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A1BR5

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
NCsing1.35Å1.32Å
OCdoub1.21Å1.23Å
CC1sing1.51Å1.52Å
C1C2sing1.53Å1.53Å
C2C3sing1.53Å1.53Å
C3C4sing1.53Å1.51Å
C4N1sing1.47Å1.47Å
N1C5sing1.35Å1.35Å
C5O1doub1.21Å1.21Å
C6C5sing1.51Å1.54Å
O2C6sing1.43Å1.43Å
C7O2sing1.43Å1.43Å
C8C7sing1.53Å1.51Å
C8C9sing1.54Å1.53Å
C9C10sing1.54Å1.52Å
C10C11sing1.55Å1.53Å
C11C12sing1.55Å1.52Å
C12C8sing1.54Å1.53Å
C13C6sing1.51Å1.51Å
C13C14doub1.38Å1.38ÅAromatic
C14C15sing1.38Å1.38ÅAromatic
C15C16doub1.38Å1.37ÅAromatic
C16C17sing1.38Å1.37ÅAromatic
C17C18doub1.38Å1.38ÅAromatic
C18C13sing1.38Å1.38ÅAromatic
C19N1sing1.47Å1.46Å
C1C19sing1.54Å1.53Å
C4H9sing1.09Å1.10Å
C4H8sing1.09Å1.10Å
C6H1sing1.09Å1.10Å
C7H10sing1.09Å1.10Å
C7H11sing1.09Å1.10Å
C8H12sing1.09Å1.10Å
C10H16sing1.09Å1.10Å
C10H15sing1.09Å1.10Å
C15H22sing1.08Å1.08Å
C17H24sing1.08Å1.08Å
C3H7sing1.09Å1.10Å
C3H6sing1.09Å1.10Å
C2H5sing1.09Å1.10Å
C2H4sing1.09Å1.10Å
C19H27sing1.09Å1.10Å
C19H26sing1.09Å1.10Å
C1Hsing1.09Å1.10Å
NH2sing0.97Å1.00Å
NH3sing0.97Å1.00Å
C18H25sing1.08Å1.08Å
C16H23sing1.08Å1.08Å
C14H21sing1.08Å1.08Å
C12H20sing1.09Å1.10Å
C12H19sing1.09Å1.10Å
C11H18sing1.09Å1.10Å
C11H17sing1.09Å1.10Å
C9H14sing1.09Å1.10Å
C9H13sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
NCO122.8°120.0°
NCC1116.0°120.0°
CNH2120.0°120.0°
CNH3120.0°120.0°
OCC1121.1°120.0°
CC1C2111.3°109.5°
CC1C19111.5°109.4°
CC1H109.0°109.5°
C1C2C3110.9°109.5°
C2C1C19107.2°109.2°
C1C2H5109.1°109.4°
C1C2H4109.1°109.5°
C2C1H108.9°109.5°
C2C3C4111.0°109.3°
C2C3H7109.1°109.5°
C2C3H6109.1°109.5°
C3C2H5109.1°109.4°
C3C2H4109.1°109.5°
C3C4N1112.1°108.8°
C3C4H9108.8°109.6°
C3C4H8108.8°109.7°
C4C3H7109.1°109.5°
C4C3H6109.1°109.5°
C4N1C5130.2°120.6°
C4N1C19112.0°118.7°
N1C4H9108.8°109.6°
N1C4H8108.8°109.5°
N1C5O1120.8°120.0°
N1C5C6121.5°120.0°
C5N1C19117.8°120.7°
O1C5C6117.6°120.0°
C5C6O2116.0°109.5°
C5C6C13107.3°109.4°
C5C6H1109.2°109.4°
C6O2C7113.5°114.0°
O2C6C13103.6°109.5°
O2C6H1110.8°109.5°
O2C7C8111.1°109.5°
O2C7H10109.1°109.5°
O2C7H11109.1°109.4°
C7C8C9112.7°110.1°
C7C8C12113.5°110.0°
C8C7H10109.0°109.5°
C8C7H11109.1°109.4°
C7C8H12109.5°110.0°
C8C9C10104.4°106.6°
C9C8C12102.5°106.6°
C9C8H12109.2°110.0°
C8C9H14110.7°110.1°
C8C9H13110.7°110.0°
C9C10C11106.2°104.2°
C9C10H16110.3°110.5°
C9C10H15110.3°110.6°
C10C9H14110.7°110.0°
C10C9H13110.7°110.0°
C10C11C12106.5°102.7°
C11C10H16110.3°110.5°
C11C10H15110.3°110.5°
C10C11H18110.2°110.7°
C10C11H17110.2°110.7°
C11C12C8104.8°104.2°
C11C12H20110.6°110.5°
C11C12H19110.6°110.6°
C12C11H18110.2°110.8°
C12C11H17110.2°110.8°
C12C8H12109.2°110.1°
C8C12H20110.6°110.5°
C8C12H19110.6°110.5°
C6C13C14120.6°120.0°
C6C13C18120.7°120.0°
C13C6H1109.6°109.5°
C13C14C15120.6°120.0°
C14C13C18118.5°120.0°
C13C14H21119.7°120.0°
C14C15C16120.2°120.0°
C14C15H22119.9°120.0°
C15C14H21119.7°120.0°
C15C16C17119.7°120.0°
C16C15H22119.9°120.0°
C15C16H23120.1°120.0°
C16C17C18120.3°120.0°
C16C17H24119.8°120.0°
C17C16H23120.1°120.0°
C17C18C13120.5°120.0°
C18C17H24119.8°120.0°
C17C18H25119.8°120.0°
C13C18H25119.7°120.0°
N1C19C1110.2°108.6°
N1C19H27109.3°109.5°
N1C19H26109.3°109.6°
C1C19H27109.3°109.7°
C1C19H26109.3°109.9°
C19C1H108.9°109.6°
H9C4H8109.5°109.6°
H10C7H11109.5°109.5°
H16C10H15109.5°110.4°
H7C3H6109.5°109.5°
H5C2H4109.5°109.5°
H27C19H26109.4°109.6°
H2NH3120.0°120.0°
H20C12H19109.5°110.5°
H18C11H17109.4°110.8°
H14C9H13109.4°110.1°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
NCOC1178.3°180.0°
NCC1C2105.7°60.0°
NCC1C19134.6°179.7°
NCC1H14.4°60.1°
CNH2H3180.0°179.9°
OCC1C272.7°120.0°
OCC1C1946.9°0.3°
OCC1H167.2°119.9°
OCNH20.0°179.9°
OCNH3180.0°0.0°
CC1C2C19122.2°119.8°
CC1C2H120.2°120.1°
CC1C2C3179.7°178.7°
CC1C19N1176.4°174.7°
CC1C19H120.3°120.2°
CC1C2H559.5°61.3°
CC1C2H460.1°58.7°
CC1C19H2756.2°65.6°
CC1C19H2663.5°54.9°
C1CNH2178.4°0.0°
C1CNH31.6°179.9°
C1C2C3H5120.2°120.0°
C1C2C3H4120.2°120.0°
C1C2C3C453.8°61.4°
C2C1C19N161.6°54.9°
C2C1C19H117.7°120.0°
C1C2C3H766.4°178.6°
C1C2C3H6174.0°58.6°
C1C2H5H4119.4°120.0°
C2C1C19H27178.3°174.5°
C2C1C19H2658.5°65.0°
C2C3C4H7120.2°120.0°
C2C3C4H6120.2°119.9°
C2C3C4N151.3°54.6°
C3C2C1C1958.1°61.5°
C2C3C4H9171.7°65.2°
C2C3C4H869.1°174.4°
C2C3H7H6119.3°120.0°
C3C2H5H4119.3°120.0°
C3C2C1H59.5°58.6°
C3C4N1H9120.4°119.8°
C3C4N1H8120.4°119.9°
C3C4N1C5127.0°126.4°
C3C4N1C1955.5°53.9°
C3C4H9H8118.8°120.5°
C4C3H7H6119.3°120.1°
C4C3C2H5174.0°58.6°
C4C3C2H466.4°178.6°
C4N1C5C19177.4°179.8°
C4N1C5O1179.7°175.6°
C4N1C5C61.0°4.4°
C4N1C19C161.3°53.9°
N1C4H9H8118.7°120.2°
N1C4C3H768.9°174.6°
N1C4C3H6171.5°65.3°
C4N1C19H27178.6°173.6°
C4N1C19H2658.9°66.1°
N1C5O1C6179.3°180.0°
N1C5C6O218.9°160.4°
N1C5C6C1396.3°79.6°
C5N1C19C1120.9°126.3°
C5N1C4H96.6°113.8°
C5N1C4H8112.6°6.5°
N1C5C6H1145.0°40.4°
C5N1C19H270.7°6.6°
C5N1C19H26119.0°113.7°
O1C5C6O2160.4°19.6°
O1C5C6C1384.4°100.4°
O1C5N1C192.9°4.2°
O1C5C6H134.3°139.6°
C5C6O2C13117.2°120.0°
C5C6O2H1125.3°120.0°
C5C6O2C790.7°150.0°
C5C6C13H1118.5°120.0°
C5C6C13C1442.5°105.7°
C5C6C13C18132.6°74.6°
C6C5N1C19176.4°175.8°
C6O2C7C869.1°180.0°
O2C6C13H1118.3°120.0°
O2C6C13C1480.7°134.3°
O2C6C13C18104.3°45.4°
C6O2C7H10170.6°60.0°
C6O2C7H1151.1°60.0°
O2C7C8H10120.2°120.0°
O2C7C8H11120.3°120.0°
O2C7C8C978.5°175.0°
O2C7C8C12165.5°67.8°
C7O2C6C13152.0°90.0°
C7O2C6H134.5°30.0°
O2C7H10H11119.3°120.0°
O2C7C8H1243.2°53.6°
C7C8C9C12122.4°119.3°
C7C8C9H12121.9°121.4°
C7C8C9C10161.3°119.3°
C7C8C12C11158.4°142.9°
C7C8C12H12122.5°121.4°
C8C7H10H11119.3°120.0°
C7C8C12H2082.3°24.3°
C7C8C12H1939.1°98.3°
C7C8C9H1479.5°121.5°
C7C8C9H1342.1°0.1°
C8C9C10H14119.2°119.3°
C8C9C10H13119.2°119.3°
C8C9C10C1126.5°23.6°
C9C8C12C1136.5°23.6°
C9C8C12H12115.6°119.3°
C9C8C7H1041.7°65.0°
C9C8C7H11161.2°55.0°
C8C9C10H1693.0°95.1°
C8C9C10H15146.0°142.4°
C9C8C12H20155.8°95.1°
C9C8C12H1982.8°142.4°
C8C9H14H13122.3°121.5°
C9C10C11H16119.5°118.7°
C9C10C11H15119.5°118.9°
C9C10C11C123.7°37.9°
C10C9C8C1238.9°0.0°
C10C9C8H1276.8°119.3°
C9C10H16H15121.5°122.7°
C9C10C11H18123.2°80.4°
C9C10C11H17115.8°156.3°
C10C9H14H13122.3°121.4°
C10C11C12H18119.5°118.3°
C10C11C12H17119.5°118.3°
C10C11C12C820.5°37.9°
C11C10H16H15121.5°122.5°
C10C11C12H20139.8°80.8°
C10C11C12H1998.7°156.6°
C10C11H18H17121.4°123.3°
C11C10C9H14145.7°95.7°
C11C10C9H1392.7°142.9°
C11C12C8H20119.3°118.7°
C11C12C8H19119.3°118.8°
C11C12C8H1279.1°95.7°
C12C11C10H16115.8°80.7°
C12C11C10H15123.2°156.8°
C11C12H20H19122.2°122.7°
C12C11H18H17121.4°123.4°
C12C8C7H1074.2°52.2°
C12C8C7H1145.3°172.2°
C8C12H20H19122.1°122.6°
C8C12C11H1899.0°80.4°
C8C12C11H17140.1°156.2°
C12C8C9H14158.1°119.3°
C12C8C9H1380.3°119.2°
C6C13C14C18175.2°179.7°
C6C13C14C15173.8°180.0°
C6C13C18C17173.6°180.0°
C6C13C18H256.4°0.1°
C6C13C14H216.2°0.0°
C13C14C15H21180.0°180.0°
C13C14C15C160.2°0.0°
C14C13C18C171.5°0.3°
C14C13C6H1161.0°14.2°
C13C14C15H22179.8°179.7°
C14C13C18H25178.4°179.8°
C14C15C16H22180.0°179.7°
C14C15C16C170.7°0.2°
C15C14C13C181.4°0.3°
C14C15C16H23179.2°179.7°
C15C16C17H23180.0°179.9°
C15C16C17C180.6°0.2°
C15C16C17H24179.4°179.8°
C16C15C14H21179.8°179.9°
C16C17C18H24180.0°180.0°
C16C17C18C130.6°0.0°
C17C16C15H22179.2°180.0°
C16C17C18H25179.4°180.0°
C17C18C13H25180.0°180.0°
C18C17C16H23179.4°179.7°
C18C13C6H114.1°165.5°
C13C18C17H24179.4°180.0°
C18C13C14H21178.6°179.7°
N1C19C1H27120.1°119.6°
N1C19C1H26120.1°119.9°
C19N1C4H9175.9°66.0°
C19N1C4H864.9°173.8°
N1C19H27H26119.7°120.3°
N1C19C1H56.0°65.1°
C19C1C2H5178.4°58.5°
C19C1C2H462.1°178.5°
C1C19H27H26119.6°120.7°
H9C4C3H751.5°54.8°
H9C4C3H668.1°174.9°
H8C4C3H7170.7°65.6°
H8C4C3H651.1°54.5°
H10C7C8H12163.4°173.6°
H11C7C8H1277.0°66.4°
H12C8C12H2040.1°145.6°
H12C8C12H19161.6°23.1°
H12C8C9H1442.4°0.1°
H12C8C9H13164.0°121.4°
H16C10C11H183.7°160.9°
H16C10C11H17124.7°37.6°
H16C10C9H1426.2°145.7°
H16C10C9H13147.8°24.2°
H15C10C11H18117.3°38.5°
H15C10C11H173.6°84.9°
H15C10C9H1494.8°23.1°
H15C10C9H1326.8°98.4°
H22C15C16H230.8°0.0°
H22C15C14H210.2°0.3°
H24C17C18H250.6°0.0°
H24C17C16H230.6°0.3°
H7C3C2H553.8°61.4°
H7C3C2H4173.4°58.6°
H6C3C2H565.8°178.6°
H6C3C2H453.8°61.4°
H5C2C1H60.7°178.6°
H4C2C1H179.7°61.4°
H27C19C1H64.1°54.5°
H26C19C1H176.2°175.0°
H20C12C11H1820.2°160.9°
H20C12C11H17100.7°37.5°
H19C12C11H18141.7°38.4°
H19C12C11H1720.8°85.1°

251174

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