IAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.40Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | N7 | sing | 1.39Å | 1.41Å | |
| N7 | C8 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | O10 | sing | 1.43Å | 1.44Å | |
| O10 | C11 | sing | 1.43Å | 1.44Å | |
| N7 | C12 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C5 | C13 | sing | 1.51Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | N16 | sing | 1.36Å | 1.44Å | |
| N16 | C17 | sing | 1.47Å | 1.39Å | |
| C17 | C18 | sing | 1.54Å | 1.44Å | |
| C15 | N19 | doub | 1.28Å | 1.35Å | |
| C18 | N19 | sing | 1.47Å | 1.38Å | |
| N16 | C20 | sing | 1.46Å | 1.44Å | |
| C18 | C21 | sing | 1.51Å | 1.47Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H42 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H44 | sing | 1.09Å | 1.10Å | |
| C20 | H43 | sing | 1.09Å | 1.10Å | |
| C20 | H45 | sing | 1.09Å | 1.10Å | |
| C22 | H46 | sing | 1.08Å | 1.08Å | |
| C23 | H47 | sing | 1.08Å | 1.08Å | |
| C24 | H48 | sing | 1.08Å | 1.08Å | |
| C25 | H49 | sing | 1.08Å | 1.08Å | |
| C26 | H50 | sing | 1.08Å | 1.08Å | |
| C2 | H27 | sing | 1.08Å | 1.08Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C4 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | H40 | sing | 1.09Å | 1.10Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 116.6° | 119.1° |
| C2 | C1 | N6 | 126.9° | 120.6° |
| C2 | C1 | N7 | 114.7° | 119.7° |
| C1 | C2 | H27 | 121.7° | 120.4° |
| C2 | C3 | C4 | 116.8° | 118.5° |
| C3 | C2 | H27 | 121.7° | 120.5° |
| C2 | C3 | H28 | 121.6° | 120.8° |
| C3 | C4 | C5 | 122.0° | 119.4° |
| C4 | C3 | H28 | 121.6° | 120.7° |
| C3 | C4 | H29 | 119.0° | 120.4° |
| C4 | C5 | N6 | 123.2° | 120.8° |
| C4 | C5 | C13 | 115.1° | 119.6° |
| C5 | C4 | H29 | 119.0° | 120.3° |
| C1 | N6 | C5 | 114.5° | 121.6° |
| N6 | C1 | N7 | 118.3° | 119.7° |
| N6 | C5 | C13 | 121.6° | 119.5° |
| C1 | N7 | C8 | 122.0° | 111.0° |
| C1 | N7 | C12 | 112.3° | 111.0° |
| N7 | C8 | C9 | 115.3° | 109.3° |
| C8 | N7 | C12 | 118.7° | 110.7° |
| N7 | C8 | H31 | 108.0° | 109.5° |
| N7 | C8 | H30 | 108.0° | 109.5° |
| C8 | C9 | O10 | 121.7° | 109.2° |
| C9 | C8 | H31 | 108.0° | 109.5° |
| C9 | C8 | H30 | 108.0° | 109.5° |
| C8 | C9 | H33 | 106.3° | 109.5° |
| C8 | C9 | H32 | 106.3° | 109.4° |
| C9 | O10 | C11 | 114.9° | 113.8° |
| O10 | C9 | H33 | 106.3° | 109.5° |
| O10 | C9 | H32 | 106.3° | 109.5° |
| O10 | C11 | C12 | 120.0° | 109.3° |
| O10 | C11 | H35 | 106.8° | 109.5° |
| O10 | C11 | H34 | 106.8° | 109.5° |
| N7 | C12 | C11 | 117.9° | 109.3° |
| N7 | C12 | H36 | 107.3° | 109.5° |
| N7 | C12 | H37 | 107.3° | 109.5° |
| C12 | C11 | H35 | 106.8° | 109.5° |
| C12 | C11 | H34 | 106.8° | 109.6° |
| C11 | C12 | H36 | 107.3° | 109.5° |
| C11 | C12 | H37 | 107.3° | 109.5° |
| C5 | C13 | C14 | 120.5° | 109.5° |
| C5 | C13 | H39 | 106.7° | 109.5° |
| C5 | C13 | H38 | 106.7° | 109.4° |
| C13 | C14 | C15 | 115.8° | 109.5° |
| C14 | C13 | H39 | 106.6° | 109.5° |
| C14 | C13 | H38 | 106.7° | 109.5° |
| C13 | C14 | H40 | 107.9° | 109.5° |
| C13 | C14 | H41 | 107.9° | 109.5° |
| C14 | C15 | N16 | 133.0° | 122.7° |
| C14 | C15 | N19 | 117.0° | 122.7° |
| C15 | C14 | H40 | 107.9° | 109.4° |
| C15 | C14 | H41 | 107.9° | 109.5° |
| C15 | N16 | C17 | 106.8° | 108.3° |
| N16 | C15 | N19 | 110.0° | 114.6° |
| C15 | N16 | C20 | 128.8° | 125.8° |
| N16 | C17 | C18 | 105.8° | 103.1° |
| C17 | N16 | C20 | 124.4° | 125.8° |
| N16 | C17 | H1 | 110.4° | 110.7° |
| N16 | C17 | H42 | 110.4° | 110.8° |
| C17 | C18 | N19 | 109.7° | 103.8° |
| C17 | C18 | C21 | 130.3° | 110.6° |
| C18 | C17 | H1 | 110.4° | 110.7° |
| C18 | C17 | H42 | 110.4° | 110.7° |
| C17 | C18 | H2 | 91.6° | 110.6° |
| C15 | N19 | C18 | 107.7° | 110.2° |
| N19 | C18 | C21 | 119.7° | 110.5° |
| N19 | C18 | H2 | 91.7° | 110.5° |
| N16 | C20 | H44 | 109.5° | 109.5° |
| N16 | C20 | H43 | 109.5° | 109.5° |
| N16 | C20 | H45 | 109.5° | 109.4° |
| C18 | C21 | C22 | 121.7° | 120.0° |
| C18 | C21 | C26 | 119.7° | 120.0° |
| C21 | C18 | H2 | 91.6° | 110.6° |
| C21 | C22 | C23 | 122.3° | 120.0° |
| C22 | C21 | C26 | 118.4° | 120.0° |
| C21 | C22 | H46 | 118.9° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C23 | C22 | H46 | 118.9° | 120.0° |
| C22 | C23 | H47 | 120.2° | 120.0° |
| C23 | C24 | C25 | 118.2° | 120.0° |
| C24 | C23 | H47 | 120.2° | 120.0° |
| C23 | C24 | H48 | 120.9° | 120.0° |
| C24 | C25 | C26 | 122.2° | 120.0° |
| C25 | C24 | H48 | 120.9° | 120.0° |
| C24 | C25 | H49 | 118.9° | 120.0° |
| C21 | C26 | C25 | 119.0° | 120.0° |
| C21 | C26 | H50 | 120.5° | 120.0° |
| C26 | C25 | H49 | 118.9° | 120.0° |
| C25 | C26 | H50 | 120.5° | 120.0° |
| H35 | C11 | H34 | 109.5° | 109.5° |
| H39 | C13 | H38 | 109.4° | 109.5° |
| H1 | C17 | H42 | 109.5° | 110.6° |
| H44 | C20 | H43 | 109.5° | 109.5° |
| H44 | C20 | H45 | 109.5° | 109.4° |
| H43 | C20 | H45 | 109.4° | 109.5° |
| H31 | C8 | H30 | 109.5° | 109.6° |
| H33 | C9 | H32 | 109.5° | 109.6° |
| H36 | C12 | H37 | 109.5° | 109.6° |
| H40 | C14 | H41 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H27 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | N6 | N7 | 175.5° | 179.7° |
| C2 | C1 | N6 | C5 | 1.8° | 0.1° |
| C2 | C1 | N7 | C8 | 144.7° | 180.0° |
| C2 | C1 | N7 | C12 | 5.8° | 56.4° |
| C1 | C2 | C3 | H28 | 179.6° | 180.0° |
| C2 | C3 | C4 | H28 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.8° | 0.0° |
| C3 | C2 | C1 | N6 | 0.5° | 0.0° |
| C3 | C2 | C1 | N7 | 176.1° | 179.7° |
| C2 | C3 | C4 | H29 | 178.3° | 180.0° |
| C3 | C4 | C5 | H29 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 3.3° | 0.0° |
| C3 | C4 | C5 | C13 | 179.1° | 180.0° |
| C4 | C3 | C2 | H27 | 179.6° | 179.9° |
| C4 | C5 | N6 | C1 | 3.1° | 0.0° |
| C4 | C5 | N6 | C13 | 175.6° | 180.0° |
| C4 | C5 | C13 | C14 | 125.0° | 125.0° |
| C4 | C5 | C13 | H39 | 113.5° | 115.0° |
| C4 | C5 | C13 | H38 | 3.4° | 5.0° |
| C5 | C4 | C3 | H28 | 178.3° | 180.0° |
| N6 | C1 | N7 | C8 | 39.3° | 0.3° |
| N6 | C1 | N7 | C12 | 170.3° | 123.9° |
| C1 | N6 | C5 | C13 | 178.7° | 179.9° |
| N6 | C1 | C2 | H27 | 179.6° | 180.0° |
| C5 | N6 | C1 | N7 | 177.3° | 179.7° |
| N6 | C5 | C13 | C14 | 50.9° | 55.0° |
| N6 | C5 | C13 | H39 | 70.6° | 65.0° |
| N6 | C5 | C13 | H38 | 172.5° | 175.0° |
| N6 | C5 | C4 | H29 | 176.7° | 180.0° |
| C1 | N7 | C8 | C12 | 148.6° | 123.8° |
| C1 | N7 | C8 | C9 | 128.0° | 177.6° |
| C1 | N7 | C12 | C11 | 132.6° | 177.6° |
| N7 | C1 | C2 | H27 | 3.9° | 0.3° |
| C1 | N7 | C8 | H31 | 7.1° | 62.4° |
| C1 | N7 | C8 | H30 | 111.2° | 57.7° |
| C1 | N7 | C12 | H36 | 106.2° | 62.4° |
| C1 | N7 | C12 | H37 | 11.4° | 57.7° |
| N7 | C8 | C9 | H31 | 120.8° | 119.9° |
| N7 | C8 | C9 | H30 | 120.8° | 119.9° |
| N7 | C8 | C9 | O10 | 29.3° | 56.8° |
| C8 | N7 | C12 | C11 | 18.9° | 58.6° |
| N7 | C8 | H31 | H30 | 117.4° | 120.1° |
| N7 | C8 | C9 | H33 | 92.4° | 176.8° |
| N7 | C8 | C9 | H32 | 151.0° | 63.1° |
| C8 | N7 | C12 | H36 | 102.3° | 61.3° |
| C8 | N7 | C12 | H37 | 140.1° | 178.5° |
| C8 | C9 | O10 | H33 | 121.7° | 119.9° |
| C8 | C9 | O10 | H32 | 121.7° | 119.8° |
| C8 | C9 | O10 | C11 | 34.2° | 58.6° |
| C9 | C8 | N7 | C12 | 20.7° | 58.6° |
| C9 | C8 | H31 | H30 | 117.4° | 120.1° |
| C8 | C9 | H33 | H32 | 114.5° | 120.1° |
| C9 | O10 | C11 | C12 | 31.0° | 58.7° |
| C9 | O10 | C11 | H35 | 90.5° | 178.6° |
| C9 | O10 | C11 | H34 | 152.5° | 61.3° |
| O10 | C9 | C8 | H31 | 150.1° | 63.1° |
| O10 | C9 | C8 | H30 | 91.6° | 176.8° |
| O10 | C9 | H33 | H32 | 114.5° | 120.2° |
| O10 | C11 | C12 | N7 | 24.4° | 56.9° |
| O10 | C11 | C12 | H35 | 121.5° | 119.9° |
| O10 | C11 | C12 | H34 | 121.5° | 119.9° |
| O10 | C11 | H35 | H34 | 115.2° | 120.0° |
| C11 | O10 | C9 | H33 | 87.5° | 178.6° |
| C11 | O10 | C9 | H32 | 155.9° | 61.2° |
| O10 | C11 | C12 | H36 | 96.8° | 63.1° |
| O10 | C11 | C12 | H37 | 145.6° | 176.7° |
| N7 | C12 | C11 | H36 | 121.2° | 120.0° |
| N7 | C12 | C11 | H37 | 121.2° | 119.9° |
| N7 | C12 | C11 | H35 | 97.1° | 176.8° |
| N7 | C12 | C11 | H34 | 145.8° | 63.1° |
| C12 | N7 | C8 | H31 | 141.5° | 61.3° |
| C12 | N7 | C8 | H30 | 100.2° | 178.6° |
| N7 | C12 | H36 | H37 | 116.2° | 120.1° |
| C12 | C11 | H35 | H34 | 115.3° | 120.2° |
| C11 | C12 | H36 | H37 | 116.2° | 120.1° |
| C5 | C13 | C14 | H39 | 121.6° | 120.0° |
| C5 | C13 | C14 | H38 | 121.6° | 119.9° |
| C5 | C13 | C14 | C15 | 161.4° | 179.9° |
| C5 | C13 | H39 | H38 | 115.0° | 119.9° |
| C13 | C5 | C4 | H29 | 0.9° | 0.0° |
| C5 | C13 | C14 | H40 | 40.4° | 60.0° |
| C5 | C13 | C14 | H41 | 77.7° | 60.0° |
| C13 | C14 | C15 | H40 | 120.9° | 120.0° |
| C13 | C14 | C15 | H41 | 120.9° | 120.1° |
| C13 | C14 | C15 | N16 | 86.3° | 180.0° |
| C13 | C14 | C15 | N19 | 91.7° | 0.3° |
| C14 | C13 | H39 | H38 | 115.0° | 120.1° |
| C13 | C14 | H40 | H41 | 117.1° | 120.1° |
| C14 | C15 | N16 | N19 | 178.1° | 179.7° |
| C14 | C15 | N16 | C17 | 178.7° | 179.7° |
| C14 | C15 | N19 | C18 | 180.0° | 179.7° |
| C14 | C15 | N16 | C20 | 1.5° | 0.3° |
| C15 | C14 | C13 | H39 | 77.1° | 60.0° |
| C15 | C14 | C13 | H38 | 39.8° | 60.0° |
| C15 | C14 | H40 | H41 | 117.1° | 120.0° |
| C15 | N16 | C17 | C20 | 177.4° | 180.0° |
| C15 | N16 | C17 | C18 | 0.6° | 0.0° |
| N16 | C15 | N19 | C18 | 1.6° | 0.0° |
| C15 | N16 | C17 | H1 | 118.8° | 118.4° |
| C15 | N16 | C17 | H42 | 120.0° | 118.5° |
| C15 | N16 | C20 | H44 | 180.0° | 0.1° |
| C15 | N16 | C20 | H43 | 60.0° | 120.0° |
| C15 | N16 | C20 | H45 | 60.0° | 120.0° |
| N16 | C15 | C14 | H40 | 34.6° | 60.0° |
| N16 | C15 | C14 | H41 | 152.8° | 60.0° |
| N16 | C17 | C18 | H1 | 119.4° | 118.4° |
| N16 | C17 | C18 | H42 | 119.4° | 118.5° |
| C17 | N16 | C15 | N19 | 0.6° | 0.0° |
| N16 | C17 | C18 | N19 | 1.6° | 0.0° |
| N16 | C17 | C18 | C21 | 175.9° | 118.6° |
| N16 | C17 | H1 | H42 | 121.7° | 123.2° |
| N16 | C17 | C18 | H2 | 90.8° | 118.6° |
| C17 | N16 | C20 | H44 | 3.2° | 180.0° |
| C17 | N16 | C20 | H43 | 116.8° | 60.0° |
| C17 | N16 | C20 | H45 | 123.2° | 60.0° |
| C17 | C18 | N19 | C15 | 2.0° | 0.0° |
| C17 | C18 | N19 | C21 | 175.0° | 118.6° |
| C17 | C18 | N19 | H2 | 92.3° | 118.6° |
| C18 | C17 | N16 | C20 | 178.0° | 180.0° |
| C17 | C18 | C21 | H2 | 93.4° | 122.8° |
| C17 | C18 | C21 | C22 | 173.8° | 100.0° |
| C17 | C18 | C21 | C26 | 0.9° | 80.2° |
| C18 | C17 | H1 | H42 | 121.7° | 123.1° |
| N19 | C15 | N16 | C20 | 176.6° | 180.0° |
| C15 | N19 | C18 | C21 | 177.0° | 118.6° |
| C15 | N19 | C18 | H2 | 90.3° | 118.6° |
| N19 | C15 | C14 | H40 | 147.4° | 120.3° |
| N19 | C15 | C14 | H41 | 29.2° | 119.8° |
| N19 | C18 | C21 | H2 | 92.8° | 122.8° |
| N19 | C18 | C21 | C22 | 0.0° | 145.6° |
| N19 | C18 | C21 | C26 | 174.7° | 34.2° |
| N19 | C18 | C17 | H1 | 117.8° | 118.4° |
| N19 | C18 | C17 | H42 | 121.0° | 118.5° |
| C20 | N16 | C17 | H1 | 58.5° | 61.6° |
| C20 | N16 | C17 | H42 | 62.6° | 61.5° |
| N16 | C20 | H44 | H43 | 120.0° | 120.1° |
| N16 | C20 | H44 | H45 | 120.0° | 119.9° |
| N16 | C20 | H43 | H45 | 120.0° | 120.0° |
| C18 | C21 | C22 | C26 | 174.8° | 179.8° |
| C18 | C21 | C22 | C23 | 177.0° | 180.0° |
| C18 | C21 | C26 | C25 | 177.7° | 179.7° |
| C21 | C18 | C17 | H1 | 56.4° | 123.0° |
| C21 | C18 | C17 | H42 | 64.7° | 0.0° |
| C18 | C21 | C22 | H46 | 3.0° | 0.0° |
| C18 | C21 | C26 | H50 | 2.2° | 0.1° |
| C21 | C22 | C23 | H46 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.3° | 0.0° |
| C22 | C21 | C26 | C25 | 2.9° | 0.5° |
| C22 | C21 | C18 | H2 | 92.8° | 22.9° |
| C21 | C22 | C23 | H47 | 177.7° | 180.0° |
| C22 | C21 | C26 | H50 | 177.1° | 179.7° |
| C22 | C23 | C24 | H47 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 3.1° | 0.0° |
| C23 | C22 | C21 | C26 | 2.2° | 0.2° |
| C22 | C23 | C24 | H48 | 176.9° | 179.9° |
| C23 | C24 | C25 | H48 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 3.9° | 0.2° |
| C24 | C23 | C22 | H46 | 177.7° | 180.0° |
| C23 | C24 | C25 | H49 | 176.0° | 180.0° |
| C24 | C25 | C26 | C21 | 3.9° | 0.5° |
| C24 | C25 | C26 | H49 | 180.0° | 179.8° |
| C25 | C24 | C23 | H47 | 176.9° | 180.0° |
| C24 | C25 | C26 | H50 | 176.1° | 179.7° |
| C21 | C26 | C25 | H50 | 180.0° | 179.8° |
| C26 | C21 | C18 | H2 | 92.5° | 156.9° |
| C26 | C21 | C22 | H46 | 177.8° | 179.7° |
| C21 | C26 | C25 | H49 | 176.1° | 179.7° |
| C26 | C25 | C24 | H48 | 176.1° | 179.8° |
| H35 | C11 | C12 | H36 | 141.7° | 56.8° |
| H35 | C11 | C12 | H37 | 24.1° | 63.4° |
| H34 | C11 | C12 | H36 | 24.6° | 177.0° |
| H34 | C11 | C12 | H37 | 93.0° | 56.8° |
| H39 | C13 | C14 | H40 | 162.0° | 180.0° |
| H39 | C13 | C14 | H41 | 43.9° | 60.0° |
| H38 | C13 | C14 | H40 | 81.1° | 59.9° |
| H38 | C13 | C14 | H41 | 160.7° | 180.0° |
| H1 | C17 | C18 | H2 | 149.8° | 0.2° |
| H42 | C17 | C18 | H2 | 28.6° | 122.9° |
| H44 | C20 | H43 | H45 | 120.0° | 120.0° |
| H46 | C22 | C23 | H47 | 2.3° | 0.1° |
| H47 | C23 | C24 | H48 | 3.1° | 0.0° |
| H48 | C24 | C25 | H49 | 4.0° | 0.0° |
| H49 | C25 | C26 | H50 | 3.9° | 0.1° |
| H27 | C2 | C3 | H28 | 0.4° | 0.0° |
| H28 | C3 | C4 | H29 | 1.7° | 0.0° |
| H31 | C8 | C9 | H33 | 28.5° | 56.8° |
| H31 | C8 | C9 | H32 | 88.1° | 177.0° |
| H30 | C8 | C9 | H33 | 146.8° | 63.3° |
| H30 | C8 | C9 | H32 | 30.2° | 56.9° |
