96O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | O6 | sing | 1.43Å | 1.39Å | |
C6 | C5 | sing | 1.53Å | 1.47Å | |
O4 | C4 | sing | 1.43Å | 1.44Å | |
C5 | C4 | sing | 1.53Å | 1.54Å | |
C5 | O5 | sing | 1.43Å | 1.51Å | |
C4 | C3 | sing | 1.53Å | 1.47Å | |
N03 | N04 | doub | 1.29Å | 1.37Å | Aromatic |
N03 | N02 | sing | 1.29Å | 1.36Å | Aromatic |
N04 | C05 | sing | 1.34Å | 1.33Å | Aromatic |
O5 | C1 | sing | 1.43Å | 1.48Å | |
N02 | C01 | sing | 1.47Å | 1.46Å | |
N02 | C19 | sing | 1.35Å | 1.33Å | Aromatic |
C3 | O3 | sing | 1.43Å | 1.45Å | |
C3 | C2 | sing | 1.53Å | 1.50Å | |
O1 | C1 | sing | 1.43Å | 1.39Å | |
O1 | C06 | sing | 1.43Å | 1.39Å | |
C05 | C19 | doub | 1.35Å | 1.40Å | Aromatic |
C05 | C06 | sing | 1.51Å | 1.53Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H3A | sing | 1.09Å | 1.10Å | |
C01 | H4A | sing | 1.09Å | 1.10Å | |
C01 | H5A | sing | 1.09Å | 1.10Å | |
C06 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C19 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O6 | C6 | C5 | 108.3° | 109.5° |
O6 | C6 | H61 | 109.8° | 109.5° |
O6 | C6 | H62 | 109.8° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
C6 | C5 | C4 | 109.3° | 109.5° |
C6 | C5 | O5 | 109.6° | 109.5° |
C6 | C5 | H5 | 108.4° | 109.5° |
C5 | C6 | H61 | 109.8° | 109.5° |
C5 | C6 | H62 | 109.8° | 109.5° |
O4 | C4 | C5 | 107.8° | 109.6° |
O4 | C4 | C3 | 106.6° | 109.5° |
O4 | C4 | H4 | 110.6° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C4 | C5 | O5 | 113.9° | 109.4° |
C5 | C4 | C3 | 112.6° | 109.2° |
C5 | C4 | H4 | 109.1° | 109.5° |
C4 | C5 | H5 | 107.5° | 109.5° |
C5 | O5 | C1 | 110.1° | 114.1° |
O5 | C5 | H5 | 108.0° | 109.5° |
C4 | C3 | O3 | 108.4° | 109.5° |
C4 | C3 | C2 | 115.4° | 109.1° |
C3 | C4 | H4 | 110.0° | 109.5° |
C4 | C3 | H3 | 108.2° | 109.5° |
N04 | N03 | N02 | 108.4° | 110.1° |
N03 | N04 | C05 | 107.9° | 108.9° |
N03 | N02 | C01 | 126.9° | 125.8° |
N03 | N02 | C19 | 107.4° | 108.3° |
N04 | C05 | C19 | 107.6° | 106.4° |
N04 | C05 | C06 | 125.9° | 126.8° |
O5 | C1 | O1 | 109.5° | 109.5° |
O5 | C1 | C2 | 110.5° | 109.5° |
O5 | C1 | H1 | 109.4° | 109.4° |
C01 | N02 | C19 | 125.6° | 125.9° |
N02 | C01 | H3A | 109.5° | 109.5° |
N02 | C01 | H4A | 109.5° | 109.5° |
N02 | C01 | H5A | 109.5° | 109.5° |
N02 | C19 | C05 | 108.6° | 106.2° |
N02 | C19 | H17 | 125.7° | 126.9° |
O3 | C3 | C2 | 108.5° | 109.5° |
O3 | C3 | H3 | 108.5° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C3 | C2 | C1 | 111.8° | 109.2° |
C3 | C2 | O2 | 109.3° | 109.5° |
C3 | C2 | H2 | 108.3° | 109.6° |
C2 | C3 | H3 | 107.8° | 109.6° |
C1 | O1 | C06 | 119.6° | 114.0° |
O1 | C1 | C2 | 108.2° | 109.5° |
O1 | C1 | H1 | 110.7° | 109.5° |
O1 | C06 | C05 | 106.7° | 109.5° |
O1 | C06 | H6 | 110.1° | 109.5° |
O1 | C06 | H7 | 110.2° | 109.5° |
C19 | C05 | C06 | 126.5° | 126.8° |
C05 | C19 | H17 | 125.7° | 126.9° |
C05 | C06 | H6 | 110.2° | 109.5° |
C05 | C06 | H7 | 110.2° | 109.5° |
C1 | C2 | O2 | 110.2° | 109.6° |
C2 | C1 | H1 | 108.6° | 109.5° |
C1 | C2 | H2 | 107.8° | 109.5° |
O2 | C2 | H2 | 109.4° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
H3A | C01 | H4A | 109.5° | 109.5° |
H3A | C01 | H5A | 109.5° | 109.5° |
H4A | C01 | H5A | 109.5° | 109.5° |
H6 | C06 | H7 | 109.5° | 109.5° |
H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O6 | C6 | C5 | H61 | 119.8° | 120.0° |
O6 | C6 | C5 | H62 | 119.8° | 120.0° |
O6 | C6 | C5 | C4 | 87.7° | 175.0° |
O6 | C6 | C5 | O5 | 37.8° | 65.0° |
O6 | C6 | C5 | H5 | 155.4° | 55.0° |
O6 | C6 | H61 | H62 | 120.6° | 120.0° |
C6 | C5 | C4 | O4 | 73.1° | 62.5° |
C6 | C5 | C4 | O5 | 122.9° | 120.0° |
C6 | C5 | C4 | H5 | 117.5° | 120.0° |
C6 | C5 | O5 | H5 | 117.9° | 120.0° |
C6 | C5 | C4 | C3 | 169.5° | 177.6° |
C6 | C5 | O5 | C1 | 177.5° | 178.9° |
C6 | C5 | C4 | H4 | 47.0° | 57.7° |
C5 | C6 | H61 | H62 | 120.5° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O4 | C4 | C5 | C3 | 117.3° | 119.9° |
O4 | C4 | C5 | H4 | 120.2° | 120.2° |
O4 | C4 | C5 | O5 | 163.9° | 177.5° |
O4 | C4 | C3 | H4 | 120.0° | 120.1° |
O4 | C4 | C3 | O3 | 76.3° | 63.2° |
O4 | C4 | C3 | C2 | 161.8° | 176.9° |
O4 | C4 | C5 | H5 | 44.3° | 57.5° |
O4 | C4 | C3 | H3 | 41.1° | 57.0° |
C4 | C5 | O5 | H5 | 119.3° | 120.0° |
C5 | C4 | C3 | H4 | 122.0° | 119.9° |
C4 | C5 | O5 | C1 | 54.7° | 61.1° |
C5 | C4 | C3 | O3 | 165.6° | 176.8° |
C5 | C4 | C3 | C2 | 43.8° | 57.0° |
C5 | C4 | C3 | H3 | 76.9° | 63.0° |
C5 | C4 | O4 | HO4 | 180.0° | 179.8° |
C4 | C5 | C6 | H61 | 32.1° | 55.0° |
C4 | C5 | C6 | H62 | 152.4° | 65.0° |
O5 | C5 | C4 | C3 | 46.6° | 57.6° |
C5 | O5 | C1 | O1 | 60.3° | 58.9° |
C5 | O5 | C1 | C2 | 58.7° | 61.1° |
O5 | C5 | C4 | H4 | 75.9° | 62.3° |
C5 | O5 | C1 | H1 | 178.2° | 178.9° |
O5 | C5 | C6 | H61 | 157.6° | 174.9° |
O5 | C5 | C6 | H62 | 82.1° | 54.9° |
C4 | C3 | O3 | C2 | 126.0° | 119.6° |
C4 | C3 | O3 | H3 | 117.2° | 120.2° |
C4 | C3 | C2 | H3 | 121.0° | 119.9° |
C4 | C3 | C2 | C1 | 49.0° | 57.0° |
C4 | C3 | C2 | O2 | 73.3° | 62.9° |
C3 | C4 | C5 | H5 | 73.0° | 62.4° |
C4 | C3 | C2 | H2 | 167.6° | 176.9° |
C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
C3 | C4 | O4 | HO4 | 58.8° | 60.1° |
N04 | N03 | N02 | C01 | 179.3° | 180.0° |
N04 | N03 | N02 | C19 | 0.1° | 0.3° |
N03 | N04 | C05 | C19 | 0.5° | 0.2° |
N03 | N04 | C05 | C06 | 179.8° | 180.0° |
N02 | N03 | N04 | C05 | 0.4° | 0.0° |
N03 | N02 | C01 | C19 | 179.4° | 179.6° |
N03 | N02 | C19 | C05 | 0.2° | 0.4° |
N03 | N02 | C01 | H3A | 0.0° | 89.7° |
N03 | N02 | C01 | H4A | 120.0° | 30.4° |
N03 | N02 | C01 | H5A | 120.0° | 150.4° |
N03 | N02 | C19 | H17 | 179.8° | 179.7° |
N04 | C05 | C19 | N02 | 0.4° | 0.4° |
N04 | C05 | C06 | O1 | 57.6° | 180.0° |
N04 | C05 | C19 | C06 | 179.6° | 179.8° |
N04 | C05 | C06 | H6 | 61.9° | 60.0° |
N04 | C05 | C06 | H7 | 177.2° | 60.0° |
N04 | C05 | C19 | H17 | 179.6° | 179.8° |
O5 | C1 | C2 | C3 | 56.1° | 57.6° |
O5 | C1 | O1 | C2 | 120.5° | 120.0° |
O5 | C1 | O1 | H1 | 120.7° | 120.0° |
O5 | C1 | O1 | C06 | 131.3° | 70.0° |
O5 | C1 | C2 | H1 | 120.0° | 120.0° |
O5 | C1 | C2 | O2 | 65.6° | 62.3° |
C1 | O5 | C5 | H5 | 64.6° | 58.9° |
O5 | C1 | C2 | H2 | 175.1° | 177.6° |
C01 | N02 | C19 | C05 | 179.6° | 179.9° |
N02 | C01 | H3A | H4A | 120.0° | 120.0° |
N02 | C01 | H3A | H5A | 120.0° | 120.0° |
N02 | C01 | H4A | H5A | 120.0° | 120.0° |
C01 | N02 | C19 | H17 | 0.4° | 0.0° |
N02 | C19 | C05 | H17 | 180.0° | 179.9° |
N02 | C19 | C05 | C06 | 179.9° | 179.9° |
C19 | N02 | C01 | H3A | 179.3° | 89.9° |
C19 | N02 | C01 | H4A | 60.6° | 150.0° |
C19 | N02 | C01 | H5A | 59.3° | 30.0° |
O3 | C3 | C2 | H3 | 117.3° | 120.2° |
O3 | C3 | C2 | C1 | 170.8° | 176.8° |
O3 | C3 | C2 | O2 | 48.5° | 56.9° |
O3 | C3 | C4 | H4 | 43.6° | 56.9° |
O3 | C3 | C2 | H2 | 70.6° | 63.2° |
C3 | C2 | C1 | O1 | 63.7° | 62.4° |
C3 | C2 | C1 | O2 | 121.8° | 119.9° |
C3 | C2 | C1 | H2 | 118.9° | 120.0° |
C3 | C2 | O2 | H2 | 118.4° | 120.2° |
C2 | C3 | C4 | H4 | 78.2° | 62.9° |
C3 | C2 | C1 | H1 | 176.1° | 177.6° |
C3 | C2 | O2 | HO2 | 180.0° | 179.7° |
C2 | C3 | O3 | HO3 | 54.0° | 60.5° |
C1 | O1 | C06 | C05 | 179.4° | 180.0° |
O1 | C1 | C2 | H1 | 120.2° | 120.0° |
O1 | C1 | C2 | O2 | 174.6° | 177.7° |
C1 | O1 | C06 | H6 | 61.1° | 60.0° |
C1 | O1 | C06 | H7 | 59.8° | 60.0° |
O1 | C1 | C2 | H2 | 55.3° | 57.6° |
O1 | C06 | C05 | C19 | 122.0° | 0.3° |
O1 | C06 | C05 | H6 | 119.5° | 120.0° |
O1 | C06 | C05 | H7 | 119.6° | 120.0° |
C06 | O1 | C1 | C2 | 108.2° | 170.0° |
O1 | C06 | H6 | H7 | 121.3° | 120.0° |
C06 | O1 | C1 | H1 | 10.7° | 50.0° |
C19 | C05 | C06 | H6 | 118.5° | 120.2° |
C19 | C05 | C06 | H7 | 2.4° | 119.7° |
C05 | C06 | H6 | H7 | 121.3° | 120.0° |
C06 | C05 | C19 | H17 | 0.1° | 0.0° |
C1 | C2 | O2 | H2 | 118.4° | 120.2° |
C1 | C2 | O2 | HO2 | 56.8° | 60.0° |
C1 | C2 | C3 | H3 | 71.9° | 62.9° |
O2 | C2 | C1 | H1 | 54.3° | 57.7° |
O2 | C2 | C3 | H3 | 165.8° | 177.1° |
H4 | C4 | C5 | H5 | 164.5° | 177.7° |
H4 | C4 | C3 | H3 | 161.0° | 177.1° |
H4 | C4 | O4 | HO4 | 60.8° | 60.1° |
H5 | C5 | C6 | H61 | 84.9° | 65.1° |
H5 | C5 | C6 | H62 | 35.5° | 175.0° |
H3A | C01 | H4A | H5A | 120.0° | 120.0° |
H1 | C1 | C2 | H2 | 65.0° | 62.5° |
H2 | C2 | O2 | HO2 | 61.5° | 60.2° |
H2 | C2 | C3 | H3 | 46.7° | 57.0° |
H3 | C3 | O3 | HO3 | 62.8° | 59.8° |
H61 | C6 | O6 | HO6 | 60.2° | 60.0° |
H62 | C6 | O6 | HO6 | 60.2° | 60.0° |