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A1EQF

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C2sing1.51Å1.51Å
C1O1doub1.21Å1.21Å
C1N5sing1.34Å1.42Å
C2C3sing1.54Å1.52Å
C3C4sing1.51Å1.52Å
C4O4doub1.21Å1.21Å
C4N5sing1.34Å1.41Å
C7C6sing1.53Å1.53Å
C7N8sing1.47Å1.45Å
MNOY1sing1.80Å2.27Å
MNOY3sing1.80Å2.23Å
MNOY2sing1.80Å2.22Å
MNOY4sing1.80Å2.26Å
C6N5sing1.47Å1.46Å
N8CY5sing1.47Å1.51Å
CY5OY1sing1.42Å1.31Å
CY5CY1sing1.52Å1.60Å
CY1NYAsing1.43Å1.47Å
NYACYAsing1.42Å1.48Å
NYACY4sing1.43Å1.48Å
CYACYBsing1.52Å1.52Å
CYBNYBsing1.43Å1.48Å
NYBCY3sing1.44Å1.47Å
NYBCY2sing1.44Å1.47Å
CY3CY7sing1.52Å1.53Å
CY7OY7doub1.21Å1.28Å
CY7OY3sing1.36Å1.24Å
CY2CY6sing1.50Å1.52Å
CY6OY6doub1.21Å1.25Å
CY6OY2sing1.33Å1.26Å
CY4CY8sing1.52Å1.52Å
CY8OY8doub1.21Å1.28Å
CY8OY4sing1.36Å1.25Å
C2H1sing1.09Å1.10Å
C2H2sing1.09Å1.10Å
C3H32sing1.09Å1.10Å
C3H31sing1.09Å1.10Å
C7H71sing1.09Å1.10Å
C7H72sing1.09Å1.10Å
C6H62sing1.09Å1.10Å
C6H61sing1.09Å1.10Å
N8H3sing1.01Å1.00Å
CY5H5sing1.09Å1.10Å
CY1HY12sing1.09Å1.10Å
CY1HY11sing1.09Å1.10Å
CYAHYA2sing1.09Å1.10Å
CYAHYA1sing1.09Å1.10Å
CYBHYB2sing1.09Å1.10Å
CYBHYB1sing1.09Å1.10Å
CY3HY31sing1.09Å1.10Å
CY3HY32sing1.09Å1.10Å
CY2HY21sing1.09Å1.10Å
CY2HY22sing1.09Å1.10Å
CY4HY41sing1.09Å1.10Å
CY4HY42sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2C1O1127.6°125.4°
C2C1N5107.4°109.2°
C1C2C3106.0°103.5°
C1C2H1110.3°110.6°
C1C2H2110.3°110.5°
O1C1N5124.9°125.4°
C1N5C4113.1°114.5°
C1N5C6123.7°122.8°
C2C3C4106.2°103.6°
C3C2H1110.3°110.6°
C3C2H2110.4°110.6°
C2C3H32110.3°110.6°
C2C3H31110.3°110.6°
C3C4O4127.5°125.4°
C3C4N5107.2°109.2°
C4C3H32110.3°110.6°
C4C3H31110.3°110.6°
O4C4N5125.3°125.4°
C4N5C6123.2°122.7°
C6C7N8110.3°109.5°
C7C6N5116.2°109.5°
C6C7H71109.3°109.5°
C6C7H72109.2°109.5°
C7C6H62107.7°109.5°
C7C6H61107.7°109.5°
C7N8CY5119.1°111.0°
N8C7H71109.3°109.5°
N8C7H72109.3°109.5°
C7N8H3107.0°111.0°
OY1MNOY379.6°85.5°
OY1MNOY2167.3°156.4°
OY1MNOY498.1°76.8°
MNOY1CY5112.6°116.1°
OY3MNOY2102.9°91.9°
OY3MNOY4154.9°128.5°
MNOY3CY7115.5°114.4°
OY2MNOY484.9°86.7°
MNOY2CY6119.2°119.6°
MNOY4CY8113.7°113.4°
N5C6H62107.8°109.4°
N5C6H61107.8°109.5°
N8CY5OY1105.9°108.4°
N8CY5CY1104.3°108.4°
CY5N8H3107.0°111.0°
N8CY5H5111.3°108.4°
OY1CY5CY1109.9°114.8°
OY1CY5H5114.8°108.4°
CY5CY1NYA100.0°112.9°
CY1CY5H5110.1°108.3°
CY5CY1HY12111.8°108.8°
CY5CY1HY11111.8°108.8°
CY1NYACYA109.5°121.5°
CY1NYACY4110.6°112.6°
NYACY1HY12111.8°108.8°
NYACY1HY11111.8°108.7°
CYANYACY4114.1°124.2°
NYACYACYB112.0°114.7°
NYACYAHYA2108.8°108.4°
NYACYAHYA1108.8°108.4°
NYACY4CY8108.6°99.0°
NYACY4HY41109.7°111.5°
NYACY4HY42109.7°111.5°
CYACYBNYB111.6°113.1°
CYBCYAHYA2108.8°108.4°
CYBCYAHYA1108.8°108.5°
CYACYBHYB2109.0°108.8°
CYACYBHYB1108.9°108.8°
CYBNYBCY3113.8°121.3°
CYBNYBCY2110.2°119.2°
NYBCYBHYB2108.9°108.7°
NYBCYBHYB1108.9°108.7°
CY3NYBCY2111.7°111.5°
NYBCY3CY7108.5°110.3°
NYBCY3HY31109.7°109.3°
NYBCY3HY32109.7°109.3°
NYBCY2CY6112.3°109.0°
NYBCY2HY21108.8°109.5°
NYBCY2HY22108.8°109.5°
CY3CY7OY7116.3°121.9°
CY3CY7OY3120.3°116.2°
CY7CY3HY31109.7°109.3°
CY7CY3HY32109.7°109.4°
OY7CY7OY3123.4°121.9°
CY2CY6OY6116.9°119.1°
CY2CY6OY2117.6°121.8°
CY6CY2HY21108.8°109.6°
CY6CY2HY22108.8°109.6°
OY6CY6OY2125.5°119.1°
CY4CY8OY8115.6°122.2°
CY4CY8OY4120.2°115.7°
CY8CY4HY41109.7°111.5°
CY8CY4HY42109.7°111.5°
OY8CY8OY4124.2°122.1°
H1C2H2109.4°110.7°
H32C3H31109.5°110.7°
H71C7H72109.5°109.5°
H62C6H61109.5°109.5°
HY12CY1HY11109.4°108.7°
HYA2CYAHYA1109.5°108.2°
HYB2CYBHYB1109.5°108.6°
HY31CY3HY32109.4°109.2°
HY21CY2HY22109.4°109.6°
HY41CY4HY42109.5°111.3°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C2C1O1N5178.9°179.6°
C1C2C3H1119.5°118.5°
C1C2C3H2119.4°118.4°
C1C2C3C44.0°0.0°
C2C1N5C43.2°0.5°
C2C1N5C6178.4°180.0°
C1C2H1H2121.6°122.9°
C1C2C3H32115.5°118.6°
C1C2C3H31123.5°118.5°
O1C1C2C3174.6°179.9°
O1C1N5C4175.9°179.9°
O1C1N5C62.5°0.3°
O1C1C2H155.2°61.4°
O1C1C2H265.9°61.6°
N5C1C2C34.4°0.3°
C1N5C4C30.6°0.5°
C1N5C4O4179.5°179.8°
C1N5C4C6178.4°179.5°
C1N5C6C7106.6°90.0°
N5C1C2H1123.9°118.2°
N5C1C2H2115.1°118.8°
C1N5C6H62132.5°30.0°
C1N5C6H6114.4°150.0°
C2C3C4H32119.5°118.5°
C2C3C4H31119.5°118.5°
C2C3C4O4177.7°180.0°
C2C3C4N52.2°0.2°
C3C2H1H2121.6°123.0°
C2C3H32H31121.5°122.9°
C3C4O4N5179.9°179.7°
C3C4N5C6179.0°180.0°
C4C3C2H1123.4°118.5°
C4C3C2H2115.5°118.5°
C4C3H32H31121.5°123.0°
O4C4N5C61.1°0.2°
O4C4C3H3262.8°61.5°
O4C4C3H3158.2°61.5°
C4N5C6C775.2°90.5°
N5C4C3H32117.3°118.3°
N5C4C3H31121.6°118.7°
C4N5C6H6245.7°149.5°
C4N5C6H61163.8°29.5°
C6C7N8H71120.1°120.0°
C6C7N8H72120.1°120.0°
C7C6N5H62121.0°120.0°
C7C6N5H61121.0°120.0°
C6C7N8CY5166.8°180.0°
C6C7H71H72119.6°120.0°
C7C6H62H61116.9°120.0°
C6C7N8H371.8°56.1°
N8C7C6N5176.4°180.0°
C7N8CY5H3121.4°123.9°
C7N8CY5OY148.9°100.0°
C7N8CY5CY1164.8°134.7°
N8C7H71H72119.7°120.0°
N8C7C6H6255.4°60.0°
N8C7C6H6162.6°60.0°
C7N8CY5H576.5°17.4°
OY1MNOY3OY2167.3°156.5°
OY1MNOY3OY486.9°69.2°
OY1MNOY2OY4104.2°45.4°
MNOY1CY5N8157.1°143.5°
MNOY1CY5CY145.1°22.2°
OY1MNOY3CY768.3°100.1°
OY1MNOY2CY664.8°151.9°
OY1MNOY4CY8102.9°118.9°
MNOY1CY5H579.6°99.1°
OY3MNOY2OY4155.8°128.4°
OY3MNOY1CY5128.1°152.4°
MNOY3CY7CY326.3°1.2°
MNOY3CY7OY7152.2°178.7°
OY3MNOY2CY635.2°68.9°
OY3MNOY4CY8174.3°167.9°
OY2MNOY1CY525.5°123.3°
OY2MNOY3CY799.0°103.5°
MNOY2CY6CY217.9°2.3°
MNOY2CY6OY6160.1°177.7°
OY2MNOY4CY864.7°78.2°
OY4MNOY1CY577.3°76.4°
OY4MNOY3CY7155.2°169.3°
OY4MNOY2CY6169.0°162.7°
MNOY4CY8CY422.3°2.5°
MNOY4CY8OY8158.0°177.5°
N5C6C7H7156.3°60.0°
N5C6C7H7263.5°60.0°
N5C6H62H61117.0°120.0°
N8CY5OY1CY1112.1°121.3°
N8CY5OY1H5123.2°117.4°
N8CY5CY1H5119.5°117.4°
N8CY5CY1NYA179.3°166.3°
CY5N8C7H7146.7°60.0°
CY5N8C7H7273.1°60.0°
N8CY5CY1HY1262.3°45.5°
N8CY5CY1HY1160.8°72.9°
OY1CY5CY1H5127.4°121.3°
OY1CY5CY1NYA67.6°45.0°
OY1CY5N8H372.5°23.9°
OY1CY5CY1HY1250.8°75.9°
OY1CY5CY1HY11173.9°165.8°
CY5CY1NYAHY12118.5°120.9°
CY5CY1NYAHY11118.5°120.9°
CY5CY1NYACYA66.4°66.4°
CY5CY1NYACY4167.1°127.9°
CY1CY5N8H343.5°101.3°
CY5CY1HY12HY11124.4°118.4°
CY1NYACYACY4124.5°164.0°
CY1NYACYACYB156.0°154.4°
CY1NYACY4CY873.5°35.1°
NYACY1CY5H559.8°76.3°
NYACY1HY12HY11124.4°118.3°
CY1NYACYAHYA283.7°84.3°
CY1NYACYAHYA135.6°33.0°
CY1NYACY4HY4146.3°82.3°
CY1NYACY4HY42166.6°152.6°
NYACYACYBHYA2120.4°121.3°
NYACYACYBHYA1120.4°121.4°
NYACYACYBNYB54.7°67.8°
CYANYACY4CY8162.5°159.6°
CYANYACY1HY12175.2°172.7°
CYANYACY1HY1152.1°54.5°
NYACYAHYA2HYA1118.9°117.4°
NYACYACYBHYB265.6°53.1°
NYACYACYBHYB1175.0°171.2°
CYANYACY4HY4177.6°83.0°
CYANYACY4HY4242.7°42.1°
CY4NYACYACYB79.5°41.6°
NYACY4CY8HY41119.9°117.5°
NYACY4CY8HY42119.9°117.5°
NYACY4CY8OY8164.5°127.8°
NYACY4CY8OY415.2°52.3°
CY4NYACY1HY1248.6°7.0°
CY4NYACY1HY1174.4°111.3°
CY4NYACYAHYA240.8°79.8°
CY4NYACYAHYA1160.1°163.0°
NYACY4HY41HY42120.4°125.2°
CYACYBNYBHYB2120.3°120.9°
CYACYBNYBHYB1120.3°121.0°
CYACYBNYBCY377.3°64.3°
CYACYBNYBCY2156.4°149.6°
CYBCYAHYA2HYA1118.8°117.5°
CYACYBHYB2HYB1119.0°118.2°
CYBNYBCY3CY2125.6°148.4°
CYBNYBCY3CY7156.2°154.4°
CYBNYBCY2CY684.4°90.6°
NYBCYBCYAHYA2175.1°170.9°
NYBCYBCYAHYA165.7°53.5°
NYBCYBHYB2HYB1119.0°118.2°
CYBNYBCY3HY3183.9°85.4°
CYBNYBCY3HY3236.4°34.1°
CYBNYBCY2HY2136.1°29.4°
CYBNYBCY2HY22155.2°149.6°
NYBCY3CY7HY31119.9°120.2°
NYBCY3CY7HY32119.9°120.3°
NYBCY3CY7OY7171.0°139.1°
NYBCY3CY7OY310.5°40.9°
CY3NYBCY2CY6148.0°120.3°
CY3NYBCYBHYB2162.4°174.7°
CY3NYBCYBHYB143.0°56.6°
NYBCY3HY31HY32120.4°119.6°
CY3NYBCY2HY2191.5°119.8°
CY3NYBCY2HY2227.6°0.4°
CY2NYBCY3CY778.2°57.2°
NYBCY2CY6HY21120.4°119.9°
NYBCY2CY6HY22120.4°119.8°
NYBCY2CY6OY6168.3°161.5°
NYBCY2CY6OY213.6°18.5°
CY2NYBCYBHYB236.0°28.6°
CY2NYBCYBHYB183.3°89.5°
CY2NYBCY3HY3141.7°63.0°
CY2NYBCY3HY32162.0°177.5°
NYBCY2HY21HY22118.7°120.2°
CY3CY7OY7OY3178.5°179.9°
CY7CY3HY31HY32120.4°119.6°
OY7CY7CY3HY3151.1°18.9°
OY7CY7CY3HY3269.2°100.6°
OY3CY7CY3HY31130.3°161.2°
OY3CY7CY3HY32109.4°79.3°
CY2CY6OY6OY2178.0°179.9°
CY6CY2HY21HY22118.7°120.3°
OY6CY6CY2HY2147.8°41.6°
OY6CY6CY2HY2271.3°78.7°
OY2CY6CY2HY21134.0°138.4°
OY2CY6CY2HY22106.9°101.3°
CY4CY8OY8OY4179.7°180.0°
CY8CY4HY41HY42120.4°125.2°
OY8CY8CY4HY4144.6°10.3°
OY8CY8CY4HY4275.6°114.8°
OY4CY8CY4HY41135.1°169.7°
OY4CY8CY4HY42104.7°65.2°
H1C2C3H323.9°0.1°
H1C2C3H31117.1°123.0°
H2C2C3H32125.0°123.0°
H2C2C3H314.0°0.0°
H71C7C6H6264.7°60.0°
H71C7C6H61177.3°180.0°
H71C7N8H3168.1°176.1°
H72C7C6H62175.6°180.0°
H72C7C6H6157.5°60.0°
H72C7N8H348.3°63.9°
H3N8CY5H5162.1°141.4°
H5CY5CY1HY12178.2°162.8°
H5CY5CY1HY1158.7°44.5°
HYA2CYACYBHYB254.8°68.2°
HYA2CYACYBHYB164.6°49.9°
HYA1CYACYBHYB2174.0°174.5°
HYA1CYACYBHYB154.6°67.4°

247947

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