IYN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | N7 | sing | 1.39Å | 1.34Å | |
| C8 | C9 | sing | 1.55Å | 1.58Å | |
| N7 | C10 | sing | 1.48Å | 1.45Å | |
| C9 | C10 | sing | 1.55Å | 1.50Å | |
| N7 | C11 | sing | 1.47Å | 1.45Å | |
| C8 | C11 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.34Å | Aromatic |
| C12 | C15 | sing | 1.36Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C17 | doub | 1.41Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.42Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.34Å | 1.40Å | Aromatic |
| N18 | C19 | doub | 1.31Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.45Å | Aromatic |
| C16 | N21 | sing | 1.34Å | 1.38Å | Aromatic |
| C20 | N21 | doub | 1.31Å | 1.32Å | Aromatic |
| C19 | C22 | sing | 1.51Å | 1.51Å | |
| C20 | C23 | sing | 1.51Å | 1.49Å | |
| C8 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C1 | H25 | sing | 1.08Å | 1.08Å | |
| C4 | H26 | sing | 1.08Å | 1.08Å | |
| C5 | H27 | sing | 1.08Å | 1.08Å | |
| C6 | H28 | sing | 1.08Å | 1.08Å | |
| C8 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| C13 | H37 | sing | 1.08Å | 1.08Å | |
| C14 | H38 | sing | 1.08Å | 1.08Å | |
| C15 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 115.8° | 121.6° |
| N2 | C1 | C6 | 125.0° | 120.9° |
| N2 | C1 | H25 | 117.5° | 119.6° |
| N2 | C3 | C4 | 124.4° | 120.6° |
| N2 | C3 | N7 | 117.2° | 119.7° |
| C3 | C4 | C5 | 116.3° | 119.1° |
| C4 | C3 | N7 | 118.4° | 119.7° |
| C3 | C4 | H26 | 121.9° | 120.5° |
| C4 | C5 | C6 | 121.2° | 118.5° |
| C5 | C4 | H26 | 121.8° | 120.5° |
| C4 | C5 | H27 | 119.4° | 120.7° |
| C1 | C6 | C5 | 117.3° | 119.3° |
| C6 | C1 | H25 | 117.5° | 119.5° |
| C1 | C6 | H28 | 121.4° | 120.4° |
| C6 | C5 | H27 | 119.4° | 120.8° |
| C5 | C6 | H28 | 121.4° | 120.3° |
| C3 | N7 | C10 | 119.9° | 111.0° |
| C3 | N7 | C11 | 117.9° | 111.0° |
| C8 | C9 | C10 | 100.7° | 101.6° |
| C9 | C8 | C11 | 105.7° | 103.1° |
| C9 | C8 | C24 | 120.1° | 110.7° |
| C9 | C8 | H29 | 107.3° | 110.7° |
| C8 | C9 | H31 | 111.6° | 111.1° |
| C8 | C9 | H30 | 111.6° | 111.0° |
| N7 | C10 | C9 | 101.7° | 104.8° |
| C10 | N7 | C11 | 116.8° | 108.5° |
| N7 | C10 | H32 | 111.4° | 110.4° |
| N7 | C10 | H33 | 111.4° | 110.3° |
| C10 | C9 | H31 | 111.6° | 111.0° |
| C10 | C9 | H30 | 111.6° | 110.9° |
| C9 | C10 | H32 | 111.4° | 110.4° |
| C9 | C10 | H33 | 111.4° | 110.4° |
| N7 | C11 | C8 | 99.7° | 107.2° |
| N7 | C11 | H35 | 111.9° | 109.8° |
| N7 | C11 | H34 | 111.8° | 109.9° |
| C11 | C8 | C24 | 107.3° | 110.7° |
| C11 | C8 | H29 | 108.0° | 110.7° |
| C8 | C11 | H35 | 111.8° | 109.9° |
| C8 | C11 | H34 | 111.8° | 109.9° |
| C12 | C13 | C14 | 123.8° | 121.0° |
| C13 | C12 | C15 | 118.8° | 121.0° |
| C13 | C12 | H36 | 120.6° | 119.5° |
| C12 | C13 | H37 | 118.1° | 119.5° |
| C13 | C14 | C17 | 119.2° | 119.7° |
| C14 | C13 | H37 | 118.1° | 119.5° |
| C13 | C14 | H38 | 120.4° | 120.2° |
| C12 | C15 | C16 | 118.4° | 119.7° |
| C15 | C12 | H36 | 120.6° | 119.5° |
| C12 | C15 | H39 | 120.8° | 120.1° |
| C15 | C16 | C17 | 120.8° | 119.3° |
| C15 | C16 | N21 | 117.4° | 121.2° |
| C16 | C15 | H39 | 120.8° | 120.1° |
| C14 | C17 | C16 | 118.9° | 119.3° |
| C14 | C17 | N18 | 117.6° | 121.1° |
| C17 | C14 | H38 | 120.4° | 120.1° |
| C16 | C17 | N18 | 123.5° | 119.6° |
| C17 | C16 | N21 | 121.7° | 119.5° |
| C17 | N18 | C19 | 114.0° | 119.7° |
| N18 | C19 | C20 | 122.3° | 120.7° |
| N18 | C19 | C22 | 119.0° | 119.6° |
| C19 | C20 | N21 | 124.2° | 120.7° |
| C20 | C19 | C22 | 118.6° | 119.6° |
| C19 | C20 | C23 | 120.7° | 119.7° |
| C16 | N21 | C20 | 114.2° | 119.7° |
| N21 | C20 | C23 | 115.1° | 119.6° |
| C19 | C22 | H41 | 109.5° | 109.5° |
| C19 | C22 | H40 | 109.5° | 109.5° |
| C19 | C22 | H42 | 109.5° | 109.4° |
| C20 | C23 | C24 | 113.5° | 109.4° |
| C20 | C23 | H43 | 108.5° | 109.5° |
| C20 | C23 | H44 | 108.4° | 109.4° |
| C8 | C24 | C23 | 109.3° | 109.5° |
| C24 | C8 | H29 | 107.9° | 110.7° |
| C8 | C24 | H45 | 109.5° | 109.4° |
| C8 | C24 | H46 | 109.5° | 109.4° |
| C24 | C23 | H43 | 108.5° | 109.6° |
| C24 | C23 | H44 | 108.5° | 109.5° |
| C23 | C24 | H45 | 109.5° | 109.5° |
| C23 | C24 | H46 | 109.5° | 109.6° |
| H31 | C9 | H30 | 109.5° | 110.9° |
| H32 | C10 | H33 | 109.5° | 110.4° |
| H35 | C11 | H34 | 109.5° | 110.0° |
| H41 | C22 | H40 | 109.5° | 109.5° |
| H41 | C22 | H42 | 109.5° | 109.4° |
| H40 | C22 | H42 | 109.5° | 109.5° |
| H43 | C23 | H44 | 109.5° | 109.5° |
| H45 | C24 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | C4 | 0.8° | 0.1° |
| N2 | C1 | C6 | H25 | 180.0° | 179.7° |
| N2 | C1 | C6 | C5 | 2.8° | 0.0° |
| C1 | N2 | C3 | N7 | 178.9° | 180.0° |
| N2 | C1 | C6 | H28 | 177.1° | 180.0° |
| N2 | C3 | C4 | N7 | 178.0° | 179.9° |
| N2 | C3 | C4 | C5 | 1.2° | 0.1° |
| C3 | N2 | C1 | C6 | 2.9° | 0.1° |
| N2 | C3 | N7 | C10 | 169.9° | 120.1° |
| N2 | C3 | N7 | C11 | 16.7° | 0.7° |
| C3 | N2 | C1 | H25 | 177.1° | 179.7° |
| N2 | C3 | C4 | H26 | 178.9° | 180.0° |
| C3 | C4 | C5 | H26 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.2° | 0.1° |
| C4 | C3 | N7 | C10 | 11.9° | 59.8° |
| C4 | C3 | N7 | C11 | 165.1° | 179.4° |
| C3 | C4 | C5 | H27 | 178.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.1° |
| C4 | C5 | C6 | H27 | 180.0° | 179.9° |
| C5 | C4 | C3 | N7 | 176.9° | 180.0° |
| C4 | C5 | C6 | H28 | 179.4° | 180.0° |
| C1 | C6 | C5 | H28 | 180.0° | 180.0° |
| C1 | C6 | C5 | H27 | 179.4° | 180.0° |
| C5 | C6 | C1 | H25 | 177.2° | 179.7° |
| C6 | C5 | C4 | H26 | 178.8° | 180.0° |
| C3 | N7 | C10 | C11 | 153.5° | 122.3° |
| C3 | N7 | C10 | C9 | 175.4° | 146.3° |
| C3 | N7 | C11 | C8 | 151.4° | 123.2° |
| N7 | C3 | C4 | H26 | 3.1° | 0.1° |
| C3 | N7 | C10 | H32 | 65.8° | 94.7° |
| C3 | N7 | C10 | H33 | 56.7° | 27.5° |
| C3 | N7 | C11 | H35 | 33.1° | 3.8° |
| C3 | N7 | C11 | H34 | 90.2° | 117.3° |
| C8 | C9 | C10 | N7 | 34.8° | 37.0° |
| C8 | C9 | C10 | H31 | 118.6° | 118.2° |
| C8 | C9 | C10 | H30 | 118.5° | 118.0° |
| C9 | C8 | C11 | N7 | 25.2° | 22.3° |
| C9 | C8 | C11 | C24 | 129.3° | 118.4° |
| C9 | C8 | C11 | H29 | 114.6° | 118.4° |
| C9 | C8 | C24 | H29 | 123.3° | 123.2° |
| C9 | C8 | C24 | C23 | 177.2° | 66.4° |
| C8 | C9 | H31 | H30 | 124.1° | 124.0° |
| C8 | C9 | C10 | H32 | 153.6° | 155.9° |
| C8 | C9 | C10 | H33 | 83.9° | 81.8° |
| C9 | C8 | C11 | H35 | 143.7° | 141.7° |
| C9 | C8 | C11 | H34 | 93.1° | 97.1° |
| C9 | C8 | C24 | H45 | 62.8° | 173.6° |
| C9 | C8 | C24 | H46 | 57.3° | 53.6° |
| N7 | C10 | C9 | H32 | 118.7° | 118.9° |
| N7 | C10 | C9 | H33 | 118.7° | 118.8° |
| C10 | N7 | C11 | C8 | 2.6° | 0.9° |
| N7 | C10 | C9 | H31 | 153.4° | 155.2° |
| N7 | C10 | C9 | H30 | 83.7° | 81.0° |
| N7 | C10 | H32 | H33 | 123.6° | 122.2° |
| C10 | N7 | C11 | H35 | 121.0° | 118.5° |
| C10 | N7 | C11 | H34 | 115.8° | 120.4° |
| C9 | C10 | N7 | C11 | 21.9° | 24.0° |
| C10 | C9 | C8 | C11 | 38.8° | 35.6° |
| C10 | C9 | C8 | C24 | 160.1° | 154.0° |
| C10 | C9 | C8 | H29 | 76.3° | 82.8° |
| C10 | C9 | H31 | H30 | 124.1° | 123.8° |
| C9 | C10 | H32 | H33 | 123.6° | 122.3° |
| N7 | C11 | C8 | H35 | 118.4° | 119.4° |
| N7 | C11 | C8 | H34 | 118.4° | 119.4° |
| N7 | C11 | C8 | C24 | 154.5° | 140.7° |
| N7 | C11 | C8 | H29 | 89.4° | 96.1° |
| C11 | N7 | C10 | H32 | 140.7° | 143.0° |
| C11 | N7 | C10 | H33 | 96.8° | 94.8° |
| N7 | C11 | H35 | H34 | 124.6° | 121.0° |
| C11 | C8 | C24 | H29 | 116.1° | 123.2° |
| C11 | C8 | C24 | C23 | 62.2° | 179.9° |
| C11 | C8 | C9 | H31 | 157.4° | 153.7° |
| C11 | C8 | C9 | H30 | 79.7° | 82.4° |
| C8 | C11 | H35 | H34 | 124.5° | 121.2° |
| C11 | C8 | C24 | H45 | 57.7° | 59.9° |
| C11 | C8 | C24 | H46 | 177.8° | 60.0° |
| C12 | C13 | C14 | H37 | 180.0° | 179.9° |
| C13 | C12 | C15 | H36 | 180.0° | 179.7° |
| C13 | C12 | C15 | C16 | 1.3° | 0.0° |
| C12 | C13 | C14 | C17 | 2.3° | 0.0° |
| C12 | C13 | C14 | H38 | 177.7° | 180.0° |
| C13 | C12 | C15 | H39 | 178.7° | 179.9° |
| C14 | C13 | C12 | C15 | 1.4° | 0.0° |
| C13 | C14 | C17 | H38 | 180.0° | 180.0° |
| C13 | C14 | C17 | C16 | 0.5° | 0.0° |
| C13 | C14 | C17 | N18 | 178.6° | 180.0° |
| C14 | C13 | C12 | H36 | 178.6° | 179.7° |
| C12 | C15 | C16 | H39 | 180.0° | 180.0° |
| C12 | C15 | C16 | C17 | 3.0° | 0.0° |
| C12 | C15 | C16 | N21 | 179.8° | 180.0° |
| C15 | C12 | C13 | H37 | 178.6° | 179.9° |
| C15 | C16 | C17 | C14 | 2.2° | 0.0° |
| C15 | C16 | C17 | N21 | 177.0° | 180.0° |
| C15 | C16 | C17 | N18 | 178.9° | 180.0° |
| C15 | C16 | N21 | C20 | 177.8° | 179.9° |
| C16 | C15 | C12 | H36 | 178.7° | 179.8° |
| C14 | C17 | C16 | N18 | 179.0° | 180.0° |
| C14 | C17 | N18 | C19 | 177.7° | 180.0° |
| C14 | C17 | C16 | N21 | 179.2° | 180.0° |
| C17 | C14 | C13 | H37 | 177.7° | 179.9° |
| C16 | C17 | N18 | C19 | 3.3° | 0.0° |
| C17 | C16 | N21 | C20 | 0.6° | 0.1° |
| C16 | C17 | C14 | H38 | 179.6° | 180.0° |
| C17 | C16 | C15 | H39 | 177.0° | 180.0° |
| C17 | N18 | C19 | C20 | 3.7° | 0.0° |
| N18 | C17 | C16 | N21 | 1.8° | 0.0° |
| C17 | N18 | C19 | C22 | 178.8° | 179.9° |
| N18 | C17 | C14 | H38 | 1.4° | 0.0° |
| N18 | C19 | C20 | C22 | 177.5° | 180.0° |
| N18 | C19 | C20 | N21 | 3.0° | 0.0° |
| N18 | C19 | C20 | C23 | 176.3° | 180.0° |
| N18 | C19 | C22 | H41 | 0.0° | 90.0° |
| N18 | C19 | C22 | H40 | 120.0° | 150.0° |
| N18 | C19 | C22 | H42 | 120.0° | 30.0° |
| C19 | C20 | N21 | C16 | 1.1° | 0.1° |
| C19 | C20 | N21 | C23 | 179.3° | 180.0° |
| C19 | C20 | C23 | C24 | 86.2° | 90.0° |
| C20 | C19 | C22 | H41 | 177.6° | 90.1° |
| C20 | C19 | C22 | H40 | 62.4° | 29.9° |
| C20 | C19 | C22 | H42 | 57.5° | 150.0° |
| C19 | C20 | C23 | H43 | 153.2° | 150.0° |
| C19 | C20 | C23 | H44 | 34.4° | 30.0° |
| C16 | N21 | C20 | C23 | 178.2° | 179.9° |
| N21 | C16 | C15 | H39 | 0.2° | 0.0° |
| N21 | C20 | C19 | C22 | 179.6° | 180.0° |
| N21 | C20 | C23 | C24 | 94.5° | 90.0° |
| N21 | C20 | C23 | H43 | 26.1° | 30.1° |
| N21 | C20 | C23 | H44 | 144.9° | 150.0° |
| C22 | C19 | C20 | C23 | 1.2° | 0.0° |
| C19 | C22 | H41 | H40 | 120.0° | 120.0° |
| C19 | C22 | H41 | H42 | 120.0° | 119.9° |
| C19 | C22 | H40 | H42 | 120.0° | 120.0° |
| C20 | C23 | C24 | C8 | 170.5° | 180.0° |
| C20 | C23 | C24 | H43 | 120.6° | 120.0° |
| C20 | C23 | C24 | H44 | 120.6° | 119.9° |
| C20 | C23 | H43 | H44 | 118.1° | 119.9° |
| C20 | C23 | C24 | H45 | 69.5° | 60.1° |
| C20 | C23 | C24 | H46 | 50.5° | 60.0° |
| C8 | C24 | C23 | H45 | 120.0° | 120.0° |
| C8 | C24 | C23 | H46 | 120.0° | 120.0° |
| C24 | C8 | C9 | H31 | 81.3° | 87.9° |
| C24 | C8 | C9 | H30 | 41.6° | 36.0° |
| C24 | C8 | C11 | H35 | 87.0° | 100.0° |
| C24 | C8 | C11 | H34 | 36.2° | 21.3° |
| C8 | C24 | C23 | H43 | 68.9° | 60.0° |
| C8 | C24 | C23 | H44 | 49.9° | 60.0° |
| C8 | C24 | H45 | H46 | 120.1° | 119.9° |
| C23 | C24 | C8 | H29 | 53.9° | 56.7° |
| C24 | C23 | H43 | H44 | 118.2° | 120.0° |
| C23 | C24 | H45 | H46 | 120.1° | 120.1° |
| H25 | C1 | C6 | H28 | 2.9° | 0.2° |
| H26 | C4 | C5 | H27 | 1.2° | 0.1° |
| H27 | C5 | C6 | H28 | 0.6° | 0.1° |
| H29 | C8 | C9 | H31 | 42.3° | 35.3° |
| H29 | C8 | C9 | H30 | 165.2° | 159.2° |
| H29 | C8 | C11 | H35 | 29.0° | 23.2° |
| H29 | C8 | C11 | H34 | 152.2° | 144.5° |
| H29 | C8 | C24 | H45 | 173.9° | 63.3° |
| H29 | C8 | C24 | H46 | 66.0° | 176.8° |
| H31 | C9 | C10 | H32 | 87.9° | 85.9° |
| H31 | C9 | C10 | H33 | 34.7° | 36.4° |
| H30 | C9 | C10 | H32 | 35.0° | 37.9° |
| H30 | C9 | C10 | H33 | 157.6° | 160.2° |
| H36 | C12 | C13 | H37 | 1.4° | 0.3° |
| H36 | C12 | C15 | H39 | 1.3° | 0.2° |
| H37 | C13 | C14 | H38 | 2.2° | 0.0° |
| H41 | C22 | H40 | H42 | 120.0° | 120.0° |
| H43 | C23 | C24 | H45 | 51.1° | 60.0° |
| H43 | C23 | C24 | H46 | 171.1° | 180.0° |
| H44 | C23 | C24 | H45 | 169.9° | 180.0° |
| H44 | C23 | C24 | H46 | 70.0° | 60.0° |
