CIA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C2 | C1 | sing | 1.37Å | 1.44Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C1 | C6 | doub | 1.40Å | 1.48Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.10Å | |
C6 | C7 | sing | 1.45Å | 1.42Å | Aromatic |
C6 | C5 | sing | 1.42Å | 1.48Å | Aromatic |
C7 | C8 | doub | 1.35Å | 1.44Å | Aromatic |
C7 | C10 | sing | 1.51Å | 1.57Å | |
C8 | N9 | sing | 1.37Å | 1.43Å | Aromatic |
C8 | C13 | sing | 1.51Å | 1.60Å | |
N9 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
N9 | HN9 | sing | 0.97Å | 1.02Å | |
C5 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C13 | N12 | sing | 1.48Å | 1.58Å | |
C13 | C22 | sing | 1.51Å | 1.63Å | |
C13 | H13 | sing | 1.09Å | 1.12Å | |
N12 | C17 | sing | 1.34Å | 1.42Å | |
N12 | C11 | sing | 1.46Å | 1.57Å | |
C17 | O20 | doub | 1.21Å | 1.25Å | |
C17 | C16 | sing | 1.49Å | 1.54Å | |
C16 | N15 | sing | 1.45Å | 1.51Å | |
C16 | H161 | sing | 1.09Å | 1.12Å | |
C16 | H162 | sing | 1.09Å | 1.11Å | |
N15 | C31 | sing | 1.33Å | 1.42Å | |
N15 | C18 | sing | 1.47Å | 1.48Å | |
C31 | O32 | doub | 1.21Å | 1.27Å | |
C31 | C11 | sing | 1.49Å | 1.61Å | |
C11 | C10 | sing | 1.54Å | 1.57Å | |
C11 | H11 | sing | 1.09Å | 1.12Å | |
C10 | H101 | sing | 1.09Å | 1.11Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
C18 | H181 | sing | 1.09Å | 1.12Å | |
C18 | H182 | sing | 1.09Å | 1.11Å | |
C18 | H183 | sing | 1.09Å | 1.12Å | |
C22 | C27 | doub | 1.38Å | 1.45Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.49Å | Aromatic |
C27 | C26 | sing | 1.38Å | 1.44Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.10Å | |
C26 | C25 | doub | 1.39Å | 1.48Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.10Å | |
C25 | O30 | sing | 1.36Å | 1.36Å | |
C25 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
O30 | C29 | sing | 1.44Å | 1.46Å | |
C29 | O28 | sing | 1.44Å | 1.46Å | |
C29 | H291 | sing | 1.09Å | 1.12Å | |
C29 | H292 | sing | 1.09Å | 1.11Å | |
O28 | C24 | sing | 1.36Å | 1.35Å | |
C24 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
C23 | H23 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C3 | C4 | 120.6° | 122.3° |
C2 | C3 | H3 | 120.3° | 118.9° |
C3 | C2 | C1 | 121.7° | 122.1° |
C3 | C2 | H2 | 119.4° | 119.0° |
C4 | C3 | H3 | 119.1° | 118.9° |
C3 | C4 | C5 | 119.4° | 116.9° |
C3 | C4 | H4 | 118.9° | 121.5° |
C1 | C2 | H2 | 118.9° | 119.0° |
C2 | C1 | C6 | 118.9° | 116.9° |
C2 | C1 | H1 | 119.4° | 121.6° |
C6 | C1 | H1 | 121.7° | 121.6° |
C1 | C6 | C7 | 133.7° | 132.7° |
C1 | C6 | C5 | 119.1° | 121.3° |
C7 | C6 | C5 | 107.1° | 106.0° |
C6 | C7 | C8 | 104.9° | 107.0° |
C6 | C7 | C10 | 134.9° | 128.2° |
C6 | C5 | N9 | 110.6° | 107.3° |
C6 | C5 | C4 | 120.2° | 120.5° |
C8 | C7 | C10 | 120.3° | 124.8° |
C7 | C8 | N9 | 112.4° | 109.9° |
C7 | C8 | C13 | 121.9° | 123.5° |
C7 | C10 | C11 | 110.5° | 108.9° |
C7 | C10 | H101 | 111.8° | 109.6° |
C7 | C10 | H102 | 111.8° | 109.6° |
N9 | C8 | C13 | 125.7° | 126.6° |
C8 | N9 | C5 | 104.9° | 109.8° |
C8 | N9 | HN9 | 128.8° | 125.1° |
C8 | C13 | N12 | 113.8° | 107.3° |
C8 | C13 | C22 | 104.7° | 109.9° |
C8 | C13 | H13 | 111.8° | 109.9° |
C5 | N9 | HN9 | 126.2° | 125.1° |
N9 | C5 | C4 | 129.1° | 132.1° |
C5 | C4 | H4 | 121.7° | 121.5° |
N12 | C13 | C22 | 114.8° | 110.0° |
N12 | C13 | H13 | 101.1° | 109.9° |
C13 | N12 | C17 | 120.6° | 118.9° |
C13 | N12 | C11 | 118.6° | 117.9° |
C22 | C13 | H13 | 110.8° | 109.9° |
C13 | C22 | C27 | 119.8° | 119.9° |
C13 | C22 | C23 | 122.2° | 120.0° |
C17 | N12 | C11 | 120.7° | 123.2° |
N12 | C17 | O20 | 125.6° | 117.8° |
N12 | C17 | C16 | 119.8° | 124.4° |
N12 | C11 | C31 | 114.4° | 112.1° |
N12 | C11 | C10 | 114.0° | 109.2° |
N12 | C11 | H11 | 102.1° | 108.8° |
O20 | C17 | C16 | 114.6° | 117.8° |
C17 | C16 | N15 | 117.1° | 112.1° |
C17 | C16 | H161 | 109.4° | 109.0° |
C17 | C16 | H162 | 109.4° | 109.0° |
N15 | C16 | H161 | 109.5° | 108.9° |
N15 | C16 | H162 | 109.4° | 108.9° |
C16 | N15 | C31 | 122.6° | 123.8° |
C16 | N15 | C18 | 115.0° | 118.1° |
H161 | C16 | H162 | 100.7° | 108.9° |
C31 | N15 | C18 | 122.4° | 118.1° |
N15 | C31 | O32 | 122.1° | 117.9° |
N15 | C31 | C11 | 117.7° | 124.2° |
N15 | C18 | H181 | 110.2° | 109.4° |
N15 | C18 | H182 | 115.0° | 109.5° |
N15 | C18 | H183 | 110.2° | 109.4° |
O32 | C31 | C11 | 120.2° | 117.9° |
C31 | C11 | C10 | 108.2° | 109.8° |
C31 | C11 | H11 | 108.6° | 108.1° |
C10 | C11 | H11 | 109.2° | 108.8° |
C11 | C10 | H101 | 111.8° | 109.6° |
C11 | C10 | H102 | 111.8° | 109.6° |
H101 | C10 | H102 | 98.6° | 109.6° |
H181 | C18 | H182 | 110.2° | 109.6° |
H181 | C18 | H183 | 100.0° | 109.5° |
H182 | C18 | H183 | 110.2° | 109.5° |
C27 | C22 | C23 | 117.9° | 120.1° |
C22 | C27 | C26 | 120.7° | 120.2° |
C22 | C27 | H27 | 120.1° | 119.9° |
C22 | C23 | C24 | 121.2° | 120.1° |
C22 | C23 | H23 | 122.1° | 119.9° |
C26 | C27 | H27 | 119.2° | 119.9° |
C27 | C26 | C25 | 119.4° | 120.1° |
C27 | C26 | H26 | 118.9° | 120.0° |
C25 | C26 | H26 | 121.7° | 119.9° |
C26 | C25 | O30 | 128.7° | 131.6° |
C26 | C25 | C24 | 120.2° | 119.8° |
O30 | C25 | C24 | 111.0° | 108.6° |
C25 | O30 | C29 | 103.2° | 105.5° |
C25 | C24 | O28 | 111.5° | 108.7° |
C25 | C24 | C23 | 120.6° | 119.8° |
O30 | C29 | O28 | 110.9° | 103.7° |
O30 | C29 | H291 | 111.7° | 110.6° |
O30 | C29 | H292 | 111.7° | 110.6° |
O28 | C29 | H291 | 111.7° | 110.6° |
O28 | C29 | H292 | 111.7° | 110.5° |
C29 | O28 | C24 | 103.3° | 105.4° |
H291 | C29 | H292 | 98.7° | 110.6° |
O28 | C24 | C23 | 127.8° | 131.5° |
C24 | C23 | H23 | 116.7° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C3 | C2 | C1 | H2 | 180.0° | 180.0° |
C3 | C2 | C1 | C6 | 0.1° | 0.0° |
C3 | C2 | C1 | H1 | 179.9° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.0° |
C2 | C3 | C4 | H4 | 179.9° | 180.0° |
C4 | C3 | C2 | C1 | 0.2° | 0.1° |
C4 | C3 | C2 | H2 | 179.8° | 179.9° |
C3 | C4 | C5 | C6 | 0.1° | 0.1° |
C3 | C4 | C5 | N9 | 179.9° | 179.9° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
H3 | C3 | C2 | C1 | 179.8° | 180.0° |
H3 | C3 | C2 | H2 | 0.2° | 0.0° |
H3 | C3 | C4 | C5 | 179.9° | 180.0° |
H3 | C3 | C4 | H4 | 0.1° | 0.0° |
C2 | C1 | C6 | H1 | 180.0° | 179.9° |
C2 | C1 | C6 | C7 | 180.0° | 179.8° |
C2 | C1 | C6 | C5 | 0.1° | 0.1° |
H2 | C2 | C1 | C6 | 179.9° | 180.0° |
H2 | C2 | C1 | H1 | 0.1° | 0.1° |
C1 | C6 | C7 | C5 | 179.9° | 180.0° |
C1 | C6 | C7 | C8 | 179.7° | 179.9° |
C1 | C6 | C7 | C10 | 0.1° | 0.3° |
C1 | C6 | C5 | N9 | 179.8° | 179.9° |
C1 | C6 | C5 | C4 | 0.2° | 0.2° |
H1 | C1 | C6 | C7 | 0.0° | 0.1° |
H1 | C1 | C6 | C5 | 179.9° | 179.9° |
C6 | C7 | C8 | C10 | 179.9° | 179.8° |
C6 | C7 | C8 | N9 | 0.1° | 0.1° |
C6 | C7 | C8 | C13 | 179.5° | 179.7° |
C7 | C6 | C5 | N9 | 0.1° | 0.2° |
C7 | C6 | C5 | C4 | 179.9° | 179.8° |
C6 | C7 | C10 | C11 | 143.5° | 163.0° |
C6 | C7 | C10 | H101 | 18.2° | 43.2° |
C6 | C7 | C10 | H102 | 91.3° | 77.2° |
C5 | C6 | C7 | C8 | 0.1° | 0.2° |
C5 | C6 | C7 | C10 | 180.0° | 179.7° |
C6 | C5 | N9 | C8 | 0.0° | 0.1° |
C6 | C5 | N9 | C4 | 180.0° | 180.0° |
C6 | C5 | N9 | HN9 | 180.0° | 179.8° |
C6 | C5 | C4 | H4 | 179.9° | 179.9° |
C7 | C8 | N9 | C13 | 179.6° | 179.8° |
C7 | C8 | N9 | C5 | 0.1° | 0.0° |
C7 | C8 | N9 | HN9 | 179.9° | 180.0° |
C7 | C8 | C13 | N12 | 19.4° | 12.0° |
C7 | C8 | C13 | C22 | 106.8° | 131.6° |
C7 | C8 | C13 | H13 | 133.2° | 107.4° |
C8 | C7 | C10 | C11 | 36.4° | 17.2° |
C8 | C7 | C10 | H101 | 161.7° | 137.0° |
C8 | C7 | C10 | H102 | 88.9° | 102.6° |
C10 | C7 | C8 | N9 | 180.0° | 179.7° |
C10 | C7 | C8 | C13 | 0.4° | 0.4° |
C7 | C10 | C11 | N12 | 52.1° | 45.1° |
C7 | C10 | C11 | C31 | 179.4° | 168.3° |
C7 | C10 | C11 | H101 | 125.3° | 119.8° |
C7 | C10 | C11 | H102 | 125.3° | 119.8° |
C7 | C10 | C11 | H11 | 61.3° | 73.5° |
C7 | C10 | H101 | H102 | 117.7° | 120.3° |
C8 | N9 | C5 | HN9 | 180.0° | 180.0° |
C8 | N9 | C5 | C4 | 180.0° | 179.9° |
N9 | C8 | C13 | N12 | 160.2° | 168.1° |
N9 | C8 | C13 | C22 | 73.7° | 48.6° |
N9 | C8 | C13 | H13 | 46.4° | 72.4° |
C13 | C8 | N9 | C5 | 179.5° | 179.8° |
C13 | C8 | N9 | HN9 | 0.5° | 0.1° |
C8 | C13 | N12 | C22 | 120.7° | 119.5° |
C8 | C13 | N12 | H13 | 120.0° | 119.4° |
C8 | C13 | C22 | H13 | 120.7° | 121.0° |
C8 | C13 | N12 | C17 | 177.5° | 134.9° |
C8 | C13 | N12 | C11 | 1.7° | 45.4° |
C8 | C13 | C22 | C27 | 134.7° | 129.1° |
C8 | C13 | C22 | C23 | 44.9° | 50.6° |
N9 | C5 | C4 | H4 | 0.1° | 0.1° |
HN9 | N9 | C5 | C4 | 0.0° | 0.2° |
N12 | C13 | C22 | H13 | 113.7° | 121.1° |
C13 | N12 | C17 | C11 | 179.1° | 179.8° |
C13 | N12 | C17 | O20 | 0.5° | 3.8° |
C13 | N12 | C17 | C16 | 178.5° | 176.1° |
C13 | N12 | C11 | C31 | 159.4° | 173.2° |
C13 | N12 | C11 | C10 | 34.1° | 64.9° |
C13 | N12 | C11 | H11 | 83.5° | 53.8° |
N12 | C13 | C22 | C27 | 99.8° | 113.0° |
N12 | C13 | C22 | C23 | 80.6° | 67.3° |
C22 | C13 | N12 | C17 | 61.9° | 15.4° |
C22 | C13 | N12 | C11 | 119.0° | 164.8° |
C13 | C22 | C27 | C23 | 179.7° | 179.7° |
C13 | C22 | C27 | C26 | 179.7° | 180.0° |
C13 | C22 | C27 | H27 | 0.3° | 0.1° |
C13 | C22 | C23 | C24 | 179.7° | 179.7° |
C13 | C22 | C23 | H23 | 0.3° | 0.1° |
H13 | C13 | N12 | C17 | 57.4° | 105.7° |
H13 | C13 | N12 | C11 | 121.7° | 74.1° |
H13 | C13 | C22 | C27 | 14.0° | 8.1° |
H13 | C13 | C22 | C23 | 165.7° | 171.6° |
N12 | C17 | O20 | C16 | 179.0° | 179.9° |
N12 | C17 | C16 | N15 | 22.4° | 1.2° |
N12 | C17 | C16 | H161 | 147.7° | 119.5° |
N12 | C17 | C16 | H162 | 102.8° | 121.8° |
C17 | N12 | C11 | C31 | 21.5° | 6.5° |
C17 | N12 | C11 | C10 | 146.8° | 115.3° |
C17 | N12 | C11 | H11 | 95.7° | 126.0° |
C11 | N12 | C17 | O20 | 179.6° | 176.4° |
C11 | N12 | C17 | C16 | 0.6° | 3.7° |
N12 | C11 | C31 | N15 | 22.6° | 5.1° |
N12 | C11 | C31 | O32 | 158.5° | 175.2° |
N12 | C11 | C31 | C10 | 128.2° | 121.5° |
N12 | C11 | C31 | H11 | 113.4° | 119.9° |
N12 | C11 | C10 | H11 | 113.4° | 118.7° |
N12 | C11 | C10 | H101 | 177.4° | 165.0° |
N12 | C11 | C10 | H102 | 73.2° | 74.7° |
O20 | C17 | C16 | N15 | 158.5° | 178.7° |
O20 | C17 | C16 | H161 | 33.2° | 60.6° |
O20 | C17 | C16 | H162 | 76.3° | 58.1° |
C17 | C16 | N15 | H161 | 125.3° | 120.7° |
C17 | C16 | N15 | H162 | 125.2° | 120.7° |
C17 | C16 | H161 | H162 | 115.2° | 118.8° |
C17 | C16 | N15 | C31 | 21.2° | 2.6° |
C17 | C16 | N15 | C18 | 159.0° | 177.2° |
N15 | C16 | H161 | H162 | 115.2° | 118.7° |
C16 | N15 | C31 | C18 | 179.8° | 179.8° |
C16 | N15 | C31 | O32 | 179.4° | 179.6° |
C16 | N15 | C31 | C11 | 1.7° | 0.7° |
C16 | N15 | C18 | H181 | 54.7° | 0.1° |
C16 | N15 | C18 | H182 | 180.0° | 120.0° |
C16 | N15 | C18 | H183 | 54.7° | 120.0° |
H161 | C16 | N15 | C31 | 146.5° | 118.0° |
H161 | C16 | N15 | C18 | 33.7° | 62.1° |
H162 | C16 | N15 | C31 | 104.0° | 123.3° |
H162 | C16 | N15 | C18 | 75.8° | 56.5° |
N15 | C31 | O32 | C11 | 178.9° | 179.7° |
N15 | C31 | C11 | C10 | 150.8° | 116.4° |
N15 | C31 | C11 | H11 | 90.8° | 125.1° |
C31 | N15 | C18 | H181 | 125.5° | 179.8° |
C31 | N15 | C18 | H182 | 0.2° | 60.2° |
C31 | N15 | C18 | H183 | 125.1° | 59.8° |
C18 | N15 | C31 | O32 | 0.8° | 0.2° |
C18 | N15 | C31 | C11 | 178.1° | 179.5° |
N15 | C18 | H181 | H182 | 128.0° | 120.0° |
N15 | C18 | H181 | H183 | 116.0° | 119.9° |
N15 | C18 | H182 | H183 | 125.3° | 119.9° |
O32 | C31 | C11 | C10 | 30.2° | 63.3° |
O32 | C31 | C11 | H11 | 88.2° | 55.3° |
C31 | C11 | C10 | H11 | 118.1° | 118.1° |
C31 | C11 | C10 | H101 | 54.1° | 71.8° |
C31 | C11 | C10 | H102 | 55.4° | 48.5° |
C11 | C10 | H101 | H102 | 117.7° | 120.3° |
H11 | C11 | C10 | H101 | 64.0° | 46.3° |
H11 | C11 | C10 | H102 | 173.4° | 166.6° |
H181 | C18 | H182 | H183 | 109.5° | 120.1° |
C22 | C27 | C26 | H27 | 180.0° | 179.9° |
C22 | C27 | C26 | C25 | 0.0° | 0.0° |
C22 | C27 | C26 | H26 | 180.0° | 180.0° |
C27 | C22 | C23 | C24 | 0.0° | 0.5° |
C27 | C22 | C23 | H23 | 179.9° | 179.7° |
C23 | C22 | C27 | C26 | 0.0° | 0.3° |
C23 | C22 | C27 | H27 | 180.0° | 179.8° |
C22 | C23 | C24 | C25 | 0.0° | 0.5° |
C22 | C23 | C24 | O28 | 180.0° | 179.8° |
C22 | C23 | C24 | H23 | 180.0° | 179.8° |
C27 | C26 | C25 | H26 | 180.0° | 180.0° |
C27 | C26 | C25 | O30 | 180.0° | 180.0° |
C27 | C26 | C25 | C24 | 0.0° | 0.0° |
H27 | C27 | C26 | C25 | 180.0° | 180.0° |
H27 | C27 | C26 | H26 | 0.0° | 0.0° |
C26 | C25 | O30 | C24 | 179.9° | 180.0° |
C26 | C25 | O30 | C29 | 180.0° | 162.7° |
C26 | C25 | C24 | O28 | 179.9° | 180.0° |
C26 | C25 | C24 | C23 | 0.0° | 0.3° |
H26 | C26 | C25 | O30 | 0.0° | 0.0° |
H26 | C26 | C25 | C24 | 180.0° | 180.0° |
C25 | O30 | C29 | O28 | 0.2° | 27.1° |
C25 | O30 | C29 | H291 | 125.4° | 91.5° |
C25 | O30 | C29 | H292 | 125.1° | 145.6° |
O30 | C25 | C24 | O28 | 0.0° | 0.0° |
O30 | C25 | C24 | C23 | 180.0° | 179.8° |
C24 | C25 | O30 | C29 | 0.1° | 17.3° |
C25 | C24 | O28 | C29 | 0.1° | 17.3° |
C25 | C24 | O28 | C23 | 180.0° | 179.7° |
C25 | C24 | C23 | H23 | 180.0° | 179.7° |
O30 | C29 | O28 | H291 | 125.2° | 118.6° |
O30 | C29 | O28 | H292 | 125.3° | 118.6° |
O30 | C29 | H291 | H292 | 117.6° | 122.9° |
O30 | C29 | O28 | C24 | 0.2° | 27.1° |
O28 | C29 | H291 | H292 | 117.6° | 122.8° |
C29 | O28 | C24 | C23 | 179.9° | 163.0° |
H291 | C29 | O28 | C24 | 125.4° | 91.5° |
H292 | C29 | O28 | C24 | 125.1° | 145.7° |
O28 | C24 | C23 | H23 | 0.0° | 0.0° |