44C45107.2°97.2°
H432C43C44F53138.2°21.3°
H432C43C44H4416.1°144.5°
C45C44F53H44123.4°123.1°
C44C45C46H451120.0°118.1°
C44C45C46H452120.5°118.1°
C44C45H451H452120.5°123.9°
C44C45C46H461137.5°155.8°
C44C45C46H462104.1°81.8°
F53C44C45C4695.3°154.0°
F53C44C45H451144.7°36.0°
F53C44C45H45225.1°87.8°
H44C44C45C46142.5°82.9°
H44C44C45H45122.5°159.0°
H44C44C45H45297.0°35.2°
C46C45H451H452120.5°123.9°
C45C46H461H462121.8°122.3°
H451C45C46H46117.5°37.7°
H451C45C46H462135.9°160.1°
H452C45C46H461102.0°86.1°
H452C45C46H46216.4°36.3°

222624

PDB entries from 2024-07-17

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