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SI1

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
N4C18sing1.38Å1.36Å
N4H41sing0.97Å1.00Å
N4H42sing0.97Å1.00Å
N5C18doub1.30Å1.35Å
N5H51sing0.97Å1.00Å
C18C14sing1.48Å1.42Å
C14C13doub1.39Å1.42ÅAromatic
C14C15sing1.39Å1.41ÅAromatic
C13C12sing1.38Å1.41ÅAromatic
C13H14sing1.08Å1.08Å
C12C17doub1.38Å1.41ÅAromatic
C12H17sing1.08Å1.08Å
C17C16sing1.38Å1.41ÅAromatic
C17C11sing1.51Å1.49Å
C16C15doub1.38Å1.41ÅAromatic
C16H16sing1.08Å1.08Å
C15H15sing1.08Å1.08Å
C11N3sing1.47Å1.41Å
C11H11sing1.09Å1.10Å
C11H12sing1.09Å1.10Å
N3C10sing1.35Å1.31Å
N3H31sing0.97Å1.00Å
C10O5doub1.21Å1.24Å
C10C8sing1.51Å1.47Å
C8N2sing1.47Å1.42Å
C8C9sing1.53Å1.55Å
C8H81sing1.09Å1.10Å
N2C7sing1.35Å1.32Å
N2H21sing0.97Å1.00Å
C7O4doub1.21Å1.24Å
C7C5sing1.51Å1.47Å
C5C6sing1.53Å1.56Å
C5N1sing1.47Å1.48Å
C5H52sing1.09Å1.10Å
C6O3sing1.43Å1.43Å
C6H61sing1.09Å1.10Å
C6H62sing1.09Å1.10Å
O3H32sing0.97Å0.95Å
N1S1sing1.66Å1.68Å
N1H13sing0.97Å1.00Å
S1O2doub1.42Å1.55Å
S1O1doub1.42Å1.56Å
S1C1sing1.81Å1.76Å
C1C4sing1.53Å1.55Å
C1H22sing1.09Å1.10Å
C1H23sing1.09Å1.10Å
C4C3sing1.53Å1.55Å
C4H43sing1.09Å1.10Å
C4H44sing1.09Å1.10Å
C3C2sing1.53Å1.55Å
C3H33sing1.09Å1.10Å
C3H34sing1.09Å1.10Å
C2H24sing1.09Å1.10Å
C2H25sing1.09Å1.10Å
C2H26sing1.09Å1.10Å
C9H91sing1.09Å1.10Å
C9H92sing1.09Å1.10Å
C9H93sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C18N4H41125.6°120.0°
C18N4H42108.8°120.0°
N4C18N5112.2°120.0°
N4C18C14125.3°120.0°
H41N4H42125.6°120.0°
C18N5H51108.8°120.0°
N5C18C14122.5°120.0°
C18C14C13121.3°120.1°
C18C14C15121.7°120.1°
C13C14C15117.0°119.8°
C14C13C12121.4°119.8°
C14C13H14119.3°120.1°
C14C15C16121.7°119.9°
C14C15H15119.2°120.0°
C12C13H14119.3°120.0°
C13C12C17120.8°120.1°
C13C12H17119.6°119.9°
C17C12H17119.6°119.9°
C12C17C16118.2°120.3°
C12C17C11120.9°119.9°
C16C17C11121.0°119.8°
C17C16C15120.8°120.1°
C17C16H16119.6°120.0°
C17C11N3111.9°109.4°
C17C11H11108.1°109.5°
C17C11H12108.7°109.5°
C15C16H16119.6°119.9°
C16C15H15119.2°120.1°
N3C11H11108.1°109.5°
N3C11H12108.7°109.4°
C11N3C10123.2°120.0°
C11N3H31118.4°120.0°
H11C11H12111.3°109.5°
C10N3H31118.4°120.0°
N3C10O5121.0°120.0°
N3C10C8120.5°120.0°
O5C10C8118.5°120.0°
C10C8N2110.5°109.5°
C10C8C9109.5°109.5°
C10C8H81108.4°109.5°
N2C8C9108.4°109.5°
N2C8H81109.5°109.5°
C8N2C7126.2°120.0°
C8N2H21116.9°120.0°
C9C8H81110.6°109.4°
C8C9H91109.5°109.4°
C8C9H92109.4°109.5°
C8C9H93109.5°109.4°
C7N2H21116.9°120.0°
N2C7O4119.4°120.0°
N2C7C5123.5°120.0°
O4C7C5117.2°120.0°
C7C5C6114.4°109.5°
C7C5N1115.5°109.5°
C7C5H5299.4°109.4°
C6C5N1101.3°109.5°
C6C5H52114.1°109.5°
C5C6O3112.0°109.4°
C5C6H61108.0°109.5°
C5C6H62108.6°109.4°
N1C5H52112.9°109.4°
C5N1S1117.8°120.0°
C5N1H13106.8°120.0°
O3C6H61108.0°109.5°
O3C6H62108.6°109.5°
C6O3H32109.5°106.8°
H61C6H62111.5°109.5°
S1N1H13106.8°120.0°
N1S1O2111.9°102.8°
N1S1O1104.0°102.8°
N1S1C1107.2°103.1°
O2S1O1113.5°122.1°
O2S1C1111.5°111.6°
O1S1C1108.2°111.6°
S1C1C4117.5°109.5°
S1C1H22105.1°109.5°
S1C1H23106.9°109.5°
C4C1H22105.0°109.4°
C4C1H23106.9°109.5°
C1C4C3109.3°109.5°
C1C4H43109.6°109.4°
C1C4H44109.5°109.5°
H22C1H23116.0°109.4°
C3C4H43109.6°109.4°
C3C4H44109.5°109.5°
C4C3C2110.1°109.5°
C4C3H33109.1°109.4°
C4C3H34109.3°109.5°
H43C4H44109.3°109.5°
C2C3H33109.2°109.4°
C2C3H34109.3°109.5°
C3C2H24109.4°109.4°
C3C2H25109.5°109.5°
C3C2H26109.5°109.5°
H33C3H34109.9°109.5°
H24C2H25109.5°109.5°
H24C2H26109.5°109.4°
H25C2H26109.5°109.5°
H91C9H92109.5°109.5°
H91C9H93109.4°109.5°
H92C9H93109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C18N4H41H42180.0°180.0°
N4C18N5C14179.6°179.9°
N4C18N5H51180.0°0.1°
N4C18C14C132.6°180.0°
N4C18C14C15177.2°0.1°
H41N4C18N5180.0°0.0°
H41N4C18C140.4°179.9°
H42N4C18N50.0°180.0°
H42N4C18C14179.6°0.1°
N5C18C14C13177.8°0.1°
N5C18C14C152.4°180.0°
H51N5C18C140.4°180.0°
C18C14C13C15179.8°180.0°
C18C14C13C12176.1°180.0°
C18C14C13H144.0°0.0°
C18C14C15C16179.3°179.7°
C18C14C15H150.7°0.0°
C14C13C12H14180.0°179.9°
C14C13C12C175.1°0.1°
C14C13C12H17174.9°180.0°
C13C14C15C160.6°0.2°
C13C14C15H15179.5°180.0°
C15C14C13C123.8°0.0°
C15C14C13H14176.2°180.0°
C14C15C16C171.4°0.5°
C14C15C16H15180.0°179.8°
C14C15C16H16178.5°180.0°
C13C12C17H17180.0°179.9°
C13C12C17C162.9°0.3°
C13C12C17C11177.1°180.0°
H14C13C12C17174.9°180.0°
H14C13C12H175.1°0.1°
C12C17C16C11179.9°179.7°
C12C17C16C150.3°0.6°
C12C17C16H16179.7°180.0°
C12C17C11N369.6°90.1°
C12C17C11H11171.5°29.9°
C12C17C11H1250.5°150.0°
H17C12C17C16177.1°179.8°
H17C12C17C112.9°0.1°
C17C16C15H16180.0°179.5°
C17C16C15H15178.5°179.7°
C16C17C11N3110.4°90.3°
C16C17C11H118.6°149.8°
C16C17C11H12129.6°29.7°
C11C17C16C15179.7°179.8°
C11C17C16H160.3°0.3°
C17C11N3H11119.0°120.0°
C17C11N3H12120.0°119.9°
C17C11H11H12119.3°120.1°
C17C11N3C10102.5°180.0°
C17C11N3H3177.5°0.1°
H16C16C15H151.5°0.3°
N3C11H11H12119.3°120.0°
C11N3C10H31180.0°179.9°
C11N3C10O52.7°0.0°
C11N3C10C8177.3°180.0°
H11C11N3C10138.5°60.0°
H11C11N3H3141.5°120.0°
H12C11N3C1017.5°60.1°
H12C11N3H31162.5°120.0°
N3C10O5C8180.0°180.0°
N3C10C8N2139.0°180.0°
N3C10C8C9101.6°60.0°
N3C10C8H8119.0°60.0°
H31N3C10O5177.3°180.0°
H31N3C10C82.7°0.0°
O5C10C8N240.9°0.0°
O5C10C8C978.4°120.0°
O5C10C8H81160.9°120.1°
C10C8N2C9120.0°120.0°
C10C8N2H81119.3°120.0°
C10C8C9H81119.4°120.0°
C10C8N2C763.8°155.0°
C10C8N2H21116.1°25.0°
C10C8C9H9134.8°59.9°
C10C8C9H9285.2°180.0°
C10C8C9H93154.8°60.0°
N2C8C9H81120.0°120.0°
C8N2C7H21180.0°180.0°
C8N2C7O41.8°0.0°
C8N2C7C5178.5°180.0°
N2C8C9H91155.5°180.0°
N2C8C9H9235.4°60.0°
N2C8C9H9384.6°60.0°
C9C8N2C7176.2°85.0°
C9C8N2H213.9°95.0°
C8C9H91H92120.0°120.0°
C8C9H91H93120.0°120.0°
C8C9H92H93120.0°120.0°
H81C8N2C755.5°35.0°
H81C8N2H21124.5°145.0°
H81C8C9H9184.5°60.0°
H81C8C9H92155.4°60.0°
H81C8C9H9335.4°180.0°
N2C7O4C5179.7°179.9°
N2C7C5C698.4°60.0°
N2C7C5N1144.6°180.0°
N2C7C5H5223.6°60.0°
H21N2C7O4178.2°180.0°
H21N2C7C51.5°0.0°
O4C7C5C682.0°120.0°
O4C7C5N135.0°0.1°
O4C7C5H52156.1°120.0°
C7C5C6N1124.9°120.1°
C7C5C6H52113.5°120.0°
C7C5N1H52113.5°120.0°
C7C5C6O340.6°55.0°
C7C5C6H61159.5°175.0°
C7C5C6H6279.4°65.0°
C7C5N1S192.6°144.9°
C7C5N1H13147.4°35.0°
C6C5N1H52122.4°120.0°
C5C6O3H61118.9°120.0°
C5C6O3H62120.0°119.9°
C5C6H61H62119.3°120.0°
C5C6O3H32172.4°180.0°
C6C5N1S1143.3°95.0°
C6C5N1H1323.2°85.1°
N1C5C6O3165.5°65.1°
N1C5C6H6175.6°55.0°
N1C5C6H6245.5°175.0°
C5N1S1H13120.0°180.0°
C5N1S1O245.9°178.8°
C5N1S1O1168.9°51.2°
C5N1S1C176.6°65.0°
H52C5C6O372.9°175.0°
H52C5C6H6146.0°65.0°
H52C5C6H62167.1°55.0°
H52C5N1S120.9°25.0°
H52C5N1H1399.2°155.0°
O3C6H61H62119.3°120.1°
H61C6O3H3268.7°60.0°
H62C6O3H3252.4°60.1°
N1S1O2O1117.4°114.3°
N1S1O2C1120.0°109.9°
N1S1O1C1113.7°109.9°
N1S1C1C4175.2°180.0°
N1S1C1H2268.5°60.0°
N1S1C1H2355.2°60.0°
H13N1S1O274.1°1.1°
H13N1S1O148.9°128.8°
H13N1S1C1163.4°115.1°
O2S1O1C1124.3°135.8°
O2S1C1C462.0°70.3°
O2S1C1H2254.3°49.7°
O2S1C1H23178.0°169.7°
O1S1C1C463.6°70.3°
O1S1C1H22179.8°169.7°
O1S1C1H2356.4°49.7°
S1C1C4H22116.3°120.0°
S1C1C4H23120.0°120.0°
S1C1H22H23117.8°120.0°
S1C1C4C3178.3°180.0°
S1C1C4H4358.2°60.0°
S1C1C4H4461.7°59.9°
C4C1H22H23117.7°120.0°
C1C4C3H43120.1°120.0°
C1C4C3H44120.0°120.0°
C1C4H43H44120.1°120.0°
C1C4C3C2177.9°180.0°
C1C4C3H3362.4°60.1°
C1C4C3H3457.9°60.0°
H22C1C4C365.4°60.0°
H22C1C4H43174.5°180.0°
H22C1C4H4454.5°60.1°
H23C1C4C358.3°59.9°
H23C1C4H4361.8°60.0°
H23C1C4H44178.3°180.0°
C3C4H43H44120.0°120.1°
C4C3C2H33119.7°119.9°
C4C3C2H34120.0°120.0°
C4C3H33H34119.9°120.0°
C4C3C2H24162.3°180.0°
C4C3C2H2577.7°60.0°
C4C3C2H2642.3°60.1°
H43C4C3C257.8°60.0°
H43C4C3H33177.6°180.0°
H43C4C3H3462.2°60.0°
H44C4C3C262.1°60.0°
H44C4C3H3357.6°60.0°
H44C4C3H34177.9°180.0°
C2C3H33H34119.8°120.1°
C3C2H24H25120.0°120.0°
C3C2H24H26120.0°119.9°
C3C2H25H26120.0°120.0°
H33C3C2H2442.6°60.1°
H33C3C2H25162.6°59.9°
H33C3C2H2677.4°180.0°
H34C3C2H2477.7°59.9°
H34C3C2H2542.3°180.0°
H34C3C2H26162.3°59.9°
H24C2H25H26120.0°120.0°
H91C9H92H93120.0°120.0°

248636

PDB entries from 2026-02-04

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