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MDI

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C2C3doub1.38Å1.38ÅAromatic
C2C1sing1.38Å1.39ÅAromatic
C3C4sing1.39Å1.39ÅAromatic
N3N2sing1.40Å1.37ÅAromatic
N3C24sing1.37Å1.36ÅAromatic
CC1sing1.51Å1.51Å
N2C23doub1.30Å1.32ÅAromatic
C24C25doub1.39Å1.39ÅAromatic
C24C22sing1.41Å1.41ÅAromatic
C1C6doub1.39Å1.41ÅAromatic
C25C19sing1.39Å1.40ÅAromatic
C23C22sing1.42Å1.43ÅAromatic
C23C26sing1.51Å1.50Å
C22C21doub1.40Å1.39ÅAromatic
C4C19sing1.48Å1.49Å
C4C5doub1.40Å1.41ÅAromatic
C19C20doub1.40Å1.40ÅAromatic
C21C20sing1.36Å1.38ÅAromatic
C17N1doub1.31Å1.34ÅAromatic
C17C16sing1.39Å1.37ÅAromatic
N1C13sing1.33Å1.34ÅAromatic
C6C5sing1.38Å1.39ÅAromatic
C6C7sing1.51Å1.51Å
C5C10sing1.51Å1.51Å
C11Nsing1.46Å1.46Å
C16C15doub1.38Å1.38ÅAromatic
NC7sing1.47Å1.48Å
NC12sing1.35Å1.36Å
C13C12sing1.48Å1.51Å
C13C14doub1.39Å1.40ÅAromatic
C7C8sing1.53Å1.52Å
C10C9sing1.53Å1.59Å
C12Odoub1.21Å1.22Å
C15C14sing1.39Å1.39ÅAromatic
C14C18sing1.51Å1.51Å
C8C9sing1.53Å1.53Å
C18F1sing1.40Å1.36Å
C18Fsing1.40Å1.36Å
C2H1sing1.08Å1.08Å
C3H2sing1.08Å1.08Å
C7H3sing1.09Å1.10Å
C8H4sing1.09Å1.10Å
C8H5sing1.09Å1.10Å
C9H6sing1.09Å1.10Å
C9H7sing1.09Å1.10Å
C10H8sing1.09Å1.10Å
C10H9sing1.09Å1.10Å
C11H10sing1.09Å1.10Å
C11H11sing1.09Å1.10Å
C11H12sing1.09Å1.10Å
C15H13sing1.08Å1.08Å
C16H14sing1.08Å1.08Å
C20H15sing1.08Å1.08Å
C21H16sing1.08Å1.08Å
C18H17sing1.09Å1.10Å
C17H18sing1.08Å1.08Å
CH19sing1.09Å1.10Å
CH20sing1.09Å1.10Å
CH21sing1.09Å1.10Å
C25H22sing1.08Å1.08Å
N3H23sing0.97Å1.00Å
C26H24sing1.09Å1.10Å
C26H25sing1.09Å1.10Å
C26H26sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C3C2C1121.9°119.9°
C2C3C4120.7°119.6°
C3C2H1119.0°120.1°
C2C3H2119.6°120.2°
C2C1C119.4°119.6°
C2C1C6117.0°120.8°
C1C2H1119.0°120.0°
C3C4C19116.2°119.8°
C3C4C5118.9°120.3°
C4C3H2119.6°120.1°
N2N3C24111.7°108.1°
N3N2C23106.4°109.8°
N2N3H23124.1°126.0°
N3C24C25131.8°133.7°
N3C24C22106.3°106.6°
C24N3H23124.2°125.9°
CC1C6123.7°119.6°
C1CH19109.5°109.4°
C1CH20109.5°109.5°
C1CH21109.5°109.5°
N2C23C22110.5°108.7°
N2C23C26121.4°125.6°
C25C24C22121.9°119.7°
C24C25C19119.1°119.7°
C24C25H22120.5°120.1°
C24C22C23105.1°106.8°
C24C22C21118.6°119.7°
C1C6C5122.3°119.8°
C1C6C7135.1°117.7°
C25C19C4121.6°119.9°
C25C19C20118.9°120.3°
C19C25H22120.5°120.2°
C22C23C26128.1°125.6°
C23C22C21136.3°133.5°
C23C26H24109.5°109.5°
C23C26H25109.4°109.4°
C23C26H26109.5°109.5°
C22C21C20119.7°120.1°
C22C21H16120.2°120.0°
C19C4C5124.8°119.8°
C4C19C20119.3°119.8°
C4C5C6119.1°119.6°
C4C5C10125.4°117.8°
C19C20C21121.8°120.5°
C19C20H15119.1°119.7°
C21C20H15119.1°119.8°
C20C21H16120.1°119.9°
N1C17C16123.5°120.9°
C17N1C13117.7°121.7°
N1C17H18118.3°119.6°
C17C16C15118.5°119.4°
C17C16H14120.8°120.3°
C16C17H18118.2°119.6°
N1C13C12117.1°119.7°
N1C13C14123.0°120.5°
C5C6C7102.6°122.5°
C6C5C10115.4°122.6°
C6C7N114.2°109.2°
C6C7C8114.7°110.6°
C6C7H3102.8°109.3°
C5C10C9110.9°110.6°
C5C10H8109.1°109.2°
C5C10H9109.1°109.2°
C11NC7110.4°120.0°
C11NC12113.8°120.0°
NC11H10109.5°109.5°
NC11H11109.5°109.4°
NC11H12109.5°109.5°
C16C15C14119.8°118.5°
C16C15H13120.1°120.8°
C15C16H14120.8°120.4°
C7NC12135.9°120.0°
NC7C8116.7°109.3°
NC7H3103.1°109.2°
NC12C13118.1°120.0°
NC12O122.9°120.0°
C12C13C14119.9°119.7°
C13C12O118.9°120.0°
C13C14C15117.5°119.1°
C13C14C18119.6°120.5°
C7C8C9101.5°108.4°
C8C7H3102.7°109.2°
C7C8H4111.4°109.7°
C7C8H5111.4°109.7°
C10C9C8109.7°108.4°
C10C9H6109.4°109.7°
C10C9H7109.4°109.7°
C9C10H8109.1°109.3°
C9C10H9109.1°109.2°
C15C14C18122.9°120.5°
C14C15H13120.1°120.7°
C14C18F1109.3°109.5°
C14C18F110.6°109.5°
C14C18H17108.0°109.5°
C9C8H4111.4°109.7°
C9C8H5111.4°109.7°
C8C9H6109.4°109.7°
C8C9H7109.4°109.7°
F1C18F108.9°109.5°
F1C18H17110.0°109.5°
FC18H17110.0°109.4°
H4C8H5109.5°109.7°
H6C9H7109.5°109.7°
H8C10H9109.5°109.2°
H10C11H11109.4°109.4°
H10C11H12109.5°109.5°
H11C11H12109.5°109.5°
H19CH20109.4°109.5°
H19CH21109.5°109.4°
H20CH21109.5°109.5°
H24C26H25109.5°109.5°
H24C26H26109.4°109.4°
H25C26H26109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C3C2C1H1180.0°180.0°
C2C3C4H2180.0°180.0°
C3C2C1C180.0°179.8°
C3C2C1C60.4°0.0°
C2C3C4C19178.3°180.0°
C2C3C4C52.2°0.0°
C1C2C3C41.1°0.1°
C2C1CC6179.6°179.8°
C2C1C6C50.9°0.2°
C2C1C6C7177.7°179.4°
C1C2C3H2178.9°179.9°
C2C1CH1990.2°96.1°
C2C1CH20149.8°23.9°
C2C1CH2129.8°143.9°
C3C4C19C2553.2°49.7°
C3C4C19C5175.8°180.0°
C3C4C19C20122.0°130.0°
C3C4C5C62.7°0.2°
C3C4C5C10180.0°179.7°
C4C3C2H1178.9°179.9°
N2N3C24H23180.0°179.3°
N2N3C24C25179.9°180.0°
N2N3C24C220.3°0.5°
N3N2C23C220.0°0.6°
N3N2C23C26179.8°180.0°
C24N3N2C230.2°0.7°
N3C24C25C22179.6°179.4°
N3C24C25C19179.2°179.9°
N3C24C22C230.3°0.2°
N3C24C22C21179.9°179.8°
N3C24C25H220.8°0.6°
CC1C6C5179.5°179.5°
CC1C6C72.7°0.8°
CC1C2H10.0°0.2°
C1CH19H20120.0°120.0°
C1CH19H21120.0°119.9°
C1CH20H21120.0°120.0°
N2C23C22C240.2°0.2°
N2C23C22C26179.8°179.5°
N2C23C22C21179.9°179.7°
C23N2N3H23179.8°179.9°
N2C23C26H240.0°90.0°
N2C23C26H25120.0°150.1°
N2C23C26H26120.0°30.0°
C24C25C19H22180.0°179.5°
C25C24C22C23180.0°179.7°
C25C24C22C210.2°0.3°
C24C25C19C4177.3°179.7°
C24C25C19C202.1°0.5°
C25C24N3H230.1°0.8°
C22C24C25C191.2°0.5°
C24C22C23C21179.8°180.0°
C24C22C23C26179.6°179.7°
C24C22C21C200.2°0.0°
C24C22C21H16179.7°180.0°
C22C24C25H22178.8°180.0°
C22C24N3H23179.7°179.8°
C1C6C5C42.1°0.3°
C1C6C5C7177.7°179.6°
C1C6C5C10179.7°179.5°
C1C6C7N26.7°42.1°
C1C6C7C8111.8°162.4°
C6C1C2H1179.6°180.0°
C1C6C7H3137.6°77.3°
C6C1CH1990.2°83.6°
C6C1CH2029.7°156.3°
C6C1CH21149.8°36.3°
C25C19C4C20175.2°179.7°
C25C19C4C5131.0°130.3°
C25C19C20C212.2°0.2°
C25C19C20H15177.9°179.8°
C23C22C21C20180.0°180.0°
C23C22C21H160.0°0.0°
C22C23C26H24179.8°90.7°
C22C23C26H2559.7°29.3°
C22C23C26H2660.3°149.4°
C26C23C22C210.2°0.3°
C23C26H24H25120.0°119.9°
C23C26H24H26120.0°120.0°
C23C26H25H26120.0°120.0°
C22C21C20C191.2°0.0°
C22C21C20H16180.0°180.0°
C22C21C20H15178.8°180.0°
C4C19C20C21177.5°180.0°
C19C4C5C6178.4°179.8°
C19C4C5C104.2°0.4°
C19C4C3H21.7°0.0°
C4C19C20H152.5°0.0°
C4C19C25H222.7°0.3°
C5C4C19C2053.8°50.0°
C4C5C6C10177.6°179.8°
C4C5C6C7179.8°179.3°
C4C5C10C9123.1°162.4°
C5C4C3H2177.8°180.0°
C4C5C10H8116.7°77.3°
C4C5C10H92.9°42.1°
C19C20C21H15180.0°180.0°
C19C20C21H16178.8°180.0°
C20C19C25H22177.9°180.0°
N1C17C16H18180.0°179.5°
N1C17C16C150.2°0.3°
C17N1C13C12179.6°179.8°
C17N1C13C140.4°0.5°
N1C17C16H14179.8°179.8°
C16C17N1C130.1°0.5°
C17C16C15H14180.0°180.0°
C17C16C15C140.1°0.0°
C17C16C15H13179.9°180.0°
N1C13C12N69.5°77.5°
N1C13C12C14179.2°179.8°
N1C13C12O110.6°102.4°
N1C13C14C150.5°0.2°
N1C13C14C18179.8°179.8°
C13N1C17H18179.9°180.0°
C5C6C7N150.5°138.2°
C5C6C7C871.0°17.9°
C6C5C10C954.3°17.7°
C5C6C7H339.6°102.3°
C6C5C10H865.9°102.6°
C6C5C10H9174.6°138.0°
C7C6C5C102.6°0.8°
C6C7NC1175.8°55.1°
C6C7NC8137.6°121.1°
C6C7NH3110.7°119.5°
C6C7NC12104.5°124.9°
C6C7C8H3110.7°120.3°
C6C7C8C970.3°51.2°
C6C7C8H448.4°68.5°
C6C7C8H5171.0°171.0°
C5C10C9H8120.2°120.3°
C5C10C9H9120.2°120.3°
C5C10C9C851.3°51.0°
C5C10C9H6171.3°170.8°
C5C10C9H768.8°68.7°
C5C10H8H9119.3°119.4°
C11NC7C12179.7°180.0°
C11NC12C130.1°5.1°
C11NC7C8146.6°66.0°
C11NC12O179.9°174.9°
C11NC7H334.9°174.6°
NC11H10H11120.0°119.9°
NC11H10H12120.0°120.1°
NC11H11H12120.0°120.1°
C16C15C14C130.2°0.1°
C16C15C14H13180.0°179.9°
C16C15C14C18179.9°180.0°
C15C16C17H18179.8°179.7°
C7NC12C13179.7°175.0°
NC7C8H3112.0°119.4°
C7NC12O0.2°5.0°
NC7C8C9152.3°171.4°
NC7C8H489.0°51.7°
NC7C8H533.6°68.8°
C7NC11H10180.0°95.2°
C7NC11H1160.0°144.9°
C7NC11H1260.0°24.9°
NC12C13O179.9°180.0°
NC12C13C14109.7°102.3°
C12NC7C833.1°114.0°
C12NC7H3144.8°5.4°
C12NC11H100.2°84.9°
C12NC11H11120.2°35.0°
C12NC11H12119.8°155.1°
C12C13C14C15179.6°180.0°
C12C13C14C180.7°0.0°
C14C13C12O70.2°77.8°
C13C14C15C18179.7°179.9°
C13C14C18F166.2°159.9°
C13C14C18F173.9°39.9°
C13C14C15H13179.8°180.0°
C13C14C18H1753.5°80.1°
C7C8C9C104.9°69.8°
C7C8C9H4118.7°119.7°
C7C8C9H5118.7°119.7°
C7C8H4H5123.7°120.5°
C7C8C9H6115.2°170.5°
C7C8C9H7124.9°50.0°
C10C9C8H6120.0°119.7°
C10C9C8H7120.0°119.8°
C10C9C8H4113.8°49.9°
C10C9C8H5123.6°170.5°
C10C9H6H7119.9°120.5°
C9C10H8H9119.3°119.4°
C15C14C18F1114.1°20.2°
C15C14C18F5.8°140.2°
C14C15C16H14179.9°180.0°
C15C14C18H17126.2°99.8°
C14C18F1F120.9°120.0°
C14C18F1H17118.4°120.0°
C14C18FH17119.2°120.0°
C18C14C15H130.2°0.1°
C9C8C7H340.4°69.1°
C9C8H4H5123.7°120.6°
C8C9H6H7119.9°120.5°
C8C9C10H869.0°69.3°
C8C9C10H9171.5°171.2°
F1C18FH17120.6°120.0°
H1C2C3H21.1°0.1°
H3C7C8H4159.1°171.2°
H3C7C8H578.3°50.7°
H4C8C9H6126.1°69.8°
H4C8C9H76.2°169.7°
H5C8C9H63.5°50.7°
H5C8C9H7116.4°69.8°
H6C9C10H851.1°50.5°
H6C9C10H968.5°69.0°
H7C9C10H8171.0°170.9°
H7C9C10H951.4°51.5°
H10C11H11H12120.0°120.0°
H13C15C16H140.1°0.0°
H14C16C17H180.2°0.3°
H15C20C21H161.2°0.0°
H19CH20H21120.0°120.0°
H24C26H25H26120.0°120.0°

224931

PDB entries from 2024-09-11

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