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XA2

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CL2C21sing1.73Å1.75Å
CL1C19sing1.74Å1.76Å
C21C19doub1.38Å1.38ÅAromatic
C21C23sing1.38Å1.38ÅAromatic
C19C18sing1.38Å1.38ÅAromatic
C23C16doub1.38Å1.39ÅAromatic
C18C17doub1.38Å1.39ÅAromatic
C16C17sing1.38Å1.38ÅAromatic
C16C15sing1.51Å1.54Å
C15N14sing1.47Å1.45Å
C13N14sing1.47Å1.47Å
C13C12sing1.53Å1.51Å
N14C24sing1.47Å1.49Å
C12C11sing1.53Å1.48Å
C24C25sing1.53Å1.51Å
O27C26doub1.21Å1.25Å
C11C25sing1.53Å1.49Å
C11C09sing1.53Å1.53Å
C26O28sing1.34Å1.25Å
C26C09sing1.51Å1.53Å
C09N10sing1.47Å1.42Å
C09C08sing1.53Å1.56Å
C08C07sing1.53Å1.56Å
C07C06sing1.53Å1.57Å
C06C05sing1.53Å1.52Å
C05B02sing1.60Å1.71Å
O04B02sing1.37Å1.67Å
B02O01sing1.37Å1.64Å
B02O03sing1.37Å1.61Å
O01H1sing0.97Å0.95Å
O03H2sing0.97Å0.95Å
O04H3sing0.97Å0.95Å
C05H4sing1.09Å1.10Å
C05H5sing1.09Å1.10Å
C06H6sing1.09Å1.10Å
C06H7sing1.09Å1.10Å
C07H8sing1.09Å1.10Å
C07H9sing1.09Å1.10Å
C08H10sing1.09Å1.10Å
C08H11sing1.09Å1.10Å
N10H12sing1.01Å1.00Å
N10H13sing1.01Å1.00Å
C11H15sing1.09Å1.10Å
C12H16sing1.09Å1.10Å
C12H17sing1.09Å1.10Å
C13H18sing1.09Å1.10Å
C13H19sing1.09Å1.10Å
C15H21sing1.09Å1.10Å
C15H22sing1.09Å1.10Å
C17H23sing1.08Å1.08Å
C18H24sing1.08Å1.08Å
C23H25sing1.08Å1.08Å
C24H26sing1.09Å1.10Å
C24H27sing1.09Å1.10Å
C25H28sing1.09Å1.10Å
C25H29sing1.09Å1.10Å
O28H30sing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CL2C21C19119.0°120.0°
CL2C21C23121.0°120.0°
CL1C19C21118.7°120.0°
CL1C19C18121.3°120.0°
C19C21C23120.0°120.0°
C21C19C18120.0°120.0°
C21C23C16120.1°120.0°
C21C23H25119.9°120.0°
C19C18C17120.3°120.0°
C19C18H24119.8°120.0°
C23C16C17119.6°120.1°
C23C16C15120.1°120.0°
C16C23H25120.0°120.0°
C18C17C16120.0°120.0°
C18C17H23120.0°120.0°
C17C18H24119.9°120.0°
C17C16C15120.2°120.0°
C16C17H23120.0°120.0°
C16C15N14110.4°109.4°
C16C15H21109.2°109.5°
C16C15H22109.3°109.4°
C15N14C13110.9°111.0°
C15N14C24113.4°111.0°
N14C15H21109.2°109.5°
N14C15H22109.2°109.4°
N14C13C12110.9°109.5°
C13N14C24110.4°111.2°
N14C13H18109.1°109.5°
N14C13H19109.1°109.4°
C13C12C11110.1°109.3°
C13C12H16109.3°109.5°
C13C12H17109.3°109.6°
C12C13H18109.1°109.5°
C12C13H19109.1°109.4°
N14C24C25110.0°109.5°
N14C24H26109.3°109.5°
N14C24H27109.3°109.5°
C12C11C25112.9°109.1°
C12C11C09109.0°109.5°
C12C11H15108.4°109.6°
C11C12H16109.3°109.5°
C11C12H17109.3°109.5°
C24C25C11112.1°109.3°
C25C24H26109.3°109.4°
C25C24H27109.3°109.4°
C24C25H28108.8°109.5°
C24C25H29108.8°109.5°
O27C26O28119.8°120.0°
O27C26C09121.8°120.0°
C25C11C09110.3°109.5°
C25C11H15108.3°109.5°
C11C25H28108.8°109.5°
C11C25H29108.8°109.5°
C11C09C26111.1°109.5°
C11C09N10110.7°109.4°
C11C09C08105.9°109.5°
C09C11H15107.8°109.5°
O28C26C09118.4°120.0°
C26O28H30109.5°117.0°
C26C09N10108.4°109.5°
C26C09C08109.8°109.5°
N10C09C08110.9°109.5°
C09N10H12109.5°111.0°
C09N10H13109.5°111.0°
C09C08C07113.9°109.5°
C09C08H10108.3°109.5°
C09C08H11108.4°109.5°
C08C07C06109.9°109.5°
C08C07H8109.4°109.4°
C08C07H9109.4°109.5°
C07C08H10108.4°109.4°
C07C08H11108.4°109.4°
C07C06C05109.3°109.5°
C07C06H6109.5°109.4°
C07C06H7109.5°109.5°
C06C07H8109.4°109.5°
C06C07H9109.4°109.5°
C06C05B02110.3°109.5°
C06C05H4109.3°109.5°
C06C05H5109.3°109.4°
C05C06H6109.5°109.5°
C05C06H7109.5°109.5°
C05B02O04112.2°109.5°
C05B02O01108.6°109.5°
C05B02O03112.1°109.5°
B02C05H4109.3°109.5°
B02C05H5109.3°109.5°
O04B02O01106.1°109.4°
O04B02O03109.3°109.5°
B02O04H3109.5°114.0°
O01B02O03108.3°109.5°
B02O01H1109.5°114.1°
B02O03H2109.5°114.0°
H4C05H5109.4°109.5°
H6C06H7109.5°109.5°
H8C07H9109.5°109.4°
H10C08H11109.5°109.4°
H12N10H13109.4°111.1°
H16C12H17109.5°109.5°
H18C13H19109.5°109.5°
H21C15H22109.5°109.5°
H26C24H27109.5°109.4°
H28C25H29109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CL2C21C19CL10.1°0.1°
CL2C21C19C23179.7°179.8°
CL2C21C19C18179.9°180.0°
CL2C21C23C16179.8°179.7°
CL2C21C23H250.2°0.3°
CL1C19C21C18179.8°179.9°
CL1C19C21C23179.8°179.7°
CL1C19C18C17179.9°180.0°
CL1C19C18H240.1°0.1°
C19C21C23C160.6°0.5°
C21C19C18C170.3°0.0°
C21C19C18H24179.7°180.0°
C19C21C23H25179.4°180.0°
C23C21C19C180.4°0.2°
C21C23C16H25180.0°179.4°
C21C23C16C170.6°0.6°
C21C23C16C15179.7°179.8°
C19C18C17H24180.0°179.9°
C19C18C17C160.3°0.0°
C19C18C17H23179.7°180.0°
C23C16C17C180.5°0.3°
C23C16C17C15179.7°179.6°
C23C16C15N14108.7°90.3°
C23C16C15H2111.4°149.7°
C23C16C15H22131.2°29.6°
C23C16C17H23179.5°179.7°
C18C17C16H23180.0°180.0°
C18C17C16C15179.8°180.0°
C17C16C15N1471.6°90.1°
C17C16C15H21168.3°29.9°
C17C16C15H2248.5°150.0°
C16C17C18H24179.7°179.9°
C17C16C23H25179.4°180.0°
C16C15N14H21120.1°120.0°
C16C15N14H22120.2°119.9°
C16C15N14C1354.2°170.0°
C16C15N14C24179.1°65.8°
C16C15H21H22119.6°120.0°
C15C16C17H230.2°0.1°
C15C16C23H250.3°0.4°
C15N14C13C24126.5°124.0°
C15N14C13C12172.7°174.2°
C15N14C24C25176.7°174.2°
C15N14C13H1852.5°65.8°
C15N14C13H1967.1°54.2°
N14C15H21H22119.6°120.0°
C15N14C24H2663.2°65.8°
C15N14C24H2756.6°54.2°
N14C13C12H18120.2°120.1°
N14C13C12H19120.2°119.9°
N14C13C12C1157.4°59.2°
C13N14C24C2558.1°61.8°
N14C13C12H1662.7°179.1°
N14C13C12H17177.5°60.8°
N14C13H18H19119.4°120.0°
C13N14C15H2165.9°70.0°
C13N14C15H22174.4°50.1°
C13N14C24H2661.9°58.2°
C13N14C24H27178.2°178.2°
C12C13N14C2460.7°61.8°
C13C12C11H16120.1°119.9°
C13C12C11H17120.1°120.0°
C13C12C11C2552.8°57.7°
C13C12C11C09175.7°177.6°
C13C12C11H1567.2°62.3°
C13C12H16H17119.7°120.2°
C12C13H18H19119.3°120.0°
N14C24C25H26120.1°120.1°
N14C24C25H27120.1°120.0°
N14C24C25C1153.4°59.2°
C24N14C13H18179.1°58.3°
C24N14C13H1959.5°178.3°
C24N14C15H2158.9°54.2°
C24N14C15H2260.8°174.2°
N14C24H26H27119.7°120.0°
N14C24C25H28173.7°60.7°
N14C24C25H2967.0°179.1°
C12C11C25C2451.8°57.7°
C12C11C25C09122.2°119.9°
C12C11C25H15120.1°120.0°
C12C11C09H15117.5°120.2°
C12C11C09C2654.4°62.7°
C12C11C09N1066.1°57.3°
C12C11C09C08173.6°177.2°
C11C12H16H17119.7°120.1°
C11C12C13H18177.6°60.8°
C11C12C13H1962.8°179.2°
C12C11C25H28172.2°62.3°
C12C11C25H2968.5°177.6°
C24C25C11H28120.4°119.9°
C24C25C11H29120.4°119.9°
C24C25C11C09174.1°177.6°
C24C25C11H1568.2°62.3°
C25C24H26H27119.8°119.9°
C24C25H28H29118.8°120.1°
O27C26C09C1158.6°26.8°
O27C26O28C09179.6°180.0°
O27C26C09N10179.5°146.8°
O27C26C09C0858.2°93.2°
O27C26O28H300.0°0.0°
C25C11C09H15118.0°120.2°
C25C11C09C26178.9°177.6°
C25C11C09N1058.4°62.4°
C25C11C09C0861.9°57.6°
C25C11C12H1667.3°177.6°
C25C11C12H17172.9°62.3°
C11C25C24H2666.7°60.9°
C11C25C24H27173.4°179.2°
C11C25H28H29118.8°120.1°
C11C09C26O28121.0°153.2°
C11C09C26N10121.8°120.0°
C11C09C26C08116.8°120.0°
C11C09N10C08117.3°120.0°
C11C09C08C07175.5°180.0°
C11C09C08H1054.9°60.0°
C11C09C08H1163.8°60.0°
C11C09N10H12180.0°60.0°
C11C09N10H1360.0°64.0°
C09C11C12H1655.7°62.5°
C09C11C12H1764.1°57.6°
C09C11C25H2865.6°57.6°
C09C11C25H2953.7°62.5°
O28C26C09N100.9°33.2°
O28C26C09C08122.2°86.8°
C26C09N10C08120.7°120.0°
C26C09C08C0755.5°60.0°
C26C09C08H1065.1°180.0°
C26C09C08H11176.2°60.0°
C26C09N10H1258.0°180.0°
C26C09N10H13177.9°56.0°
C26C09C11H1563.1°57.5°
C09C26O28H30179.6°180.0°
N10C09C08C0764.3°60.0°
N10C09C08H10175.0°60.0°
N10C09C08H1156.4°180.0°
C09N10H12H13120.0°124.0°
N10C09C11H15176.4°177.4°
C09C08C07H10120.6°120.1°
C09C08C07H11120.7°120.0°
C09C08C07C06171.1°180.0°
C09C08C07H868.8°60.0°
C09C08C07H951.0°60.0°
C09C08H10H11118.0°120.1°
C08C09N10H1262.7°59.9°
C08C09N10H1357.2°176.0°
C08C09C11H1556.1°62.6°
C08C07C06H8120.1°120.0°
C08C07C06H9120.1°120.1°
C08C07C06C05169.8°180.0°
C08C07C06H649.9°60.0°
C08C07C06H770.2°60.0°
C08C07H8H9119.8°120.0°
C07C08H10H11118.0°119.9°
C07C06C05H6120.0°120.0°
C07C06C05H7120.0°120.0°
C07C06C05B02141.4°180.0°
C07C06C05H421.2°60.0°
C07C06C05H598.5°60.0°
C07C06H6H7120.1°120.0°
C06C07H8H9119.8°120.0°
C06C07C08H1050.5°60.0°
C06C07C08H1168.2°59.9°
C06C05B02H4120.1°120.0°
C06C05B02H5120.1°120.0°
C06C05B02O0454.4°60.0°
C06C05B02O01171.3°60.0°
C06C05B02O0369.1°180.0°
C06C05H4H5119.6°120.0°
C05C06H6H7120.1°120.0°
C05C06C07H870.1°60.0°
C05C06C07H949.7°60.0°
C05B02O04O01118.4°120.0°
C05B02O04O03125.0°120.0°
C05B02O01O03122.0°120.0°
C05B02O01H1180.0°59.9°
C05B02O03H2180.0°59.9°
C05B02O04H3180.0°180.0°
B02C05H4H5119.6°120.0°
B02C05C06H698.7°60.0°
B02C05C06H721.4°60.0°
O04B02O01O03117.2°120.0°
O04B02O01H159.2°60.0°
O04B02O03H254.9°60.1°
O04B02C05H4174.5°180.0°
O04B02C05H565.8°60.0°
O01B02O03H260.2°179.9°
O01B02O04H361.5°60.1°
O01B02C05H468.6°60.0°
O01B02C05H551.2°179.9°
O03B02O01H158.0°180.0°
O03B02O04H355.0°59.9°
O03B02C05H451.1°60.0°
O03B02C05H5170.8°60.0°
H4C05C06H6141.2°180.0°
H4C05C06H798.7°60.0°
H5C05C06H621.5°60.0°
H5C05C06H7141.5°180.0°
H6C06C07H8169.9°180.0°
H6C06C07H970.2°60.1°
H7C06C07H849.9°60.0°
H7C06C07H9169.7°180.0°
H8C07C08H10170.5°180.0°
H8C07C08H1151.9°60.1°
H9C07C08H1069.6°60.1°
H9C07C08H11171.7°180.0°
H15C11C12H16172.7°57.6°
H15C11C12H1752.9°177.7°
H15C11C25H2852.1°177.8°
H15C11C25H29171.4°57.6°
H16C12C13H1857.5°59.1°
H16C12C13H19177.1°61.0°
H17C12C13H1862.3°179.2°
H17C12C13H1957.3°59.2°
H23C17C18H240.3°0.1°
H26C24C25H2853.7°179.2°
H26C24C25H29172.9°59.1°
H27C24C25H2866.2°59.3°
H27C24C25H2953.1°60.8°

224931

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