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A95

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CNsing1.35Å1.32Å
COdoub1.22Å1.21Å
CC1sing1.47Å1.49Å
NC5sing1.39Å1.36Å
C1O1sing1.35Å1.26ÅAromatic
C1C4doub1.37Å1.38ÅAromatic
N1C11sing1.35Å1.32Å
N1C12sing1.46Å1.43Å
O1C2sing1.34Å1.40ÅAromatic
C2C3doub1.35Å1.38ÅAromatic
O2C11doub1.22Å1.22Å
C3C4sing1.40Å1.39ÅAromatic
O3C17sing1.36Å1.38Å
O3C18sing1.43Å1.44Å
O4C22sing1.43Å1.43Å
O4C23sing1.43Å1.43Å
C5C6doub1.39Å1.38ÅAromatic
C5C10sing1.39Å1.40ÅAromatic
C6C7sing1.38Å1.39ÅAromatic
C7C8doub1.40Å1.40ÅAromatic
C8C9sing1.40Å1.39ÅAromatic
C8C11sing1.48Å1.51Å
C9C10doub1.38Å1.40ÅAromatic
C12C13sing1.53Å1.54Å
C13C14sing1.51Å1.53Å
C13C21sing1.53Å1.54Å
C13C24sing1.53Å1.54Å
C14C15doub1.38Å1.41ÅAromatic
C14C20sing1.38Å1.41ÅAromatic
C15C16sing1.38Å1.41ÅAromatic
C16C17doub1.39Å1.40ÅAromatic
C17C19sing1.39Å1.39ÅAromatic
C19C20doub1.38Å1.39ÅAromatic
C21C22sing1.53Å1.52Å
C23C24sing1.53Å1.52Å
NHNsing0.97Å1.00Å
N1HN1sing0.97Å1.00Å
C2H2sing1.08Å1.08Å
C3H3sing1.08Å1.08Å
C4H4sing1.08Å1.08Å
C6H6sing1.08Å1.08Å
C7H7sing1.08Å1.08Å
C9H9sing1.08Å1.08Å
C10H10sing1.08Å1.08Å
C12H12sing1.09Å1.10Å
C12H12Asing1.09Å1.10Å
C15H15sing1.08Å1.08Å
C16H16sing1.08Å1.08Å
C18H18sing1.09Å1.10Å
C18H18Asing1.09Å1.10Å
C18H18Bsing1.09Å1.10Å
C19H19sing1.08Å1.08Å
C20H20sing1.08Å1.08Å
C21H21sing1.09Å1.10Å
C21H21Asing1.09Å1.10Å
C22H22sing1.09Å1.10Å
C22H22Asing1.09Å1.10Å
C23H23sing1.09Å1.10Å
C23H23Asing1.09Å1.10Å
C24H24sing1.09Å1.10Å
C24H24Asing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
NCO123.0°120.0°
NCC1118.0°120.0°
CNC5128.4°120.1°
CNHN115.8°120.0°
OCC1118.9°120.0°
CC1O1115.7°126.0°
CC1C4133.1°126.0°
NC5C6124.3°119.9°
NC5C10117.7°119.9°
C5NHN115.8°120.0°
O1C1C4111.1°108.0°
C1O1C2108.5°109.4°
C1C4C3106.6°106.7°
C1C4H4126.7°126.7°
C11N1C12123.1°120.0°
N1C11O2120.5°120.0°
N1C11C8120.9°120.0°
C11N1HN1118.5°120.0°
N1C12C13113.4°109.5°
C12N1HN1118.5°120.0°
N1C12H12108.5°109.5°
N1C12H12A108.5°109.5°
O1C2C3107.8°108.8°
O1C2H2126.1°125.6°
C2C3C4106.0°107.1°
C3C2H2126.1°125.6°
C2C3H3127.0°126.4°
O2C11C8118.0°120.0°
C4C3H3127.0°126.5°
C3C4H4126.7°126.6°
C17O3C18122.5°117.0°
O3C17C16122.9°120.0°
O3C17C19118.4°120.0°
O3C18H18109.5°109.4°
O3C18H18A109.5°109.4°
O3C18H18B109.5°109.5°
C22O4C23111.3°114.1°
O4C22C21109.6°109.4°
O4C22H22109.4°109.5°
O4C22H22A109.5°109.5°
O4C23C24110.7°109.4°
O4C23H23109.2°109.5°
O4C23H23A109.1°109.5°
C6C5C10117.9°120.2°
C5C6C7121.5°120.0°
C5C6H6119.3°120.0°
C5C10C9120.9°120.1°
C5C10H10119.6°120.0°
C6C7C8120.9°120.0°
C7C6H6119.2°120.0°
C6C7H7119.5°120.0°
C7C8C9117.8°119.9°
C7C8C11118.3°120.0°
C8C7H7119.6°120.0°
C9C8C11123.9°120.1°
C8C9C10120.9°119.9°
C8C9H9119.6°120.0°
C10C9H9119.5°120.0°
C9C10H10119.5°119.9°
C12C13C14111.7°109.6°
C12C13C21111.6°109.5°
C12C13C24106.9°109.5°
C13C12H12108.5°109.4°
C13C12H12A108.5°109.5°
C14C13C21109.9°109.5°
C14C13C24107.2°109.6°
C13C14C15123.7°119.9°
C13C14C20119.9°120.0°
C21C13C24109.5°109.0°
C13C21C22113.4°109.1°
C13C21H21108.5°109.5°
C13C21H21A108.5°109.5°
C13C24C23117.2°109.2°
C13C24H24107.5°109.5°
C13C24H24A107.5°109.5°
C15C14C20116.4°120.1°
C14C15C16122.0°120.0°
C14C15H15119.0°120.0°
C14C20C19121.5°120.1°
C14C20H20119.3°119.9°
C15C16C17119.9°119.9°
C16C15H15119.0°120.0°
C15C16H16120.1°120.0°
C16C17C19118.7°119.9°
C17C16H16120.1°120.1°
C17C19C20121.6°119.9°
C17C19H19119.2°120.0°
C20C19H19119.2°120.0°
C19C20H20119.3°120.0°
C22C21H21108.5°109.6°
C22C21H21A108.5°109.5°
C21C22H22109.4°109.4°
C21C22H22A109.4°109.5°
C24C23H23109.1°109.5°
C24C23H23A109.2°109.5°
C23C24H24107.5°109.5°
C23C24H24A107.5°109.5°
H12C12H12A109.5°109.5°
H18C18H18A109.5°109.5°
H18C18H18B109.5°109.5°
H18AC18H18B109.4°109.5°
H21C21H21A109.5°109.6°
H22C22H22A109.5°109.5°
H23C23H23A109.5°109.5°
H24C24H24A109.4°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
NCOC1175.3°179.6°
CNC5HN180.0°179.9°
NCC1O14.1°0.1°
NCC1C4178.7°179.7°
CNC5C61.2°146.7°
CNC5C10176.5°33.5°
OCNC59.3°5.1°
OCC1O1171.4°179.8°
OCC1C45.7°0.7°
OCNHN170.7°174.8°
C1CNC5166.0°174.6°
CC1O1C4177.8°179.6°
CC1O1C2179.9°179.9°
CC1C4C3179.0°179.9°
C1CNHN14.0°5.5°
CC1C4H41.0°0.1°
NC5C6C10177.7°179.8°
NC5C6C7179.8°180.0°
NC5C10C9179.9°179.8°
NC5C6H60.2°0.0°
NC5C10H100.0°0.0°
C1O1C2C31.6°0.0°
O1C1C4C31.8°0.5°
C1O1C2H2178.4°180.0°
O1C1C4H4178.2°179.8°
C4C1O1C22.1°0.3°
C1C4C3C20.7°0.5°
C1C4C3H4180.0°179.8°
C1C4C3H3179.4°179.9°
C11N1C12HN1180.0°180.0°
N1C11O2C8171.8°180.0°
N1C11C8C7179.5°180.0°
N1C11C8C94.3°0.0°
C11N1C12C13168.2°175.0°
C11N1C12H1247.6°55.1°
C11N1C12H12A71.2°64.9°
C12N1C11O25.9°0.1°
C12N1C11C8165.7°180.0°
N1C12C13H12120.6°120.0°
N1C12C13H12A120.6°120.1°
N1C12C13C1454.1°56.8°
N1C12C13C2169.2°63.4°
N1C12C13C24171.0°177.1°
N1C12H12H12A118.2°120.1°
O1C2C3H2180.0°180.0°
O1C2C3C40.5°0.3°
O1C2C3H3179.5°180.0°
C2C3C4H3180.0°179.7°
C2C3C4H4179.3°179.8°
O2C11C8C78.7°0.1°
O2C11C8C9167.5°180.0°
O2C11N1HN1174.1°179.9°
C4C3C2H2179.5°179.8°
O3C17C16C15179.4°180.0°
O3C17C16C19179.6°179.9°
O3C17C19C20179.3°179.8°
O3C17C16H160.6°0.0°
C17O3C18H18180.0°60.0°
C17O3C18H18A60.0°60.0°
C17O3C18H18B60.0°180.0°
O3C17C19H190.7°0.1°
C18O3C17C165.3°180.0°
C18O3C17C19174.3°0.1°
O3C18H18H18A120.0°120.0°
O3C18H18H18B120.0°120.0°
O3C18H18AH18B120.0°120.0°
O4C22C21C1357.4°57.6°
O4C22C21H22120.0°120.0°
O4C22C21H22A120.0°120.0°
C22O4C23C2460.7°61.1°
O4C22C21H21178.0°177.5°
O4C22C21H21A63.2°62.3°
O4C22H22H22A120.0°120.0°
C22O4C23H2359.4°58.8°
C22O4C23H23A179.0°178.9°
O4C23C24C1346.3°57.6°
C23O4C22C2167.0°61.2°
O4C23C24H23120.2°120.0°
O4C23C24H23A120.2°120.0°
C23O4C22H22173.0°178.9°
C23O4C22H22A53.0°58.8°
O4C23H23H23A119.4°120.0°
O4C23C24H2474.8°62.3°
O4C23C24H24A167.5°177.5°
C5C6C7H6180.0°180.0°
C5C6C7C81.8°0.0°
C6C5C10C92.2°0.4°
C6C5NHN178.8°33.2°
C5C6C7H7178.2°179.9°
C6C5C10H10177.8°179.7°
C10C5C6C72.1°0.2°
C5C10C9C82.0°0.4°
C5C10C9H10180.0°179.8°
C10C5NHN3.5°146.6°
C10C5C6H6177.9°179.8°
C5C10C9H9178.0°179.7°
C6C7C8H7180.0°179.9°
C6C7C8C91.5°0.1°
C6C7C8C11177.9°180.0°
C7C8C9C11176.2°180.0°
C7C8C9C101.5°0.2°
C8C7C6H6178.2°180.0°
C7C8C9H9178.5°180.0°
C8C9C10H9180.0°179.9°
C9C8C7H7178.5°180.0°
C8C9C10H10178.1°179.8°
C11C8C9C10177.8°179.8°
C8C11N1HN114.3°0.0°
C11C8C7H72.1°0.0°
C11C8C9H92.2°0.0°
C12C13C14C21124.4°120.2°
C12C13C14C24116.7°120.2°
C12C13C21C24118.1°119.8°
C12C13C14C15103.1°64.9°
C12C13C14C2076.6°115.4°
C12C13C21C2276.6°62.9°
C12C13C24C2384.1°62.9°
C13C12N1HN111.8°5.0°
C13C12H12H12A118.2°120.0°
C12C13C21H2144.0°57.0°
C12C13C21H21A162.8°177.2°
C12C13C24H24154.7°177.2°
C12C13C24H24A37.0°57.1°
C14C13C21C24117.5°120.0°
C13C14C15C20179.6°179.7°
C13C14C15C16179.6°180.0°
C13C14C20C19179.8°179.7°
C14C13C21C22159.0°176.9°
C14C13C24C23156.0°176.9°
C14C13C12H1266.4°63.2°
C14C13C12H12A174.7°176.9°
C13C14C15H150.4°0.0°
C13C14C20H200.2°0.0°
C14C13C21H2180.4°63.2°
C14C13C21H21A38.4°57.0°
C14C13C24H2434.9°57.0°
C14C13C24H24A82.8°63.2°
C21C13C14C1521.3°174.9°
C21C13C14C20159.1°4.8°
C13C21C22H21120.6°119.9°
C13C21C22H21A120.6°119.9°
C21C13C24C2336.9°57.0°
C21C13C12H12170.2°176.7°
C21C13C12H12A51.4°56.7°
C13C21H21H21A118.2°120.1°
C13C21C22H22177.4°177.7°
C13C21C22H22A62.6°62.4°
C21C13C24H2484.3°62.9°
C21C13C24H24A158.0°176.9°
C24C13C14C15140.2°55.3°
C24C13C14C2040.1°124.4°
C24C13C21C2241.5°57.0°
C13C24C23H24121.1°119.9°
C13C24C23H24A121.1°119.9°
C24C13C12H1250.5°57.1°
C24C13C12H12A68.4°62.8°
C24C13C21H21162.1°176.9°
C24C13C21H21A79.1°62.9°
C13C24C23H2373.9°62.4°
C13C24C23H23A166.5°177.6°
C13C24H24H24A116.5°120.1°
C14C15C16H15180.0°180.0°
C14C15C16C170.4°0.0°
C15C14C20C190.6°0.6°
C14C15C16H16179.6°179.9°
C15C14C20H20179.5°179.7°
C20C14C15C160.8°0.3°
C14C20C19C170.0°0.6°
C14C20C19H20180.0°179.7°
C20C14C15H15179.2°179.7°
C14C20C19H19180.0°179.7°
C15C16C17H16180.0°180.0°
C15C16C17C190.2°0.0°
C16C17C19C200.4°0.3°
C17C16C15H15179.6°180.0°
C16C17C19H19179.6°180.0°
C17C19C20H19180.0°179.7°
C19C17C16H16179.8°179.9°
C17C19C20H20180.0°179.7°
C22C21H21H21A118.2°120.2°
C21C22H22H22A119.9°120.0°
C24C23H23H23A119.4°120.0°
C23C24H24H24A116.5°120.1°
HN1N1C12H12132.4°124.9°
HN1N1C12H12A108.8°115.1°
H2C2C3H30.6°0.1°
H3C3C4H40.6°0.1°
H6C6C7H71.8°0.0°
H9C9C10H101.9°0.1°
H15C15C16H160.4°0.1°
H18C18H18AH18B120.0°120.1°
H19C19C20H200.0°0.0°
H21C21C22H2262.0°62.5°
H21C21C22H22A58.0°57.5°
H21AC21C22H2256.8°57.8°
H21AC21C22H22A176.8°177.8°
H23C23C24H24165.0°177.7°
H23C23C24H24A47.2°57.6°
H23AC23C24H2445.4°57.7°
H23AC23C24H24A72.4°62.5°

222624

PDB entries from 2024-07-17

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