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KE1

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
O32C31doub1.22Å1.25Å
O7C7doub1.21Å1.42Å
C4AC1Asing1.55Å1.53Å
C4AC5Asing1.55Å1.53Å
O31C31sing1.35Å1.25Å
C1AS21sing1.81Å1.77Å
C1AC2Asing1.54Å1.52Å
C31C3sing1.41Å1.46Å
S21C2sing1.76Å1.77Å
C7C6sing1.51Å1.53Å
C5AN3Asing1.49Å1.48Å
C5AC6Asing1.51Å1.52Å
C2AN3Asing1.48Å1.47Å
C3N4sing1.40Å1.27Å
C3C2doub1.35Å1.48Å
N4C5sing1.47Å1.47Å
C6C5sing1.53Å1.54Å
C6C61sing1.53Å1.54Å
C2C1sing1.51Å1.52Å
O62C61sing1.43Å1.43Å
O6AC6Adoub1.21Å1.22Å
C6AN7Asing1.35Å1.35Å
C5C1sing1.54Å1.55Å
C61C62sing1.53Å1.53Å
C1C11sing1.53Å1.53Å
N7AC8Asing1.46Å1.46Å
N7AC9Asing1.47Å1.46Å
C1H1sing1.09Å1.10Å
C5H4sing1.09Å1.10Å
C7H5sing1.08Å1.08Å
C11H7sing1.09Å1.10Å
C11H8sing1.09Å1.10Å
C11H9sing1.09Å1.10Å
C1AH10sing1.09Å1.10Å
C2AH11sing1.09Å1.10Å
C2AH12sing1.09Å1.10Å
C4AH13sing1.09Å1.10Å
C4AH14sing1.09Å1.10Å
C5AH15sing1.09Å1.10Å
C6H16sing1.09Å1.10Å
C61H17sing1.09Å1.10Å
C62H18sing1.09Å1.10Å
C62H19sing1.09Å1.10Å
C62H20sing1.09Å1.10Å
C8AH21sing1.09Å1.10Å
C8AH22sing1.09Å1.10Å
C8AH23sing1.09Å1.10Å
C9AH24sing1.09Å1.10Å
C9AH25sing1.09Å1.10Å
C9AH26sing1.09Å1.10Å
N3AH27sing1.01Å1.00Å
N4H29sing0.97Å1.00Å
O31H31sing0.97Å0.95Å
O62H32sing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
O32C31O31121.6°120.0°
O32C31C3119.5°120.0°
O7C7C6115.5°120.0°
O7C7H5122.3°120.0°
C1AC4AC5A107.1°102.9°
C4AC1AS21111.2°110.3°
C4AC1AC2A105.9°105.1°
C4AC1AH10110.7°110.4°
C1AC4AH13110.0°110.7°
C1AC4AH14110.0°110.7°
C4AC5AN3A105.8°103.2°
C4AC5AC6A109.1°110.7°
C5AC4AH13110.1°110.8°
C5AC4AH14110.1°110.7°
C4AC5AH15108.0°110.7°
O31C31C3118.8°120.0°
C31O31H31109.5°114.0°
S21C1AC2A110.6°110.3°
C1AS21C2111.3°100.0°
S21C1AH10107.7°110.3°
C1AC2AN3A106.6°107.1°
C2AC1AH10110.8°110.3°
C1AC2AH11110.2°109.9°
C1AC2AH12110.2°109.9°
C31C3N4124.0°123.7°
C31C3C2123.0°123.6°
S21C2C3108.8°125.6°
S21C2C1110.8°125.6°
C7C6C5108.3°109.5°
C7C6C61108.1°109.5°
C6C7H5122.3°120.0°
C7C6H16108.5°109.5°
N3AC5AC6A116.8°110.7°
C5AN3AC2A108.2°105.8°
N3AC5AH15108.6°110.7°
C5AN3AH27109.8°111.0°
C5AC6AO6A116.5°120.0°
C5AC6AN7A124.7°120.0°
C6AC5AH15108.2°110.8°
N3AC2AH11110.2°110.0°
N3AC2AH12110.2°109.9°
C2AN3AH27109.8°111.0°
N4C3C2113.0°112.7°
C3N4C5114.9°109.3°
C3N4H29108.1°125.3°
C3C2C1100.1°108.8°
N4C5C6105.0°110.5°
N4C5C198.8°104.5°
N4C5H4112.3°110.6°
C5N4H29108.1°125.4°
C5C6C61115.0°109.5°
C6C5C1117.5°110.4°
C6C5H4111.3°110.3°
C5C6H16108.4°109.5°
C6C61O62110.2°109.5°
C6C61C62113.7°109.5°
C61C6H16108.3°109.5°
C6C61H17107.4°109.5°
C2C1C5107.2°104.7°
C2C1C11111.2°110.4°
C2C1H1106.9°110.4°
O62C61C62108.9°109.5°
O62C61H17108.8°109.5°
C61O62H32109.5°114.0°
O6AC6AN7A118.7°120.0°
C6AN7AC8A127.3°120.0°
C6AN7AC9A119.9°120.0°
C5C1C11117.6°110.4°
C5C1H1106.6°110.4°
C1C5H4111.2°110.4°
C62C61H17107.6°109.4°
C61C62H18109.5°109.5°
C61C62H19109.5°109.5°
C61C62H20109.4°109.5°
C11C1H1106.8°110.4°
C1C11H7109.5°109.5°
C1C11H8109.5°109.5°
C1C11H9109.5°109.5°
C8AN7AC9A112.7°120.0°
N7AC8AH21109.5°109.5°
N7AC8AH22109.4°109.5°
N7AC8AH23109.4°109.5°
N7AC9AH24109.5°109.4°
N7AC9AH25109.4°109.5°
N7AC9AH26109.5°109.5°
H7C11H8109.4°109.4°
H7C11H9109.5°109.5°
H8C11H9109.5°109.5°
H11C2AH12109.5°110.1°
H13C4AH14109.5°110.8°
H18C62H19109.5°109.4°
H18C62H20109.5°109.4°
H19C62H20109.5°109.5°
H21C8AH22109.5°109.5°
H21C8AH23109.5°109.4°
H22C8AH23109.5°109.4°
H24C9AH25109.5°109.4°
H24C9AH26109.5°109.5°
H25C9AH26109.4°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
O32C31O31C3179.6°180.0°
O32C31C3N421.5°174.6°
O32C31C3C2156.9°5.3°
O32C31O31H310.0°0.0°
O7C7C6H5180.0°179.9°
O7C7C6C5112.4°127.5°
O7C7C6C61122.4°112.5°
O7C7C6H165.1°7.5°
C1AC4AC5AH13119.6°118.4°
C1AC4AC5AH14119.6°118.3°
C4AC1AS21C2A117.3°115.7°
C4AC1AS21H10121.5°122.2°
C4AC1AC2AH10120.1°119.0°
C4AC1AS21C2136.8°173.5°
C1AC4AC5AN3A12.6°37.4°
C1AC4AC5AC6A113.8°155.8°
C4AC1AC2AN3A17.2°1.2°
C4AC1AC2AH11136.7°118.2°
C4AC1AC2AH12102.4°120.6°
C1AC4AH13H14121.0°123.2°
C1AC4AC5AH15128.8°81.0°
C5AC4AC1AS21122.8°140.9°
C5AC4AC1AC2A2.7°22.0°
C4AC5AN3AC6A121.6°118.4°
C4AC5AN3AH15115.8°118.4°
C4AC5AC6AH15117.3°123.1°
C4AC5AN3AC2A23.9°39.2°
C4AC5AC6AO6A70.6°100.0°
C4AC5AC6AN7A107.8°80.1°
C5AC4AC1AH10117.5°96.9°
C5AC4AH13H14121.1°123.3°
C4AC5AN3AH27143.7°81.3°
O31C31C3N4158.8°5.4°
O31C31C3C222.7°174.7°
S21C1AC2AH10119.4°122.1°
S21C1AC2AN3A137.7°117.7°
C1AS21C2C3112.9°113.7°
C1AS21C2C1138.0°66.3°
S21C1AC2AH11102.7°122.9°
S21C1AC2AH1218.2°1.6°
S21C1AC4AH133.1°22.5°
S21C1AC4AH14117.6°100.8°
C2AC1AS21C219.4°70.8°
C1AC2AN3AC5A25.9°25.3°
C1AC2AN3AH11119.6°119.4°
C1AC2AN3AH12119.5°119.3°
C1AC2AH11H12121.3°121.2°
C2AC1AC4AH13117.0°96.5°
C2AC1AC4AH14122.3°140.3°
C1AC2AN3AH27145.7°95.2°
C31C3C2S2176.8°0.1°
C31C3N4C2178.6°179.9°
C31C3N4C5177.6°180.0°
C31C3C2C1167.1°179.9°
C31C3N4H2961.6°0.1°
C3C31O31H31179.6°180.0°
S21C2C3N4101.8°180.0°
S21C2C3C1116.1°180.0°
S21C2C1C591.5°179.9°
S21C2C1C1138.3°61.2°
S21C2C1H1154.5°61.1°
C2S21C1AH10101.8°51.2°
C7C6C5N448.3°48.9°
C7C6C5C61121.0°120.0°
C7C6C5H16117.6°120.0°
C7C6C61H16117.4°120.0°
C7C6C61O6249.7°180.0°
C7C6C5C1156.8°66.2°
C7C6C61C6273.0°60.0°
C7C6C5H473.4°171.6°
C7C6C61H17168.1°60.0°
N3AC5AC6AH15122.9°123.1°
C5AN3AC2AH27119.8°120.5°
N3AC5AC6AO6A169.6°13.8°
N3AC5AC6AN7A12.0°166.2°
C5AN3AC2AH11145.4°94.0°
C5AN3AC2AH1293.7°144.7°
N3AC5AC4AH13132.3°81.0°
N3AC5AC4AH14107.0°155.8°
C6AC5AN3AC2A97.7°157.6°
C5AC6AO6AN7A178.5°179.9°
C5AC6AN7AC8A42.3°180.0°
C5AC6AN7AC9A140.1°0.1°
C6AC5AC4AH135.8°37.4°
C6AC5AC4AH14126.5°85.8°
C6AC5AN3AH2722.2°37.1°
N3AC2AC1AH10102.9°120.2°
N3AC2AH11H12121.3°121.2°
C2AN3AC5AH15139.7°79.2°
C3N4C5H29120.8°179.9°
C3N4C5C6106.2°118.9°
N4C3C2C114.3°0.0°
C3N4C5C115.4°0.1°
C3N4C5H4132.7°118.6°
C2C3N4C51.0°0.1°
C3C2C1C523.1°0.1°
C3C2C1C11153.0°118.8°
C3C2C1H190.8°118.9°
C2C3N4H29119.8°179.9°
N4C5C6C1108.5°115.1°
N4C5C6H4121.7°122.6°
N4C5C6C61169.3°71.0°
N4C5C1C223.4°0.1°
N4C5C1H4118.1°118.9°
N4C5C1C11149.5°118.7°
N4C5C1H190.7°119.0°
N4C5C6H1669.3°168.9°
C5C6C61H16121.4°120.0°
C6C5C1C288.6°119.0°
C5C6C61O62170.8°60.0°
C6C5C1H4129.8°122.3°
C5C6C61C6248.2°180.0°
C6C5C1C1137.5°0.1°
C6C5C1H1157.2°122.2°
C5C6C7H567.6°52.4°
C5C6C61H1770.7°60.0°
C6C5N4H29133.0°61.2°
C6C61O62C62125.4°120.0°
C6C61O62H17117.6°120.0°
C61C6C5C182.2°173.9°
C6C61C62H17118.8°120.0°
C61C6C5H447.6°51.6°
C61C6C7H557.6°67.6°
C6C61C62H18180.0°60.0°
C6C61C62H1960.0°180.0°
C6C61C62H2060.0°60.0°
C6C61O62H32180.0°60.0°
C2C1C5C11126.1°118.8°
C2C1C5H1114.2°118.8°
C2C1C11H1116.3°122.3°
C2C1C5H4141.6°118.7°
C2C1C11H7180.0°73.8°
C2C1C11H860.0°166.2°
C2C1C11H960.0°46.2°
O62C61C62H17117.8°120.0°
O62C61C6H1667.8°60.0°
O62C61C62H1856.7°60.0°
O62C61C62H19176.7°60.0°
O62C61C62H2063.3°180.0°
O6AC6AN7AC8A139.3°0.0°
O6AC6AN7AC9A38.2°180.0°
O6AC6AC5AH1546.7°136.9°
C6AN7AC8AC9A177.7°179.9°
N7AC6AC5AH15134.9°43.1°
C6AN7AC8AH21180.0°90.0°
C6AN7AC8AH2260.0°150.0°
C6AN7AC8AH2360.0°30.0°
C6AN7AC9AH24180.0°90.1°
C6AN7AC9AH2560.0°150.0°
C6AN7AC9AH2660.0°30.0°
C5C1C11H1119.6°122.4°
C5C1C11H755.9°170.9°
C5C1C11H864.1°51.0°
C5C1C11H9175.9°69.1°
C1C5C6H1639.2°53.8°
C1C5N4H29105.4°180.0°
C62C61C6H16169.6°60.0°
C61C62H18H19120.0°120.0°
C61C62H18H20120.0°120.0°
C61C62H19H20120.0°120.1°
C62C61O62H3254.6°60.0°
C11C1C5H492.3°122.4°
C1C11H7H8120.0°120.0°
C1C11H7H9120.0°120.0°
C1C11H8H9120.0°120.0°
N7AC8AH21H22120.0°120.1°
N7AC8AH21H23120.0°120.0°
N7AC8AH22H23120.0°120.0°
C8AN7AC9AH242.1°90.0°
C8AN7AC9AH25122.1°29.9°
C8AN7AC9AH26117.9°150.0°
C9AN7AC8AH212.3°90.0°
C9AN7AC8AH22117.7°30.0°
C9AN7AC8AH23122.3°150.0°
N7AC9AH24H25120.0°120.0°
N7AC9AH24H26120.0°120.0°
N7AC9AH25H26120.0°120.0°
H1C1C5H427.4°0.1°
H1C1C11H763.7°48.5°
H1C1C11H8176.3°71.4°
H1C1C11H956.3°168.5°
H4C5C6H16169.0°68.4°
H4C5N4H2911.9°61.2°
H5C7C6H16174.9°172.4°
H7C11H8H9120.0°120.0°
H10C1AC2AH1116.6°0.8°
H10C1AC2AH12137.5°120.4°
H10C1AC4AH13122.9°144.6°
H10C1AC4AH142.2°21.4°
H11C2AN3AH2794.7°145.5°
H12C2AN3AH2726.2°24.2°
H13C4AC5AH15111.6°160.6°
H14C4AC5AH159.2°37.3°
H15C5AN3AH27100.5°160.3°
H16C6C61H1750.7°180.0°
H17C61C62H1861.2°180.0°
H17C61C62H1958.9°60.0°
H17C61C62H20178.8°60.0°
H17C61O62H3262.4°180.0°
H18C62H19H20120.0°120.0°
H21C8AH22H23120.0°119.9°
H24C9AH25H26120.0°120.0°

225399

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