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SummaryGeometryPCM/PTMRelated PDB entries

A1JKE

Bonds
First atomSecond atomBond order typeDistance
(experimental model)		Distance
(ideal model)		Properties
P1C16sing1.87Å1.83Å
C18P1sing1.87Å1.84Å
C20P1sing1.87Å1.85Å
P1RUsing2.31Å2.30Å
C1C2sing1.53Å1.52Å
C31C3sing1.53Å1.50Å
C41C4sing1.53Å1.52Å
C51C5sing1.53Å1.51Å
C61C9sing1.53Å1.51Å
C71C10sing1.53Å1.52Å
C16N1sing1.48Å1.48Å
N1C17sing1.48Å1.49Å
N1C19sing1.48Å1.48Å
C2C3sing1.42Å1.45Å
C2C10doub1.43Å1.45Å
C2RUsing2.05Å2.26Å
C19N2sing1.48Å1.48Å
N2C20sing1.48Å1.47Å
N2C21sing1.48Å1.49Å
C3C4doub1.42Å1.43Å
C3RUsing2.11Å2.28Å
C17N3sing1.48Å1.48Å
N3C18sing1.48Å1.47Å
C21N3sing1.48Å1.49Å
C4C5sing1.42Å1.45Å
C4RUsing2.05Å2.28Å
C5C9doub1.42Å1.46Å
C5RUsing1.94Å2.25Å
C9C10sing1.43Å1.45Å
C9RUsing1.83Å2.19Å
C10RUsing1.94Å2.20Å
C16H16Asing0.99Å1.10Å
C16H16Bsing0.99Å1.10Å
C17H17Asing0.99Å1.10Å
C17H17Bsing0.99Å1.10Å
C18H18Asing0.99Å1.10Å
C18H18Bsing0.99Å1.10Å
C19H19Asing0.99Å1.10Å
C19H19Bsing0.99Å1.10Å
C20H20Asing0.99Å1.10Å
C20H20Bsing0.99Å1.10Å
C1H11sing0.96Å1.10Å
C1H12sing0.97Å1.10Å
C1H13sing0.97Å1.10Å
C31H31sing0.97Å1.10Å
C31H32sing0.97Å1.10Å
C31H33sing0.97Å1.10Å
C41H41sing0.97Å1.10Å
C41H42sing0.97Å1.10Å
C41H43sing0.97Å1.10Å
C51H51sing0.97Å1.10Å
C51H52sing0.97Å1.10Å
C51H53sing0.97Å1.10Å
C61H61sing0.97Å1.10Å
C61H62sing0.97Å1.10Å
C61H63sing0.97Å1.10Å
C71H71sing0.97Å1.10Å
C71H72sing0.96Å1.10Å
C71H73sing0.97Å1.10Å
C21H21Asing0.99Å1.10Å
C21H21Bsing0.99Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)		Angle
(ideal model)
C16P1C18102.2°96.5°
C16P1C20101.0°96.5°
C16P1RU116.5°120.7°
P1C16N1105.4°113.6°
P1C16H16A110.5°108.3°
P1C16H16B110.5°108.3°
C18P1C20107.8°96.4°
C18P1RU112.5°120.4°
P1C18N3105.2°113.7°
P1C18H18A110.5°108.3°
P1C18H18B110.5°108.3°
C20P1RU115.3°120.6°
P1C20N2105.2°113.7°
P1C20H20A110.5°108.3°
P1C20H20B110.5°108.3°
P1RUC2136.8°129.8°
P1RUC3171.2°127.7°
P1RUC4141.6°131.7°
P1RUC5107.6°138.9°
P1RUC991.9°138.8°
P1RUC10104.4°136.7°
C1C2C3119.6°118.8°
C1C2C10122.6°121.0°
C1C2RU131.6°137.1°
C2C1H11109.5°111.9°
C2C1H12109.5°110.2°
C2C1H13109.4°110.0°
C31C3C2119.3°121.0°
C31C3C4118.7°119.9°
C31C3RU131.8°140.6°
C3C31H31109.5°110.1°
C3C31H32109.4°111.7°
C3C31H33109.4°109.9°
C41C4C3119.1°120.3°
C41C4C5120.0°119.3°
C41C4RU131.7°136.9°
C4C41H41109.5°109.9°
C4C41H42109.5°111.5°
C4C41H43109.5°110.3°
C51C5C4119.7°119.8°
C51C5C9122.5°118.5°
C51C5RU131.3°131.9°
C5C51H51109.5°110.5°
C5C51H52109.5°111.2°
C5C51H53109.5°109.7°
C61C9C5117.2°120.4°
C61C9C10121.7°121.5°
C61C9RU129.4°135.4°
C9C61H61109.5°111.2°
C9C61H62109.5°109.7°
C9C61H63109.5°110.4°
C71C10C2116.8°120.8°
C71C10C9122.7°117.8°
C71C10RU129.3°131.9°
C10C71H71109.5°109.8°
C10C71H72109.5°111.7°
C10C71H73109.5°110.4°
C16N1C17112.1°111.3°
C16N1C19111.7°111.3°
N1C16H16A110.5°109.3°
N1C16H16B110.5°109.3°
C17N1C19111.0°108.6°
N1C17N3113.1°113.6°
N1C17H17A108.6°109.4°
N1C17H17B108.5°109.2°
N1C19N2112.0°113.6°
N1C19H19A108.8°109.2°
N1C19H19B108.9°109.3°
C3C2C10117.8°120.2°
C3C2RU72.1°72.6°
C2C3C4122.0°119.1°
C2C3RU70.6°67.6°
C10C2RU69.0°65.1°
C2C10C9120.5°121.0°
C2C10RU72.9°73.0°
C2RUC337.2°39.9°
C2RUC467.4°73.3°
C2RUC581.5°90.2°
C2RUC969.1°79.5°
C2RUC1038.1°41.9°
C19N2C20110.1°111.3°
C19N2C21112.1°108.5°
N2C19H19A108.9°109.2°
N2C19H19B108.8°109.3°
C20N2C21111.0°111.3°
N2C20H20A110.5°109.2°
N2C20H20B110.5°109.2°
N2C21N3114.3°113.6°
N2C21H21A108.2°109.2°
N2C21H21B108.3°109.3°
C4C3RU71.9°67.7°
C3C4C5120.9°120.3°
C3C4RU71.5°72.5°
C3RUC436.6°39.8°
C3RUC567.2°74.7°
C3RUC979.7°93.5°
C3RUC1067.4°74.9°
C17N3C18110.3°111.3°
C17N3C21110.9°108.6°
N3C17H17A108.6°109.4°
N3C17H17B108.6°109.2°
C18N3C21111.3°111.3°
N3C18H18A110.5°109.2°
N3C18H18B110.5°109.2°
N3C21H21A108.2°109.2°
N3C21H21B108.2°109.4°
C5C4RU70.4°65.2°
C4C5C9117.7°121.3°
C4C5RU72.3°73.1°
C4RUC537.3°41.7°
C4RUC967.7°79.3°
C4RUC1080.1°90.2°
C9C5RU68.6°63.8°
C5C9C10121.1°117.3°
C5C9RU73.0°72.0°
C5RUC938.3°44.2°
C5RUC1069.4°77.7°
C10C9RU71.0°71.8°
C9C10RU70.5°63.9°
C9RUC1038.6°44.3°
H16AC16H16B109.5°107.9°
H17AC17H17B109.5°105.8°
H18AC18H18B109.5°107.9°
H19AC19H19B109.4°105.8°
H20AC20H20B109.5°107.9°
H11C1H12109.4°106.4°
H11C1H13109.5°108.7°
H12C1H13109.5°109.6°
H31C31H32109.5°107.0°
H31C31H33109.5°109.6°
H32C31H33109.5°108.5°
H41C41H42109.5°108.6°
H41C41H43109.5°109.7°
H42C41H43109.4°106.9°
H51C51H52109.4°106.8°
H51C51H53109.5°109.4°
H52C51H53109.5°109.2°
H61C61H62109.5°109.3°
H61C61H63109.5°106.7°
H62C61H63109.5°109.5°
H71C71H72109.5°109.0°
H71C71H73109.5°109.5°
H72C71H73109.4°106.3°
H21AC21H21B109.5°105.9°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)		Torsion
(ideal model)
C16P1C18C20106.0°97.3°
C16P1C18RU125.8°131.4°
C16P1C20RU126.5°131.5°
P1C16N1H16A119.4°121.0°
P1C16N1H16B119.4°121.1°
P1C16N1C1761.7°60.6°
P1C16N1C1963.7°60.6°
C16P1RUC2113.8°37.6°
C16P1C20N257.9°48.6°
C16P1RUC3157.5°89.4°
C16P1C18N357.3°48.6°
C16P1RUC4130.1°141.6°
C16P1RUC5149.8°158.4°
C16P1RUC9174.6°88.8°
C16P1RUC10137.7°20.5°
P1C16H16AH16B121.9°117.0°
C16P1C18H18A62.0°170.2°
C16P1C18H18B176.7°73.0°
C16P1C20H20A177.2°73.0°
C16P1C20H20B61.4°170.2°
C18P1C20RU126.6°131.1°
C18P1C16N155.1°48.6°
C18P1RUC23.8°82.4°
C18P1C20N248.9°48.7°
C18P1RUC339.9°30.6°
P1C18N3C1765.1°60.6°
P1C18N3H18A119.3°121.1°
P1C18N3H18B119.3°121.0°
P1C18N3C2158.5°60.7°
C18P1RUC4112.3°21.6°
C18P1RUC592.6°81.6°
C18P1RUC957.0°151.2°
C18P1RUC1020.1°140.5°
C18P1C16H16A174.4°73.0°
C18P1C16H16B64.3°170.3°
P1C18H18AH18B122.0°117.0°
C18P1C20H20A70.4°170.3°
C18P1C20H20B168.2°72.9°
C20P1C16N156.0°48.7°
C20P1RUC2128.0°157.8°
P1C20N2C1966.1°60.5°
P1C20N2H20A119.3°121.1°
P1C20N2H20B119.3°121.1°
P1C20N2C2158.6°60.6°
C20P1RUC384.3°150.4°
C20P1C18N348.6°48.7°
C20P1RUC411.9°98.2°
C20P1RUC531.6°38.2°
C20P1RUC967.2°31.4°
C20P1RUC10104.1°99.7°
C20P1C16H16A63.3°170.3°
C20P1C16H16B175.4°73.0°
C20P1C18H18A167.9°72.9°
C20P1C18H18B70.7°170.3°
P1C20H20AH20B121.9°117.0°
P1RUC2C175.9°9.7°
P1RUC3C31163.8°2.2°
P1RUC4C4181.3°13.9°
P1RUC5C5145.4°11.7°
P1RUC9C614.9°2.4°
P1RUC10C7142.3°14.0°
RUP1C16N1178.2°179.9°
P1RUC3C251.4°109.8°
P1RUC10C2153.3°102.5°
P1RUC2C4142.8°130.8°
P1RUC2C5106.7°169.5°
P1RUC2C969.1°147.4°
RUP1C20N2175.5°179.8°
P1RUC4C3165.9°102.1°
P1RUC3C555.3°140.9°
P1RUC3C917.4°178.8°
P1RUC3C1020.8°138.1°
RUP1C18N3176.9°180.0°
P1RUC5C4159.8°103.5°
P1RUC4C962.6°148.9°
P1RUC4C10100.7°167.9°
P1RUC9C5116.5°117.7°
P1RUC5C1099.2°151.9°
P1RUC10C974.5°118.9°
RUP1C16H16A62.4°58.3°
RUP1C16H16B58.8°58.5°
RUP1C18H18A63.8°58.4°
RUP1C18H18B57.6°58.5°
RUP1C20H20A56.2°58.6°
RUP1C20H20B65.1°58.2°
C1C2C3C310.5°2.0°
C1C2C10C710.9°2.3°
C1C2C3C10178.3°179.3°
C1C2C3RU128.3°134.7°
C1C2C10RU126.8°131.5°
C1C2C3C4179.2°179.7°
C1C2RUC4141.3°140.6°
C1C2RUC5177.3°179.3°
C1C2C10C9179.1°175.3°
C1C2RUC9145.1°137.6°
C2C1H11H12120.0°120.4°
C2C1H11H13120.0°121.7°
C2C1H12H13120.0°121.2°
C31C3C4C410.2°2.0°
C31C3C2C4179.7°177.7°
C31C3C2RU127.8°136.7°
C31C3C2C10178.8°177.2°
C31C3C4RU128.3°136.7°
C31C3C4C5179.5°177.2°
C31C3RUC5140.8°138.6°
C31C3RUC9178.8°179.0°
C31C3RUC10143.0°140.4°
C3C31H31H32120.0°121.6°
C3C31H31H33120.0°121.0°
C3C31H32H33119.9°121.2°
C41C4C5C510.5°2.5°
C41C4C3C2179.9°179.8°
C41C4RUC2140.5°142.9°
C41C4C3C5179.7°179.3°
C41C4C3RU128.1°134.7°
C41C4C5RU127.6°131.6°
C41C4C5C9179.2°175.2°
C41C4RUC9143.9°135.0°
C41C4RUC10178.0°178.2°
C4C41H41H42120.0°122.1°
C4C41H41H43120.0°121.4°
C4C41H42H43120.0°120.6°
C51C5C9C610.2°7.1°
C51C5RUC2178.0°179.5°
C51C5C4C3179.3°178.3°
C51C5RUC3142.1°142.3°
C51C5C4C9178.8°172.7°
C51C5C4RU128.1°129.1°
C51C5C9RU126.3°125.5°
C51C5C9C10179.3°177.0°
C51C5RUC10144.6°140.2°
C5C51H51H52120.0°121.1°
C5C51H51H53120.0°120.9°
C5C51H52H53120.0°121.2°
C61C9C10C710.4°6.9°
C61C9C10C2179.6°179.8°
C61C9RUC2145.2°143.5°
C61C9RUC3177.7°179.0°
C61C9C5C4178.9°180.0°
C61C9RUC4141.5°141.7°
C61C9C5C10179.4°169.9°
C61C9C5RU126.1°132.6°
C61C9C10RU125.2°132.6°
C9C61H61H62120.0°121.2°
C9C61H61H63120.0°120.5°
C9C61H62H63120.0°121.3°
C71C10C2C3179.1°178.4°
C71C10C2C9180.0°173.0°
C71C10C2RU125.9°129.2°
C71C10RUC3140.9°143.6°
C71C10RUC4176.8°179.2°
C71C10C9C5179.8°176.7°
C71C10RUC5146.0°139.2°
C71C10C9RU124.8°125.7°
C10C71H71H72120.0°122.7°
C10C71H71H73120.0°121.4°
C10C71H72H73120.0°120.4°
C16N1C17C19125.7°122.8°
C16N1C19N270.9°66.9°
C16N1C17N369.7°66.9°
N1C16H16AH16B121.9°118.7°
C16N1C17H17A169.7°55.6°
C16N1C17H17B50.8°170.9°
C16N1C19H19A49.5°170.9°
C16N1C19H19B168.7°55.5°
C17N1C19N255.0°55.9°
N1C17N3H17A120.6°122.5°
N1C17N3H17B120.5°122.1°
N1C17N3C1871.4°66.9°
N1C17N3C2152.4°55.9°
C17N1C16H16A179.0°60.4°
C17N1C16H16B57.7°178.3°
N1C17H17AH17B118.3°117.5°
C17N1C19H19A175.4°66.3°
C17N1C19H19B65.4°178.3°
N1C19N2H19A120.4°122.2°
N1C19N2H19B120.4°122.4°
N1C19N2C2072.1°66.8°
N1C19N2C2151.9°55.9°
C19N1C17N356.0°55.8°
C19N1C16H16A55.7°178.3°
C19N1C16H16B177.0°60.5°
C19N1C17H17A64.6°178.3°
C19N1C17H17B176.5°66.3°
N1C19H19AH19B118.9°117.6°
C3C2C10RU54.9°49.3°
C2C3C4RU52.0°45.6°
C2C3C4C50.2°0.5°
C2C3RUC5106.7°109.4°
C3C2C10C90.8°5.4°
C2C3RUC968.8°69.0°
C3C2C1H11180.0°167.7°
C3C2C1H1260.0°49.6°
C3C2C1H1360.0°71.4°
C2C3C31H31180.0°127.2°
C2C3C31H3260.0°8.4°
C2C3C31H3360.0°112.0°
C10C2C3C40.9°0.5°
C2C10RUC465.8°64.3°
C2C10C9C50.2°10.0°
C2C10RUC5103.0°104.4°
C2C10C9RU55.3°47.6°
C10C2C1H111.8°13.0°
C10C2C1H12121.8°131.2°
C10C2C1H13118.2°107.8°
C2C10C71H71180.0°100.5°
C2C10C71H7260.0°20.6°
C2C10C71H7360.0°138.6°
C2RUC5C463.6°64.2°
C2RUC4C975.7°82.2°
C2RUC9C5103.2°101.2°
RUC2C1H1188.1°72.6°
RUC2C1H1231.9°45.5°
RUC2C1H13151.9°166.5°
C19N2C20C21124.7°121.1°
C19N2C21N349.6°55.9°
N2C19H19AH19B118.8°117.6°
C19N2C20H20A174.6°60.5°
C19N2C20H20B53.2°178.4°
C19N2C21H21A170.3°66.2°
C19N2C21H21B71.1°178.3°
C20N2C21N373.9°66.9°
C20N2C19H19A48.3°171.0°
C20N2C19H19B167.5°55.6°
N2C20H20AH20B122.0°118.7°
C20N2C21H21A46.8°171.0°
C20N2C21H21B165.4°55.6°
N2C21N3C1749.3°55.9°
N2C21N3C1873.8°66.9°
N2C21N3H21A120.7°122.1°
N2C21N3H21B120.7°122.4°
C21N2C19H19A172.3°66.3°
C21N2C19H19B68.4°178.3°
C21N2C20H20A60.7°178.3°
C21N2C20H20B178.0°60.5°
N2C21H21AH21B117.8°117.6°
C3C4C5RU52.7°49.2°
C3C4C5C90.5°5.5°
C3C4RUC9103.3°109.0°
C3C4RUC1065.2°65.8°
C4C3C31H310.3°50.5°
C4C3C31H32119.7°169.3°
C4C3C31H33120.3°70.3°
C3C4C41H41180.0°108.9°
C3C4C41H4260.0°11.5°
C3C4C41H4360.0°130.1°
C3RUC9C566.1°63.7°
C3RUC5C1073.3°77.5°
C3RUC10C9102.3°111.5°
RUC3C31H3190.5°141.1°
RUC3C31H32149.5°100.1°
RUC3C31H3329.6°20.3°
C17N3C18C21123.5°121.2°
N3C17H17AH17B118.4°117.5°
C17N3C18H18A54.2°178.3°
C17N3C18H18B175.6°60.5°
C17N3C21H21A170.1°66.2°
C17N3C21H21B71.4°178.3°
C18N3C17H17A168.1°55.6°
C18N3C17H17B49.2°171.0°
N3C18H18AH18B122.0°118.7°
C18N3C21H21A46.9°171.0°
C18N3C21H21B165.4°55.5°
C21N3C17H17A68.1°178.4°
C21N3C17H17B172.9°66.3°
C21N3C18H18A177.8°60.4°
C21N3C18H18B60.9°178.3°
N3C21H21AH21B117.8°117.6°
C4C5C9RU55.0°47.4°
C4C5C9C100.5°10.1°
C4C5RUC10101.0°104.6°
C5C4C41H410.3°70.4°
C5C4C41H42119.7°169.2°
C5C4C41H43120.3°50.6°
C4C5C51H51180.0°143.5°
C4C5C51H5260.0°25.1°
C4C5C51H5360.0°95.8°
C4RUC10C966.4°74.3°
RUC4C41H4189.5°154.4°
RUC4C41H42150.5°85.2°
RUC4C41H4330.6°33.4°
C5C9C10RU55.4°57.6°
C9C5C51H511.3°43.5°
C9C5C51H52118.7°162.0°
C9C5C51H53121.3°77.1°
C5C9C61H61180.0°161.7°
C5C9C61H6260.0°77.3°
C5C9C61H6360.0°43.4°
RUC5C51H5187.9°122.7°
RUC5C51H52152.1°118.8°
RUC5C51H5332.1°2.1°
C10C9C61H610.6°28.8°
C10C9C61H62119.4°92.2°
C10C9C61H63120.6°147.1°
C9C10C71H710.0°72.7°
C9C10C71H72120.0°166.1°
C9C10C71H73120.0°48.2°
RUC9C61H6190.1°66.9°
RUC9C61H62149.9°172.1°
RUC9C61H6329.9°51.4°
RUC10C71H7190.6°6.0°
RUC10C71H7229.4°115.1°
RUC10C71H73149.3°126.9°
H11C1H12H13120.0°117.3°
H31C31H32H33120.0°118.2°
H41C41H42H43120.0°118.3°
H51C51H52H53120.0°118.2°
H61C61H62H63120.0°116.6°
H71C71H72H73120.0°118.0°

258009

PDB entries from 2026-08-12

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