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524

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C2C1sing1.41Å1.48ÅAromatic
C2H2sing1.08Å1.08Å
C2C3doub1.36Å1.37ÅAromatic
C4C3sing1.40Å1.49ÅAromatic
C4C5doub1.35Å1.39ÅAromatic
C4H4sing1.08Å1.08Å
C5C43sing1.51Å1.50Å
C5N6sing1.36Å1.49ÅAromatic
C1N9doub1.33Å1.34ÅAromatic
C1N6sing1.37Å1.36ÅAromatic
C3H3sing1.08Å1.08Å
N6N7sing1.40Å1.24ÅAromatic
N7C8doub1.31Å1.34ÅAromatic
C8H8sing1.08Å1.08Å
C8N9sing1.32Å1.35ÅAromatic
C14C15sing1.53Å1.55Å
C14H14sing1.09Å1.10Å
C14C18sing1.51Å1.60Å
C14C46sing1.53Å1.57Å
C15N19sing1.47Å1.45Å
C15H15sing1.09Å1.10Å
C15C16sing1.51Å1.54Å
C16O20doub1.21Å1.23Å
C16N17sing1.35Å1.35Å
N17C34sing1.47Å1.42Å
N17C31sing1.47Å1.45Å
C18O21doub1.21Å1.26Å
C18N22sing1.35Å1.41Å
N19H191sing1.01Å1.00Å
N19H192sing1.01Å1.00Å
N22C23sing1.47Å1.47Å
N22C27sing1.46Å1.48Å
C23H231sing1.09Å1.10Å
C23H232sing1.09Å1.10Å
C23H233sing1.09Å1.10Å
C27H271sing1.09Å1.10Å
C27H272sing1.09Å1.10Å
C27H273sing1.09Å1.10Å
C31C32sing1.54Å1.54Å
C31H311sing1.09Å1.10Å
C31H312sing1.09Å1.10Å
C32C33sing1.55Å1.55Å
C32H32sing1.09Å1.10Å
C32F41sing1.40Å1.39Å
C33C34sing1.55Å1.57Å
C33H331sing1.09Å1.10Å
C33H332sing1.09Å1.10Å
C34H341sing1.09Å1.10Å
C34H342sing1.09Å1.10Å
C43C44sing1.53Å1.54Å
C43H43sing1.09Å1.10Å
C43C48sing1.53Å1.55Å
C44C45sing1.53Å1.54Å
C44H441sing1.09Å1.10Å
C44H442sing1.09Å1.10Å
C45C46sing1.53Å1.57Å
C45H451sing1.09Å1.10Å
C45H452sing1.09Å1.10Å
C46H46sing1.09Å1.10Å
C46C47sing1.53Å1.58Å
C47C48sing1.53Å1.53Å
C47H471sing1.09Å1.10Å
C47H472sing1.09Å1.10Å
C48H481sing1.09Å1.10Å
C48H482sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C1C2H2121.0°120.4°
C1C2C3118.0°119.2°
C2C1N9129.6°132.8°
C2C1N6120.6°119.8°
H2C2C3121.0°120.3°
C2C3C4121.6°119.6°
C2C3H3119.2°120.2°
C3C4C5120.3°120.2°
C3C4H4119.9°119.9°
C4C3H3119.2°120.1°
C5C4H4119.8°119.8°
C4C5C43126.4°119.7°
C4C5N6116.9°120.5°
C43C5N6116.7°119.7°
C5C43C44107.5°109.5°
C5C43H43107.4°109.5°
C5C43C48114.3°109.5°
C5N6C1122.6°120.6°
C5N6N7127.1°133.2°
N9C1N6109.9°107.4°
C1N9C8101.1°109.6°
C1N6N7110.3°106.2°
N6N7C8105.8°107.1°
N7C8H8123.5°125.2°
N7C8N9112.9°109.7°
H8C8N9123.5°125.2°
C15C14H14106.7°109.5°
C15C14C18108.2°109.4°
C15C14C46114.0°109.5°
C14C15N19111.3°109.4°
C14C15H15101.9°109.4°
C14C15C16115.7°109.5°
H14C14C18113.2°109.5°
H14C14C46107.3°109.5°
C18C14C46107.6°109.5°
C14C18O21114.5°120.0°
C14C18N22126.0°120.0°
C14C46C45110.9°109.5°
C14C46H46103.3°109.5°
C14C46C47116.3°109.5°
N19C15H15115.1°109.5°
N19C15C16102.8°109.5°
C15N19H191109.5°111.0°
C15N19H192109.5°111.0°
H15C15C16110.6°109.5°
C15C16O20116.6°120.0°
C15C16N17124.0°120.0°
O20C16N17119.3°120.0°
C16N17C34116.8°125.6°
C16N17C31126.9°125.7°
C34N17C31116.3°108.7°
N17C34C33107.5°104.9°
N17C34H341110.1°110.5°
N17C34H342110.6°110.3°
N17C31C32102.9°107.3°
N17C31H311111.7°109.8°
N17C31H312113.1°109.9°
O21C18N22119.5°120.0°
C18N22C23129.2°120.0°
C18N22C27115.4°120.0°
H191N19H192109.5°111.0°
C23N22C27115.4°120.0°
N22C23H231109.5°109.4°
N22C23H232109.5°109.5°
N22C23H233109.4°109.4°
N22C27H271109.5°109.5°
N22C27H272109.4°109.5°
N22C27H273109.5°109.5°
H231C23H232109.5°109.5°
H231C23H233109.4°109.5°
H232C23H233109.5°109.5°
H271C27H272109.5°109.5°
H271C27H273109.4°109.4°
H272C27H273109.5°109.5°
C32C31H311111.7°109.9°
C32C31H312113.1°109.9°
C31C32C33111.0°103.0°
C31C32H32108.1°110.7°
C31C32F41105.3°110.7°
H311C31H312104.5°110.0°
C33C32H32114.5°110.7°
C33C32F4197.8°110.7°
C32C33C34102.3°101.7°
C32C33H331111.9°111.0°
C32C33H332113.4°111.0°
H32C32F41119.5°110.8°
C34C33H331111.9°111.1°
C34C33H332113.4°110.8°
C33C34H341110.2°110.4°
C33C34H342110.6°110.2°
H331C33H332104.1°111.0°
H341C34H342107.9°110.4°
C44C43H43113.0°109.5°
C44C43C48108.7°109.5°
C43C44C45112.8°109.5°
C43C44H441108.4°109.4°
C43C44H442107.6°109.5°
H43C43C48106.1°109.5°
C43C48C47111.0°109.5°
C43C48H481109.0°109.4°
C43C48H482108.6°109.5°
C45C44H441108.4°109.5°
C45C44H442107.6°109.5°
C44C45C46112.6°109.5°
C44C45H451108.4°109.5°
C44C45H452107.7°109.5°
H441C44H442112.1°109.4°
C46C45H451108.4°109.4°
C46C45H452107.7°109.5°
C45C46H46111.7°109.4°
C45C46C47108.7°109.5°
H451C45H452111.9°109.4°
H46C46C47105.7°109.5°
C46C47C48111.0°109.5°
C46C47H471109.0°109.5°
C46C47H472108.6°109.5°
C48C47H471108.9°109.5°
C48C47H472108.6°109.5°
C47C48H481109.0°109.5°
C47C48H482108.7°109.5°
H471C47H472110.7°109.5°
H481C48H482110.6°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C1C2H2C3180.0°179.7°
C1C2C3C40.4°0.1°
C2C1N6C50.5°0.0°
C2C1N9N6179.5°180.0°
C1C2C3H3179.6°179.9°
C2C1N6N7179.9°179.5°
C2C1N9C8179.8°179.8°
H2C2C3C4179.6°179.7°
H2C2C1N90.1°0.1°
H2C2C1N6179.4°180.0°
H2C2C3H30.4°0.3°
C2C3C4H3180.0°180.0°
C2C3C4C50.1°0.5°
C2C3C4H4179.8°180.0°
C3C2C1N9180.0°179.7°
C3C2C1N60.6°0.3°
C3C4C5H4180.0°179.5°
C3C4C5C43179.5°180.0°
C3C4C5N60.0°0.9°
C4C5C43N6179.5°179.1°
C4C5N6C10.2°0.6°
C5C4C3H3179.9°179.5°
C4C5N6N7179.7°180.0°
C4C5C43C4493.0°120.0°
C4C5C43H43145.1°0.0°
C4C5C43C4827.8°120.0°
H4C4C5C430.4°0.6°
H4C4C5N6180.0°179.7°
H4C4C3H30.2°0.0°
C43C5N6C1179.8°179.7°
C43C5N6N70.7°0.9°
C5C43C44H43118.3°120.0°
C5C43C44C48124.2°120.0°
C5C43H43C48122.6°120.0°
C5C43C44C45179.6°180.0°
C5C43C44H44159.6°60.0°
C5C43C44H44261.9°59.9°
C5C43C48C47179.7°180.0°
C5C43C48H48159.7°60.0°
C5C43C48H48260.9°60.0°
C5N6C1N9180.0°180.0°
C5N6C1N7179.6°179.5°
C5N6N7C8179.9°180.0°
N6C5C43C4486.6°60.9°
N6C5C43H4335.3°179.1°
N6C5C43C48152.7°59.1°
N9C1N6N70.3°0.4°
C1N9C8N70.1°0.2°
C1N9C8H8179.9°179.8°
C1N6N7C80.2°0.5°
N6C1N9C80.3°0.2°
N6N7C8H8179.9°180.0°
N6N7C8N90.1°0.4°
N7C8H8N9180.0°179.5°
C15C14H14C18118.9°120.0°
C15C14H14C46122.5°120.0°
C15C14C18C46123.6°120.0°
C14C15N19H15115.3°119.9°
C14C15N19C16124.4°120.0°
C14C15H15C16123.6°120.0°
C14C15C16O2053.8°64.6°
C14C15C16N17127.9°115.4°
C15C14C18O2146.2°33.0°
C15C14C18N22134.8°147.0°
C14C15N19H19147.4°176.0°
C14C15N19H19272.6°60.0°
C15C14C46C45179.4°178.1°
C15C14C46H4659.6°58.2°
C15C14C46C4755.6°61.9°
H14C14C18C46118.4°120.0°
H14C14C15N1962.4°57.6°
H14C14C15H15174.4°177.5°
H14C14C15C1654.4°62.5°
H14C14C18O21164.2°153.0°
H14C14C18N2216.8°27.1°
H14C14C46C4561.5°58.1°
H14C14C46H4658.3°61.8°
H14C14C46C47173.5°178.1°
C18C14C15N19175.5°177.6°
C18C14C15H1552.3°62.5°
C18C14C15C1667.7°57.5°
C14C18O21N22179.1°180.0°
C14C18N22C231.0°174.9°
C14C18N22C27178.7°5.2°
C18C14C46C4560.6°61.9°
C18C14C46H46179.6°178.2°
C18C14C46C4764.4°58.1°
C46C14C15N1955.8°62.4°
C46C14C15H1567.4°57.5°
C46C14C15C16172.6°177.5°
C46C14C18O2177.4°87.0°
C46C14C18N22101.6°93.0°
C14C46C45C44178.7°180.0°
C14C46C45H46114.6°120.0°
C14C46C45C47129.1°120.0°
C14C46C45H45161.3°60.0°
C14C46C45H45260.1°60.0°
C14C46H46C47122.7°120.0°
C14C46C47C48178.4°NaN°
C14C46C47H47161.6°60.0°
C14C46C47H47259.0°60.0°
N19C15H15C16115.9°120.0°
N19C15C16O2067.7°55.4°
N19C15C16N17110.7°124.7°
C15N19H191H192120.0°124.0°
H15C15C16O20169.0°175.4°
H15C15C16N1712.6°4.6°
H15C15N19H191162.7°56.1°
H15C15N19H19242.6°180.0°
C15C16O20N17178.5°180.0°
C15C16N17C34176.4°176.1°
C15C16N17C312.8°4.3°
C16C15N19H19177.1°63.9°
C16C15N19H192162.9°60.0°
O20C16N17C342.0°4.0°
O20C16N17C31178.9°175.7°
C16N17C34C31179.2°179.7°
C16N17C31C32179.4°178.9°
C16N17C31H31160.6°61.6°
C16N17C31H31257.0°59.5°
C16N17C34C33179.1°156.0°
C16N17C34H34160.9°37.0°
C16N17C34H34258.3°85.4°
C34N17C31C321.5°0.8°
C34N17C31H311118.5°118.7°
C34N17C31H312123.9°120.2°
N17C34C33C321.7°36.7°
N17C34C33H341120.0°119.0°
N17C34C33H342120.8°118.8°
N17C34C33H331118.3°154.8°
N17C34C33H332124.3°81.4°
N17C34H341H342120.8°122.3°
N17C31C32H311120.0°119.4°
N17C31C32H312122.4°119.4°
N17C31H311H312122.7°121.0°
N17C31C32C332.6°22.2°
N17C31C32H32129.0°96.2°
N17C31C32F41102.2°140.6°
C31N17C34C330.1°23.7°
C31N17C34H341119.9°142.7°
C31N17C34H342120.9°94.9°
O21C18N22C23179.9°5.1°
O21C18N22C270.2°174.8°
C18N22C23C27179.7°179.9°
C18N22C23H231172.0°90.1°
C18N22C23H23268.0°150.0°
C18N22C23H23352.0°30.0°
C18N22C27H2712.1°4.8°
C18N22C27H272122.1°124.9°
C18N22C27H273117.9°115.1°
N22C23H231H232120.0°120.0°
N22C23H231H233120.0°120.0°
N22C23H232H233120.0°120.0°
C23N22C27H271177.6°175.1°
C23N22C27H27257.6°55.1°
C23N22C27H27362.4°65.0°
C27N22C23H2318.3°90.0°
C27N22C23H232111.7°30.0°
C27N22C23H233128.3°150.0°
N22C27H271H272120.0°120.0°
N22C27H271H273120.0°119.9°
N22C27H272H273120.0°120.0°
H231C23H232H233120.0°120.1°
H271C27H272H273120.0°120.0°
C32C31H311H312122.7°121.1°
C31C32C33H32122.7°118.3°
C31C32C33F41109.7°118.4°
C31C32H32F41120.2°123.2°
C31C32C33C342.6°35.3°
C31C32C33H331117.4°153.5°
C31C32C33H332125.2°82.6°
H311C31C32C33117.4°141.6°
H311C31C32H329.0°23.2°
H311C31C32F41137.8°100.0°
H312C31C32C33125.0°97.2°
H312C31C32H32108.6°144.4°
H312C31C32F4120.2°21.2°
C33C32H32F41115.5°123.3°
C32C33C34H331120.0°118.2°
C32C33C34H332122.6°118.0°
C32C33H331H332122.9°123.9°
C32C33C34H341118.3°155.7°
C32C33C34H342122.5°82.1°
H32C32C33C34125.4°83.0°
H32C32C33H3315.4°35.2°
H32C32C33H332112.0°159.1°
F41C32C33C34107.1°153.6°
F41C32C33H331132.9°88.1°
F41C32C33H33215.5°35.8°
C34C33H331H332122.9°123.7°
C33C34H341H342120.8°122.1°
H331C33C34H341121.7°86.1°
H331C33C34H3422.5°36.1°
H332C33C34H3414.3°37.7°
H332C33C34H342114.9°159.9°
C44C43H43C48119.0°120.0°
C43C44C45H441120.0°120.0°
C43C44C45H442118.6°120.0°
C43C44H441H442118.7°119.9°
C43C44C45C4654.4°60.0°
C43C44C45H45165.6°60.0°
C43C44C45H452173.1°180.0°
C44C43C48C4759.7°60.0°
C44C43C48H48160.4°60.0°
C44C43C48H482179.1°180.0°
H43C43C44C4561.3°60.0°
H43C43C44H44158.7°60.0°
H43C43C44H442179.8°179.9°
H43C43C48C4762.2°60.0°
H43C43C48H481177.8°180.0°
H43C43C48H48257.2°60.0°
C48C43C44C4556.3°60.0°
C48C43C44H441176.3°180.0°
C48C43C44H44262.3°60.1°
C43C48C47C4660.9°60.0°
C43C48C47H481120.0°120.0°
C43C48C47H482119.4°120.0°
C43C48C47H47159.1°60.0°
C43C48C47H472179.8°180.0°
C43C48H481H482119.4°120.0°
C45C44H441H442118.7°120.0°
C44C45C46H451120.0°120.0°
C44C45C46H452118.6°120.0°
C44C45H451H452118.7°120.0°
C44C45C46H4664.1°60.0°
C44C45C46C4752.2°60.0°
H441C44C45C46174.4°180.0°
H441C44C45H45154.4°60.0°
H441C44C45H45266.9°60.0°
H442C44C45C4664.1°60.0°
H442C44C45H451175.9°180.0°
H442C44C45H45254.5°60.0°
C46C45H451H452118.7°120.0°
C45C46H46C47118.1°120.0°
C45C46C47C4855.6°60.0°
C45C46C47H47164.4°60.0°
C45C46C47H472174.9°180.0°
H451C45C46H46175.9°179.9°
H451C45C46C4767.9°60.0°
H452C45C46H4654.5°60.0°
H452C45C46C47170.8°180.0°
H46C46C47C4864.5°60.0°
H46C46C47H471175.5°180.0°
H46C46C47H47254.8°60.0°
C46C47C48H471120.0°120.0°
C46C47C48H472119.3°120.0°
C46C47H471H472119.4°120.0°
C46C47C48H48159.1°60.0°
C46C47C48H482179.7°180.0°
C48C47H471H472119.4°120.0°
C47C48H481H482119.4°120.0°
H471C47C48H481179.2°180.0°
H471C47C48H48260.3°60.0°
H472C47C48H48160.2°60.0°
H472C47C48H48260.4°60.0°

222624

PDB entries from 2024-07-17

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